USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 305 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 2 THR OG1 : rot 180:sc= -0.0996 USER MOD Single : A 8 GLN : amide:sc= -0.143 K(o=-0.14,f=-1.2!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.0692 X(o=-0.069,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.236 X(o=-0.24,f=-0.081) USER MOD Single : A 29 GLN :FLIP amide:sc= -0.0933 F(o=-1.2,f=-0.093) USER MOD Single : A 31 SER OG : rot 78:sc= 0.0326 USER MOD Single : A 34 ASN : amide:sc= -0.0297 X(o=-0.03,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 155:sc= -0.151 (180deg=-0.616) USER MOD Single : A 38 LYS NZ :NH3+ -120:sc= -0.299 (180deg=-1.76!) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.317 0.303 -15.245 1.00 42.13 N ATOM 2 CA GLY A 1 5.040 0.120 -14.582 1.00 15.01 C ATOM 3 C GLY A 1 5.193 -0.276 -13.127 1.00 2.43 C ATOM 4 O GLY A 1 5.640 0.522 -12.302 1.00 5.11 O ATOM 0 H1 GLY A 1 6.158 0.573 -16.237 1.00 42.13 H new ATOM 0 H2 GLY A 1 6.854 1.053 -14.764 1.00 42.13 H new ATOM 0 H3 GLY A 1 6.857 -0.585 -15.210 1.00 42.13 H new ATOM 0 HA2 GLY A 1 4.466 1.044 -14.645 1.00 15.01 H new ATOM 0 HA3 GLY A 1 4.469 -0.647 -15.106 1.00 15.01 H new ATOM 8 N THR A 2 4.820 -1.511 -12.808 1.00 62.33 N ATOM 9 CA THR A 2 4.916 -2.011 -11.442 1.00 40.54 C ATOM 10 C THR A 2 3.972 -1.256 -10.514 1.00 10.34 C ATOM 11 O THR A 2 4.082 -1.350 -9.291 1.00 43.12 O ATOM 12 CB THR A 2 6.353 -1.893 -10.901 1.00 23.11 C ATOM 13 OG1 THR A 2 7.292 -1.993 -11.978 1.00 21.05 O ATOM 14 CG2 THR A 2 6.635 -2.979 -9.873 1.00 52.13 C ATOM 0 H THR A 2 4.448 -2.184 -13.478 1.00 62.33 H new ATOM 0 HA THR A 2 4.631 -3.063 -11.469 1.00 40.54 H new ATOM 0 HB THR A 2 6.457 -0.921 -10.418 1.00 23.11 H new ATOM 0 HG1 THR A 2 8.203 -1.915 -11.626 1.00 21.05 H new ATOM 0 HG21 THR A 2 7.656 -2.875 -9.505 1.00 52.13 H new ATOM 0 HG22 THR A 2 5.938 -2.882 -9.041 1.00 52.13 H new ATOM 0 HG23 THR A 2 6.514 -3.958 -10.336 1.00 52.13 H new ATOM 22 N TRP A 3 3.045 -0.508 -11.101 1.00 35.31 N ATOM 23 CA TRP A 3 2.080 0.263 -10.324 1.00 60.44 C ATOM 24 C TRP A 3 0.997 -0.643 -9.748 1.00 50.23 C ATOM 25 O TRP A 3 0.484 -0.395 -8.657 1.00 21.42 O ATOM 26 CB TRP A 3 1.445 1.348 -11.195 1.00 12.12 C ATOM 27 CG TRP A 3 2.323 2.548 -11.382 1.00 53.35 C ATOM 28 CD1 TRP A 3 2.713 3.100 -12.569 1.00 4.51 C ATOM 29 CD2 TRP A 3 2.920 3.343 -10.352 1.00 31.31 C ATOM 30 NE1 TRP A 3 3.518 4.190 -12.338 1.00 12.32 N ATOM 31 CE2 TRP A 3 3.659 4.360 -10.986 1.00 40.50 C ATOM 32 CE3 TRP A 3 2.901 3.295 -8.955 1.00 73.34 C ATOM 33 CZ2 TRP A 3 4.372 5.319 -10.270 1.00 74.22 C ATOM 34 CZ3 TRP A 3 3.609 4.246 -8.246 1.00 53.45 C ATOM 35 CH2 TRP A 3 4.335 5.248 -8.904 1.00 64.21 C ATOM 0 H TRP A 3 2.941 -0.419 -12.112 1.00 35.31 H new ATOM 0 HA TRP A 3 2.610 0.735 -9.497 1.00 60.44 H new ATOM 0 HB2 TRP A 3 1.205 0.926 -12.171 1.00 12.12 H new ATOM 0 HB3 TRP A 3 0.504 1.662 -10.744 1.00 12.12 H new ATOM 0 HD1 TRP A 3 2.431 2.734 -13.545 1.00 4.51 H new ATOM 0 HE1 TRP A 3 3.942 4.777 -13.057 1.00 12.32 H new ATOM 0 HE3 TRP A 3 2.343 2.528 -8.439 1.00 73.34 H new ATOM 0 HZ2 TRP A 3 4.934 6.091 -10.775 1.00 74.22 H new ATOM 0 HZ3 TRP A 3 3.603 4.217 -7.166 1.00 53.45 H new ATOM 0 HH2 TRP A 3 4.876 5.979 -8.321 1.00 64.21 H new ATOM 46 N ASP A 4 0.654 -1.692 -10.488 1.00 12.33 N ATOM 47 CA ASP A 4 -0.368 -2.635 -10.049 1.00 31.02 C ATOM 48 C ASP A 4 -0.120 -4.019 -10.641 1.00 55.12 C ATOM 49 O ASP A 4 -1.027 -4.849 -10.704 1.00 72.31 O ATOM 50 CB ASP A 4 -1.758 -2.137 -10.448 1.00 42.24 C ATOM 51 CG ASP A 4 -2.564 -1.655 -9.258 1.00 74.15 C ATOM 52 OD1 ASP A 4 -2.869 -2.483 -8.375 1.00 14.32 O ATOM 53 OD2 ASP A 4 -2.891 -0.450 -9.211 1.00 73.53 O ATOM 0 H ASP A 4 1.069 -1.910 -11.394 1.00 12.33 H new ATOM 0 HA ASP A 4 -0.316 -2.709 -8.963 1.00 31.02 H new ATOM 0 HB2 ASP A 4 -1.657 -1.325 -11.168 1.00 42.24 H new ATOM 0 HB3 ASP A 4 -2.299 -2.940 -10.948 1.00 42.24 H new ATOM 58 N ASP A 5 1.112 -4.259 -11.075 1.00 31.10 N ATOM 59 CA ASP A 5 1.479 -5.542 -11.663 1.00 21.34 C ATOM 60 C ASP A 5 1.742 -6.582 -10.577 1.00 51.43 C ATOM 61 O ASP A 5 1.769 -7.783 -10.848 1.00 13.40 O ATOM 62 CB ASP A 5 2.717 -5.387 -12.547 1.00 52.45 C ATOM 63 CG ASP A 5 2.796 -6.450 -13.625 1.00 33.31 C ATOM 64 OD1 ASP A 5 1.891 -6.492 -14.484 1.00 72.01 O ATOM 65 OD2 ASP A 5 3.762 -7.242 -13.608 1.00 40.43 O ATOM 0 H ASP A 5 1.874 -3.582 -11.031 1.00 31.10 H new ATOM 0 HA ASP A 5 0.645 -5.884 -12.276 1.00 21.34 H new ATOM 0 HB2 ASP A 5 2.706 -4.402 -13.013 1.00 52.45 H new ATOM 0 HB3 ASP A 5 3.612 -5.436 -11.926 1.00 52.45 H new ATOM 70 N ILE A 6 1.936 -6.112 -9.350 1.00 2.42 N ATOM 71 CA ILE A 6 2.197 -7.000 -8.224 1.00 72.54 C ATOM 72 C ILE A 6 1.147 -8.103 -8.140 1.00 60.32 C ATOM 73 O ILE A 6 1.429 -9.209 -7.680 1.00 74.15 O ATOM 74 CB ILE A 6 2.223 -6.229 -6.892 1.00 15.13 C ATOM 75 CG1 ILE A 6 3.325 -5.168 -6.913 1.00 21.24 C ATOM 76 CG2 ILE A 6 2.425 -7.188 -5.728 1.00 53.02 C ATOM 77 CD1 ILE A 6 3.293 -4.239 -5.719 1.00 74.32 C ATOM 0 H ILE A 6 1.917 -5.121 -9.110 1.00 2.42 H new ATOM 0 HA ILE A 6 3.177 -7.446 -8.394 1.00 72.54 H new ATOM 0 HB ILE A 6 1.264 -5.727 -6.761 1.00 15.13 H new ATOM 0 HG12 ILE A 6 4.295 -5.664 -6.951 1.00 21.24 H new ATOM 0 HG13 ILE A 6 3.233 -4.578 -7.825 1.00 21.24 H new ATOM 0 HG21 ILE A 6 2.441 -6.627 -4.793 1.00 53.02 H new ATOM 0 HG22 ILE A 6 1.608 -7.909 -5.705 1.00 53.02 H new ATOM 0 HG23 ILE A 6 3.371 -7.715 -5.851 1.00 53.02 H new ATOM 0 HD11 ILE A 6 4.102 -3.513 -5.801 1.00 74.32 H new ATOM 0 HD12 ILE A 6 2.337 -3.715 -5.691 1.00 74.32 H new ATOM 0 HD13 ILE A 6 3.416 -4.818 -4.804 1.00 74.32 H new ATOM 89 N GLY A 7 -0.066 -7.794 -8.590 1.00 23.24 N ATOM 90 CA GLY A 7 -1.139 -8.770 -8.558 1.00 14.10 C ATOM 91 C GLY A 7 -1.719 -9.039 -9.933 1.00 11.25 C ATOM 92 O GLY A 7 -2.585 -9.899 -10.090 1.00 14.43 O ATOM 0 H GLY A 7 -0.324 -6.886 -8.976 1.00 23.24 H new ATOM 0 HA2 GLY A 7 -0.765 -9.703 -8.136 1.00 14.10 H new ATOM 0 HA3 GLY A 7 -1.929 -8.415 -7.897 1.00 14.10 H new ATOM 96 N GLN A 8 -1.241 -8.301 -10.929 1.00 55.32 N ATOM 97 CA GLN A 8 -1.720 -8.463 -12.297 1.00 14.11 C ATOM 98 C GLN A 8 -1.022 -9.632 -12.983 1.00 60.11 C ATOM 99 O GLN A 8 -1.343 -9.980 -14.119 1.00 3.12 O ATOM 100 CB GLN A 8 -1.493 -7.178 -13.095 1.00 40.11 C ATOM 101 CG GLN A 8 -2.680 -6.780 -13.958 1.00 5.42 C ATOM 102 CD GLN A 8 -2.586 -7.328 -15.368 1.00 43.52 C ATOM 103 OE1 GLN A 8 -1.500 -7.413 -15.942 1.00 43.14 O ATOM 104 NE2 GLN A 8 -3.726 -7.703 -15.935 1.00 14.30 N ATOM 0 H GLN A 8 -0.523 -7.586 -10.815 1.00 55.32 H new ATOM 0 HA GLN A 8 -2.789 -8.674 -12.258 1.00 14.11 H new ATOM 0 HB2 GLN A 8 -1.268 -6.366 -12.404 1.00 40.11 H new ATOM 0 HB3 GLN A 8 -0.618 -7.306 -13.732 1.00 40.11 H new ATOM 0 HG2 GLN A 8 -3.599 -7.139 -13.493 1.00 5.42 H new ATOM 0 HG3 GLN A 8 -2.747 -5.693 -13.998 1.00 5.42 H new ATOM 0 HE21 GLN A 8 -4.604 -7.615 -15.423 1.00 14.30 H new ATOM 0 HE22 GLN A 8 -3.724 -8.079 -16.883 1.00 14.30 H new ATOM 113 N GLY A 9 -0.064 -10.235 -12.285 1.00 72.43 N ATOM 114 CA GLY A 9 0.665 -11.359 -12.844 1.00 11.11 C ATOM 115 C GLY A 9 1.869 -11.743 -12.007 1.00 13.15 C ATOM 116 O GLY A 9 2.931 -12.060 -12.543 1.00 53.42 O ATOM 0 H GLY A 9 0.220 -9.965 -11.343 1.00 72.43 H new ATOM 0 HA2 GLY A 9 -0.003 -12.216 -12.928 1.00 11.11 H new ATOM 0 HA3 GLY A 9 0.993 -11.110 -13.853 1.00 11.11 H new ATOM 120 N ILE A 10 1.704 -11.713 -10.688 1.00 61.44 N ATOM 121 CA ILE A 10 2.787 -12.061 -9.776 1.00 15.41 C ATOM 122 C ILE A 10 2.242 -12.601 -8.458 1.00 64.30 C ATOM 123 O ILE A 10 2.950 -12.642 -7.452 1.00 72.24 O ATOM 124 CB ILE A 10 3.690 -10.847 -9.486 1.00 74.13 C ATOM 125 CG1 ILE A 10 3.943 -10.054 -10.770 1.00 75.01 C ATOM 126 CG2 ILE A 10 5.004 -11.301 -8.870 1.00 4.33 C ATOM 127 CD1 ILE A 10 4.834 -8.848 -10.570 1.00 33.23 C ATOM 0 H ILE A 10 0.832 -11.452 -10.228 1.00 61.44 H new ATOM 0 HA ILE A 10 3.378 -12.834 -10.267 1.00 15.41 H new ATOM 0 HB ILE A 10 3.183 -10.196 -8.774 1.00 74.13 H new ATOM 0 HG12 ILE A 10 4.397 -10.712 -11.510 1.00 75.01 H new ATOM 0 HG13 ILE A 10 2.987 -9.726 -11.179 1.00 75.01 H new ATOM 0 HG21 ILE A 10 5.632 -10.432 -8.671 1.00 4.33 H new ATOM 0 HG22 ILE A 10 4.806 -11.827 -7.936 1.00 4.33 H new ATOM 0 HG23 ILE A 10 5.518 -11.969 -9.561 1.00 4.33 H new ATOM 0 HD11 ILE A 10 4.970 -8.334 -11.522 1.00 33.23 H new ATOM 0 HD12 ILE A 10 4.372 -8.169 -9.854 1.00 33.23 H new ATOM 0 HD13 ILE A 10 5.803 -9.171 -10.190 1.00 33.23 H new ATOM 139 N GLY A 11 0.980 -13.018 -8.471 1.00 54.55 N ATOM 140 CA GLY A 11 0.362 -13.552 -7.272 1.00 70.31 C ATOM 141 C GLY A 11 -0.656 -14.633 -7.577 1.00 22.53 C ATOM 142 O GLY A 11 -0.677 -15.677 -6.924 1.00 30.02 O ATOM 0 H GLY A 11 0.374 -12.995 -9.291 1.00 54.55 H new ATOM 0 HA2 GLY A 11 1.134 -13.958 -6.619 1.00 70.31 H new ATOM 0 HA3 GLY A 11 -0.124 -12.743 -6.726 1.00 70.31 H new ATOM 146 N ARG A 12 -1.503 -14.384 -8.570 1.00 2.32 N ATOM 147 CA ARG A 12 -2.530 -15.343 -8.957 1.00 40.05 C ATOM 148 C ARG A 12 -2.776 -15.297 -10.463 1.00 34.24 C ATOM 149 O ARG A 12 -2.929 -16.334 -11.109 1.00 43.43 O ATOM 150 CB ARG A 12 -3.833 -15.058 -8.208 1.00 23.43 C ATOM 151 CG ARG A 12 -3.828 -15.551 -6.770 1.00 3.44 C ATOM 152 CD ARG A 12 -5.218 -15.970 -6.320 1.00 33.24 C ATOM 153 NE ARG A 12 -5.369 -17.423 -6.291 1.00 54.51 N ATOM 154 CZ ARG A 12 -6.530 -18.037 -6.091 1.00 50.10 C ATOM 155 NH1 ARG A 12 -7.635 -17.329 -5.903 1.00 50.33 N ATOM 156 NH2 ARG A 12 -6.587 -19.363 -6.079 1.00 1.51 N ATOM 0 H ARG A 12 -1.498 -13.526 -9.121 1.00 2.32 H new ATOM 0 HA ARG A 12 -2.178 -16.340 -8.693 1.00 40.05 H new ATOM 0 HB2 ARG A 12 -4.019 -13.984 -8.215 1.00 23.43 H new ATOM 0 HB3 ARG A 12 -4.659 -15.528 -8.742 1.00 23.43 H new ATOM 0 HG2 ARG A 12 -3.144 -16.395 -6.676 1.00 3.44 H new ATOM 0 HG3 ARG A 12 -3.455 -14.763 -6.116 1.00 3.44 H new ATOM 0 HD2 ARG A 12 -5.415 -15.565 -5.327 1.00 33.24 H new ATOM 0 HD3 ARG A 12 -5.961 -15.542 -6.992 1.00 33.24 H new ATOM 0 HE ARG A 12 -4.538 -17.997 -6.432 1.00 54.51 H new ATOM 0 HH11 ARG A 12 -7.595 -16.310 -5.912 1.00 50.33 H new ATOM 0 HH12 ARG A 12 -8.525 -17.803 -5.750 1.00 50.33 H new ATOM 0 HH21 ARG A 12 -5.739 -19.911 -6.223 1.00 1.51 H new ATOM 0 HH22 ARG A 12 -7.479 -19.834 -5.925 1.00 1.51 H new ATOM 170 N VAL A 13 -2.815 -14.088 -11.014 1.00 71.43 N ATOM 171 CA VAL A 13 -3.042 -13.907 -12.443 1.00 14.00 C ATOM 172 C VAL A 13 -2.025 -14.690 -13.265 1.00 41.32 C ATOM 173 O VAL A 13 -2.287 -15.057 -14.410 1.00 52.20 O ATOM 174 CB VAL A 13 -2.971 -12.420 -12.838 1.00 62.03 C ATOM 175 CG1 VAL A 13 -3.251 -12.248 -14.323 1.00 73.14 C ATOM 176 CG2 VAL A 13 -3.944 -11.600 -12.005 1.00 73.21 C ATOM 0 H VAL A 13 -2.692 -13.220 -10.493 1.00 71.43 H new ATOM 0 HA VAL A 13 -4.042 -14.284 -12.655 1.00 14.00 H new ATOM 0 HB VAL A 13 -1.963 -12.057 -12.638 1.00 62.03 H new ATOM 0 HG11 VAL A 13 -3.196 -11.191 -14.583 1.00 73.14 H new ATOM 0 HG12 VAL A 13 -2.511 -12.802 -14.899 1.00 73.14 H new ATOM 0 HG13 VAL A 13 -4.247 -12.627 -14.552 1.00 73.14 H new ATOM 0 HG21 VAL A 13 -3.880 -10.552 -12.298 1.00 73.21 H new ATOM 0 HG22 VAL A 13 -4.959 -11.962 -12.170 1.00 73.21 H new ATOM 0 HG23 VAL A 13 -3.691 -11.698 -10.949 1.00 73.21 H new ATOM 186 N ALA A 14 -0.862 -14.942 -12.673 1.00 33.32 N ATOM 187 CA ALA A 14 0.195 -15.684 -13.349 1.00 75.03 C ATOM 188 C ALA A 14 -0.237 -17.119 -13.632 1.00 64.21 C ATOM 189 O ALA A 14 -0.283 -17.548 -14.785 1.00 51.24 O ATOM 190 CB ALA A 14 1.467 -15.668 -12.516 1.00 4.31 C ATOM 0 H ALA A 14 -0.628 -14.643 -11.726 1.00 33.32 H new ATOM 0 HA ALA A 14 0.394 -15.197 -14.304 1.00 75.03 H new ATOM 0 HB1 ALA A 14 2.248 -16.226 -13.033 1.00 4.31 H new ATOM 0 HB2 ALA A 14 1.793 -14.638 -12.370 1.00 4.31 H new ATOM 0 HB3 ALA A 14 1.273 -16.128 -11.547 1.00 4.31 H new ATOM 196 N TYR A 15 -0.550 -17.857 -12.573 1.00 71.21 N ATOM 197 CA TYR A 15 -0.974 -19.246 -12.708 1.00 14.43 C ATOM 198 C TYR A 15 -2.300 -19.340 -13.458 1.00 25.11 C ATOM 199 O TYR A 15 -2.611 -20.366 -14.064 1.00 3.44 O ATOM 200 CB TYR A 15 -1.108 -19.896 -11.330 1.00 12.23 C ATOM 201 CG TYR A 15 0.189 -20.464 -10.800 1.00 32.03 C ATOM 202 CD1 TYR A 15 0.836 -21.502 -11.459 1.00 32.21 C ATOM 203 CD2 TYR A 15 0.767 -19.964 -9.640 1.00 10.34 C ATOM 204 CE1 TYR A 15 2.021 -22.025 -10.978 1.00 73.21 C ATOM 205 CE2 TYR A 15 1.952 -20.479 -9.152 1.00 63.45 C ATOM 206 CZ TYR A 15 2.575 -21.510 -9.825 1.00 21.10 C ATOM 207 OH TYR A 15 3.755 -22.028 -9.342 1.00 43.51 O ATOM 0 H TYR A 15 -0.518 -17.517 -11.612 1.00 71.21 H new ATOM 0 HA TYR A 15 -0.214 -19.778 -13.281 1.00 14.43 H new ATOM 0 HB2 TYR A 15 -1.487 -19.157 -10.624 1.00 12.23 H new ATOM 0 HB3 TYR A 15 -1.849 -20.694 -11.384 1.00 12.23 H new ATOM 0 HD1 TYR A 15 0.405 -21.907 -12.363 1.00 32.21 H new ATOM 0 HD2 TYR A 15 0.281 -19.158 -9.110 1.00 10.34 H new ATOM 0 HE1 TYR A 15 2.511 -22.833 -11.502 1.00 73.21 H new ATOM 0 HE2 TYR A 15 2.388 -20.077 -8.249 1.00 63.45 H new ATOM 0 HH TYR A 15 4.010 -21.553 -8.523 1.00 43.51 H new ATOM 217 N TRP A 16 -3.075 -18.263 -13.413 1.00 30.03 N ATOM 218 CA TRP A 16 -4.367 -18.223 -14.088 1.00 50.24 C ATOM 219 C TRP A 16 -4.190 -18.019 -15.589 1.00 75.21 C ATOM 220 O TRP A 16 -4.656 -18.826 -16.394 1.00 14.21 O ATOM 221 CB TRP A 16 -5.235 -17.105 -13.508 1.00 44.21 C ATOM 222 CG TRP A 16 -6.468 -17.606 -12.819 1.00 65.42 C ATOM 223 CD1 TRP A 16 -6.541 -18.169 -11.577 1.00 62.30 C ATOM 224 CD2 TRP A 16 -7.803 -17.592 -13.335 1.00 31.13 C ATOM 225 NE1 TRP A 16 -7.842 -18.506 -11.289 1.00 44.24 N ATOM 226 CE2 TRP A 16 -8.636 -18.161 -12.351 1.00 65.21 C ATOM 227 CE3 TRP A 16 -8.377 -17.152 -14.530 1.00 73.14 C ATOM 228 CZ2 TRP A 16 -10.009 -18.302 -12.529 1.00 52.42 C ATOM 229 CZ3 TRP A 16 -9.741 -17.292 -14.706 1.00 22.52 C ATOM 230 CH2 TRP A 16 -10.545 -17.862 -13.710 1.00 24.45 C ATOM 0 H TRP A 16 -2.832 -17.406 -12.916 1.00 30.03 H new ATOM 0 HA TRP A 16 -4.864 -19.180 -13.926 1.00 50.24 H new ATOM 0 HB2 TRP A 16 -4.643 -16.525 -12.800 1.00 44.21 H new ATOM 0 HB3 TRP A 16 -5.526 -16.427 -14.311 1.00 44.21 H new ATOM 0 HD1 TRP A 16 -5.700 -18.326 -10.918 1.00 62.30 H new ATOM 0 HE1 TRP A 16 -8.164 -18.942 -10.425 1.00 44.24 H new ATOM 0 HE3 TRP A 16 -7.766 -16.710 -15.303 1.00 73.14 H new ATOM 0 HZ2 TRP A 16 -10.630 -18.743 -11.763 1.00 52.42 H new ATOM 0 HZ3 TRP A 16 -10.195 -16.956 -15.627 1.00 22.52 H new ATOM 0 HH2 TRP A 16 -11.608 -17.956 -13.877 1.00 24.45 H new ATOM 241 N VAL A 17 -3.514 -16.936 -15.960 1.00 34.34 N ATOM 242 CA VAL A 17 -3.275 -16.628 -17.364 1.00 53.14 C ATOM 243 C VAL A 17 -2.399 -17.690 -18.019 1.00 10.02 C ATOM 244 O VAL A 17 -2.726 -18.208 -19.086 1.00 22.34 O ATOM 245 CB VAL A 17 -2.605 -15.251 -17.531 1.00 22.25 C ATOM 246 CG1 VAL A 17 -2.332 -14.964 -18.999 1.00 53.51 C ATOM 247 CG2 VAL A 17 -3.469 -14.160 -16.917 1.00 34.54 C ATOM 0 H VAL A 17 -3.122 -16.257 -15.307 1.00 34.34 H new ATOM 0 HA VAL A 17 -4.249 -16.612 -17.854 1.00 53.14 H new ATOM 0 HB VAL A 17 -1.650 -15.265 -17.005 1.00 22.25 H new ATOM 0 HG11 VAL A 17 -1.859 -13.987 -19.097 1.00 53.51 H new ATOM 0 HG12 VAL A 17 -1.670 -15.730 -19.403 1.00 53.51 H new ATOM 0 HG13 VAL A 17 -3.272 -14.969 -19.552 1.00 53.51 H new ATOM 0 HG21 VAL A 17 -2.980 -13.194 -17.044 1.00 34.54 H new ATOM 0 HG22 VAL A 17 -4.440 -14.143 -17.412 1.00 34.54 H new ATOM 0 HG23 VAL A 17 -3.607 -14.360 -15.854 1.00 34.54 H new ATOM 257 N GLY A 18 -1.283 -18.010 -17.371 1.00 21.20 N ATOM 258 CA GLY A 18 -0.376 -19.010 -17.905 1.00 12.23 C ATOM 259 C GLY A 18 -1.059 -20.341 -18.148 1.00 50.01 C ATOM 260 O GLY A 18 -0.628 -21.123 -18.996 1.00 52.20 O ATOM 0 H GLY A 18 -0.991 -17.595 -16.486 1.00 21.20 H new ATOM 0 HA2 GLY A 18 0.050 -18.647 -18.841 1.00 12.23 H new ATOM 0 HA3 GLY A 18 0.453 -19.152 -17.211 1.00 12.23 H new ATOM 264 N LYS A 19 -2.127 -20.602 -17.402 1.00 1.53 N ATOM 265 CA LYS A 19 -2.872 -21.848 -17.539 1.00 44.52 C ATOM 266 C LYS A 19 -3.745 -21.824 -18.789 1.00 55.02 C ATOM 267 O LYS A 19 -3.846 -22.819 -19.506 1.00 42.25 O ATOM 268 CB LYS A 19 -3.740 -22.086 -16.302 1.00 24.14 C ATOM 269 CG LYS A 19 -4.696 -23.257 -16.446 1.00 21.40 C ATOM 270 CD LYS A 19 -6.136 -22.789 -16.574 1.00 63.20 C ATOM 271 CE LYS A 19 -7.094 -23.963 -16.702 1.00 73.22 C ATOM 272 NZ LYS A 19 -8.310 -23.604 -17.484 1.00 64.12 N ATOM 0 H LYS A 19 -2.497 -19.966 -16.695 1.00 1.53 H new ATOM 0 HA LYS A 19 -2.155 -22.663 -17.633 1.00 44.52 H new ATOM 0 HB2 LYS A 19 -3.093 -22.260 -15.442 1.00 24.14 H new ATOM 0 HB3 LYS A 19 -4.314 -21.183 -16.092 1.00 24.14 H new ATOM 0 HG2 LYS A 19 -4.424 -23.844 -17.323 1.00 21.40 H new ATOM 0 HG3 LYS A 19 -4.601 -23.914 -15.581 1.00 21.40 H new ATOM 0 HD2 LYS A 19 -6.405 -22.192 -15.702 1.00 63.20 H new ATOM 0 HD3 LYS A 19 -6.233 -22.142 -17.446 1.00 63.20 H new ATOM 0 HE2 LYS A 19 -6.584 -24.797 -17.185 1.00 73.22 H new ATOM 0 HE3 LYS A 19 -7.388 -24.302 -15.709 1.00 73.22 H new ATOM 0 HZ1 LYS A 19 -8.938 -24.431 -17.549 1.00 64.12 H new ATOM 0 HZ2 LYS A 19 -8.810 -22.825 -17.010 1.00 64.12 H new ATOM 0 HZ3 LYS A 19 -8.032 -23.305 -18.440 1.00 64.12 H new ATOM 286 N ALA A 20 -4.375 -20.681 -19.044 1.00 64.54 N ATOM 287 CA ALA A 20 -5.237 -20.528 -20.210 1.00 2.14 C ATOM 288 C ALA A 20 -4.421 -20.518 -21.498 1.00 55.12 C ATOM 289 O ALA A 20 -4.708 -21.268 -22.432 1.00 60.22 O ATOM 290 CB ALA A 20 -6.059 -19.253 -20.093 1.00 73.23 C ATOM 0 H ALA A 20 -4.304 -19.848 -18.459 1.00 64.54 H new ATOM 0 HA ALA A 20 -5.914 -21.382 -20.247 1.00 2.14 H new ATOM 0 HB1 ALA A 20 -6.698 -19.151 -20.970 1.00 73.23 H new ATOM 0 HB2 ALA A 20 -6.677 -19.300 -19.197 1.00 73.23 H new ATOM 0 HB3 ALA A 20 -5.391 -18.394 -20.029 1.00 73.23 H new ATOM 296 N LEU A 21 -3.405 -19.664 -21.543 1.00 52.41 N ATOM 297 CA LEU A 21 -2.548 -19.555 -22.718 1.00 61.45 C ATOM 298 C LEU A 21 -1.644 -20.777 -22.847 1.00 63.13 C ATOM 299 O LEU A 21 -1.254 -21.160 -23.950 1.00 22.05 O ATOM 300 CB LEU A 21 -1.700 -18.285 -22.640 1.00 43.12 C ATOM 301 CG LEU A 21 -0.453 -18.364 -21.759 1.00 4.32 C ATOM 302 CD1 LEU A 21 0.748 -18.819 -22.573 1.00 25.10 C ATOM 303 CD2 LEU A 21 -0.176 -17.018 -21.104 1.00 73.02 C ATOM 0 H LEU A 21 -3.154 -19.036 -20.779 1.00 52.41 H new ATOM 0 HA LEU A 21 -3.187 -19.503 -23.600 1.00 61.45 H new ATOM 0 HB2 LEU A 21 -1.390 -18.016 -23.650 1.00 43.12 H new ATOM 0 HB3 LEU A 21 -2.329 -17.474 -22.273 1.00 43.12 H new ATOM 0 HG LEU A 21 -0.633 -19.098 -20.974 1.00 4.32 H new ATOM 0 HD11 LEU A 21 1.626 -18.869 -21.929 1.00 25.10 H new ATOM 0 HD12 LEU A 21 0.550 -19.805 -22.994 1.00 25.10 H new ATOM 0 HD13 LEU A 21 0.930 -18.110 -23.380 1.00 25.10 H new ATOM 0 HD21 LEU A 21 0.715 -17.093 -20.481 1.00 73.02 H new ATOM 0 HD22 LEU A 21 -0.017 -16.264 -21.875 1.00 73.02 H new ATOM 0 HD23 LEU A 21 -1.027 -16.732 -20.487 1.00 73.02 H new ATOM 315 N GLY A 22 -1.315 -21.387 -21.712 1.00 54.41 N ATOM 316 CA GLY A 22 -0.461 -22.560 -21.720 1.00 55.11 C ATOM 317 C GLY A 22 -1.246 -23.849 -21.582 1.00 75.30 C ATOM 318 O GLY A 22 -0.693 -24.884 -21.213 1.00 20.11 O ATOM 0 H GLY A 22 -1.625 -21.089 -20.787 1.00 54.41 H new ATOM 0 HA2 GLY A 22 0.110 -22.584 -22.648 1.00 55.11 H new ATOM 0 HA3 GLY A 22 0.259 -22.487 -20.905 1.00 55.11 H new ATOM 322 N ASN A 23 -2.541 -23.787 -21.878 1.00 2.23 N ATOM 323 CA ASN A 23 -3.404 -24.958 -21.782 1.00 60.52 C ATOM 324 C ASN A 23 -2.985 -26.026 -22.789 1.00 14.13 C ATOM 325 O ASN A 23 -2.507 -27.097 -22.412 1.00 54.20 O ATOM 326 CB ASN A 23 -4.863 -24.563 -22.018 1.00 71.31 C ATOM 327 CG ASN A 23 -5.836 -25.560 -21.418 1.00 12.31 C ATOM 328 OD1 ASN A 23 -6.640 -26.164 -22.128 1.00 64.40 O ATOM 329 ND2 ASN A 23 -5.768 -25.735 -20.103 1.00 50.43 N ATOM 0 H ASN A 23 -3.015 -22.938 -22.186 1.00 2.23 H new ATOM 0 HA ASN A 23 -3.304 -25.371 -20.778 1.00 60.52 H new ATOM 0 HB2 ASN A 23 -5.044 -23.578 -21.587 1.00 71.31 H new ATOM 0 HB3 ASN A 23 -5.046 -24.481 -23.089 1.00 71.31 H new ATOM 0 HD21 ASN A 23 -6.398 -26.392 -19.643 1.00 50.43 H new ATOM 0 HD22 ASN A 23 -5.086 -25.213 -19.554 1.00 50.43 H new ATOM 336 N LEU A 24 -3.168 -25.727 -24.070 1.00 43.31 N ATOM 337 CA LEU A 24 -2.809 -26.660 -25.132 1.00 44.13 C ATOM 338 C LEU A 24 -3.080 -26.053 -26.505 1.00 74.21 C ATOM 339 O LEU A 24 -2.153 -25.688 -27.228 1.00 14.42 O ATOM 340 CB LEU A 24 -3.589 -27.966 -24.976 1.00 21.32 C ATOM 341 CG LEU A 24 -3.534 -28.927 -26.164 1.00 32.31 C ATOM 342 CD1 LEU A 24 -2.983 -30.278 -25.733 1.00 43.53 C ATOM 343 CD2 LEU A 24 -4.914 -29.086 -26.785 1.00 71.33 C ATOM 0 H LEU A 24 -3.563 -24.846 -24.399 1.00 43.31 H new ATOM 0 HA LEU A 24 -1.742 -26.870 -25.052 1.00 44.13 H new ATOM 0 HB2 LEU A 24 -3.214 -28.487 -24.095 1.00 21.32 H new ATOM 0 HB3 LEU A 24 -4.633 -27.721 -24.781 1.00 21.32 H new ATOM 0 HG LEU A 24 -2.865 -28.508 -26.915 1.00 32.31 H new ATOM 0 HD11 LEU A 24 -2.951 -30.949 -26.592 1.00 43.53 H new ATOM 0 HD12 LEU A 24 -1.976 -30.150 -25.335 1.00 43.53 H new ATOM 0 HD13 LEU A 24 -3.626 -30.704 -24.963 1.00 43.53 H new ATOM 0 HD21 LEU A 24 -4.856 -29.773 -27.629 1.00 71.33 H new ATOM 0 HD22 LEU A 24 -5.604 -29.483 -26.041 1.00 71.33 H new ATOM 0 HD23 LEU A 24 -5.271 -28.116 -27.131 1.00 71.33 H new ATOM 355 N SER A 25 -4.358 -25.947 -26.857 1.00 63.53 N ATOM 356 CA SER A 25 -4.752 -25.386 -28.144 1.00 61.22 C ATOM 357 C SER A 25 -4.097 -24.026 -28.367 1.00 71.42 C ATOM 358 O SER A 25 -3.572 -23.747 -29.445 1.00 65.50 O ATOM 359 CB SER A 25 -6.274 -25.251 -28.221 1.00 2.23 C ATOM 360 OG SER A 25 -6.779 -24.534 -27.107 1.00 63.23 O ATOM 0 H SER A 25 -5.137 -26.242 -26.269 1.00 63.53 H new ATOM 0 HA SER A 25 -4.415 -26.065 -28.927 1.00 61.22 H new ATOM 0 HB2 SER A 25 -6.551 -24.739 -29.143 1.00 2.23 H new ATOM 0 HB3 SER A 25 -6.729 -26.241 -28.257 1.00 2.23 H new ATOM 0 HG SER A 25 -7.753 -24.460 -27.180 1.00 63.23 H new ATOM 366 N ASP A 26 -4.133 -23.184 -27.341 1.00 32.14 N ATOM 367 CA ASP A 26 -3.543 -21.853 -27.422 1.00 61.15 C ATOM 368 C ASP A 26 -2.062 -21.937 -27.778 1.00 4.44 C ATOM 369 O ASP A 26 -1.563 -21.158 -28.591 1.00 25.35 O ATOM 370 CB ASP A 26 -3.721 -21.110 -26.097 1.00 73.44 C ATOM 371 CG ASP A 26 -5.134 -21.218 -25.559 1.00 34.40 C ATOM 372 OD1 ASP A 26 -5.426 -22.207 -24.854 1.00 54.13 O ATOM 373 OD2 ASP A 26 -5.949 -20.315 -25.843 1.00 4.31 O ATOM 0 H ASP A 26 -4.565 -23.399 -26.442 1.00 32.14 H new ATOM 0 HA ASP A 26 -4.057 -21.302 -28.209 1.00 61.15 H new ATOM 0 HB2 ASP A 26 -3.024 -21.512 -25.362 1.00 73.44 H new ATOM 0 HB3 ASP A 26 -3.467 -20.059 -26.236 1.00 73.44 H new ATOM 378 N VAL A 27 -1.363 -22.885 -27.162 1.00 31.22 N ATOM 379 CA VAL A 27 0.061 -23.071 -27.413 1.00 2.43 C ATOM 380 C VAL A 27 0.313 -23.518 -28.848 1.00 53.44 C ATOM 381 O VAL A 27 1.335 -23.181 -29.444 1.00 25.54 O ATOM 382 CB VAL A 27 0.670 -24.107 -26.450 1.00 4.12 C ATOM 383 CG1 VAL A 27 2.184 -24.143 -26.593 1.00 24.53 C ATOM 384 CG2 VAL A 27 0.269 -23.801 -25.015 1.00 3.42 C ATOM 0 H VAL A 27 -1.760 -23.536 -26.485 1.00 31.22 H new ATOM 0 HA VAL A 27 0.540 -22.106 -27.247 1.00 2.43 H new ATOM 0 HB VAL A 27 0.281 -25.091 -26.709 1.00 4.12 H new ATOM 0 HG11 VAL A 27 2.597 -24.881 -25.905 1.00 24.53 H new ATOM 0 HG12 VAL A 27 2.447 -24.414 -27.616 1.00 24.53 H new ATOM 0 HG13 VAL A 27 2.595 -23.160 -26.361 1.00 24.53 H new ATOM 0 HG21 VAL A 27 0.708 -24.543 -24.348 1.00 3.42 H new ATOM 0 HG22 VAL A 27 0.628 -22.809 -24.741 1.00 3.42 H new ATOM 0 HG23 VAL A 27 -0.817 -23.831 -24.926 1.00 3.42 H new ATOM 394 N ASN A 28 -0.628 -24.277 -29.399 1.00 75.43 N ATOM 395 CA ASN A 28 -0.509 -24.771 -30.766 1.00 71.13 C ATOM 396 C ASN A 28 -0.368 -23.615 -31.752 1.00 12.01 C ATOM 397 O ASN A 28 0.507 -23.628 -32.617 1.00 72.12 O ATOM 398 CB ASN A 28 -1.727 -25.622 -31.132 1.00 11.13 C ATOM 399 CG ASN A 28 -1.355 -27.056 -31.453 1.00 60.41 C ATOM 400 OD1 ASN A 28 -2.009 -27.996 -31.000 1.00 13.42 O ATOM 401 ND2 ASN A 28 -0.299 -27.232 -32.239 1.00 1.32 N ATOM 0 H ASN A 28 -1.482 -24.564 -28.920 1.00 75.43 H new ATOM 0 HA ASN A 28 0.388 -25.388 -30.825 1.00 71.13 H new ATOM 0 HB2 ASN A 28 -2.437 -25.610 -30.305 1.00 11.13 H new ATOM 0 HB3 ASN A 28 -2.231 -25.179 -31.991 1.00 11.13 H new ATOM 0 HD21 ASN A 28 -0.001 -28.175 -32.489 1.00 1.32 H new ATOM 0 HD22 ASN A 28 0.214 -26.424 -32.592 1.00 1.32 H new ATOM 408 N GLN A 29 -1.235 -22.617 -31.613 1.00 32.30 N ATOM 409 CA GLN A 29 -1.207 -21.454 -32.491 1.00 51.33 C ATOM 410 C GLN A 29 0.038 -20.610 -32.238 1.00 21.31 C ATOM 411 O GLN A 29 0.705 -20.174 -33.175 1.00 41.33 O ATOM 412 CB GLN A 29 -2.463 -20.604 -32.288 1.00 21.33 C ATOM 413 CG GLN A 29 -3.585 -20.935 -33.259 1.00 1.32 C ATOM 414 CD GLN A 29 -3.974 -22.399 -33.224 1.00 71.44 C ATOM 415 OE1 GLN A 29 -4.081 -22.956 -32.023 1.00 12.42 O flip ATOM 416 NE2 GLN A 29 -4.176 -23.025 -34.266 1.00 51.34 N flip ATOM 0 H GLN A 29 -1.965 -22.591 -30.901 1.00 32.30 H new ATOM 0 HA GLN A 29 -1.180 -21.809 -33.521 1.00 51.33 H new ATOM 0 HB2 GLN A 29 -2.824 -20.741 -31.269 1.00 21.33 H new ATOM 0 HB3 GLN A 29 -2.200 -19.551 -32.394 1.00 21.33 H new ATOM 0 HG2 GLN A 29 -4.457 -20.326 -33.022 1.00 1.32 H new ATOM 0 HG3 GLN A 29 -3.276 -20.669 -34.270 1.00 1.32 H new ATOM 0 HE21 GLN A 29 -4.083 -22.558 -35.168 1.00 51.34 H new ATOM 0 HE22 GLN A 29 -4.437 -24.010 -34.227 1.00 51.34 H new ATOM 425 N ALA A 30 0.345 -20.385 -30.965 1.00 0.14 N ATOM 426 CA ALA A 30 1.511 -19.595 -30.588 1.00 71.31 C ATOM 427 C ALA A 30 2.801 -20.276 -31.031 1.00 65.20 C ATOM 428 O ALA A 30 3.830 -19.623 -31.209 1.00 34.20 O ATOM 429 CB ALA A 30 1.525 -19.359 -29.085 1.00 65.11 C ATOM 0 H ALA A 30 -0.198 -20.739 -30.177 1.00 0.14 H new ATOM 0 HA ALA A 30 1.447 -18.632 -31.095 1.00 71.31 H new ATOM 0 HB1 ALA A 30 2.401 -18.768 -28.818 1.00 65.11 H new ATOM 0 HB2 ALA A 30 0.622 -18.823 -28.792 1.00 65.11 H new ATOM 0 HB3 ALA A 30 1.562 -20.317 -28.567 1.00 65.11 H new ATOM 435 N SER A 31 2.741 -21.592 -31.207 1.00 35.44 N ATOM 436 CA SER A 31 3.906 -22.363 -31.624 1.00 41.45 C ATOM 437 C SER A 31 4.244 -22.087 -33.087 1.00 35.33 C ATOM 438 O SER A 31 5.404 -22.156 -33.491 1.00 4.22 O ATOM 439 CB SER A 31 3.656 -23.858 -31.420 1.00 12.12 C ATOM 440 OG SER A 31 4.123 -24.284 -30.152 1.00 31.33 O ATOM 0 H SER A 31 1.897 -22.147 -31.067 1.00 35.44 H new ATOM 0 HA SER A 31 4.752 -22.057 -31.009 1.00 41.45 H new ATOM 0 HB2 SER A 31 2.590 -24.067 -31.508 1.00 12.12 H new ATOM 0 HB3 SER A 31 4.157 -24.424 -32.205 1.00 12.12 H new ATOM 0 HG SER A 31 3.483 -24.014 -29.460 1.00 31.33 H new ATOM 446 N ARG A 32 3.220 -21.776 -33.875 1.00 11.40 N ATOM 447 CA ARG A 32 3.406 -21.491 -35.293 1.00 4.04 C ATOM 448 C ARG A 32 3.935 -20.074 -35.498 1.00 35.22 C ATOM 449 O ARG A 32 4.783 -19.836 -36.358 1.00 72.11 O ATOM 450 CB ARG A 32 2.088 -21.670 -36.048 1.00 43.22 C ATOM 451 CG ARG A 32 2.140 -21.182 -37.487 1.00 13.43 C ATOM 452 CD ARG A 32 1.481 -19.819 -37.636 1.00 62.15 C ATOM 453 NE ARG A 32 0.046 -19.929 -37.881 1.00 74.01 N ATOM 454 CZ ARG A 32 -0.796 -18.905 -37.791 1.00 22.12 C ATOM 455 NH1 ARG A 32 -0.347 -17.701 -37.464 1.00 32.15 N ATOM 456 NH2 ARG A 32 -2.089 -19.084 -38.028 1.00 61.45 N ATOM 0 H ARG A 32 2.253 -21.715 -33.556 1.00 11.40 H new ATOM 0 HA ARG A 32 4.140 -22.194 -35.686 1.00 4.04 H new ATOM 0 HB2 ARG A 32 1.815 -22.725 -36.041 1.00 43.22 H new ATOM 0 HB3 ARG A 32 1.300 -21.133 -35.519 1.00 43.22 H new ATOM 0 HG2 ARG A 32 3.178 -21.124 -37.816 1.00 13.43 H new ATOM 0 HG3 ARG A 32 1.640 -21.902 -38.135 1.00 13.43 H new ATOM 0 HD2 ARG A 32 1.651 -19.234 -36.732 1.00 62.15 H new ATOM 0 HD3 ARG A 32 1.949 -19.278 -38.459 1.00 62.15 H new ATOM 0 HE ARG A 32 -0.331 -20.842 -38.135 1.00 74.01 H new ATOM 0 HH11 ARG A 32 0.646 -17.560 -37.281 1.00 32.15 H new ATOM 0 HH12 ARG A 32 -0.995 -16.916 -37.395 1.00 32.15 H new ATOM 0 HH21 ARG A 32 -2.438 -20.009 -38.280 1.00 61.45 H new ATOM 0 HH22 ARG A 32 -2.734 -18.297 -37.958 1.00 61.45 H new ATOM 470 N ILE A 33 3.427 -19.138 -34.703 1.00 31.30 N ATOM 471 CA ILE A 33 3.848 -17.746 -34.797 1.00 51.04 C ATOM 472 C ILE A 33 5.284 -17.572 -34.316 1.00 23.22 C ATOM 473 O ILE A 33 5.980 -16.646 -34.729 1.00 65.15 O ATOM 474 CB ILE A 33 2.928 -16.823 -33.977 1.00 0.22 C ATOM 475 CG1 ILE A 33 1.463 -17.072 -34.341 1.00 50.31 C ATOM 476 CG2 ILE A 33 3.297 -15.365 -34.209 1.00 30.20 C ATOM 477 CD1 ILE A 33 0.489 -16.261 -33.515 1.00 52.03 C ATOM 0 H ILE A 33 2.723 -19.319 -33.987 1.00 31.30 H new ATOM 0 HA ILE A 33 3.784 -17.468 -35.849 1.00 51.04 H new ATOM 0 HB ILE A 33 3.063 -17.048 -32.919 1.00 0.22 H new ATOM 0 HG12 ILE A 33 1.314 -16.839 -35.395 1.00 50.31 H new ATOM 0 HG13 ILE A 33 1.240 -18.131 -34.214 1.00 50.31 H new ATOM 0 HG21 ILE A 33 2.638 -14.725 -33.623 1.00 30.20 H new ATOM 0 HG22 ILE A 33 4.330 -15.198 -33.904 1.00 30.20 H new ATOM 0 HG23 ILE A 33 3.188 -15.126 -35.267 1.00 30.20 H new ATOM 0 HD11 ILE A 33 -0.530 -16.488 -33.827 1.00 52.03 H new ATOM 0 HD12 ILE A 33 0.610 -16.511 -32.461 1.00 52.03 H new ATOM 0 HD13 ILE A 33 0.685 -15.199 -33.661 1.00 52.03 H new ATOM 489 N ASN A 34 5.722 -18.471 -33.440 1.00 31.00 N ATOM 490 CA ASN A 34 7.077 -18.418 -32.903 1.00 34.15 C ATOM 491 C ASN A 34 8.100 -18.799 -33.968 1.00 72.41 C ATOM 492 O ASN A 34 9.026 -18.040 -34.254 1.00 31.33 O ATOM 493 CB ASN A 34 7.206 -19.352 -31.697 1.00 44.25 C ATOM 494 CG ASN A 34 7.506 -18.601 -30.414 1.00 61.42 C ATOM 495 OD1 ASN A 34 8.516 -18.853 -29.756 1.00 52.02 O ATOM 496 ND2 ASN A 34 6.627 -17.674 -30.052 1.00 43.03 N ATOM 0 H ASN A 34 5.158 -19.245 -33.087 1.00 31.00 H new ATOM 0 HA ASN A 34 7.276 -17.395 -32.585 1.00 34.15 H new ATOM 0 HB2 ASN A 34 6.281 -19.916 -31.577 1.00 44.25 H new ATOM 0 HB3 ASN A 34 7.999 -20.076 -31.885 1.00 44.25 H new ATOM 0 HD21 ASN A 34 6.775 -17.137 -29.198 1.00 43.03 H new ATOM 0 HD22 ASN A 34 5.804 -17.499 -30.628 1.00 43.03 H new ATOM 503 N ARG A 35 7.925 -19.980 -34.553 1.00 21.03 N ATOM 504 CA ARG A 35 8.833 -20.463 -35.586 1.00 41.42 C ATOM 505 C ARG A 35 8.920 -19.469 -36.741 1.00 2.33 C ATOM 506 O ARG A 35 9.923 -19.413 -37.452 1.00 64.13 O ATOM 507 CB ARG A 35 8.370 -21.825 -36.106 1.00 24.01 C ATOM 508 CG ARG A 35 6.910 -21.852 -36.528 1.00 25.11 C ATOM 509 CD ARG A 35 6.517 -23.211 -37.085 1.00 33.33 C ATOM 510 NE ARG A 35 5.948 -23.109 -38.426 1.00 63.41 N ATOM 511 CZ ARG A 35 5.276 -24.092 -39.016 1.00 42.41 C ATOM 512 NH1 ARG A 35 5.089 -25.243 -38.386 1.00 20.11 N ATOM 513 NH2 ARG A 35 4.789 -23.923 -40.239 1.00 1.12 N ATOM 0 H ARG A 35 7.163 -20.620 -34.329 1.00 21.03 H new ATOM 0 HA ARG A 35 9.824 -20.568 -35.143 1.00 41.42 H new ATOM 0 HB2 ARG A 35 8.990 -22.110 -36.956 1.00 24.01 H new ATOM 0 HB3 ARG A 35 8.529 -22.574 -35.330 1.00 24.01 H new ATOM 0 HG2 ARG A 35 6.278 -21.611 -35.673 1.00 25.11 H new ATOM 0 HG3 ARG A 35 6.733 -21.084 -37.281 1.00 25.11 H new ATOM 0 HD2 ARG A 35 7.393 -23.859 -37.111 1.00 33.33 H new ATOM 0 HD3 ARG A 35 5.793 -23.680 -36.419 1.00 33.33 H new ATOM 0 HE ARG A 35 6.073 -22.236 -38.938 1.00 63.41 H new ATOM 0 HH11 ARG A 35 5.461 -25.376 -37.446 1.00 20.11 H new ATOM 0 HH12 ARG A 35 4.573 -25.996 -38.841 1.00 20.11 H new ATOM 0 HH21 ARG A 35 4.930 -23.038 -40.727 1.00 1.12 H new ATOM 0 HH22 ARG A 35 4.273 -24.678 -40.691 1.00 1.12 H new ATOM 527 N LYS A 36 7.862 -18.685 -36.921 1.00 62.54 N ATOM 528 CA LYS A 36 7.818 -17.693 -37.988 1.00 51.33 C ATOM 529 C LYS A 36 8.797 -16.555 -37.714 1.00 74.32 C ATOM 530 O LYS A 36 9.469 -16.068 -38.623 1.00 54.34 O ATOM 531 CB LYS A 36 6.400 -17.135 -38.136 1.00 22.42 C ATOM 532 CG LYS A 36 6.124 -16.528 -39.500 1.00 63.24 C ATOM 533 CD LYS A 36 5.562 -17.558 -40.466 1.00 22.33 C ATOM 534 CE LYS A 36 4.772 -16.900 -41.586 1.00 12.42 C ATOM 535 NZ LYS A 36 5.632 -16.027 -42.433 1.00 33.42 N ATOM 0 H LYS A 36 7.023 -18.718 -36.341 1.00 62.54 H new ATOM 0 HA LYS A 36 8.108 -18.183 -38.917 1.00 51.33 H new ATOM 0 HB2 LYS A 36 5.683 -17.935 -37.952 1.00 22.42 H new ATOM 0 HB3 LYS A 36 6.235 -16.377 -37.370 1.00 22.42 H new ATOM 0 HG2 LYS A 36 5.419 -15.703 -39.396 1.00 63.24 H new ATOM 0 HG3 LYS A 36 7.045 -16.111 -39.907 1.00 63.24 H new ATOM 0 HD2 LYS A 36 6.378 -18.143 -40.890 1.00 22.33 H new ATOM 0 HD3 LYS A 36 4.919 -18.252 -39.925 1.00 22.33 H new ATOM 0 HE2 LYS A 36 4.312 -17.669 -42.207 1.00 12.42 H new ATOM 0 HE3 LYS A 36 3.962 -16.308 -41.160 1.00 12.42 H new ATOM 0 HZ1 LYS A 36 5.056 -15.597 -43.185 1.00 33.42 H new ATOM 0 HZ2 LYS A 36 6.051 -15.278 -41.846 1.00 33.42 H new ATOM 0 HZ3 LYS A 36 6.390 -16.596 -42.860 1.00 33.42 H new ATOM 549 N LYS A 37 8.873 -16.137 -36.455 1.00 64.43 N ATOM 550 CA LYS A 37 9.772 -15.059 -36.060 1.00 30.41 C ATOM 551 C LYS A 37 11.204 -15.566 -35.926 1.00 63.41 C ATOM 552 O LYS A 37 12.143 -14.945 -36.424 1.00 42.21 O ATOM 553 CB LYS A 37 9.312 -14.444 -34.736 1.00 51.25 C ATOM 554 CG LYS A 37 8.145 -13.484 -34.886 1.00 15.45 C ATOM 555 CD LYS A 37 8.322 -12.250 -34.016 1.00 64.31 C ATOM 556 CE LYS A 37 6.998 -11.542 -33.776 1.00 40.32 C ATOM 557 NZ LYS A 37 6.043 -12.394 -33.015 1.00 51.13 N ATOM 0 H LYS A 37 8.323 -16.528 -35.691 1.00 64.43 H new ATOM 0 HA LYS A 37 9.747 -14.295 -36.837 1.00 30.41 H new ATOM 0 HB2 LYS A 37 9.028 -15.244 -34.052 1.00 51.25 H new ATOM 0 HB3 LYS A 37 10.149 -13.917 -34.279 1.00 51.25 H new ATOM 0 HG2 LYS A 37 8.051 -13.184 -35.930 1.00 15.45 H new ATOM 0 HG3 LYS A 37 7.219 -13.991 -34.616 1.00 15.45 H new ATOM 0 HD2 LYS A 37 8.760 -12.537 -33.060 1.00 64.31 H new ATOM 0 HD3 LYS A 37 9.021 -11.564 -34.494 1.00 64.31 H new ATOM 0 HE2 LYS A 37 7.175 -10.617 -33.228 1.00 40.32 H new ATOM 0 HE3 LYS A 37 6.555 -11.266 -34.733 1.00 40.32 H new ATOM 0 HZ1 LYS A 37 5.362 -11.789 -32.513 1.00 51.13 H new ATOM 0 HZ2 LYS A 37 5.533 -13.017 -33.673 1.00 51.13 H new ATOM 0 HZ3 LYS A 37 6.566 -12.972 -32.326 1.00 51.13 H new ATOM 571 N LYS A 38 11.365 -16.700 -35.252 1.00 3.01 N ATOM 572 CA LYS A 38 12.683 -17.293 -35.055 1.00 14.04 C ATOM 573 C LYS A 38 13.140 -18.032 -36.308 1.00 50.33 C ATOM 574 O LYS A 38 14.234 -18.596 -36.344 1.00 70.12 O ATOM 575 CB LYS A 38 12.659 -18.254 -33.864 1.00 10.23 C ATOM 576 CG LYS A 38 12.492 -17.558 -32.524 1.00 3.10 C ATOM 577 CD LYS A 38 12.573 -18.543 -31.370 1.00 73.20 C ATOM 578 CE LYS A 38 14.011 -18.941 -31.076 1.00 1.22 C ATOM 579 NZ LYS A 38 14.422 -20.147 -31.847 1.00 12.05 N ATOM 0 H LYS A 38 10.599 -17.227 -34.833 1.00 3.01 H new ATOM 0 HA LYS A 38 13.389 -16.488 -34.851 1.00 14.04 H new ATOM 0 HB2 LYS A 38 11.844 -18.966 -33.998 1.00 10.23 H new ATOM 0 HB3 LYS A 38 13.585 -18.828 -33.853 1.00 10.23 H new ATOM 0 HG2 LYS A 38 13.264 -16.798 -32.409 1.00 3.10 H new ATOM 0 HG3 LYS A 38 11.532 -17.043 -32.498 1.00 3.10 H new ATOM 0 HD2 LYS A 38 12.128 -18.099 -30.480 1.00 73.20 H new ATOM 0 HD3 LYS A 38 11.990 -19.433 -31.608 1.00 73.20 H new ATOM 0 HE2 LYS A 38 14.674 -18.111 -31.319 1.00 1.22 H new ATOM 0 HE3 LYS A 38 14.123 -19.136 -30.009 1.00 1.22 H new ATOM 0 HZ1 LYS A 38 14.696 -20.904 -31.188 1.00 12.05 H new ATOM 0 HZ2 LYS A 38 13.628 -20.471 -32.435 1.00 12.05 H new ATOM 0 HZ3 LYS A 38 15.230 -19.910 -32.457 1.00 12.05 H new ATOM 593 N HIS A 39 12.296 -18.023 -37.336 1.00 25.23 N ATOM 594 CA HIS A 39 12.616 -18.691 -38.593 1.00 13.05 C ATOM 595 C HIS A 39 12.930 -20.166 -38.360 1.00 4.44 C ATOM 596 O HIS A 39 12.651 -20.708 -37.290 1.00 31.20 O ATOM 597 CB HIS A 39 13.802 -18.006 -39.272 1.00 13.42 C ATOM 598 CG HIS A 39 14.065 -18.501 -40.661 1.00 14.34 C ATOM 599 ND1 HIS A 39 15.279 -19.021 -41.057 1.00 53.40 N ATOM 600 CD2 HIS A 39 13.261 -18.555 -41.748 1.00 53.12 C ATOM 601 CE1 HIS A 39 15.211 -19.371 -42.329 1.00 32.42 C ATOM 602 NE2 HIS A 39 13.997 -19.100 -42.772 1.00 15.33 N ATOM 0 H HIS A 39 11.387 -17.561 -37.323 1.00 25.23 H new ATOM 0 HA HIS A 39 11.745 -18.622 -39.244 1.00 13.05 H new ATOM 0 HB2 HIS A 39 13.620 -16.932 -39.306 1.00 13.42 H new ATOM 0 HB3 HIS A 39 14.695 -18.158 -38.666 1.00 13.42 H new ATOM 0 HD2 HIS A 39 12.232 -18.230 -41.801 1.00 53.12 H new ATOM 0 HE1 HIS A 39 16.012 -19.805 -42.908 1.00 32.42 H new ATOM 0 HE2 HIS A 39 13.660 -19.268 -43.720 1.00 15.33 H new TER 610 HIS A 39