USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 381 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 54 SER OG : rot 180:sc= -1.79! USER MOD Set 1.2: A 77 LYS NZ :NH3+ 146:sc= -5.69! (180deg=-7.59!) USER MOD Single : A 23 THR OG1 : rot 19:sc= 0.637 USER MOD Single : A 24 SER OG : rot 180:sc=-0.00851 USER MOD Single : A 25 SER OG : rot 180:sc= -0.655 USER MOD Single : A 28 THR OG1 : rot -27:sc= 0.196 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-3.3!) USER MOD Single : A 39 MET CE :methyl 152:sc= -1.18 (180deg=-1.81!) USER MOD Single : A 42 LYS NZ :NH3+ 167:sc= -0.0358 (180deg=-0.276) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 MET CE :methyl 157:sc= -4.85! (180deg=-7.97!) USER MOD Single : A 48 GLN : amide:sc= -1.33 K(o=-1.3,f=-5.9!) USER MOD Single : A 52 ASN :FLIP amide:sc= -0.735 F(o=-2.1!,f=-0.74) USER MOD Single : A 60 LYS NZ :NH3+ -169:sc= 0.251 (180deg=-0.198!) USER MOD Single : A 65 SER OG : rot -45:sc=-0.00903 USER MOD Single : A 66 GLN : amide:sc= 1.17 K(o=1.2,f=-0.81) USER MOD Single : A 71 LYS NZ :NH3+ 155:sc= -0.129 (180deg=-1.01) USER MOD Single : A 75 SER OG : rot -15:sc= -0.827! USER MOD Single : A 78 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 23 -18.719 4.255 6.535 1.00 12.87 N ATOM 2 CA THR A 23 -18.281 4.816 7.809 1.00 12.40 C ATOM 3 C THR A 23 -16.883 4.330 8.158 1.00 11.26 C ATOM 4 O THR A 23 -16.420 4.483 9.288 1.00 10.91 O ATOM 5 CB THR A 23 -19.246 4.426 8.943 1.00 13.02 C ATOM 6 OG1 THR A 23 -20.567 4.240 8.411 1.00 14.04 O ATOM 7 CG2 THR A 23 -19.275 5.497 10.025 1.00 13.11 C ATOM 0 HA THR A 23 -18.272 5.901 7.703 1.00 12.40 H new ATOM 0 HB THR A 23 -18.895 3.495 9.389 1.00 13.02 H new ATOM 0 HG1 THR A 23 -20.514 4.107 7.441 1.00 14.04 H new ATOM 0 HG21 THR A 23 -19.964 5.198 10.815 1.00 13.11 H new ATOM 0 HG22 THR A 23 -18.276 5.619 10.443 1.00 13.11 H new ATOM 0 HG23 THR A 23 -19.606 6.442 9.593 1.00 13.11 H new ATOM 13 N SER A 24 -16.216 3.747 7.181 1.00 10.84 N ATOM 14 CA SER A 24 -14.880 3.235 7.381 1.00 9.88 C ATOM 15 C SER A 24 -14.020 3.484 6.153 1.00 8.88 C ATOM 16 O SER A 24 -14.522 3.883 5.102 1.00 8.94 O ATOM 17 CB SER A 24 -14.949 1.742 7.677 1.00 10.08 C ATOM 18 OG SER A 24 -15.950 1.459 8.642 1.00 11.21 O ATOM 0 H SER A 24 -16.582 3.617 6.238 1.00 10.84 H new ATOM 0 HA SER A 24 -14.426 3.753 8.226 1.00 9.88 H new ATOM 0 HB2 SER A 24 -15.160 1.195 6.758 1.00 10.08 H new ATOM 0 HB3 SER A 24 -13.981 1.395 8.039 1.00 10.08 H new ATOM 0 HG SER A 24 -15.976 0.494 8.814 1.00 11.21 H new ATOM 24 N SER A 25 -12.726 3.262 6.296 1.00 8.15 N ATOM 25 CA SER A 25 -11.793 3.450 5.202 1.00 7.30 C ATOM 26 C SER A 25 -10.534 2.638 5.456 1.00 6.57 C ATOM 27 O SER A 25 -9.455 2.962 4.971 1.00 5.75 O ATOM 28 CB SER A 25 -11.454 4.930 5.061 1.00 6.88 C ATOM 29 OG SER A 25 -12.571 5.732 5.410 1.00 7.76 O ATOM 0 H SER A 25 -12.296 2.949 7.166 1.00 8.15 H new ATOM 0 HA SER A 25 -12.249 3.107 4.274 1.00 7.30 H new ATOM 0 HB2 SER A 25 -10.607 5.178 5.701 1.00 6.88 H new ATOM 0 HB3 SER A 25 -11.152 5.144 4.036 1.00 6.88 H new ATOM 0 HG SER A 25 -12.336 6.679 5.316 1.00 7.76 H new ATOM 35 N LEU A 26 -10.698 1.561 6.202 1.00 7.14 N ATOM 36 CA LEU A 26 -9.595 0.686 6.552 1.00 6.89 C ATOM 37 C LEU A 26 -8.917 0.154 5.297 1.00 6.55 C ATOM 38 O LEU A 26 -7.780 -0.317 5.342 1.00 6.21 O ATOM 39 CB LEU A 26 -10.102 -0.468 7.415 1.00 8.07 C ATOM 40 CG LEU A 26 -10.359 -0.121 8.883 1.00 8.57 C ATOM 41 CD1 LEU A 26 -9.052 -0.079 9.653 1.00 8.82 C ATOM 42 CD2 LEU A 26 -11.084 1.210 8.998 1.00 8.94 C ATOM 0 H LEU A 26 -11.598 1.269 6.582 1.00 7.14 H new ATOM 0 HA LEU A 26 -8.860 1.256 7.121 1.00 6.89 H new ATOM 0 HB2 LEU A 26 -11.027 -0.846 6.980 1.00 8.07 H new ATOM 0 HB3 LEU A 26 -9.375 -1.279 7.372 1.00 8.07 H new ATOM 0 HG LEU A 26 -10.992 -0.896 9.314 1.00 8.57 H new ATOM 0 HD11 LEU A 26 -9.252 0.169 10.695 1.00 8.82 H new ATOM 0 HD12 LEU A 26 -8.566 -1.053 9.598 1.00 8.82 H new ATOM 0 HD13 LEU A 26 -8.398 0.677 9.219 1.00 8.82 H new ATOM 0 HD21 LEU A 26 -11.258 1.440 10.049 1.00 8.94 H new ATOM 0 HD22 LEU A 26 -10.475 1.996 8.551 1.00 8.94 H new ATOM 0 HD23 LEU A 26 -12.039 1.150 8.477 1.00 8.94 H new ATOM 50 N GLU A 27 -9.620 0.253 4.179 1.00 6.94 N ATOM 51 CA GLU A 27 -9.113 -0.221 2.899 1.00 7.02 C ATOM 52 C GLU A 27 -8.360 0.874 2.157 1.00 6.28 C ATOM 53 O GLU A 27 -7.773 0.631 1.105 1.00 6.42 O ATOM 54 CB GLU A 27 -10.262 -0.729 2.031 1.00 8.04 C ATOM 55 CG GLU A 27 -11.188 0.370 1.548 1.00 8.35 C ATOM 56 CD GLU A 27 -11.951 -0.034 0.307 1.00 9.32 C ATOM 57 OE1 GLU A 27 -11.427 0.167 -0.812 1.00 9.81 O ATOM 58 OE2 GLU A 27 -13.080 -0.555 0.441 1.00 9.75 O ATOM 0 H GLU A 27 -10.553 0.662 4.132 1.00 6.94 H new ATOM 0 HA GLU A 27 -8.419 -1.037 3.102 1.00 7.02 H new ATOM 0 HB2 GLU A 27 -9.851 -1.252 1.168 1.00 8.04 H new ATOM 0 HB3 GLU A 27 -10.841 -1.457 2.599 1.00 8.04 H new ATOM 0 HG2 GLU A 27 -11.893 0.624 2.340 1.00 8.35 H new ATOM 0 HG3 GLU A 27 -10.606 1.268 1.339 1.00 8.35 H new ATOM 65 N THR A 28 -8.380 2.081 2.692 1.00 5.77 N ATOM 66 CA THR A 28 -7.700 3.185 2.044 1.00 5.34 C ATOM 67 C THR A 28 -6.993 4.077 3.050 1.00 4.42 C ATOM 68 O THR A 28 -6.304 5.023 2.675 1.00 4.45 O ATOM 69 CB THR A 28 -8.679 4.034 1.214 1.00 6.15 C ATOM 70 OG1 THR A 28 -7.954 4.984 0.426 1.00 6.89 O ATOM 71 CG2 THR A 28 -9.660 4.767 2.115 1.00 6.42 C ATOM 0 H THR A 28 -8.854 2.319 3.563 1.00 5.77 H new ATOM 0 HA THR A 28 -6.955 2.746 1.380 1.00 5.34 H new ATOM 0 HB THR A 28 -9.239 3.366 0.560 1.00 6.15 H new ATOM 0 HG1 THR A 28 -7.102 5.191 0.864 1.00 6.89 H new ATOM 0 HG21 THR A 28 -10.341 5.360 1.505 1.00 6.42 H new ATOM 0 HG22 THR A 28 -10.231 4.043 2.697 1.00 6.42 H new ATOM 0 HG23 THR A 28 -9.112 5.424 2.790 1.00 6.42 H new ATOM 77 N ILE A 29 -7.164 3.781 4.319 1.00 4.01 N ATOM 78 CA ILE A 29 -6.549 4.545 5.358 1.00 3.56 C ATOM 79 C ILE A 29 -5.041 4.479 5.256 1.00 3.24 C ATOM 80 O ILE A 29 -4.479 3.450 4.871 1.00 3.39 O ATOM 81 CB ILE A 29 -6.961 4.000 6.711 1.00 3.83 C ATOM 82 CG1 ILE A 29 -6.778 2.490 6.744 1.00 4.31 C ATOM 83 CG2 ILE A 29 -8.392 4.391 7.036 1.00 4.34 C ATOM 84 CD1 ILE A 29 -6.797 1.931 8.140 1.00 5.20 C ATOM 0 H ILE A 29 -7.734 3.003 4.650 1.00 4.01 H new ATOM 0 HA ILE A 29 -6.874 5.580 5.250 1.00 3.56 H new ATOM 0 HB ILE A 29 -6.320 4.437 7.476 1.00 3.83 H new ATOM 0 HG12 ILE A 29 -7.568 2.020 6.159 1.00 4.31 H new ATOM 0 HG13 ILE A 29 -5.832 2.233 6.267 1.00 4.31 H new ATOM 0 HG21 ILE A 29 -8.666 3.989 8.011 1.00 4.34 H new ATOM 0 HG22 ILE A 29 -8.477 5.478 7.054 1.00 4.34 H new ATOM 0 HG23 ILE A 29 -9.061 3.987 6.276 1.00 4.34 H new ATOM 0 HD11 ILE A 29 -6.662 0.850 8.101 1.00 5.20 H new ATOM 0 HD12 ILE A 29 -5.990 2.377 8.721 1.00 5.20 H new ATOM 0 HD13 ILE A 29 -7.753 2.161 8.611 1.00 5.20 H new ATOM 91 N GLU A 30 -4.388 5.563 5.628 1.00 3.49 N ATOM 92 CA GLU A 30 -2.936 5.612 5.589 1.00 3.95 C ATOM 93 C GLU A 30 -2.384 4.550 6.510 1.00 4.11 C ATOM 94 O GLU A 30 -1.184 4.272 6.550 1.00 4.90 O ATOM 95 CB GLU A 30 -2.420 6.997 5.986 1.00 4.63 C ATOM 96 CG GLU A 30 -3.040 7.535 7.267 1.00 4.77 C ATOM 97 CD GLU A 30 -4.455 8.028 7.062 1.00 5.42 C ATOM 98 OE1 GLU A 30 -4.630 9.121 6.478 1.00 5.77 O ATOM 99 OE2 GLU A 30 -5.402 7.329 7.481 1.00 5.89 O ATOM 0 H GLU A 30 -4.835 6.418 5.959 1.00 3.49 H new ATOM 0 HA GLU A 30 -2.599 5.421 4.570 1.00 3.95 H new ATOM 0 HB2 GLU A 30 -1.338 6.951 6.108 1.00 4.63 H new ATOM 0 HB3 GLU A 30 -2.620 7.696 5.174 1.00 4.63 H new ATOM 0 HG2 GLU A 30 -3.038 6.752 8.025 1.00 4.77 H new ATOM 0 HG3 GLU A 30 -2.426 8.351 7.649 1.00 4.77 H new ATOM 106 N GLY A 31 -3.300 3.960 7.234 1.00 3.73 N ATOM 107 CA GLY A 31 -2.982 2.906 8.163 1.00 4.17 C ATOM 108 C GLY A 31 -3.734 1.651 7.845 1.00 3.45 C ATOM 109 O GLY A 31 -4.186 0.936 8.739 1.00 3.82 O ATOM 0 H GLY A 31 -4.291 4.198 7.196 1.00 3.73 H new ATOM 0 HA2 GLY A 31 -1.911 2.707 8.136 1.00 4.17 H new ATOM 0 HA3 GLY A 31 -3.221 3.228 9.177 1.00 4.17 H new ATOM 113 N VAL A 32 -3.900 1.396 6.561 1.00 2.72 N ATOM 114 CA VAL A 32 -4.568 0.208 6.114 1.00 2.24 C ATOM 115 C VAL A 32 -3.898 -1.015 6.711 1.00 2.14 C ATOM 116 O VAL A 32 -3.115 -0.911 7.656 1.00 2.77 O ATOM 117 CB VAL A 32 -4.532 0.143 4.582 1.00 2.31 C ATOM 118 CG1 VAL A 32 -5.770 0.806 3.996 1.00 2.61 C ATOM 119 CG2 VAL A 32 -3.272 0.819 4.068 1.00 2.78 C ATOM 0 H VAL A 32 -3.575 2.006 5.811 1.00 2.72 H new ATOM 0 HA VAL A 32 -5.607 0.231 6.442 1.00 2.24 H new ATOM 0 HB VAL A 32 -4.523 -0.901 4.270 1.00 2.31 H new ATOM 0 HG11 VAL A 32 -5.731 0.752 2.908 1.00 2.61 H new ATOM 0 HG12 VAL A 32 -6.662 0.291 4.353 1.00 2.61 H new ATOM 0 HG13 VAL A 32 -5.805 1.850 4.307 1.00 2.61 H new ATOM 0 HG21 VAL A 32 -3.251 0.770 2.979 1.00 2.78 H new ATOM 0 HG22 VAL A 32 -3.264 1.862 4.385 1.00 2.78 H new ATOM 0 HG23 VAL A 32 -2.396 0.310 4.471 1.00 2.78 H new ATOM 125 N GLY A 33 -4.187 -2.158 6.139 1.00 1.69 N ATOM 126 CA GLY A 33 -3.635 -3.398 6.638 1.00 1.86 C ATOM 127 C GLY A 33 -4.630 -4.532 6.540 1.00 1.69 C ATOM 128 O GLY A 33 -4.288 -5.616 6.076 1.00 1.88 O ATOM 0 H GLY A 33 -4.799 -2.258 5.329 1.00 1.69 H new ATOM 0 HA2 GLY A 33 -2.738 -3.651 6.072 1.00 1.86 H new ATOM 0 HA3 GLY A 33 -3.331 -3.269 7.677 1.00 1.86 H new ATOM 132 N PRO A 34 -5.881 -4.303 6.961 1.00 1.60 N ATOM 133 CA PRO A 34 -6.946 -5.299 6.911 1.00 1.62 C ATOM 134 C PRO A 34 -6.827 -6.217 5.697 1.00 1.33 C ATOM 135 O PRO A 34 -7.376 -7.320 5.672 1.00 1.51 O ATOM 136 CB PRO A 34 -8.217 -4.439 6.819 1.00 1.79 C ATOM 137 CG PRO A 34 -7.787 -3.018 7.042 1.00 1.90 C ATOM 138 CD PRO A 34 -6.377 -3.063 7.546 1.00 1.84 C ATOM 0 HA PRO A 34 -6.926 -5.970 7.770 1.00 1.62 H new ATOM 0 HB2 PRO A 34 -8.692 -4.552 5.845 1.00 1.79 H new ATOM 0 HB3 PRO A 34 -8.948 -4.745 7.568 1.00 1.79 H new ATOM 0 HG2 PRO A 34 -7.848 -2.446 6.116 1.00 1.90 H new ATOM 0 HG3 PRO A 34 -8.439 -2.526 7.764 1.00 1.90 H new ATOM 0 HD2 PRO A 34 -5.800 -2.199 7.218 1.00 1.84 H new ATOM 0 HD3 PRO A 34 -6.334 -3.081 8.635 1.00 1.84 H new ATOM 146 N LYS A 35 -6.129 -5.739 4.683 1.00 1.11 N ATOM 147 CA LYS A 35 -5.903 -6.488 3.458 1.00 0.99 C ATOM 148 C LYS A 35 -5.190 -5.594 2.463 1.00 0.77 C ATOM 149 O LYS A 35 -4.341 -6.032 1.686 1.00 0.72 O ATOM 150 CB LYS A 35 -7.224 -6.979 2.866 1.00 1.27 C ATOM 151 CG LYS A 35 -8.283 -5.896 2.764 1.00 1.65 C ATOM 152 CD LYS A 35 -9.526 -6.400 2.064 1.00 2.10 C ATOM 153 CE LYS A 35 -10.636 -5.361 2.096 1.00 2.80 C ATOM 154 NZ LYS A 35 -11.862 -5.834 1.401 1.00 3.09 N ATOM 0 H LYS A 35 -5.700 -4.814 4.685 1.00 1.11 H new ATOM 0 HA LYS A 35 -5.291 -7.362 3.682 1.00 0.99 H new ATOM 0 HB2 LYS A 35 -7.038 -7.388 1.873 1.00 1.27 H new ATOM 0 HB3 LYS A 35 -7.607 -7.794 3.480 1.00 1.27 H new ATOM 0 HG2 LYS A 35 -8.543 -5.545 3.763 1.00 1.65 H new ATOM 0 HG3 LYS A 35 -7.880 -5.041 2.221 1.00 1.65 H new ATOM 0 HD2 LYS A 35 -9.288 -6.650 1.030 1.00 2.10 H new ATOM 0 HD3 LYS A 35 -9.869 -7.317 2.543 1.00 2.10 H new ATOM 0 HE2 LYS A 35 -10.877 -5.119 3.131 1.00 2.80 H new ATOM 0 HE3 LYS A 35 -10.285 -4.441 1.627 1.00 2.80 H new ATOM 0 HZ1 LYS A 35 -12.593 -5.096 1.446 1.00 3.09 H new ATOM 0 HZ2 LYS A 35 -11.639 -6.040 0.406 1.00 3.09 H new ATOM 0 HZ3 LYS A 35 -12.212 -6.697 1.864 1.00 3.09 H new ATOM 168 N ARG A 36 -5.524 -4.319 2.530 1.00 0.85 N ATOM 169 CA ARG A 36 -4.961 -3.324 1.678 1.00 0.99 C ATOM 170 C ARG A 36 -3.447 -3.450 1.620 1.00 0.92 C ATOM 171 O ARG A 36 -2.864 -3.659 0.558 1.00 0.97 O ATOM 172 CB ARG A 36 -5.343 -1.968 2.245 1.00 1.30 C ATOM 173 CG ARG A 36 -4.406 -0.893 1.835 1.00 2.08 C ATOM 174 CD ARG A 36 -4.434 -0.725 0.360 1.00 1.96 C ATOM 175 NE ARG A 36 -5.686 -0.124 -0.090 1.00 2.69 N ATOM 176 CZ ARG A 36 -6.207 -0.278 -1.308 1.00 3.46 C ATOM 177 NH1 ARG A 36 -5.563 -0.986 -2.222 1.00 3.76 N ATOM 178 NH2 ARG A 36 -7.373 0.274 -1.608 1.00 4.32 N ATOM 0 H ARG A 36 -6.207 -3.954 3.194 1.00 0.85 H new ATOM 0 HA ARG A 36 -5.341 -3.446 0.664 1.00 0.99 H new ATOM 0 HB2 ARG A 36 -6.350 -1.712 1.916 1.00 1.30 H new ATOM 0 HB3 ARG A 36 -5.368 -2.027 3.333 1.00 1.30 H new ATOM 0 HG2 ARG A 36 -4.680 0.044 2.320 1.00 2.08 H new ATOM 0 HG3 ARG A 36 -3.395 -1.137 2.162 1.00 2.08 H new ATOM 0 HD2 ARG A 36 -3.597 -0.100 0.049 1.00 1.96 H new ATOM 0 HD3 ARG A 36 -4.303 -1.695 -0.120 1.00 1.96 H new ATOM 0 HE ARG A 36 -6.199 0.455 0.575 1.00 2.69 H new ATOM 0 HH11 ARG A 36 -4.666 -1.415 -1.996 1.00 3.76 H new ATOM 0 HH12 ARG A 36 -5.964 -1.102 -3.153 1.00 3.76 H new ATOM 0 HH21 ARG A 36 -7.875 0.819 -0.907 1.00 4.32 H new ATOM 0 HH22 ARG A 36 -7.769 0.155 -2.540 1.00 4.32 H new ATOM 190 N ARG A 37 -2.817 -3.333 2.773 1.00 0.98 N ATOM 191 CA ARG A 37 -1.373 -3.423 2.853 1.00 1.15 C ATOM 192 C ARG A 37 -0.910 -4.752 2.289 1.00 0.98 C ATOM 193 O ARG A 37 0.021 -4.811 1.485 1.00 1.10 O ATOM 194 CB ARG A 37 -0.915 -3.270 4.299 1.00 1.43 C ATOM 195 CG ARG A 37 -1.244 -1.911 4.898 1.00 1.65 C ATOM 196 CD ARG A 37 -0.202 -0.869 4.511 1.00 2.38 C ATOM 197 NE ARG A 37 -0.300 0.344 5.325 1.00 2.87 N ATOM 198 CZ ARG A 37 -0.335 0.352 6.657 1.00 3.44 C ATOM 199 NH1 ARG A 37 -0.160 -0.767 7.345 1.00 3.74 N ATOM 200 NH2 ARG A 37 -0.506 1.496 7.298 1.00 4.10 N ATOM 0 H ARG A 37 -3.283 -3.175 3.667 1.00 0.98 H new ATOM 0 HA ARG A 37 -0.932 -2.618 2.265 1.00 1.15 H new ATOM 0 HB2 ARG A 37 -1.381 -4.048 4.904 1.00 1.43 H new ATOM 0 HB3 ARG A 37 0.162 -3.430 4.350 1.00 1.43 H new ATOM 0 HG2 ARG A 37 -2.228 -1.589 4.556 1.00 1.65 H new ATOM 0 HG3 ARG A 37 -1.294 -1.992 5.984 1.00 1.65 H new ATOM 0 HD2 ARG A 37 0.794 -1.297 4.620 1.00 2.38 H new ATOM 0 HD3 ARG A 37 -0.324 -0.609 3.460 1.00 2.38 H new ATOM 0 HE ARG A 37 -0.344 1.241 4.841 1.00 2.87 H new ATOM 0 HH11 ARG A 37 0.004 -1.647 6.855 1.00 3.74 H new ATOM 0 HH12 ARG A 37 -0.189 -0.749 8.364 1.00 3.74 H new ATOM 0 HH21 ARG A 37 -0.610 2.364 6.773 1.00 4.10 H new ATOM 0 HH22 ARG A 37 -0.534 1.510 8.318 1.00 4.10 H new ATOM 212 N GLN A 38 -1.577 -5.818 2.705 1.00 0.83 N ATOM 213 CA GLN A 38 -1.235 -7.145 2.239 1.00 0.84 C ATOM 214 C GLN A 38 -1.015 -7.114 0.745 1.00 0.68 C ATOM 215 O GLN A 38 -0.108 -7.759 0.231 1.00 0.73 O ATOM 216 CB GLN A 38 -2.333 -8.145 2.590 1.00 0.91 C ATOM 217 CG GLN A 38 -1.921 -9.141 3.654 1.00 1.48 C ATOM 218 CD GLN A 38 -3.040 -10.091 4.024 1.00 1.79 C ATOM 219 OE1 GLN A 38 -3.185 -11.160 3.430 1.00 2.13 O ATOM 220 NE2 GLN A 38 -3.846 -9.705 5.000 1.00 2.29 N ATOM 0 H GLN A 38 -2.356 -5.786 3.363 1.00 0.83 H new ATOM 0 HA GLN A 38 -0.318 -7.464 2.734 1.00 0.84 H new ATOM 0 HB2 GLN A 38 -3.213 -7.601 2.933 1.00 0.91 H new ATOM 0 HB3 GLN A 38 -2.623 -8.686 1.689 1.00 0.91 H new ATOM 0 HG2 GLN A 38 -1.065 -9.714 3.298 1.00 1.48 H new ATOM 0 HG3 GLN A 38 -1.596 -8.603 4.545 1.00 1.48 H new ATOM 0 HE21 GLN A 38 -3.691 -8.811 5.466 1.00 2.29 H new ATOM 0 HE22 GLN A 38 -4.623 -10.301 5.286 1.00 2.29 H new ATOM 228 N MET A 39 -1.842 -6.343 0.055 1.00 0.59 N ATOM 229 CA MET A 39 -1.723 -6.224 -1.384 1.00 0.57 C ATOM 230 C MET A 39 -0.257 -6.093 -1.732 1.00 0.45 C ATOM 231 O MET A 39 0.271 -6.817 -2.574 1.00 0.46 O ATOM 232 CB MET A 39 -2.499 -5.008 -1.895 1.00 0.72 C ATOM 233 CG MET A 39 -3.980 -5.049 -1.567 1.00 0.86 C ATOM 234 SD MET A 39 -4.774 -3.439 -1.748 1.00 1.35 S ATOM 235 CE MET A 39 -6.490 -3.871 -1.475 1.00 2.17 C ATOM 0 H MET A 39 -2.597 -5.795 0.468 1.00 0.59 H new ATOM 0 HA MET A 39 -2.144 -7.110 -1.860 1.00 0.57 H new ATOM 0 HB2 MET A 39 -2.066 -4.105 -1.466 1.00 0.72 H new ATOM 0 HB3 MET A 39 -2.377 -4.938 -2.976 1.00 0.72 H new ATOM 0 HG2 MET A 39 -4.473 -5.769 -2.220 1.00 0.86 H new ATOM 0 HG3 MET A 39 -4.113 -5.403 -0.545 1.00 0.86 H new ATOM 0 HE1 MET A 39 -7.021 -3.011 -1.067 1.00 2.17 H new ATOM 0 HE2 MET A 39 -6.946 -4.164 -2.421 1.00 2.17 H new ATOM 0 HE3 MET A 39 -6.549 -4.701 -0.771 1.00 2.17 H new ATOM 245 N LEU A 40 0.408 -5.178 -1.043 1.00 0.43 N ATOM 246 CA LEU A 40 1.816 -4.959 -1.248 1.00 0.39 C ATOM 247 C LEU A 40 2.562 -6.254 -1.009 1.00 0.32 C ATOM 248 O LEU A 40 3.345 -6.697 -1.841 1.00 0.33 O ATOM 249 CB LEU A 40 2.308 -3.875 -0.299 1.00 0.51 C ATOM 250 CG LEU A 40 1.739 -2.490 -0.581 1.00 0.73 C ATOM 251 CD1 LEU A 40 2.048 -2.069 -2.007 1.00 1.45 C ATOM 252 CD2 LEU A 40 0.235 -2.462 -0.336 1.00 0.91 C ATOM 0 H LEU A 40 -0.015 -4.577 -0.336 1.00 0.43 H new ATOM 0 HA LEU A 40 1.996 -4.631 -2.272 1.00 0.39 H new ATOM 0 HB2 LEU A 40 2.053 -4.159 0.722 1.00 0.51 H new ATOM 0 HB3 LEU A 40 3.396 -3.826 -0.354 1.00 0.51 H new ATOM 0 HG LEU A 40 2.211 -1.784 0.102 1.00 0.73 H new ATOM 0 HD11 LEU A 40 1.634 -1.078 -2.191 1.00 1.45 H new ATOM 0 HD12 LEU A 40 3.128 -2.045 -2.153 1.00 1.45 H new ATOM 0 HD13 LEU A 40 1.604 -2.782 -2.701 1.00 1.45 H new ATOM 0 HD21 LEU A 40 -0.149 -1.463 -0.544 1.00 0.91 H new ATOM 0 HD22 LEU A 40 -0.254 -3.182 -0.992 1.00 0.91 H new ATOM 0 HD23 LEU A 40 0.031 -2.720 0.703 1.00 0.91 H new ATOM 260 N LEU A 41 2.268 -6.883 0.117 1.00 0.34 N ATOM 261 CA LEU A 41 2.903 -8.136 0.489 1.00 0.37 C ATOM 262 C LEU A 41 2.712 -9.177 -0.593 1.00 0.36 C ATOM 263 O LEU A 41 3.604 -9.974 -0.867 1.00 0.45 O ATOM 264 CB LEU A 41 2.337 -8.648 1.807 1.00 0.46 C ATOM 265 CG LEU A 41 2.989 -8.043 3.040 1.00 0.61 C ATOM 266 CD1 LEU A 41 4.213 -8.849 3.432 1.00 0.99 C ATOM 267 CD2 LEU A 41 3.374 -6.603 2.761 1.00 0.91 C ATOM 0 H LEU A 41 1.587 -6.542 0.795 1.00 0.34 H new ATOM 0 HA LEU A 41 3.970 -7.951 0.609 1.00 0.37 H new ATOM 0 HB2 LEU A 41 1.267 -8.440 1.836 1.00 0.46 H new ATOM 0 HB3 LEU A 41 2.452 -9.731 1.843 1.00 0.46 H new ATOM 0 HG LEU A 41 2.279 -8.066 3.867 1.00 0.61 H new ATOM 0 HD11 LEU A 41 4.672 -8.407 4.316 1.00 0.99 H new ATOM 0 HD12 LEU A 41 3.918 -9.875 3.651 1.00 0.99 H new ATOM 0 HD13 LEU A 41 4.930 -8.845 2.611 1.00 0.99 H new ATOM 0 HD21 LEU A 41 3.841 -6.173 3.647 1.00 0.91 H new ATOM 0 HD22 LEU A 41 4.076 -6.569 1.928 1.00 0.91 H new ATOM 0 HD23 LEU A 41 2.482 -6.031 2.507 1.00 0.91 H new ATOM 275 N LYS A 42 1.546 -9.166 -1.205 1.00 0.40 N ATOM 276 CA LYS A 42 1.235 -10.104 -2.262 1.00 0.48 C ATOM 277 C LYS A 42 1.891 -9.658 -3.555 1.00 0.46 C ATOM 278 O LYS A 42 2.192 -10.469 -4.435 1.00 0.55 O ATOM 279 CB LYS A 42 -0.279 -10.213 -2.432 1.00 0.59 C ATOM 280 CG LYS A 42 -0.935 -11.119 -1.403 1.00 0.75 C ATOM 281 CD LYS A 42 -0.434 -10.832 0.008 1.00 0.98 C ATOM 282 CE LYS A 42 -1.127 -11.715 1.032 1.00 1.27 C ATOM 283 NZ LYS A 42 -1.004 -13.161 0.700 1.00 1.83 N ATOM 0 H LYS A 42 0.794 -8.513 -0.986 1.00 0.40 H new ATOM 0 HA LYS A 42 1.623 -11.088 -1.999 1.00 0.48 H new ATOM 0 HB2 LYS A 42 -0.718 -9.218 -2.362 1.00 0.59 H new ATOM 0 HB3 LYS A 42 -0.499 -10.590 -3.431 1.00 0.59 H new ATOM 0 HG2 LYS A 42 -2.016 -10.986 -1.439 1.00 0.75 H new ATOM 0 HG3 LYS A 42 -0.734 -12.160 -1.655 1.00 0.75 H new ATOM 0 HD2 LYS A 42 0.643 -10.995 0.054 1.00 0.98 H new ATOM 0 HD3 LYS A 42 -0.608 -9.784 0.252 1.00 0.98 H new ATOM 0 HE2 LYS A 42 -0.698 -11.532 2.017 1.00 1.27 H new ATOM 0 HE3 LYS A 42 -2.182 -11.445 1.088 1.00 1.27 H new ATOM 0 HZ1 LYS A 42 -1.291 -13.731 1.521 1.00 1.83 H new ATOM 0 HZ2 LYS A 42 -1.618 -13.385 -0.109 1.00 1.83 H new ATOM 0 HZ3 LYS A 42 -0.017 -13.378 0.456 1.00 1.83 H new ATOM 297 N TYR A 43 2.123 -8.364 -3.658 1.00 0.40 N ATOM 298 CA TYR A 43 2.748 -7.797 -4.839 1.00 0.42 C ATOM 299 C TYR A 43 4.270 -7.812 -4.737 1.00 0.42 C ATOM 300 O TYR A 43 4.966 -7.762 -5.750 1.00 0.55 O ATOM 301 CB TYR A 43 2.261 -6.367 -5.046 1.00 0.45 C ATOM 302 CG TYR A 43 1.123 -6.256 -6.036 1.00 0.54 C ATOM 303 CD1 TYR A 43 -0.125 -6.800 -5.758 1.00 0.71 C ATOM 304 CD2 TYR A 43 1.297 -5.609 -7.251 1.00 0.77 C ATOM 305 CE1 TYR A 43 -1.165 -6.700 -6.664 1.00 0.86 C ATOM 306 CE2 TYR A 43 0.262 -5.504 -8.162 1.00 0.96 C ATOM 307 CZ TYR A 43 -0.966 -6.051 -7.864 1.00 0.93 C ATOM 308 OH TYR A 43 -2.001 -5.952 -8.769 1.00 1.17 O ATOM 0 H TYR A 43 1.888 -7.683 -2.936 1.00 0.40 H new ATOM 0 HA TYR A 43 2.464 -8.413 -5.692 1.00 0.42 H new ATOM 0 HB2 TYR A 43 1.940 -5.958 -4.088 1.00 0.45 H new ATOM 0 HB3 TYR A 43 3.094 -5.754 -5.391 1.00 0.45 H new ATOM 0 HD1 TYR A 43 -0.285 -7.309 -4.819 1.00 0.71 H new ATOM 0 HD2 TYR A 43 2.259 -5.179 -7.490 1.00 0.77 H new ATOM 0 HE1 TYR A 43 -2.129 -7.128 -6.433 1.00 0.86 H new ATOM 0 HE2 TYR A 43 0.416 -4.996 -9.102 1.00 0.96 H new ATOM 0 HH TYR A 43 -1.696 -5.464 -9.563 1.00 1.17 H new ATOM 318 N MET A 44 4.783 -7.854 -3.520 1.00 0.34 N ATOM 319 CA MET A 44 6.223 -7.870 -3.304 1.00 0.40 C ATOM 320 C MET A 44 6.668 -9.157 -2.627 1.00 0.39 C ATOM 321 O MET A 44 7.702 -9.728 -2.971 1.00 0.52 O ATOM 322 CB MET A 44 6.628 -6.682 -2.442 1.00 0.42 C ATOM 323 CG MET A 44 6.085 -6.761 -1.025 1.00 0.44 C ATOM 324 SD MET A 44 6.124 -5.174 -0.178 1.00 0.96 S ATOM 325 CE MET A 44 5.499 -4.080 -1.457 1.00 1.37 C ATOM 0 H MET A 44 4.226 -7.878 -2.666 1.00 0.34 H new ATOM 0 HA MET A 44 6.709 -7.808 -4.278 1.00 0.40 H new ATOM 0 HB2 MET A 44 7.716 -6.622 -2.405 1.00 0.42 H new ATOM 0 HB3 MET A 44 6.273 -5.764 -2.910 1.00 0.42 H new ATOM 0 HG2 MET A 44 5.059 -7.128 -1.053 1.00 0.44 H new ATOM 0 HG3 MET A 44 6.668 -7.486 -0.457 1.00 0.44 H new ATOM 0 HE1 MET A 44 5.084 -3.183 -0.998 1.00 1.37 H new ATOM 0 HE2 MET A 44 6.312 -3.801 -2.127 1.00 1.37 H new ATOM 0 HE3 MET A 44 4.721 -4.591 -2.024 1.00 1.37 H new ATOM 335 N GLY A 45 5.879 -9.613 -1.671 1.00 0.32 N ATOM 336 CA GLY A 45 6.218 -10.818 -0.953 1.00 0.40 C ATOM 337 C GLY A 45 7.055 -10.532 0.276 1.00 0.37 C ATOM 338 O GLY A 45 7.965 -11.296 0.609 1.00 0.51 O ATOM 0 H GLY A 45 5.008 -9.169 -1.379 1.00 0.32 H new ATOM 0 HA2 GLY A 45 5.304 -11.332 -0.657 1.00 0.40 H new ATOM 0 HA3 GLY A 45 6.763 -11.492 -1.614 1.00 0.40 H new ATOM 342 N GLY A 46 6.752 -9.431 0.954 1.00 0.32 N ATOM 343 CA GLY A 46 7.496 -9.071 2.141 1.00 0.40 C ATOM 344 C GLY A 46 7.242 -7.643 2.568 1.00 0.32 C ATOM 345 O GLY A 46 7.609 -6.701 1.867 1.00 0.30 O ATOM 0 H GLY A 46 6.005 -8.784 0.702 1.00 0.32 H new ATOM 0 HA2 GLY A 46 7.226 -9.744 2.954 1.00 0.40 H new ATOM 0 HA3 GLY A 46 8.561 -9.208 1.955 1.00 0.40 H new ATOM 349 N LEU A 47 6.608 -7.479 3.718 1.00 0.33 N ATOM 350 CA LEU A 47 6.307 -6.153 4.228 1.00 0.32 C ATOM 351 C LEU A 47 7.543 -5.282 4.126 1.00 0.29 C ATOM 352 O LEU A 47 7.459 -4.088 3.847 1.00 0.30 O ATOM 353 CB LEU A 47 5.829 -6.236 5.675 1.00 0.43 C ATOM 354 CG LEU A 47 5.296 -4.934 6.278 1.00 0.67 C ATOM 355 CD1 LEU A 47 6.422 -4.162 6.942 1.00 1.30 C ATOM 356 CD2 LEU A 47 4.620 -4.078 5.218 1.00 1.21 C ATOM 0 H LEU A 47 6.293 -8.245 4.313 1.00 0.33 H new ATOM 0 HA LEU A 47 5.508 -5.711 3.632 1.00 0.32 H new ATOM 0 HB2 LEU A 47 5.044 -6.990 5.735 1.00 0.43 H new ATOM 0 HB3 LEU A 47 6.657 -6.587 6.291 1.00 0.43 H new ATOM 0 HG LEU A 47 4.551 -5.189 7.032 1.00 0.67 H new ATOM 0 HD11 LEU A 47 6.029 -3.238 7.367 1.00 1.30 H new ATOM 0 HD12 LEU A 47 6.861 -4.768 7.735 1.00 1.30 H new ATOM 0 HD13 LEU A 47 7.186 -3.925 6.202 1.00 1.30 H new ATOM 0 HD21 LEU A 47 4.251 -3.159 5.673 1.00 1.21 H new ATOM 0 HD22 LEU A 47 5.339 -3.832 4.436 1.00 1.21 H new ATOM 0 HD23 LEU A 47 3.786 -4.629 4.783 1.00 1.21 H new ATOM 364 N GLN A 48 8.687 -5.894 4.349 1.00 0.36 N ATOM 365 CA GLN A 48 9.943 -5.184 4.256 1.00 0.41 C ATOM 366 C GLN A 48 10.000 -4.496 2.913 1.00 0.36 C ATOM 367 O GLN A 48 10.317 -3.306 2.802 1.00 0.38 O ATOM 368 CB GLN A 48 11.105 -6.159 4.378 1.00 0.57 C ATOM 369 CG GLN A 48 12.437 -5.499 4.688 1.00 0.76 C ATOM 370 CD GLN A 48 12.502 -4.947 6.096 1.00 1.41 C ATOM 371 OE1 GLN A 48 11.498 -4.494 6.648 1.00 2.15 O ATOM 372 NE2 GLN A 48 13.682 -4.992 6.695 1.00 2.02 N ATOM 0 H GLN A 48 8.772 -6.880 4.596 1.00 0.36 H new ATOM 0 HA GLN A 48 10.016 -4.453 5.061 1.00 0.41 H new ATOM 0 HB2 GLN A 48 10.878 -6.882 5.162 1.00 0.57 H new ATOM 0 HB3 GLN A 48 11.196 -6.717 3.446 1.00 0.57 H new ATOM 0 HG2 GLN A 48 13.238 -6.225 4.549 1.00 0.76 H new ATOM 0 HG3 GLN A 48 12.612 -4.691 3.977 1.00 0.76 H new ATOM 0 HE21 GLN A 48 14.489 -5.375 6.203 1.00 2.02 H new ATOM 0 HE22 GLN A 48 13.784 -4.644 7.648 1.00 2.02 H new ATOM 380 N GLY A 49 9.649 -5.258 1.891 1.00 0.44 N ATOM 381 CA GLY A 49 9.653 -4.740 0.548 1.00 0.51 C ATOM 382 C GLY A 49 8.692 -3.592 0.430 1.00 0.45 C ATOM 383 O GLY A 49 8.897 -2.665 -0.355 1.00 0.55 O ATOM 0 H GLY A 49 9.360 -6.233 1.972 1.00 0.44 H new ATOM 0 HA2 GLY A 49 10.657 -4.412 0.281 1.00 0.51 H new ATOM 0 HA3 GLY A 49 9.378 -5.527 -0.154 1.00 0.51 H new ATOM 387 N LEU A 50 7.649 -3.642 1.239 1.00 0.37 N ATOM 388 CA LEU A 50 6.649 -2.600 1.242 1.00 0.43 C ATOM 389 C LEU A 50 7.246 -1.363 1.884 1.00 0.40 C ATOM 390 O LEU A 50 7.252 -0.289 1.293 1.00 0.56 O ATOM 391 CB LEU A 50 5.384 -3.063 1.967 1.00 0.46 C ATOM 392 CG LEU A 50 4.491 -1.939 2.467 1.00 0.53 C ATOM 393 CD1 LEU A 50 4.315 -0.868 1.400 1.00 0.70 C ATOM 394 CD2 LEU A 50 3.138 -2.473 2.900 1.00 0.59 C ATOM 0 H LEU A 50 7.476 -4.397 1.903 1.00 0.37 H new ATOM 0 HA LEU A 50 6.353 -2.362 0.220 1.00 0.43 H new ATOM 0 HB2 LEU A 50 4.806 -3.695 1.293 1.00 0.46 H new ATOM 0 HB3 LEU A 50 5.674 -3.683 2.815 1.00 0.46 H new ATOM 0 HG LEU A 50 4.978 -1.489 3.332 1.00 0.53 H new ATOM 0 HD11 LEU A 50 3.672 -0.075 1.783 1.00 0.70 H new ATOM 0 HD12 LEU A 50 5.288 -0.452 1.138 1.00 0.70 H new ATOM 0 HD13 LEU A 50 3.859 -1.309 0.514 1.00 0.70 H new ATOM 0 HD21 LEU A 50 2.518 -1.649 3.254 1.00 0.59 H new ATOM 0 HD22 LEU A 50 2.650 -2.957 2.054 1.00 0.59 H new ATOM 0 HD23 LEU A 50 3.273 -3.197 3.704 1.00 0.59 H new ATOM 402 N ARG A 51 7.783 -1.524 3.080 1.00 0.31 N ATOM 403 CA ARG A 51 8.413 -0.410 3.763 1.00 0.40 C ATOM 404 C ARG A 51 9.457 0.173 2.836 1.00 0.42 C ATOM 405 O ARG A 51 9.691 1.379 2.795 1.00 0.61 O ATOM 406 CB ARG A 51 9.086 -0.865 5.056 1.00 0.46 C ATOM 407 CG ARG A 51 8.232 -1.787 5.906 1.00 0.70 C ATOM 408 CD ARG A 51 8.303 -1.422 7.379 1.00 0.88 C ATOM 409 NE ARG A 51 9.663 -1.113 7.812 1.00 1.60 N ATOM 410 CZ ARG A 51 9.963 -0.633 9.017 1.00 2.23 C ATOM 411 NH1 ARG A 51 9.005 -0.419 9.908 1.00 2.53 N ATOM 412 NH2 ARG A 51 11.229 -0.374 9.334 1.00 3.08 N ATOM 0 H ARG A 51 7.796 -2.405 3.593 1.00 0.31 H new ATOM 0 HA ARG A 51 7.655 0.330 4.021 1.00 0.40 H new ATOM 0 HB2 ARG A 51 10.017 -1.375 4.809 1.00 0.46 H new ATOM 0 HB3 ARG A 51 9.350 0.014 5.644 1.00 0.46 H new ATOM 0 HG2 ARG A 51 7.197 -1.737 5.569 1.00 0.70 H new ATOM 0 HG3 ARG A 51 8.563 -2.817 5.770 1.00 0.70 H new ATOM 0 HD2 ARG A 51 7.660 -0.562 7.569 1.00 0.88 H new ATOM 0 HD3 ARG A 51 7.914 -2.248 7.974 1.00 0.88 H new ATOM 0 HE ARG A 51 10.426 -1.274 7.154 1.00 1.60 H new ATOM 0 HH11 ARG A 51 8.034 -0.622 9.671 1.00 2.53 H new ATOM 0 HH12 ARG A 51 9.239 -0.051 10.830 1.00 2.53 H new ATOM 0 HH21 ARG A 51 11.970 -0.543 8.654 1.00 3.08 H new ATOM 0 HH22 ARG A 51 11.459 -0.006 10.257 1.00 3.08 H new ATOM 424 N ASN A 52 10.078 -0.719 2.082 1.00 0.40 N ATOM 425 CA ASN A 52 11.109 -0.331 1.132 1.00 0.51 C ATOM 426 C ASN A 52 10.467 0.232 -0.109 1.00 0.47 C ATOM 427 O ASN A 52 11.027 1.092 -0.789 1.00 0.65 O ATOM 428 CB ASN A 52 11.988 -1.517 0.749 1.00 0.68 C ATOM 429 CG ASN A 52 12.968 -1.893 1.840 1.00 1.02 C ATOM 430 OD1 ASN A 52 12.475 -1.998 3.063 1.00 1.76 O flip ATOM 431 ND2 ASN A 52 14.154 -2.110 1.586 1.00 1.39 N flip ATOM 0 H ASN A 52 9.886 -1.720 2.109 1.00 0.40 H new ATOM 0 HA ASN A 52 11.737 0.423 1.606 1.00 0.51 H new ATOM 0 HB2 ASN A 52 11.355 -2.375 0.523 1.00 0.68 H new ATOM 0 HB3 ASN A 52 12.538 -1.278 -0.161 1.00 0.68 H new ATOM 0 HD21 ASN A 52 14.496 -2.018 0.629 1.00 1.39 H new ATOM 0 HD22 ASN A 52 14.794 -2.381 2.332 1.00 1.39 H new ATOM 437 N ALA A 53 9.283 -0.254 -0.402 1.00 0.39 N ATOM 438 CA ALA A 53 8.549 0.210 -1.553 1.00 0.35 C ATOM 439 C ALA A 53 8.150 1.653 -1.331 1.00 0.32 C ATOM 440 O ALA A 53 7.870 2.061 -0.207 1.00 0.50 O ATOM 441 CB ALA A 53 7.321 -0.657 -1.784 1.00 0.38 C ATOM 0 H ALA A 53 8.808 -0.973 0.144 1.00 0.39 H new ATOM 0 HA ALA A 53 9.178 0.141 -2.441 1.00 0.35 H new ATOM 0 HB1 ALA A 53 6.778 -0.294 -2.656 1.00 0.38 H new ATOM 0 HB2 ALA A 53 7.630 -1.688 -1.953 1.00 0.38 H new ATOM 0 HB3 ALA A 53 6.673 -0.611 -0.908 1.00 0.38 H new ATOM 447 N SER A 54 8.168 2.441 -2.377 1.00 0.27 N ATOM 448 CA SER A 54 7.783 3.819 -2.263 1.00 0.28 C ATOM 449 C SER A 54 6.507 4.011 -3.047 1.00 0.22 C ATOM 450 O SER A 54 6.012 3.064 -3.652 1.00 0.26 O ATOM 451 CB SER A 54 8.899 4.728 -2.770 1.00 0.38 C ATOM 452 OG SER A 54 10.122 4.435 -2.112 1.00 0.86 O ATOM 0 H SER A 54 8.445 2.149 -3.314 1.00 0.27 H new ATOM 0 HA SER A 54 7.610 4.085 -1.220 1.00 0.28 H new ATOM 0 HB2 SER A 54 9.019 4.600 -3.846 1.00 0.38 H new ATOM 0 HB3 SER A 54 8.630 5.771 -2.602 1.00 0.38 H new ATOM 0 HG SER A 54 10.826 5.026 -2.451 1.00 0.86 H new ATOM 458 N VAL A 55 5.987 5.210 -3.065 1.00 0.23 N ATOM 459 CA VAL A 55 4.759 5.463 -3.776 1.00 0.23 C ATOM 460 C VAL A 55 4.821 4.781 -5.123 1.00 0.24 C ATOM 461 O VAL A 55 3.863 4.174 -5.578 1.00 0.28 O ATOM 462 CB VAL A 55 4.541 6.966 -3.972 1.00 0.30 C ATOM 463 CG1 VAL A 55 3.846 7.240 -5.294 1.00 0.37 C ATOM 464 CG2 VAL A 55 3.750 7.546 -2.811 1.00 0.35 C ATOM 0 H VAL A 55 6.390 6.023 -2.599 1.00 0.23 H new ATOM 0 HA VAL A 55 3.927 5.070 -3.193 1.00 0.23 H new ATOM 0 HB VAL A 55 5.515 7.455 -3.997 1.00 0.30 H new ATOM 0 HG11 VAL A 55 3.701 8.314 -5.413 1.00 0.37 H new ATOM 0 HG12 VAL A 55 4.460 6.864 -6.113 1.00 0.37 H new ATOM 0 HG13 VAL A 55 2.878 6.739 -5.307 1.00 0.37 H new ATOM 0 HG21 VAL A 55 3.605 8.615 -2.968 1.00 0.35 H new ATOM 0 HG22 VAL A 55 2.780 7.053 -2.750 1.00 0.35 H new ATOM 0 HG23 VAL A 55 4.297 7.386 -1.882 1.00 0.35 H new ATOM 470 N GLU A 56 5.988 4.863 -5.726 1.00 0.28 N ATOM 471 CA GLU A 56 6.233 4.277 -7.026 1.00 0.36 C ATOM 472 C GLU A 56 5.875 2.796 -7.039 1.00 0.35 C ATOM 473 O GLU A 56 5.213 2.305 -7.955 1.00 0.46 O ATOM 474 CB GLU A 56 7.700 4.468 -7.397 1.00 0.43 C ATOM 475 CG GLU A 56 8.679 3.980 -6.345 1.00 0.55 C ATOM 476 CD GLU A 56 10.118 4.208 -6.753 1.00 1.07 C ATOM 477 OE1 GLU A 56 10.605 3.507 -7.670 1.00 1.37 O ATOM 478 OE2 GLU A 56 10.770 5.104 -6.174 1.00 1.90 O ATOM 0 H GLU A 56 6.796 5.340 -5.326 1.00 0.28 H new ATOM 0 HA GLU A 56 5.601 4.778 -7.759 1.00 0.36 H new ATOM 0 HB2 GLU A 56 7.898 3.943 -8.332 1.00 0.43 H new ATOM 0 HB3 GLU A 56 7.881 5.527 -7.582 1.00 0.43 H new ATOM 0 HG2 GLU A 56 8.484 4.494 -5.404 1.00 0.55 H new ATOM 0 HG3 GLU A 56 8.518 2.917 -6.167 1.00 0.55 H new ATOM 485 N GLU A 57 6.316 2.094 -6.015 1.00 0.29 N ATOM 486 CA GLU A 57 6.070 0.674 -5.888 1.00 0.34 C ATOM 487 C GLU A 57 4.681 0.448 -5.336 1.00 0.30 C ATOM 488 O GLU A 57 3.874 -0.297 -5.888 1.00 0.36 O ATOM 489 CB GLU A 57 7.090 0.084 -4.942 1.00 0.39 C ATOM 490 CG GLU A 57 8.460 -0.079 -5.556 1.00 0.71 C ATOM 491 CD GLU A 57 8.441 -0.893 -6.831 1.00 1.09 C ATOM 492 OE1 GLU A 57 7.799 -1.964 -6.854 1.00 1.54 O ATOM 493 OE2 GLU A 57 9.069 -0.465 -7.824 1.00 1.59 O ATOM 0 H GLU A 57 6.856 2.493 -5.247 1.00 0.29 H new ATOM 0 HA GLU A 57 6.150 0.197 -6.865 1.00 0.34 H new ATOM 0 HB2 GLU A 57 7.169 0.722 -4.062 1.00 0.39 H new ATOM 0 HB3 GLU A 57 6.736 -0.889 -4.600 1.00 0.39 H new ATOM 0 HG2 GLU A 57 8.878 0.906 -5.766 1.00 0.71 H new ATOM 0 HG3 GLU A 57 9.121 -0.559 -4.834 1.00 0.71 H new ATOM 500 N ILE A 58 4.426 1.106 -4.226 1.00 0.24 N ATOM 501 CA ILE A 58 3.157 1.027 -3.559 1.00 0.24 C ATOM 502 C ILE A 58 2.049 1.430 -4.511 1.00 0.27 C ATOM 503 O ILE A 58 0.898 1.075 -4.331 1.00 0.36 O ATOM 504 CB ILE A 58 3.134 1.966 -2.352 1.00 0.21 C ATOM 505 CG1 ILE A 58 4.159 1.538 -1.301 1.00 0.27 C ATOM 506 CG2 ILE A 58 1.748 2.009 -1.760 1.00 0.26 C ATOM 507 CD1 ILE A 58 4.550 2.657 -0.357 1.00 0.30 C ATOM 0 H ILE A 58 5.102 1.713 -3.763 1.00 0.24 H new ATOM 0 HA ILE A 58 3.006 0.000 -3.226 1.00 0.24 H new ATOM 0 HB ILE A 58 3.405 2.967 -2.688 1.00 0.21 H new ATOM 0 HG12 ILE A 58 3.752 0.709 -0.722 1.00 0.27 H new ATOM 0 HG13 ILE A 58 5.052 1.167 -1.804 1.00 0.27 H new ATOM 0 HG21 ILE A 58 1.740 2.680 -0.901 1.00 0.26 H new ATOM 0 HG22 ILE A 58 1.043 2.370 -2.509 1.00 0.26 H new ATOM 0 HG23 ILE A 58 1.457 1.008 -1.441 1.00 0.26 H new ATOM 0 HD11 ILE A 58 5.280 2.287 0.363 1.00 0.30 H new ATOM 0 HD12 ILE A 58 4.986 3.478 -0.926 1.00 0.30 H new ATOM 0 HD13 ILE A 58 3.666 3.012 0.172 1.00 0.30 H new ATOM 514 N ALA A 59 2.405 2.202 -5.513 1.00 0.24 N ATOM 515 CA ALA A 59 1.435 2.643 -6.497 1.00 0.28 C ATOM 516 C ALA A 59 1.324 1.635 -7.630 1.00 0.34 C ATOM 517 O ALA A 59 0.701 1.904 -8.658 1.00 0.43 O ATOM 518 CB ALA A 59 1.802 4.011 -7.048 1.00 0.29 C ATOM 0 H ALA A 59 3.355 2.538 -5.670 1.00 0.24 H new ATOM 0 HA ALA A 59 0.467 2.720 -6.001 1.00 0.28 H new ATOM 0 HB1 ALA A 59 1.059 4.318 -7.784 1.00 0.29 H new ATOM 0 HB2 ALA A 59 1.829 4.736 -6.234 1.00 0.29 H new ATOM 0 HB3 ALA A 59 2.782 3.961 -7.522 1.00 0.29 H new ATOM 524 N LYS A 60 1.904 0.461 -7.428 1.00 0.34 N ATOM 525 CA LYS A 60 1.882 -0.581 -8.440 1.00 0.42 C ATOM 526 C LYS A 60 1.113 -1.767 -7.910 1.00 0.42 C ATOM 527 O LYS A 60 1.410 -2.922 -8.215 1.00 0.51 O ATOM 528 CB LYS A 60 3.300 -0.999 -8.820 1.00 0.49 C ATOM 529 CG LYS A 60 3.745 -0.465 -10.172 1.00 0.61 C ATOM 530 CD LYS A 60 3.803 1.051 -10.177 1.00 0.60 C ATOM 531 CE LYS A 60 5.137 1.549 -10.700 1.00 0.75 C ATOM 532 NZ LYS A 60 6.275 0.962 -9.950 1.00 1.10 N ATOM 0 H LYS A 60 2.396 0.207 -6.571 1.00 0.34 H new ATOM 0 HA LYS A 60 1.394 -0.197 -9.336 1.00 0.42 H new ATOM 0 HB2 LYS A 60 3.992 -0.649 -8.054 1.00 0.49 H new ATOM 0 HB3 LYS A 60 3.360 -2.087 -8.830 1.00 0.49 H new ATOM 0 HG2 LYS A 60 4.727 -0.869 -10.419 1.00 0.61 H new ATOM 0 HG3 LYS A 60 3.056 -0.807 -10.944 1.00 0.61 H new ATOM 0 HD2 LYS A 60 2.997 1.446 -10.795 1.00 0.60 H new ATOM 0 HD3 LYS A 60 3.643 1.427 -9.166 1.00 0.60 H new ATOM 0 HE2 LYS A 60 5.230 1.299 -11.757 1.00 0.75 H new ATOM 0 HE3 LYS A 60 5.174 2.636 -10.626 1.00 0.75 H new ATOM 0 HZ1 LYS A 60 7.152 1.459 -10.205 1.00 1.10 H new ATOM 0 HZ2 LYS A 60 6.105 1.060 -8.929 1.00 1.10 H new ATOM 0 HZ3 LYS A 60 6.366 -0.046 -10.190 1.00 1.10 H new ATOM 546 N VAL A 61 0.136 -1.452 -7.095 1.00 0.39 N ATOM 547 CA VAL A 61 -0.707 -2.450 -6.484 1.00 0.43 C ATOM 548 C VAL A 61 -2.170 -2.174 -6.832 1.00 0.50 C ATOM 549 O VAL A 61 -2.475 -1.188 -7.503 1.00 0.58 O ATOM 550 CB VAL A 61 -0.503 -2.458 -4.956 1.00 0.43 C ATOM 551 CG1 VAL A 61 0.130 -3.763 -4.499 1.00 0.54 C ATOM 552 CG2 VAL A 61 0.353 -1.285 -4.537 1.00 0.35 C ATOM 0 H VAL A 61 -0.097 -0.493 -6.836 1.00 0.39 H new ATOM 0 HA VAL A 61 -0.435 -3.433 -6.869 1.00 0.43 H new ATOM 0 HB VAL A 61 -1.480 -2.370 -4.481 1.00 0.43 H new ATOM 0 HG11 VAL A 61 0.263 -3.744 -3.417 1.00 0.54 H new ATOM 0 HG12 VAL A 61 -0.518 -4.596 -4.770 1.00 0.54 H new ATOM 0 HG13 VAL A 61 1.099 -3.886 -4.982 1.00 0.54 H new ATOM 0 HG21 VAL A 61 0.490 -1.302 -3.456 1.00 0.35 H new ATOM 0 HG22 VAL A 61 1.325 -1.350 -5.027 1.00 0.35 H new ATOM 0 HG23 VAL A 61 -0.137 -0.355 -4.826 1.00 0.35 H new ATOM 558 N PRO A 62 -3.084 -3.023 -6.365 1.00 0.56 N ATOM 559 CA PRO A 62 -4.521 -2.909 -6.626 1.00 0.66 C ATOM 560 C PRO A 62 -5.050 -1.496 -6.444 1.00 0.71 C ATOM 561 O PRO A 62 -5.409 -1.096 -5.333 1.00 1.49 O ATOM 562 CB PRO A 62 -5.148 -3.834 -5.571 1.00 0.75 C ATOM 563 CG PRO A 62 -4.031 -4.163 -4.643 1.00 0.72 C ATOM 564 CD PRO A 62 -2.811 -4.153 -5.499 1.00 0.62 C ATOM 0 HA PRO A 62 -4.757 -3.171 -7.657 1.00 0.66 H new ATOM 0 HB2 PRO A 62 -5.965 -3.339 -5.047 1.00 0.75 H new ATOM 0 HB3 PRO A 62 -5.561 -4.733 -6.028 1.00 0.75 H new ATOM 0 HG2 PRO A 62 -3.956 -3.431 -3.839 1.00 0.72 H new ATOM 0 HG3 PRO A 62 -4.179 -5.137 -4.176 1.00 0.72 H new ATOM 0 HD2 PRO A 62 -1.900 -4.014 -4.916 1.00 0.62 H new ATOM 0 HD3 PRO A 62 -2.693 -5.081 -6.058 1.00 0.62 H new ATOM 572 N GLY A 63 -5.099 -0.739 -7.524 1.00 0.68 N ATOM 573 CA GLY A 63 -5.600 0.610 -7.444 1.00 0.65 C ATOM 574 C GLY A 63 -4.681 1.521 -6.661 1.00 0.48 C ATOM 575 O GLY A 63 -4.650 2.732 -6.888 1.00 0.52 O ATOM 0 H GLY A 63 -4.801 -1.035 -8.454 1.00 0.68 H new ATOM 0 HA2 GLY A 63 -5.729 1.007 -8.451 1.00 0.65 H new ATOM 0 HA3 GLY A 63 -6.584 0.602 -6.976 1.00 0.65 H new ATOM 579 N ILE A 64 -3.925 0.939 -5.750 1.00 0.39 N ATOM 580 CA ILE A 64 -3.013 1.680 -4.936 1.00 0.30 C ATOM 581 C ILE A 64 -2.090 2.518 -5.779 1.00 0.39 C ATOM 582 O ILE A 64 -1.259 2.009 -6.530 1.00 0.41 O ATOM 583 CB ILE A 64 -2.164 0.744 -4.061 1.00 0.30 C ATOM 584 CG1 ILE A 64 -3.057 -0.234 -3.308 1.00 0.36 C ATOM 585 CG2 ILE A 64 -1.325 1.556 -3.097 1.00 0.30 C ATOM 586 CD1 ILE A 64 -2.306 -1.147 -2.362 1.00 0.42 C ATOM 0 H ILE A 64 -3.934 -0.063 -5.562 1.00 0.39 H new ATOM 0 HA ILE A 64 -3.613 2.329 -4.299 1.00 0.30 H new ATOM 0 HB ILE A 64 -1.496 0.169 -4.703 1.00 0.30 H new ATOM 0 HG12 ILE A 64 -3.799 0.329 -2.742 1.00 0.36 H new ATOM 0 HG13 ILE A 64 -3.602 -0.843 -4.030 1.00 0.36 H new ATOM 0 HG21 ILE A 64 -0.727 0.885 -2.481 1.00 0.30 H new ATOM 0 HG22 ILE A 64 -0.666 2.219 -3.658 1.00 0.30 H new ATOM 0 HG23 ILE A 64 -1.978 2.150 -2.458 1.00 0.30 H new ATOM 0 HD11 ILE A 64 -3.010 -1.813 -1.864 1.00 0.42 H new ATOM 0 HD12 ILE A 64 -1.583 -1.738 -2.924 1.00 0.42 H new ATOM 0 HD13 ILE A 64 -1.784 -0.548 -1.616 1.00 0.42 H new ATOM 593 N SER A 65 -2.289 3.805 -5.679 1.00 0.58 N ATOM 594 CA SER A 65 -1.500 4.775 -6.353 1.00 0.80 C ATOM 595 C SER A 65 -1.600 6.013 -5.505 1.00 0.98 C ATOM 596 O SER A 65 -2.387 6.021 -4.564 1.00 1.90 O ATOM 597 CB SER A 65 -2.020 5.003 -7.767 1.00 0.75 C ATOM 598 OG SER A 65 -2.081 3.777 -8.471 1.00 1.17 O ATOM 0 H SER A 65 -3.030 4.209 -5.106 1.00 0.58 H new ATOM 0 HA SER A 65 -0.462 4.463 -6.472 1.00 0.80 H new ATOM 0 HB2 SER A 65 -3.010 5.458 -7.729 1.00 0.75 H new ATOM 0 HB3 SER A 65 -1.369 5.701 -8.293 1.00 0.75 H new ATOM 0 HG SER A 65 -1.259 3.268 -8.313 1.00 1.17 H new ATOM 604 N GLN A 66 -0.787 6.998 -5.778 1.00 0.76 N ATOM 605 CA GLN A 66 -0.797 8.238 -5.021 1.00 0.75 C ATOM 606 C GLN A 66 -1.829 8.222 -3.893 1.00 0.61 C ATOM 607 O GLN A 66 -1.476 8.320 -2.721 1.00 0.69 O ATOM 608 CB GLN A 66 -1.107 9.386 -5.956 1.00 0.79 C ATOM 609 CG GLN A 66 -0.194 10.581 -5.755 1.00 1.07 C ATOM 610 CD GLN A 66 1.226 10.293 -6.199 1.00 1.20 C ATOM 611 OE1 GLN A 66 1.448 9.597 -7.190 1.00 2.04 O ATOM 612 NE2 GLN A 66 2.198 10.801 -5.462 1.00 1.26 N ATOM 0 H GLN A 66 -0.097 6.972 -6.529 1.00 0.76 H new ATOM 0 HA GLN A 66 0.187 8.356 -4.568 1.00 0.75 H new ATOM 0 HB2 GLN A 66 -1.022 9.041 -6.986 1.00 0.79 H new ATOM 0 HB3 GLN A 66 -2.141 9.698 -5.809 1.00 0.79 H new ATOM 0 HG2 GLN A 66 -0.583 11.432 -6.314 1.00 1.07 H new ATOM 0 HG3 GLN A 66 -0.194 10.864 -4.702 1.00 1.07 H new ATOM 0 HE21 GLN A 66 1.975 11.373 -4.648 1.00 1.26 H new ATOM 0 HE22 GLN A 66 3.172 10.621 -5.707 1.00 1.26 H new ATOM 620 N GLY A 67 -3.093 8.050 -4.243 1.00 0.48 N ATOM 621 CA GLY A 67 -4.126 8.030 -3.228 1.00 0.48 C ATOM 622 C GLY A 67 -3.847 6.973 -2.187 1.00 0.41 C ATOM 623 O GLY A 67 -3.635 7.277 -1.014 1.00 0.55 O ATOM 0 H GLY A 67 -3.421 7.925 -5.201 1.00 0.48 H new ATOM 0 HA2 GLY A 67 -4.189 9.008 -2.750 1.00 0.48 H new ATOM 0 HA3 GLY A 67 -5.093 7.840 -3.693 1.00 0.48 H new ATOM 627 N LEU A 68 -3.811 5.729 -2.619 1.00 0.27 N ATOM 628 CA LEU A 68 -3.533 4.629 -1.721 1.00 0.24 C ATOM 629 C LEU A 68 -2.039 4.524 -1.536 1.00 0.19 C ATOM 630 O LEU A 68 -1.540 4.355 -0.430 1.00 0.19 O ATOM 631 CB LEU A 68 -4.099 3.318 -2.272 1.00 0.27 C ATOM 632 CG LEU A 68 -4.672 2.370 -1.222 1.00 0.33 C ATOM 633 CD1 LEU A 68 -3.785 2.314 0.006 1.00 0.39 C ATOM 634 CD2 LEU A 68 -6.076 2.791 -0.839 1.00 0.42 C ATOM 0 H LEU A 68 -3.971 5.455 -3.588 1.00 0.27 H new ATOM 0 HA LEU A 68 -4.013 4.815 -0.760 1.00 0.24 H new ATOM 0 HB2 LEU A 68 -4.882 3.553 -2.993 1.00 0.27 H new ATOM 0 HB3 LEU A 68 -3.310 2.799 -2.816 1.00 0.27 H new ATOM 0 HG LEU A 68 -4.711 1.371 -1.656 1.00 0.33 H new ATOM 0 HD11 LEU A 68 -4.218 1.631 0.737 1.00 0.39 H new ATOM 0 HD12 LEU A 68 -2.793 1.961 -0.277 1.00 0.39 H new ATOM 0 HD13 LEU A 68 -3.705 3.309 0.443 1.00 0.39 H new ATOM 0 HD21 LEU A 68 -6.470 2.105 -0.089 1.00 0.42 H new ATOM 0 HD22 LEU A 68 -6.054 3.801 -0.430 1.00 0.42 H new ATOM 0 HD23 LEU A 68 -6.715 2.771 -1.721 1.00 0.42 H new ATOM 642 N ALA A 69 -1.327 4.641 -2.637 1.00 0.19 N ATOM 643 CA ALA A 69 0.117 4.576 -2.608 1.00 0.18 C ATOM 644 C ALA A 69 0.659 5.459 -1.504 1.00 0.15 C ATOM 645 O ALA A 69 1.326 4.981 -0.592 1.00 0.20 O ATOM 646 CB ALA A 69 0.716 4.972 -3.947 1.00 0.24 C ATOM 0 H ALA A 69 -1.727 4.782 -3.565 1.00 0.19 H new ATOM 0 HA ALA A 69 0.403 3.543 -2.408 1.00 0.18 H new ATOM 0 HB1 ALA A 69 1.803 4.912 -3.891 1.00 0.24 H new ATOM 0 HB2 ALA A 69 0.355 4.295 -4.722 1.00 0.24 H new ATOM 0 HB3 ALA A 69 0.421 5.993 -4.190 1.00 0.24 H new ATOM 652 N GLU A 70 0.370 6.747 -1.581 1.00 0.18 N ATOM 653 CA GLU A 70 0.836 7.669 -0.562 1.00 0.21 C ATOM 654 C GLU A 70 0.326 7.201 0.788 1.00 0.21 C ATOM 655 O GLU A 70 1.082 7.071 1.747 1.00 0.25 O ATOM 656 CB GLU A 70 0.359 9.092 -0.847 1.00 0.28 C ATOM 657 CG GLU A 70 0.852 9.642 -2.171 1.00 0.39 C ATOM 658 CD GLU A 70 0.913 11.154 -2.189 1.00 0.67 C ATOM 659 OE1 GLU A 70 0.125 11.800 -1.461 1.00 0.81 O ATOM 660 OE2 GLU A 70 1.746 11.710 -2.934 1.00 1.10 O ATOM 0 H GLU A 70 -0.178 7.173 -2.329 1.00 0.18 H new ATOM 0 HA GLU A 70 1.926 7.683 -0.563 1.00 0.21 H new ATOM 0 HB2 GLU A 70 -0.731 9.110 -0.839 1.00 0.28 H new ATOM 0 HB3 GLU A 70 0.695 9.747 -0.043 1.00 0.28 H new ATOM 0 HG2 GLU A 70 1.843 9.240 -2.380 1.00 0.39 H new ATOM 0 HG3 GLU A 70 0.194 9.299 -2.970 1.00 0.39 H new ATOM 667 N LYS A 71 -0.962 6.917 0.839 1.00 0.23 N ATOM 668 CA LYS A 71 -1.588 6.441 2.052 1.00 0.28 C ATOM 669 C LYS A 71 -0.734 5.352 2.682 1.00 0.30 C ATOM 670 O LYS A 71 -0.516 5.324 3.894 1.00 0.41 O ATOM 671 CB LYS A 71 -2.980 5.914 1.716 1.00 0.32 C ATOM 672 CG LYS A 71 -4.052 6.995 1.661 1.00 0.52 C ATOM 673 CD LYS A 71 -3.460 8.376 1.404 1.00 0.42 C ATOM 674 CE LYS A 71 -4.426 9.273 0.647 1.00 0.56 C ATOM 675 NZ LYS A 71 -5.840 8.989 0.993 1.00 1.08 N ATOM 0 H LYS A 71 -1.597 7.010 0.046 1.00 0.23 H new ATOM 0 HA LYS A 71 -1.680 7.256 2.770 1.00 0.28 H new ATOM 0 HB2 LYS A 71 -2.942 5.404 0.753 1.00 0.32 H new ATOM 0 HB3 LYS A 71 -3.266 5.170 2.460 1.00 0.32 H new ATOM 0 HG2 LYS A 71 -4.768 6.756 0.875 1.00 0.52 H new ATOM 0 HG3 LYS A 71 -4.603 7.006 2.601 1.00 0.52 H new ATOM 0 HD2 LYS A 71 -3.200 8.842 2.354 1.00 0.42 H new ATOM 0 HD3 LYS A 71 -2.536 8.275 0.835 1.00 0.42 H new ATOM 0 HE2 LYS A 71 -4.201 10.316 0.870 1.00 0.56 H new ATOM 0 HE3 LYS A 71 -4.281 9.138 -0.425 1.00 0.56 H new ATOM 0 HZ1 LYS A 71 -6.417 9.836 0.818 1.00 1.08 H new ATOM 0 HZ2 LYS A 71 -6.190 8.205 0.407 1.00 1.08 H new ATOM 0 HZ3 LYS A 71 -5.906 8.727 1.997 1.00 1.08 H new ATOM 689 N ILE A 72 -0.247 4.459 1.847 1.00 0.23 N ATOM 690 CA ILE A 72 0.599 3.373 2.310 1.00 0.25 C ATOM 691 C ILE A 72 2.008 3.882 2.559 1.00 0.24 C ATOM 692 O ILE A 72 2.699 3.434 3.473 1.00 0.29 O ATOM 693 CB ILE A 72 0.645 2.242 1.278 1.00 0.25 C ATOM 694 CG1 ILE A 72 -0.769 1.761 0.973 1.00 0.29 C ATOM 695 CG2 ILE A 72 1.513 1.094 1.758 1.00 0.29 C ATOM 696 CD1 ILE A 72 -0.812 0.559 0.064 1.00 0.34 C ATOM 0 H ILE A 72 -0.421 4.461 0.842 1.00 0.23 H new ATOM 0 HA ILE A 72 0.178 2.987 3.239 1.00 0.25 H new ATOM 0 HB ILE A 72 1.092 2.629 0.362 1.00 0.25 H new ATOM 0 HG12 ILE A 72 -1.271 1.517 1.909 1.00 0.29 H new ATOM 0 HG13 ILE A 72 -1.330 2.575 0.513 1.00 0.29 H new ATOM 0 HG21 ILE A 72 1.525 0.307 1.004 1.00 0.29 H new ATOM 0 HG22 ILE A 72 2.529 1.452 1.926 1.00 0.29 H new ATOM 0 HG23 ILE A 72 1.109 0.697 2.689 1.00 0.29 H new ATOM 0 HD11 ILE A 72 -1.849 0.271 -0.110 1.00 0.34 H new ATOM 0 HD12 ILE A 72 -0.339 0.805 -0.887 1.00 0.34 H new ATOM 0 HD13 ILE A 72 -0.279 -0.269 0.531 1.00 0.34 H new ATOM 703 N PHE A 73 2.423 4.828 1.740 1.00 0.22 N ATOM 704 CA PHE A 73 3.739 5.414 1.882 1.00 0.25 C ATOM 705 C PHE A 73 3.852 6.023 3.266 1.00 0.31 C ATOM 706 O PHE A 73 4.911 6.011 3.894 1.00 0.41 O ATOM 707 CB PHE A 73 3.976 6.480 0.811 1.00 0.28 C ATOM 708 CG PHE A 73 5.307 7.165 0.927 1.00 0.34 C ATOM 709 CD1 PHE A 73 5.579 7.999 1.996 1.00 0.54 C ATOM 710 CD2 PHE A 73 6.282 6.981 -0.038 1.00 0.54 C ATOM 711 CE1 PHE A 73 6.801 8.639 2.102 1.00 0.66 C ATOM 712 CE2 PHE A 73 7.505 7.616 0.060 1.00 0.66 C ATOM 713 CZ PHE A 73 7.778 8.417 1.154 1.00 0.64 C ATOM 0 H PHE A 73 1.869 5.206 0.971 1.00 0.22 H new ATOM 0 HA PHE A 73 4.497 4.641 1.754 1.00 0.25 H new ATOM 0 HB2 PHE A 73 3.900 6.017 -0.173 1.00 0.28 H new ATOM 0 HB3 PHE A 73 3.185 7.228 0.874 1.00 0.28 H new ATOM 0 HD1 PHE A 73 4.828 8.153 2.757 1.00 0.54 H new ATOM 0 HD2 PHE A 73 6.084 6.332 -0.879 1.00 0.54 H new ATOM 0 HE1 PHE A 73 6.990 9.311 2.926 1.00 0.66 H new ATOM 0 HE2 PHE A 73 8.246 7.487 -0.715 1.00 0.66 H new ATOM 0 HZ PHE A 73 8.753 8.867 1.266 1.00 0.64 H new ATOM 723 N TRP A 74 2.740 6.552 3.737 1.00 0.34 N ATOM 724 CA TRP A 74 2.680 7.157 5.052 1.00 0.45 C ATOM 725 C TRP A 74 2.622 6.064 6.108 1.00 0.48 C ATOM 726 O TRP A 74 2.811 6.314 7.299 1.00 0.64 O ATOM 727 CB TRP A 74 1.459 8.076 5.170 1.00 0.59 C ATOM 728 CG TRP A 74 1.297 9.010 4.006 1.00 0.71 C ATOM 729 CD1 TRP A 74 0.150 9.259 3.311 1.00 0.90 C ATOM 730 CD2 TRP A 74 2.316 9.817 3.403 1.00 0.88 C ATOM 731 NE1 TRP A 74 0.394 10.159 2.303 1.00 1.04 N ATOM 732 CE2 TRP A 74 1.715 10.517 2.340 1.00 1.04 C ATOM 733 CE3 TRP A 74 3.676 10.013 3.652 1.00 1.09 C ATOM 734 CZ2 TRP A 74 2.425 11.398 1.529 1.00 1.31 C ATOM 735 CZ3 TRP A 74 4.380 10.893 2.847 1.00 1.42 C ATOM 736 CH2 TRP A 74 3.754 11.572 1.797 1.00 1.50 C ATOM 0 H TRP A 74 1.859 6.575 3.223 1.00 0.34 H new ATOM 0 HA TRP A 74 3.574 7.762 5.206 1.00 0.45 H new ATOM 0 HB2 TRP A 74 0.562 7.464 5.262 1.00 0.59 H new ATOM 0 HB3 TRP A 74 1.542 8.661 6.086 1.00 0.59 H new ATOM 0 HD1 TRP A 74 -0.811 8.813 3.523 1.00 0.90 H new ATOM 0 HE1 TRP A 74 -0.296 10.504 1.636 1.00 1.04 H new ATOM 0 HE3 TRP A 74 4.169 9.488 4.457 1.00 1.09 H new ATOM 0 HZ2 TRP A 74 1.944 11.924 0.718 1.00 1.31 H new ATOM 0 HZ3 TRP A 74 5.431 11.058 3.033 1.00 1.42 H new ATOM 0 HH2 TRP A 74 4.333 12.248 1.185 1.00 1.50 H new ATOM 747 N SER A 75 2.356 4.843 5.659 1.00 0.52 N ATOM 748 CA SER A 75 2.262 3.701 6.552 1.00 0.67 C ATOM 749 C SER A 75 3.636 3.299 7.090 1.00 0.76 C ATOM 750 O SER A 75 3.981 3.601 8.233 1.00 1.22 O ATOM 751 CB SER A 75 1.622 2.516 5.825 1.00 0.84 C ATOM 752 OG SER A 75 0.348 2.856 5.295 1.00 1.00 O ATOM 0 H SER A 75 2.201 4.621 4.676 1.00 0.52 H new ATOM 0 HA SER A 75 1.637 3.989 7.398 1.00 0.67 H new ATOM 0 HB2 SER A 75 2.277 2.186 5.018 1.00 0.84 H new ATOM 0 HB3 SER A 75 1.519 1.678 6.514 1.00 0.84 H new ATOM 0 HG SER A 75 0.035 3.689 5.705 1.00 1.00 H new ATOM 758 N LEU A 76 4.421 2.631 6.259 1.00 0.64 N ATOM 759 CA LEU A 76 5.746 2.171 6.669 1.00 0.84 C ATOM 760 C LEU A 76 6.835 3.184 6.365 1.00 1.07 C ATOM 761 O LEU A 76 7.525 3.661 7.263 1.00 1.45 O ATOM 762 CB LEU A 76 6.140 0.856 5.984 1.00 0.92 C ATOM 763 CG LEU A 76 5.247 0.348 4.849 1.00 0.74 C ATOM 764 CD1 LEU A 76 3.854 0.013 5.351 1.00 1.19 C ATOM 765 CD2 LEU A 76 5.201 1.334 3.684 1.00 1.31 C ATOM 0 H LEU A 76 4.168 2.394 5.300 1.00 0.64 H new ATOM 0 HA LEU A 76 5.668 2.026 7.746 1.00 0.84 H new ATOM 0 HB2 LEU A 76 7.149 0.973 5.590 1.00 0.92 H new ATOM 0 HB3 LEU A 76 6.184 0.080 6.748 1.00 0.92 H new ATOM 0 HG LEU A 76 5.691 -0.574 4.473 1.00 0.74 H new ATOM 0 HD11 LEU A 76 3.244 -0.345 4.521 1.00 1.19 H new ATOM 0 HD12 LEU A 76 3.919 -0.762 6.114 1.00 1.19 H new ATOM 0 HD13 LEU A 76 3.397 0.905 5.778 1.00 1.19 H new ATOM 0 HD21 LEU A 76 4.558 0.939 2.898 1.00 1.31 H new ATOM 0 HD22 LEU A 76 4.806 2.289 4.031 1.00 1.31 H new ATOM 0 HD23 LEU A 76 6.207 1.479 3.290 1.00 1.31 H new ATOM 773 N LYS A 77 6.978 3.495 5.095 1.00 1.10 N ATOM 774 CA LYS A 77 8.012 4.392 4.622 1.00 1.55 C ATOM 775 C LYS A 77 8.544 5.295 5.719 1.00 1.37 C ATOM 776 O LYS A 77 9.692 5.162 6.149 1.00 1.74 O ATOM 777 CB LYS A 77 7.485 5.228 3.468 1.00 2.28 C ATOM 778 CG LYS A 77 8.519 5.437 2.390 1.00 2.99 C ATOM 779 CD LYS A 77 8.970 4.118 1.799 1.00 3.04 C ATOM 780 CE LYS A 77 9.896 4.333 0.623 1.00 3.86 C ATOM 781 NZ LYS A 77 10.458 3.058 0.136 1.00 4.42 N ATOM 0 H LYS A 77 6.377 3.131 4.356 1.00 1.10 H new ATOM 0 HA LYS A 77 8.844 3.776 4.282 1.00 1.55 H new ATOM 0 HB2 LYS A 77 6.610 4.739 3.039 1.00 2.28 H new ATOM 0 HB3 LYS A 77 7.156 6.196 3.845 1.00 2.28 H new ATOM 0 HG2 LYS A 77 8.105 6.068 1.603 1.00 2.99 H new ATOM 0 HG3 LYS A 77 9.378 5.965 2.804 1.00 2.99 H new ATOM 0 HD2 LYS A 77 9.479 3.529 2.563 1.00 3.04 H new ATOM 0 HD3 LYS A 77 8.100 3.543 1.480 1.00 3.04 H new ATOM 0 HE2 LYS A 77 9.352 4.824 -0.184 1.00 3.86 H new ATOM 0 HE3 LYS A 77 10.706 5.001 0.914 1.00 3.86 H new ATOM 0 HZ1 LYS A 77 10.580 3.104 -0.896 1.00 4.42 H new ATOM 0 HZ2 LYS A 77 11.380 2.891 0.586 1.00 4.42 H new ATOM 0 HZ3 LYS A 77 9.810 2.280 0.374 1.00 4.42 H new ATOM 795 N HIS A 78 7.714 6.200 6.185 1.00 1.66 N ATOM 796 CA HIS A 78 8.129 7.131 7.215 1.00 2.18 C ATOM 797 C HIS A 78 7.026 7.318 8.236 1.00 2.90 C ATOM 798 O HIS A 78 7.343 7.616 9.406 1.00 3.54 O ATOM 799 CB HIS A 78 8.499 8.479 6.599 1.00 2.51 C ATOM 800 CG HIS A 78 9.585 9.184 7.350 1.00 3.19 C ATOM 801 ND1 HIS A 78 9.389 10.370 8.016 1.00 3.85 N ATOM 802 CD2 HIS A 78 10.882 8.859 7.538 1.00 3.87 C ATOM 803 CE1 HIS A 78 10.521 10.749 8.579 1.00 4.66 C ATOM 804 NE2 HIS A 78 11.442 9.847 8.304 1.00 4.69 N ATOM 805 OXT HIS A 78 5.846 7.157 7.867 1.00 3.32 O ATOM 0 H HIS A 78 6.750 6.313 5.870 1.00 1.66 H new ATOM 0 HA HIS A 78 9.006 6.718 7.714 1.00 2.18 H new ATOM 0 HB2 HIS A 78 8.817 8.326 5.568 1.00 2.51 H new ATOM 0 HB3 HIS A 78 7.614 9.114 6.569 1.00 2.51 H new ATOM 0 HD2 HIS A 78 11.385 7.983 7.156 1.00 3.87 H new ATOM 0 HE1 HIS A 78 10.668 11.645 9.165 1.00 4.66 H new ATOM 0 HE2 HIS A 78 12.414 9.879 8.612 1.00 4.69 H new TER 814 HIS A 78