USER MOD reduce.3.24.130724 H: found=0, std=0, add=556, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 556 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 4 HIS : no HD1:sc= -0.328 K(o=-0.33,f=-1.4) USER MOD Single : A 11 GLN :FLIP amide:sc= -0.249 F(o=-2.1!,f=-0.25) USER MOD Single : A 12 SER OG : rot -20:sc= 0.823 USER MOD Single : A 17 SER OG : rot 160:sc= -2.49! USER MOD Single : A 22 HIS : +bothHN:sc= -0.441! C(o=-0.44!,f=-5.4!) USER MOD Single : A 27 SER OG : rot 180:sc= 0.00498 USER MOD Single : A 29 GLN :FLIP amide:sc= 0 F(o=-0.94,f=0) USER MOD Single : A 33 MET CE :methyl -121:sc= -0.135 (180deg=-4.12!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl 159:sc= -0.177 (180deg=-0.844) USER MOD Single : A 46 GLN :FLIP amide:sc= -0.203 F(o=-3.7!,f=-0.2) USER MOD Single : A 49 LYS NZ :NH3+ 171:sc= 1.01 (180deg=0.602) USER MOD Single : A 57 SER OG : rot 169:sc= -1.02 USER MOD Single : A 63 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 65 MET CE :methyl 168:sc= -0.0651 (180deg=-0.318) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 GLN :FLIP amide:sc= 0 F(o=-2.5!,f=0) USER MOD ----------------------------------------------------------------- ATOM 10 N PRO A 2 11.208 -6.902 -6.696 1.00 0.70 N ATOM 11 CA PRO A 2 9.957 -7.309 -7.349 1.00 0.54 C ATOM 12 C PRO A 2 8.734 -6.550 -6.830 1.00 0.42 C ATOM 13 O PRO A 2 8.645 -6.215 -5.644 1.00 0.41 O ATOM 14 CB PRO A 2 9.840 -8.800 -7.019 1.00 0.73 C ATOM 15 CG PRO A 2 10.705 -9.006 -5.823 1.00 0.95 C ATOM 16 CD PRO A 2 11.818 -8.008 -5.941 1.00 0.85 C ATOM 0 HA PRO A 2 9.983 -7.095 -8.417 1.00 0.54 H new ATOM 0 HB2 PRO A 2 8.807 -9.077 -6.810 1.00 0.73 H new ATOM 0 HB3 PRO A 2 10.172 -9.415 -7.855 1.00 0.73 H new ATOM 0 HG2 PRO A 2 10.141 -8.854 -4.903 1.00 0.95 H new ATOM 0 HG3 PRO A 2 11.095 -10.024 -5.794 1.00 0.95 H new ATOM 0 HD2 PRO A 2 12.169 -7.681 -4.962 1.00 0.85 H new ATOM 0 HD3 PRO A 2 12.678 -8.426 -6.465 1.00 0.85 H new ATOM 24 N GLU A 3 7.796 -6.300 -7.730 1.00 0.42 N ATOM 25 CA GLU A 3 6.595 -5.530 -7.424 1.00 0.34 C ATOM 26 C GLU A 3 5.468 -6.449 -6.949 1.00 0.32 C ATOM 27 O GLU A 3 5.058 -7.363 -7.667 1.00 0.45 O ATOM 28 CB GLU A 3 6.164 -4.763 -8.680 1.00 0.40 C ATOM 29 CG GLU A 3 5.010 -3.798 -8.470 1.00 0.46 C ATOM 30 CD GLU A 3 4.567 -3.147 -9.766 1.00 0.75 C ATOM 31 OE1 GLU A 3 5.128 -2.094 -10.134 1.00 1.13 O ATOM 32 OE2 GLU A 3 3.642 -3.675 -10.418 1.00 1.02 O ATOM 0 H GLU A 3 7.844 -6.625 -8.696 1.00 0.42 H new ATOM 0 HA GLU A 3 6.813 -4.827 -6.620 1.00 0.34 H new ATOM 0 HB2 GLU A 3 7.020 -4.206 -9.061 1.00 0.40 H new ATOM 0 HB3 GLU A 3 5.883 -5.482 -9.450 1.00 0.40 H new ATOM 0 HG2 GLU A 3 4.169 -4.331 -8.027 1.00 0.46 H new ATOM 0 HG3 GLU A 3 5.308 -3.026 -7.761 1.00 0.46 H new ATOM 39 N HIS A 4 4.975 -6.216 -5.736 1.00 0.26 N ATOM 40 CA HIS A 4 3.899 -7.025 -5.182 1.00 0.28 C ATOM 41 C HIS A 4 2.685 -6.144 -4.917 1.00 0.27 C ATOM 42 O HIS A 4 2.806 -5.092 -4.294 1.00 0.36 O ATOM 43 CB HIS A 4 4.334 -7.700 -3.872 1.00 0.33 C ATOM 44 CG HIS A 4 5.729 -8.265 -3.885 1.00 0.40 C ATOM 45 ND1 HIS A 4 6.047 -9.495 -4.419 1.00 0.49 N ATOM 46 CD2 HIS A 4 6.889 -7.760 -3.398 1.00 0.46 C ATOM 47 CE1 HIS A 4 7.336 -9.724 -4.255 1.00 0.55 C ATOM 48 NE2 HIS A 4 7.872 -8.690 -3.639 1.00 0.54 N ATOM 0 H HIS A 4 5.305 -5.473 -5.120 1.00 0.26 H new ATOM 0 HA HIS A 4 3.647 -7.802 -5.904 1.00 0.28 H new ATOM 0 HB2 HIS A 4 4.259 -6.973 -3.063 1.00 0.33 H new ATOM 0 HB3 HIS A 4 3.634 -8.504 -3.644 1.00 0.33 H new ATOM 0 HD2 HIS A 4 7.017 -6.804 -2.911 1.00 0.46 H new ATOM 0 HE1 HIS A 4 7.864 -10.611 -4.573 1.00 0.55 H new ATOM 0 HE2 HIS A 4 8.855 -8.595 -3.383 1.00 0.54 H new ATOM 57 N ARG A 5 1.528 -6.539 -5.432 1.00 0.30 N ATOM 58 CA ARG A 5 0.289 -5.811 -5.166 1.00 0.33 C ATOM 59 C ARG A 5 -0.262 -6.124 -3.788 1.00 0.23 C ATOM 60 O ARG A 5 -0.063 -7.219 -3.258 1.00 0.32 O ATOM 61 CB ARG A 5 -0.779 -6.111 -6.216 1.00 0.49 C ATOM 62 CG ARG A 5 -0.599 -5.312 -7.487 1.00 0.85 C ATOM 63 CD ARG A 5 -1.798 -5.418 -8.409 1.00 0.80 C ATOM 64 NE ARG A 5 -1.742 -4.401 -9.458 1.00 1.37 N ATOM 65 CZ ARG A 5 -2.807 -3.935 -10.113 1.00 1.81 C ATOM 66 NH1 ARG A 5 -4.003 -4.498 -9.944 1.00 2.17 N ATOM 67 NH2 ARG A 5 -2.661 -2.926 -10.965 1.00 2.51 N ATOM 0 H ARG A 5 1.419 -7.355 -6.034 1.00 0.30 H new ATOM 0 HA ARG A 5 0.541 -4.752 -5.212 1.00 0.33 H new ATOM 0 HB2 ARG A 5 -0.757 -7.174 -6.456 1.00 0.49 H new ATOM 0 HB3 ARG A 5 -1.763 -5.899 -5.797 1.00 0.49 H new ATOM 0 HG2 ARG A 5 -0.429 -4.265 -7.234 1.00 0.85 H new ATOM 0 HG3 ARG A 5 0.291 -5.662 -8.010 1.00 0.85 H new ATOM 0 HD2 ARG A 5 -1.828 -6.410 -8.860 1.00 0.80 H new ATOM 0 HD3 ARG A 5 -2.716 -5.302 -7.833 1.00 0.80 H new ATOM 0 HE ARG A 5 -0.828 -4.022 -9.706 1.00 1.37 H new ATOM 0 HH11 ARG A 5 -4.109 -5.290 -9.311 1.00 2.17 H new ATOM 0 HH12 ARG A 5 -4.813 -4.136 -10.448 1.00 2.17 H new ATOM 0 HH21 ARG A 5 -1.740 -2.514 -11.114 1.00 2.51 H new ATOM 0 HH22 ARG A 5 -3.470 -2.564 -11.470 1.00 2.51 H new ATOM 81 N ALA A 6 -0.957 -5.153 -3.217 1.00 0.18 N ATOM 82 CA ALA A 6 -1.585 -5.322 -1.921 1.00 0.24 C ATOM 83 C ALA A 6 -2.717 -4.323 -1.733 1.00 0.21 C ATOM 84 O ALA A 6 -2.690 -3.225 -2.288 1.00 0.23 O ATOM 85 CB ALA A 6 -0.563 -5.161 -0.810 1.00 0.41 C ATOM 0 H ALA A 6 -1.100 -4.234 -3.636 1.00 0.18 H new ATOM 0 HA ALA A 6 -2.000 -6.329 -1.877 1.00 0.24 H new ATOM 0 HB1 ALA A 6 -1.052 -5.291 0.156 1.00 0.41 H new ATOM 0 HB2 ALA A 6 0.220 -5.911 -0.924 1.00 0.41 H new ATOM 0 HB3 ALA A 6 -0.122 -4.165 -0.862 1.00 0.41 H new ATOM 91 N VAL A 7 -3.717 -4.712 -0.963 1.00 0.19 N ATOM 92 CA VAL A 7 -4.812 -3.816 -0.627 1.00 0.16 C ATOM 93 C VAL A 7 -4.828 -3.536 0.869 1.00 0.16 C ATOM 94 O VAL A 7 -4.391 -4.365 1.673 1.00 0.20 O ATOM 95 CB VAL A 7 -6.183 -4.385 -1.058 1.00 0.19 C ATOM 96 CG1 VAL A 7 -6.265 -4.476 -2.573 1.00 0.20 C ATOM 97 CG2 VAL A 7 -6.439 -5.747 -0.425 1.00 0.24 C ATOM 0 H VAL A 7 -3.795 -5.644 -0.557 1.00 0.19 H new ATOM 0 HA VAL A 7 -4.645 -2.889 -1.175 1.00 0.16 H new ATOM 0 HB VAL A 7 -6.957 -3.703 -0.706 1.00 0.19 H new ATOM 0 HG11 VAL A 7 -7.236 -4.878 -2.861 1.00 0.20 H new ATOM 0 HG12 VAL A 7 -6.141 -3.483 -3.004 1.00 0.20 H new ATOM 0 HG13 VAL A 7 -5.476 -5.132 -2.941 1.00 0.20 H new ATOM 0 HG21 VAL A 7 -7.411 -6.121 -0.747 1.00 0.24 H new ATOM 0 HG22 VAL A 7 -5.661 -6.444 -0.735 1.00 0.24 H new ATOM 0 HG23 VAL A 7 -6.429 -5.651 0.661 1.00 0.24 H new ATOM 107 N GLY A 8 -5.310 -2.362 1.238 1.00 0.19 N ATOM 108 CA GLY A 8 -5.375 -2.008 2.636 1.00 0.23 C ATOM 109 C GLY A 8 -6.071 -0.686 2.863 1.00 0.20 C ATOM 110 O GLY A 8 -6.579 -0.069 1.922 1.00 0.28 O ATOM 0 H GLY A 8 -5.657 -1.650 0.596 1.00 0.19 H new ATOM 0 HA2 GLY A 8 -5.901 -2.791 3.182 1.00 0.23 H new ATOM 0 HA3 GLY A 8 -4.365 -1.959 3.043 1.00 0.23 H new ATOM 114 N ARG A 9 -6.089 -0.250 4.111 1.00 0.19 N ATOM 115 CA ARG A 9 -6.737 0.992 4.485 1.00 0.19 C ATOM 116 C ARG A 9 -5.689 1.962 4.989 1.00 0.19 C ATOM 117 O ARG A 9 -4.851 1.605 5.819 1.00 0.24 O ATOM 118 CB ARG A 9 -7.794 0.751 5.564 1.00 0.25 C ATOM 119 CG ARG A 9 -8.640 1.977 5.858 1.00 0.49 C ATOM 120 CD ARG A 9 -9.539 1.762 7.059 1.00 0.63 C ATOM 121 NE ARG A 9 -8.768 1.545 8.279 1.00 1.52 N ATOM 122 CZ ARG A 9 -8.674 2.431 9.270 1.00 2.08 C ATOM 123 NH1 ARG A 9 -9.354 3.568 9.216 1.00 2.10 N ATOM 124 NH2 ARG A 9 -7.920 2.166 10.328 1.00 3.19 N ATOM 0 H ARG A 9 -5.656 -0.746 4.890 1.00 0.19 H new ATOM 0 HA ARG A 9 -7.238 1.410 3.612 1.00 0.19 H new ATOM 0 HB2 ARG A 9 -8.445 -0.065 5.250 1.00 0.25 H new ATOM 0 HB3 ARG A 9 -7.301 0.430 6.481 1.00 0.25 H new ATOM 0 HG2 ARG A 9 -7.990 2.833 6.039 1.00 0.49 H new ATOM 0 HG3 ARG A 9 -9.248 2.217 4.986 1.00 0.49 H new ATOM 0 HD2 ARG A 9 -10.188 2.629 7.188 1.00 0.63 H new ATOM 0 HD3 ARG A 9 -10.186 0.903 6.880 1.00 0.63 H new ATOM 0 HE ARG A 9 -8.270 0.660 8.379 1.00 1.52 H new ATOM 0 HH11 ARG A 9 -9.952 3.767 8.414 1.00 2.10 H new ATOM 0 HH12 ARG A 9 -9.279 4.244 9.977 1.00 2.10 H new ATOM 0 HH21 ARG A 9 -7.411 1.284 10.384 1.00 3.19 H new ATOM 0 HH22 ARG A 9 -7.848 2.845 11.086 1.00 3.19 H new ATOM 138 N ILE A 10 -5.722 3.173 4.472 1.00 0.17 N ATOM 139 CA ILE A 10 -4.724 4.170 4.829 1.00 0.18 C ATOM 140 C ILE A 10 -4.813 4.524 6.303 1.00 0.19 C ATOM 141 O ILE A 10 -5.881 4.873 6.807 1.00 0.22 O ATOM 142 CB ILE A 10 -4.867 5.456 3.999 1.00 0.19 C ATOM 143 CG1 ILE A 10 -4.803 5.130 2.510 1.00 0.20 C ATOM 144 CG2 ILE A 10 -3.776 6.449 4.375 1.00 0.21 C ATOM 145 CD1 ILE A 10 -3.536 4.417 2.103 1.00 0.23 C ATOM 0 H ILE A 10 -6.425 3.493 3.806 1.00 0.17 H new ATOM 0 HA ILE A 10 -3.753 3.724 4.614 1.00 0.18 H new ATOM 0 HB ILE A 10 -5.835 5.908 4.214 1.00 0.19 H new ATOM 0 HG12 ILE A 10 -5.660 4.511 2.245 1.00 0.20 H new ATOM 0 HG13 ILE A 10 -4.889 6.055 1.940 1.00 0.20 H new ATOM 0 HG21 ILE A 10 -3.888 7.355 3.780 1.00 0.21 H new ATOM 0 HG22 ILE A 10 -3.859 6.697 5.433 1.00 0.21 H new ATOM 0 HG23 ILE A 10 -2.799 6.007 4.181 1.00 0.21 H new ATOM 0 HD11 ILE A 10 -3.559 4.217 1.032 1.00 0.23 H new ATOM 0 HD12 ILE A 10 -2.675 5.043 2.337 1.00 0.23 H new ATOM 0 HD13 ILE A 10 -3.458 3.475 2.646 1.00 0.23 H new ATOM 157 N GLN A 11 -3.685 4.425 6.986 1.00 0.21 N ATOM 158 CA GLN A 11 -3.623 4.734 8.400 1.00 0.26 C ATOM 159 C GLN A 11 -3.316 6.216 8.586 1.00 0.26 C ATOM 160 O GLN A 11 -4.041 6.922 9.287 1.00 0.32 O ATOM 161 CB GLN A 11 -2.553 3.871 9.072 1.00 0.34 C ATOM 162 CG GLN A 11 -2.672 3.803 10.583 1.00 0.62 C ATOM 163 CD GLN A 11 -3.906 3.046 11.045 1.00 0.60 C ATOM 164 OE1 GLN A 11 -4.308 2.044 10.281 1.00 1.13 O flip ATOM 165 NE2 GLN A 11 -4.479 3.348 12.090 1.00 0.52 N flip ATOM 0 H GLN A 11 -2.797 4.131 6.579 1.00 0.21 H new ATOM 0 HA GLN A 11 -4.584 4.516 8.865 1.00 0.26 H new ATOM 0 HB2 GLN A 11 -2.610 2.860 8.668 1.00 0.34 H new ATOM 0 HB3 GLN A 11 -1.570 4.263 8.813 1.00 0.34 H new ATOM 0 HG2 GLN A 11 -1.783 3.322 10.991 1.00 0.62 H new ATOM 0 HG3 GLN A 11 -2.701 4.815 10.986 1.00 0.62 H new ATOM 0 HE21 GLN A 11 -4.138 4.128 12.652 1.00 0.52 H new ATOM 0 HE22 GLN A 11 -5.296 2.818 12.395 1.00 0.52 H new ATOM 174 N SER A 12 -2.245 6.680 7.948 1.00 0.24 N ATOM 175 CA SER A 12 -1.869 8.092 7.984 1.00 0.26 C ATOM 176 C SER A 12 -0.930 8.420 6.825 1.00 0.24 C ATOM 177 O SER A 12 -0.143 7.572 6.406 1.00 0.31 O ATOM 178 CB SER A 12 -1.180 8.447 9.305 1.00 0.33 C ATOM 179 OG SER A 12 -1.987 8.114 10.423 1.00 0.75 O ATOM 0 H SER A 12 -1.618 6.095 7.396 1.00 0.24 H new ATOM 0 HA SER A 12 -2.783 8.680 7.895 1.00 0.26 H new ATOM 0 HB2 SER A 12 -0.229 7.919 9.373 1.00 0.33 H new ATOM 0 HB3 SER A 12 -0.955 9.513 9.323 1.00 0.33 H new ATOM 0 HG SER A 12 -2.920 8.021 10.137 1.00 0.75 H new ATOM 185 N ILE A 13 -1.017 9.647 6.320 1.00 0.28 N ATOM 186 CA ILE A 13 -0.148 10.102 5.238 1.00 0.30 C ATOM 187 C ILE A 13 1.036 10.885 5.792 1.00 0.36 C ATOM 188 O ILE A 13 0.873 11.783 6.622 1.00 0.44 O ATOM 189 CB ILE A 13 -0.908 10.991 4.230 1.00 0.41 C ATOM 190 CG1 ILE A 13 -2.054 10.210 3.599 1.00 0.47 C ATOM 191 CG2 ILE A 13 0.032 11.514 3.147 1.00 0.49 C ATOM 192 CD1 ILE A 13 -2.915 11.043 2.677 1.00 0.77 C ATOM 0 H ILE A 13 -1.684 10.348 6.644 1.00 0.28 H new ATOM 0 HA ILE A 13 0.207 9.211 4.721 1.00 0.30 H new ATOM 0 HB ILE A 13 -1.316 11.846 4.770 1.00 0.41 H new ATOM 0 HG12 ILE A 13 -1.645 9.368 3.040 1.00 0.47 H new ATOM 0 HG13 ILE A 13 -2.679 9.794 4.390 1.00 0.47 H new ATOM 0 HG21 ILE A 13 -0.528 12.137 2.450 1.00 0.49 H new ATOM 0 HG22 ILE A 13 0.824 12.105 3.607 1.00 0.49 H new ATOM 0 HG23 ILE A 13 0.472 10.674 2.610 1.00 0.49 H new ATOM 0 HD11 ILE A 13 -3.711 10.423 2.263 1.00 0.77 H new ATOM 0 HD12 ILE A 13 -3.353 11.870 3.236 1.00 0.77 H new ATOM 0 HD13 ILE A 13 -2.303 11.437 1.866 1.00 0.77 H new ATOM 204 N GLY A 14 2.220 10.535 5.323 1.00 0.44 N ATOM 205 CA GLY A 14 3.427 11.230 5.719 1.00 0.60 C ATOM 206 C GLY A 14 3.814 12.290 4.715 1.00 0.77 C ATOM 207 O GLY A 14 2.954 12.870 4.050 1.00 1.06 O ATOM 0 H GLY A 14 2.370 9.770 4.665 1.00 0.44 H new ATOM 0 HA2 GLY A 14 3.278 11.690 6.696 1.00 0.60 H new ATOM 0 HA3 GLY A 14 4.242 10.514 5.825 1.00 0.60 H new ATOM 211 N GLU A 15 5.104 12.542 4.598 1.00 0.88 N ATOM 212 CA GLU A 15 5.611 13.539 3.671 1.00 1.05 C ATOM 213 C GLU A 15 6.285 12.854 2.488 1.00 0.84 C ATOM 214 O GLU A 15 6.134 13.270 1.340 1.00 1.00 O ATOM 215 CB GLU A 15 6.593 14.493 4.381 1.00 1.34 C ATOM 216 CG GLU A 15 7.907 13.854 4.835 1.00 1.90 C ATOM 217 CD GLU A 15 7.727 12.760 5.871 1.00 2.12 C ATOM 218 OE1 GLU A 15 7.464 11.601 5.479 1.00 2.50 O ATOM 219 OE2 GLU A 15 7.847 13.047 7.078 1.00 2.51 O ATOM 0 H GLU A 15 5.826 12.066 5.138 1.00 0.88 H new ATOM 0 HA GLU A 15 4.774 14.132 3.302 1.00 1.05 H new ATOM 0 HB2 GLU A 15 6.823 15.319 3.708 1.00 1.34 H new ATOM 0 HB3 GLU A 15 6.095 14.920 5.252 1.00 1.34 H new ATOM 0 HG2 GLU A 15 8.418 13.439 3.966 1.00 1.90 H new ATOM 0 HG3 GLU A 15 8.555 14.629 5.246 1.00 1.90 H new ATOM 226 N ARG A 16 7.002 11.779 2.783 1.00 0.60 N ATOM 227 CA ARG A 16 7.701 11.004 1.763 1.00 0.53 C ATOM 228 C ARG A 16 7.221 9.573 1.776 1.00 0.38 C ATOM 229 O ARG A 16 7.667 8.745 0.986 1.00 0.41 O ATOM 230 CB ARG A 16 9.197 10.997 2.030 1.00 0.67 C ATOM 231 CG ARG A 16 9.854 12.352 1.951 1.00 0.91 C ATOM 232 CD ARG A 16 11.297 12.246 2.382 1.00 1.39 C ATOM 233 NE ARG A 16 12.043 13.478 2.136 1.00 2.20 N ATOM 234 CZ ARG A 16 13.315 13.657 2.480 1.00 2.95 C ATOM 235 NH1 ARG A 16 13.960 12.714 3.151 1.00 3.02 N ATOM 236 NH2 ARG A 16 13.937 14.784 2.156 1.00 3.93 N ATOM 0 H ARG A 16 7.117 11.419 3.731 1.00 0.60 H new ATOM 0 HA ARG A 16 7.496 11.465 0.797 1.00 0.53 H new ATOM 0 HB2 ARG A 16 9.374 10.579 3.021 1.00 0.67 H new ATOM 0 HB3 ARG A 16 9.678 10.332 1.313 1.00 0.67 H new ATOM 0 HG2 ARG A 16 9.796 12.736 0.932 1.00 0.91 H new ATOM 0 HG3 ARG A 16 9.325 13.060 2.589 1.00 0.91 H new ATOM 0 HD2 ARG A 16 11.339 12.005 3.444 1.00 1.39 H new ATOM 0 HD3 ARG A 16 11.773 11.423 1.849 1.00 1.39 H new ATOM 0 HE ARG A 16 11.559 14.247 1.673 1.00 2.20 H new ATOM 0 HH11 ARG A 16 13.481 11.850 3.404 1.00 3.02 H new ATOM 0 HH12 ARG A 16 14.936 12.852 3.414 1.00 3.02 H new ATOM 0 HH21 ARG A 16 13.439 15.512 1.644 1.00 3.93 H new ATOM 0 HH22 ARG A 16 14.913 14.922 2.420 1.00 3.93 H new ATOM 250 N SER A 17 6.338 9.285 2.697 1.00 0.33 N ATOM 251 CA SER A 17 5.864 7.941 2.896 1.00 0.37 C ATOM 252 C SER A 17 4.494 8.017 3.537 1.00 0.39 C ATOM 253 O SER A 17 3.973 9.110 3.745 1.00 0.54 O ATOM 254 CB SER A 17 6.852 7.185 3.790 1.00 0.47 C ATOM 255 OG SER A 17 6.752 5.789 3.629 1.00 0.94 O ATOM 0 H SER A 17 5.929 9.974 3.328 1.00 0.33 H new ATOM 0 HA SER A 17 5.788 7.406 1.949 1.00 0.37 H new ATOM 0 HB2 SER A 17 7.868 7.504 3.558 1.00 0.47 H new ATOM 0 HB3 SER A 17 6.667 7.443 4.833 1.00 0.47 H new ATOM 0 HG SER A 17 7.575 5.363 3.948 1.00 0.94 H new ATOM 261 N LEU A 18 3.914 6.877 3.839 1.00 0.35 N ATOM 262 CA LEU A 18 2.630 6.833 4.531 1.00 0.35 C ATOM 263 C LEU A 18 2.363 5.444 5.071 1.00 0.26 C ATOM 264 O LEU A 18 2.752 4.448 4.467 1.00 0.30 O ATOM 265 CB LEU A 18 1.476 7.283 3.626 1.00 0.46 C ATOM 266 CG LEU A 18 1.499 6.757 2.200 1.00 0.45 C ATOM 267 CD1 LEU A 18 0.162 6.135 1.834 1.00 1.03 C ATOM 268 CD2 LEU A 18 1.839 7.887 1.242 1.00 0.78 C ATOM 0 H LEU A 18 4.306 5.962 3.619 1.00 0.35 H new ATOM 0 HA LEU A 18 2.687 7.533 5.365 1.00 0.35 H new ATOM 0 HB2 LEU A 18 0.538 6.977 4.089 1.00 0.46 H new ATOM 0 HB3 LEU A 18 1.473 8.372 3.590 1.00 0.46 H new ATOM 0 HG LEU A 18 2.263 5.983 2.124 1.00 0.45 H new ATOM 0 HD11 LEU A 18 0.201 5.765 0.809 1.00 1.03 H new ATOM 0 HD12 LEU A 18 -0.052 5.307 2.511 1.00 1.03 H new ATOM 0 HD13 LEU A 18 -0.624 6.885 1.919 1.00 1.03 H new ATOM 0 HD21 LEU A 18 1.855 7.506 0.221 1.00 0.78 H new ATOM 0 HD22 LEU A 18 1.088 8.673 1.325 1.00 0.78 H new ATOM 0 HD23 LEU A 18 2.819 8.294 1.492 1.00 0.78 H new ATOM 280 N ILE A 19 1.702 5.388 6.213 1.00 0.20 N ATOM 281 CA ILE A 19 1.442 4.127 6.877 1.00 0.19 C ATOM 282 C ILE A 19 0.082 3.596 6.456 1.00 0.17 C ATOM 283 O ILE A 19 -0.923 4.307 6.523 1.00 0.19 O ATOM 284 CB ILE A 19 1.490 4.279 8.411 1.00 0.22 C ATOM 285 CG1 ILE A 19 2.709 5.110 8.820 1.00 0.28 C ATOM 286 CG2 ILE A 19 1.541 2.908 9.070 1.00 0.28 C ATOM 287 CD1 ILE A 19 2.812 5.353 10.310 1.00 0.56 C ATOM 0 H ILE A 19 1.335 6.205 6.700 1.00 0.20 H new ATOM 0 HA ILE A 19 2.220 3.423 6.582 1.00 0.19 H new ATOM 0 HB ILE A 19 0.589 4.794 8.743 1.00 0.22 H new ATOM 0 HG12 ILE A 19 3.613 4.603 8.481 1.00 0.28 H new ATOM 0 HG13 ILE A 19 2.671 6.071 8.307 1.00 0.28 H new ATOM 0 HG21 ILE A 19 1.575 3.026 10.153 1.00 0.28 H new ATOM 0 HG22 ILE A 19 0.653 2.339 8.794 1.00 0.28 H new ATOM 0 HG23 ILE A 19 2.432 2.376 8.735 1.00 0.28 H new ATOM 0 HD11 ILE A 19 3.700 5.948 10.521 1.00 0.56 H new ATOM 0 HD12 ILE A 19 1.927 5.888 10.653 1.00 0.56 H new ATOM 0 HD13 ILE A 19 2.883 4.398 10.830 1.00 0.56 H new ATOM 299 N ILE A 20 0.059 2.357 6.005 1.00 0.15 N ATOM 300 CA ILE A 20 -1.153 1.742 5.500 1.00 0.15 C ATOM 301 C ILE A 20 -1.412 0.417 6.210 1.00 0.15 C ATOM 302 O ILE A 20 -0.565 -0.483 6.197 1.00 0.16 O ATOM 303 CB ILE A 20 -1.051 1.472 3.981 1.00 0.17 C ATOM 304 CG1 ILE A 20 -0.535 2.714 3.239 1.00 0.20 C ATOM 305 CG2 ILE A 20 -2.402 1.036 3.425 1.00 0.20 C ATOM 306 CD1 ILE A 20 -0.360 2.501 1.749 1.00 0.21 C ATOM 0 H ILE A 20 0.878 1.749 5.978 1.00 0.15 H new ATOM 0 HA ILE A 20 -1.973 2.435 5.689 1.00 0.15 H new ATOM 0 HB ILE A 20 -0.337 0.664 3.825 1.00 0.17 H new ATOM 0 HG12 ILE A 20 -1.230 3.538 3.401 1.00 0.20 H new ATOM 0 HG13 ILE A 20 0.421 3.013 3.670 1.00 0.20 H new ATOM 0 HG21 ILE A 20 -2.312 0.850 2.355 1.00 0.20 H new ATOM 0 HG22 ILE A 20 -2.724 0.123 3.926 1.00 0.20 H new ATOM 0 HG23 ILE A 20 -3.137 1.823 3.596 1.00 0.20 H new ATOM 0 HD11 ILE A 20 0.007 3.419 1.291 1.00 0.21 H new ATOM 0 HD12 ILE A 20 0.357 1.698 1.578 1.00 0.21 H new ATOM 0 HD13 ILE A 20 -1.318 2.232 1.305 1.00 0.21 H new ATOM 318 N ALA A 21 -2.569 0.304 6.849 1.00 0.17 N ATOM 319 CA ALA A 21 -3.004 -0.965 7.409 1.00 0.18 C ATOM 320 C ALA A 21 -3.422 -1.900 6.285 1.00 0.17 C ATOM 321 O ALA A 21 -4.555 -1.850 5.810 1.00 0.20 O ATOM 322 CB ALA A 21 -4.154 -0.767 8.385 1.00 0.22 C ATOM 0 H ALA A 21 -3.221 1.075 6.991 1.00 0.17 H new ATOM 0 HA ALA A 21 -2.172 -1.406 7.958 1.00 0.18 H new ATOM 0 HB1 ALA A 21 -4.459 -1.733 8.788 1.00 0.22 H new ATOM 0 HB2 ALA A 21 -3.832 -0.119 9.200 1.00 0.22 H new ATOM 0 HB3 ALA A 21 -4.996 -0.308 7.867 1.00 0.22 H new ATOM 328 N HIS A 22 -2.492 -2.725 5.836 1.00 0.17 N ATOM 329 CA HIS A 22 -2.743 -3.607 4.707 1.00 0.19 C ATOM 330 C HIS A 22 -3.201 -4.979 5.175 1.00 0.21 C ATOM 331 O HIS A 22 -2.839 -5.431 6.264 1.00 0.21 O ATOM 332 CB HIS A 22 -1.491 -3.749 3.827 1.00 0.22 C ATOM 333 CG HIS A 22 -0.289 -4.297 4.546 1.00 0.21 C ATOM 334 ND1 HIS A 22 -0.164 -5.624 4.904 1.00 0.24 N ATOM 335 CD2 HIS A 22 0.847 -3.688 4.975 1.00 0.24 C ATOM 336 CE1 HIS A 22 0.990 -5.806 5.520 1.00 0.27 C ATOM 337 NE2 HIS A 22 1.621 -4.649 5.575 1.00 0.27 N ATOM 0 H HIS A 22 -1.557 -2.803 6.235 1.00 0.17 H new ATOM 0 HA HIS A 22 -3.539 -3.156 4.114 1.00 0.19 H new ATOM 0 HB2 HIS A 22 -1.725 -4.401 2.985 1.00 0.22 H new ATOM 0 HB3 HIS A 22 -1.239 -2.772 3.414 1.00 0.22 H new ATOM 0 HD1 HIS A 22 -0.855 -6.351 4.721 1.00 0.24 H new ATOM 0 HD2 HIS A 22 1.095 -2.643 4.864 1.00 0.24 H new ATOM 0 HE1 HIS A 22 1.355 -6.744 5.912 1.00 0.27 H new ATOM 0 HE2 HIS A 22 2.537 -4.494 5.996 1.00 0.27 H new ATOM 346 N GLU A 23 -3.979 -5.634 4.327 1.00 0.26 N ATOM 347 CA GLU A 23 -4.446 -6.993 4.579 1.00 0.31 C ATOM 348 C GLU A 23 -3.308 -8.000 4.454 1.00 0.33 C ATOM 349 O GLU A 23 -2.125 -7.634 4.464 1.00 0.32 O ATOM 350 CB GLU A 23 -5.540 -7.360 3.581 1.00 0.42 C ATOM 351 CG GLU A 23 -6.838 -6.595 3.783 1.00 1.27 C ATOM 352 CD GLU A 23 -7.707 -7.180 4.880 1.00 2.11 C ATOM 353 OE1 GLU A 23 -7.146 -7.685 5.879 1.00 3.05 O ATOM 354 OE2 GLU A 23 -8.948 -7.120 4.768 1.00 2.23 O ATOM 0 H GLU A 23 -4.306 -5.241 3.444 1.00 0.26 H new ATOM 0 HA GLU A 23 -4.837 -7.027 5.596 1.00 0.31 H new ATOM 0 HB2 GLU A 23 -5.174 -7.175 2.571 1.00 0.42 H new ATOM 0 HB3 GLU A 23 -5.744 -8.428 3.656 1.00 0.42 H new ATOM 0 HG2 GLU A 23 -6.608 -5.557 4.024 1.00 1.27 H new ATOM 0 HG3 GLU A 23 -7.398 -6.588 2.848 1.00 1.27 H new ATOM 361 N ALA A 24 -3.678 -9.267 4.347 1.00 0.41 N ATOM 362 CA ALA A 24 -2.712 -10.327 4.144 1.00 0.49 C ATOM 363 C ALA A 24 -2.129 -10.250 2.744 1.00 0.67 C ATOM 364 O ALA A 24 -2.841 -10.370 1.745 1.00 1.50 O ATOM 365 CB ALA A 24 -3.341 -11.688 4.383 1.00 0.56 C ATOM 0 H ALA A 24 -4.646 -9.584 4.398 1.00 0.41 H new ATOM 0 HA ALA A 24 -1.906 -10.195 4.866 1.00 0.49 H new ATOM 0 HB1 ALA A 24 -2.595 -12.467 4.224 1.00 0.56 H new ATOM 0 HB2 ALA A 24 -3.711 -11.743 5.407 1.00 0.56 H new ATOM 0 HB3 ALA A 24 -4.170 -11.833 3.690 1.00 0.56 H new ATOM 371 N ILE A 25 -0.841 -10.008 2.693 1.00 0.48 N ATOM 372 CA ILE A 25 -0.103 -9.957 1.446 1.00 0.48 C ATOM 373 C ILE A 25 0.638 -11.270 1.219 1.00 0.58 C ATOM 374 O ILE A 25 1.703 -11.491 1.796 1.00 0.63 O ATOM 375 CB ILE A 25 0.921 -8.809 1.456 1.00 0.41 C ATOM 376 CG1 ILE A 25 0.238 -7.484 1.784 1.00 0.35 C ATOM 377 CG2 ILE A 25 1.636 -8.724 0.113 1.00 0.47 C ATOM 378 CD1 ILE A 25 1.198 -6.324 1.900 1.00 0.58 C ATOM 0 H ILE A 25 -0.268 -9.839 3.520 1.00 0.48 H new ATOM 0 HA ILE A 25 -0.821 -9.789 0.644 1.00 0.48 H new ATOM 0 HB ILE A 25 1.661 -9.013 2.230 1.00 0.41 H new ATOM 0 HG12 ILE A 25 -0.496 -7.262 1.010 1.00 0.35 H new ATOM 0 HG13 ILE A 25 -0.308 -7.588 2.721 1.00 0.35 H new ATOM 0 HG21 ILE A 25 2.357 -7.907 0.136 1.00 0.47 H new ATOM 0 HG22 ILE A 25 2.156 -9.662 -0.082 1.00 0.47 H new ATOM 0 HG23 ILE A 25 0.907 -8.542 -0.677 1.00 0.47 H new ATOM 0 HD11 ILE A 25 0.644 -5.415 2.134 1.00 0.58 H new ATOM 0 HD12 ILE A 25 1.918 -6.525 2.694 1.00 0.58 H new ATOM 0 HD13 ILE A 25 1.727 -6.193 0.956 1.00 0.58 H new ATOM 390 N PRO A 26 0.094 -12.159 0.381 1.00 0.66 N ATOM 391 CA PRO A 26 0.694 -13.469 0.116 1.00 0.77 C ATOM 392 C PRO A 26 1.955 -13.370 -0.736 1.00 0.80 C ATOM 393 O PRO A 26 2.693 -14.342 -0.886 1.00 0.96 O ATOM 394 CB PRO A 26 -0.401 -14.231 -0.646 1.00 0.87 C ATOM 395 CG PRO A 26 -1.632 -13.390 -0.544 1.00 0.97 C ATOM 396 CD PRO A 26 -1.154 -11.978 -0.370 1.00 0.70 C ATOM 0 HA PRO A 26 1.006 -13.958 1.039 1.00 0.77 H new ATOM 0 HB2 PRO A 26 -0.118 -14.384 -1.687 1.00 0.87 H new ATOM 0 HB3 PRO A 26 -0.565 -15.217 -0.212 1.00 0.87 H new ATOM 0 HG2 PRO A 26 -2.246 -13.487 -1.439 1.00 0.97 H new ATOM 0 HG3 PRO A 26 -2.248 -13.700 0.300 1.00 0.97 H new ATOM 0 HD2 PRO A 26 -0.984 -11.485 -1.327 1.00 0.70 H new ATOM 0 HD3 PRO A 26 -1.874 -11.370 0.178 1.00 0.70 H new ATOM 404 N SER A 27 2.191 -12.193 -1.297 1.00 0.72 N ATOM 405 CA SER A 27 3.351 -11.966 -2.141 1.00 0.74 C ATOM 406 C SER A 27 4.615 -11.821 -1.300 1.00 0.73 C ATOM 407 O SER A 27 5.689 -12.274 -1.686 1.00 0.80 O ATOM 408 CB SER A 27 3.128 -10.706 -2.971 1.00 0.73 C ATOM 409 OG SER A 27 1.774 -10.600 -3.367 1.00 1.10 O ATOM 0 H SER A 27 1.590 -11.377 -1.181 1.00 0.72 H new ATOM 0 HA SER A 27 3.481 -12.824 -2.801 1.00 0.74 H new ATOM 0 HB2 SER A 27 3.412 -9.828 -2.391 1.00 0.73 H new ATOM 0 HB3 SER A 27 3.769 -10.727 -3.852 1.00 0.73 H new ATOM 0 HG SER A 27 1.651 -9.785 -3.897 1.00 1.10 H new ATOM 415 N ALA A 28 4.476 -11.188 -0.143 1.00 0.69 N ATOM 416 CA ALA A 28 5.614 -10.949 0.730 1.00 0.74 C ATOM 417 C ALA A 28 5.426 -11.648 2.068 1.00 0.79 C ATOM 418 O ALA A 28 6.232 -11.485 2.985 1.00 0.89 O ATOM 419 CB ALA A 28 5.816 -9.456 0.934 1.00 0.72 C ATOM 0 H ALA A 28 3.588 -10.832 0.211 1.00 0.69 H new ATOM 0 HA ALA A 28 6.504 -11.361 0.254 1.00 0.74 H new ATOM 0 HB1 ALA A 28 6.671 -9.291 1.589 1.00 0.72 H new ATOM 0 HB2 ALA A 28 5.999 -8.979 -0.029 1.00 0.72 H new ATOM 0 HB3 ALA A 28 4.923 -9.027 1.388 1.00 0.72 H new ATOM 425 N GLN A 29 4.354 -12.438 2.159 1.00 0.77 N ATOM 426 CA GLN A 29 4.014 -13.173 3.379 1.00 0.82 C ATOM 427 C GLN A 29 3.718 -12.221 4.535 1.00 0.81 C ATOM 428 O GLN A 29 3.881 -12.572 5.703 1.00 0.96 O ATOM 429 CB GLN A 29 5.124 -14.162 3.761 1.00 0.99 C ATOM 430 CG GLN A 29 4.957 -15.547 3.141 1.00 1.21 C ATOM 431 CD GLN A 29 5.062 -15.556 1.623 1.00 1.37 C ATOM 432 OE1 GLN A 29 5.919 -14.712 1.071 1.00 2.21 O flip ATOM 433 NE2 GLN A 29 4.399 -16.343 0.954 1.00 1.29 N flip ATOM 0 H GLN A 29 3.699 -12.586 1.391 1.00 0.77 H new ATOM 0 HA GLN A 29 3.109 -13.745 3.173 1.00 0.82 H new ATOM 0 HB2 GLN A 29 6.086 -13.751 3.454 1.00 0.99 H new ATOM 0 HB3 GLN A 29 5.152 -14.261 4.846 1.00 0.99 H new ATOM 0 HG2 GLN A 29 5.715 -16.213 3.552 1.00 1.21 H new ATOM 0 HG3 GLN A 29 3.987 -15.950 3.431 1.00 1.21 H new ATOM 0 HE21 GLN A 29 3.748 -16.980 1.413 1.00 1.29 H new ATOM 0 HE22 GLN A 29 4.499 -16.360 -0.061 1.00 1.29 H new ATOM 442 N TRP A 30 3.239 -11.030 4.202 1.00 0.70 N ATOM 443 CA TRP A 30 2.883 -10.049 5.217 1.00 0.73 C ATOM 444 C TRP A 30 1.465 -10.314 5.693 1.00 0.73 C ATOM 445 O TRP A 30 0.500 -10.054 4.974 1.00 1.02 O ATOM 446 CB TRP A 30 2.998 -8.619 4.670 1.00 0.70 C ATOM 447 CG TRP A 30 4.409 -8.157 4.441 1.00 0.74 C ATOM 448 CD1 TRP A 30 5.552 -8.882 4.609 1.00 0.95 C ATOM 449 CD2 TRP A 30 4.822 -6.855 4.008 1.00 0.65 C ATOM 450 NE1 TRP A 30 6.647 -8.113 4.302 1.00 0.94 N ATOM 451 CE2 TRP A 30 6.227 -6.866 3.934 1.00 0.75 C ATOM 452 CE3 TRP A 30 4.143 -5.682 3.676 1.00 0.64 C ATOM 453 CZ2 TRP A 30 6.960 -5.752 3.536 1.00 0.74 C ATOM 454 CZ3 TRP A 30 4.872 -4.577 3.285 1.00 0.72 C ATOM 455 CH2 TRP A 30 6.269 -4.618 3.220 1.00 0.72 C ATOM 0 H TRP A 30 3.089 -10.721 3.242 1.00 0.70 H new ATOM 0 HA TRP A 30 3.576 -10.143 6.053 1.00 0.73 H new ATOM 0 HB2 TRP A 30 2.451 -8.557 3.730 1.00 0.70 H new ATOM 0 HB3 TRP A 30 2.513 -7.936 5.367 1.00 0.70 H new ATOM 0 HD1 TRP A 30 5.590 -9.911 4.936 1.00 0.95 H new ATOM 0 HE1 TRP A 30 7.618 -8.423 4.342 1.00 0.94 H new ATOM 0 HE3 TRP A 30 3.065 -5.639 3.724 1.00 0.64 H new ATOM 0 HZ2 TRP A 30 8.038 -5.784 3.479 1.00 0.74 H new ATOM 0 HZ3 TRP A 30 4.355 -3.665 3.025 1.00 0.72 H new ATOM 0 HH2 TRP A 30 6.811 -3.735 2.914 1.00 0.72 H new ATOM 466 N GLY A 31 1.342 -10.797 6.913 1.00 0.62 N ATOM 467 CA GLY A 31 0.061 -11.255 7.405 1.00 0.71 C ATOM 468 C GLY A 31 -0.732 -10.167 8.092 1.00 0.78 C ATOM 469 O GLY A 31 -0.900 -10.201 9.308 1.00 1.67 O ATOM 0 H GLY A 31 2.110 -10.882 7.578 1.00 0.62 H new ATOM 0 HA2 GLY A 31 -0.521 -11.651 6.573 1.00 0.71 H new ATOM 0 HA3 GLY A 31 0.219 -12.077 8.103 1.00 0.71 H new ATOM 473 N ALA A 32 -1.202 -9.205 7.297 1.00 0.52 N ATOM 474 CA ALA A 32 -2.088 -8.134 7.762 1.00 0.41 C ATOM 475 C ALA A 32 -1.511 -7.353 8.942 1.00 0.42 C ATOM 476 O ALA A 32 -1.562 -7.797 10.088 1.00 0.57 O ATOM 477 CB ALA A 32 -3.462 -8.687 8.112 1.00 0.44 C ATOM 0 H ALA A 32 -0.977 -9.146 6.304 1.00 0.52 H new ATOM 0 HA ALA A 32 -2.184 -7.430 6.935 1.00 0.41 H new ATOM 0 HB1 ALA A 32 -4.104 -7.876 8.455 1.00 0.44 H new ATOM 0 HB2 ALA A 32 -3.903 -9.151 7.230 1.00 0.44 H new ATOM 0 HB3 ALA A 32 -3.364 -9.431 8.902 1.00 0.44 H new ATOM 483 N MET A 33 -0.985 -6.173 8.653 1.00 0.33 N ATOM 484 CA MET A 33 -0.401 -5.324 9.679 1.00 0.32 C ATOM 485 C MET A 33 -0.174 -3.925 9.141 1.00 0.27 C ATOM 486 O MET A 33 0.038 -3.737 7.941 1.00 0.26 O ATOM 487 CB MET A 33 0.906 -5.925 10.216 1.00 0.39 C ATOM 488 CG MET A 33 1.912 -6.301 9.142 1.00 0.49 C ATOM 489 SD MET A 33 3.318 -7.205 9.820 1.00 0.56 S ATOM 490 CE MET A 33 4.253 -7.560 8.334 1.00 0.84 C ATOM 0 H MET A 33 -0.951 -5.780 7.712 1.00 0.33 H new ATOM 0 HA MET A 33 -1.103 -5.263 10.511 1.00 0.32 H new ATOM 0 HB2 MET A 33 1.369 -5.209 10.895 1.00 0.39 H new ATOM 0 HB3 MET A 33 0.669 -6.813 10.802 1.00 0.39 H new ATOM 0 HG2 MET A 33 1.421 -6.910 8.383 1.00 0.49 H new ATOM 0 HG3 MET A 33 2.267 -5.398 8.646 1.00 0.49 H new ATOM 0 HE1 MET A 33 4.368 -8.638 8.226 1.00 0.84 H new ATOM 0 HE2 MET A 33 3.724 -7.163 7.468 1.00 0.84 H new ATOM 0 HE3 MET A 33 5.236 -7.095 8.403 1.00 0.84 H new ATOM 500 N THR A 34 -0.248 -2.952 10.028 1.00 0.28 N ATOM 501 CA THR A 34 -0.114 -1.559 9.653 1.00 0.27 C ATOM 502 C THR A 34 1.352 -1.196 9.440 1.00 0.25 C ATOM 503 O THR A 34 2.128 -1.106 10.392 1.00 0.31 O ATOM 504 CB THR A 34 -0.732 -0.655 10.736 1.00 0.35 C ATOM 505 OG1 THR A 34 -2.063 -1.101 11.024 1.00 0.75 O ATOM 506 CG2 THR A 34 -0.778 0.791 10.284 1.00 0.46 C ATOM 0 H THR A 34 -0.402 -3.104 11.025 1.00 0.28 H new ATOM 0 HA THR A 34 -0.647 -1.403 8.715 1.00 0.27 H new ATOM 0 HB THR A 34 -0.110 -0.717 11.629 1.00 0.35 H new ATOM 0 HG1 THR A 34 -2.458 -0.528 11.714 1.00 0.75 H new ATOM 0 HG21 THR A 34 -1.219 1.404 11.070 1.00 0.46 H new ATOM 0 HG22 THR A 34 0.234 1.140 10.077 1.00 0.46 H new ATOM 0 HG23 THR A 34 -1.382 0.871 9.380 1.00 0.46 H new ATOM 514 N MET A 35 1.731 -1.013 8.185 1.00 0.21 N ATOM 515 CA MET A 35 3.110 -0.687 7.843 1.00 0.24 C ATOM 516 C MET A 35 3.185 0.522 6.942 1.00 0.21 C ATOM 517 O MET A 35 2.204 0.903 6.314 1.00 0.29 O ATOM 518 CB MET A 35 3.792 -1.857 7.155 1.00 0.31 C ATOM 519 CG MET A 35 4.111 -2.999 8.088 1.00 1.05 C ATOM 520 SD MET A 35 4.827 -4.400 7.219 1.00 1.60 S ATOM 521 CE MET A 35 6.346 -3.648 6.642 1.00 1.45 C ATOM 0 H MET A 35 1.103 -1.084 7.384 1.00 0.21 H new ATOM 0 HA MET A 35 3.623 -0.465 8.779 1.00 0.24 H new ATOM 0 HB2 MET A 35 3.150 -2.222 6.353 1.00 0.31 H new ATOM 0 HB3 MET A 35 4.715 -1.508 6.691 1.00 0.31 H new ATOM 0 HG2 MET A 35 4.804 -2.656 8.856 1.00 1.05 H new ATOM 0 HG3 MET A 35 3.201 -3.315 8.598 1.00 1.05 H new ATOM 0 HE1 MET A 35 7.075 -4.427 6.416 1.00 1.45 H new ATOM 0 HE2 MET A 35 6.145 -3.067 5.742 1.00 1.45 H new ATOM 0 HE3 MET A 35 6.744 -2.992 7.416 1.00 1.45 H new ATOM 531 N GLU A 36 4.367 1.096 6.870 1.00 0.24 N ATOM 532 CA GLU A 36 4.590 2.301 6.088 1.00 0.26 C ATOM 533 C GLU A 36 5.150 1.949 4.707 1.00 0.25 C ATOM 534 O GLU A 36 5.880 0.968 4.558 1.00 0.34 O ATOM 535 CB GLU A 36 5.547 3.230 6.834 1.00 0.35 C ATOM 536 CG GLU A 36 5.611 4.631 6.255 1.00 0.46 C ATOM 537 CD GLU A 36 6.552 5.537 7.014 1.00 0.63 C ATOM 538 OE1 GLU A 36 6.159 6.053 8.078 1.00 0.89 O ATOM 539 OE2 GLU A 36 7.687 5.753 6.538 1.00 1.00 O ATOM 0 H GLU A 36 5.198 0.746 7.347 1.00 0.24 H new ATOM 0 HA GLU A 36 3.638 2.813 5.947 1.00 0.26 H new ATOM 0 HB2 GLU A 36 5.240 3.291 7.878 1.00 0.35 H new ATOM 0 HB3 GLU A 36 6.546 2.795 6.821 1.00 0.35 H new ATOM 0 HG2 GLU A 36 5.929 4.575 5.214 1.00 0.46 H new ATOM 0 HG3 GLU A 36 4.612 5.067 6.260 1.00 0.46 H new ATOM 546 N PHE A 37 4.801 2.750 3.707 1.00 0.21 N ATOM 547 CA PHE A 37 5.222 2.505 2.330 1.00 0.20 C ATOM 548 C PHE A 37 5.789 3.777 1.713 1.00 0.23 C ATOM 549 O PHE A 37 5.070 4.765 1.534 1.00 0.37 O ATOM 550 CB PHE A 37 4.048 2.001 1.486 1.00 0.24 C ATOM 551 CG PHE A 37 3.548 0.644 1.890 1.00 0.21 C ATOM 552 CD1 PHE A 37 4.082 -0.505 1.328 1.00 0.28 C ATOM 553 CD2 PHE A 37 2.543 0.517 2.835 1.00 0.26 C ATOM 554 CE1 PHE A 37 3.625 -1.753 1.701 1.00 0.31 C ATOM 555 CE2 PHE A 37 2.080 -0.728 3.211 1.00 0.25 C ATOM 556 CZ PHE A 37 2.626 -1.869 2.635 1.00 0.25 C ATOM 0 H PHE A 37 4.223 3.582 3.825 1.00 0.21 H new ATOM 0 HA PHE A 37 5.998 1.739 2.345 1.00 0.20 H new ATOM 0 HB2 PHE A 37 3.228 2.716 1.558 1.00 0.24 H new ATOM 0 HB3 PHE A 37 4.352 1.969 0.440 1.00 0.24 H new ATOM 0 HD1 PHE A 37 4.865 -0.423 0.589 1.00 0.28 H new ATOM 0 HD2 PHE A 37 2.117 1.402 3.283 1.00 0.26 H new ATOM 0 HE1 PHE A 37 4.054 -2.639 1.257 1.00 0.31 H new ATOM 0 HE2 PHE A 37 1.297 -0.815 3.950 1.00 0.25 H new ATOM 0 HZ PHE A 37 2.265 -2.845 2.922 1.00 0.25 H new ATOM 566 N ALA A 38 7.081 3.744 1.407 1.00 0.19 N ATOM 567 CA ALA A 38 7.784 4.895 0.852 1.00 0.21 C ATOM 568 C ALA A 38 7.183 5.323 -0.479 1.00 0.24 C ATOM 569 O ALA A 38 6.954 4.495 -1.356 1.00 0.34 O ATOM 570 CB ALA A 38 9.262 4.578 0.681 1.00 0.28 C ATOM 0 H ALA A 38 7.670 2.921 1.536 1.00 0.19 H new ATOM 0 HA ALA A 38 7.675 5.723 1.553 1.00 0.21 H new ATOM 0 HB1 ALA A 38 9.775 5.446 0.266 1.00 0.28 H new ATOM 0 HB2 ALA A 38 9.695 4.330 1.650 1.00 0.28 H new ATOM 0 HB3 ALA A 38 9.377 3.731 0.005 1.00 0.28 H new ATOM 576 N ALA A 39 6.942 6.616 -0.621 1.00 0.26 N ATOM 577 CA ALA A 39 6.310 7.155 -1.814 1.00 0.35 C ATOM 578 C ALA A 39 7.231 7.072 -3.021 1.00 0.42 C ATOM 579 O ALA A 39 8.451 7.198 -2.892 1.00 0.56 O ATOM 580 CB ALA A 39 5.902 8.599 -1.582 1.00 0.60 C ATOM 0 H ALA A 39 7.177 7.317 0.082 1.00 0.26 H new ATOM 0 HA ALA A 39 5.425 6.552 -2.020 1.00 0.35 H new ATOM 0 HB1 ALA A 39 5.430 8.993 -2.482 1.00 0.60 H new ATOM 0 HB2 ALA A 39 5.198 8.649 -0.751 1.00 0.60 H new ATOM 0 HB3 ALA A 39 6.785 9.193 -1.346 1.00 0.60 H new ATOM 586 N PRO A 40 6.656 6.849 -4.211 1.00 0.60 N ATOM 587 CA PRO A 40 7.407 6.888 -5.461 1.00 0.90 C ATOM 588 C PRO A 40 7.954 8.290 -5.728 1.00 0.96 C ATOM 589 O PRO A 40 7.368 9.282 -5.287 1.00 0.80 O ATOM 590 CB PRO A 40 6.373 6.500 -6.526 1.00 1.10 C ATOM 591 CG PRO A 40 5.049 6.773 -5.897 1.00 1.00 C ATOM 592 CD PRO A 40 5.235 6.535 -4.427 1.00 0.71 C ATOM 0 HA PRO A 40 8.272 6.224 -5.449 1.00 0.90 H new ATOM 0 HB2 PRO A 40 6.506 7.085 -7.436 1.00 1.10 H new ATOM 0 HB3 PRO A 40 6.468 5.451 -6.805 1.00 1.10 H new ATOM 0 HG2 PRO A 40 4.729 7.797 -6.089 1.00 1.00 H new ATOM 0 HG3 PRO A 40 4.280 6.117 -6.305 1.00 1.00 H new ATOM 0 HD2 PRO A 40 4.586 7.176 -3.830 1.00 0.71 H new ATOM 0 HD3 PRO A 40 5.004 5.505 -4.154 1.00 0.71 H new ATOM 600 N PRO A 41 9.073 8.393 -6.465 1.00 1.32 N ATOM 601 CA PRO A 41 9.731 9.678 -6.757 1.00 1.56 C ATOM 602 C PRO A 41 8.823 10.656 -7.505 1.00 1.53 C ATOM 603 O PRO A 41 9.119 11.848 -7.594 1.00 1.74 O ATOM 604 CB PRO A 41 10.930 9.283 -7.633 1.00 1.94 C ATOM 605 CG PRO A 41 10.612 7.918 -8.139 1.00 2.05 C ATOM 606 CD PRO A 41 9.792 7.262 -7.067 1.00 1.62 C ATOM 0 HA PRO A 41 10.008 10.200 -5.841 1.00 1.56 H new ATOM 0 HB2 PRO A 41 11.065 9.986 -8.455 1.00 1.94 H new ATOM 0 HB3 PRO A 41 11.855 9.284 -7.057 1.00 1.94 H new ATOM 0 HG2 PRO A 41 10.060 7.968 -9.077 1.00 2.05 H new ATOM 0 HG3 PRO A 41 11.523 7.352 -8.335 1.00 2.05 H new ATOM 0 HD2 PRO A 41 9.107 6.521 -7.479 1.00 1.62 H new ATOM 0 HD3 PRO A 41 10.418 6.747 -6.338 1.00 1.62 H new ATOM 614 N ALA A 42 7.718 10.145 -8.036 1.00 1.33 N ATOM 615 CA ALA A 42 6.750 10.970 -8.746 1.00 1.29 C ATOM 616 C ALA A 42 5.922 11.806 -7.774 1.00 1.14 C ATOM 617 O ALA A 42 5.473 12.902 -8.112 1.00 1.25 O ATOM 618 CB ALA A 42 5.842 10.098 -9.601 1.00 1.28 C ATOM 0 H ALA A 42 7.470 9.157 -7.987 1.00 1.33 H new ATOM 0 HA ALA A 42 7.298 11.653 -9.395 1.00 1.29 H new ATOM 0 HB1 ALA A 42 5.123 10.727 -10.126 1.00 1.28 H new ATOM 0 HB2 ALA A 42 6.442 9.549 -10.326 1.00 1.28 H new ATOM 0 HB3 ALA A 42 5.309 9.393 -8.963 1.00 1.28 H new ATOM 624 N GLY A 43 5.726 11.288 -6.566 1.00 0.93 N ATOM 625 CA GLY A 43 4.946 11.991 -5.573 1.00 0.86 C ATOM 626 C GLY A 43 3.627 11.304 -5.294 1.00 0.66 C ATOM 627 O GLY A 43 3.321 10.270 -5.888 1.00 0.67 O ATOM 0 H GLY A 43 6.097 10.389 -6.259 1.00 0.93 H new ATOM 0 HA2 GLY A 43 5.519 12.065 -4.648 1.00 0.86 H new ATOM 0 HA3 GLY A 43 4.759 13.009 -5.914 1.00 0.86 H new ATOM 631 N LEU A 44 2.851 11.878 -4.393 1.00 0.62 N ATOM 632 CA LEU A 44 1.566 11.304 -4.002 1.00 0.50 C ATOM 633 C LEU A 44 0.405 12.091 -4.594 1.00 0.54 C ATOM 634 O LEU A 44 0.458 13.319 -4.691 1.00 0.61 O ATOM 635 CB LEU A 44 1.395 11.271 -2.473 1.00 0.59 C ATOM 636 CG LEU A 44 2.401 10.426 -1.686 1.00 0.63 C ATOM 637 CD1 LEU A 44 2.574 9.057 -2.326 1.00 0.97 C ATOM 638 CD2 LEU A 44 3.734 11.150 -1.559 1.00 0.87 C ATOM 0 H LEU A 44 3.086 12.747 -3.913 1.00 0.62 H new ATOM 0 HA LEU A 44 1.559 10.285 -4.389 1.00 0.50 H new ATOM 0 HB2 LEU A 44 1.447 12.295 -2.103 1.00 0.59 H new ATOM 0 HB3 LEU A 44 0.394 10.902 -2.251 1.00 0.59 H new ATOM 0 HG LEU A 44 2.008 10.276 -0.680 1.00 0.63 H new ATOM 0 HD11 LEU A 44 3.293 8.474 -1.750 1.00 0.97 H new ATOM 0 HD12 LEU A 44 1.615 8.538 -2.341 1.00 0.97 H new ATOM 0 HD13 LEU A 44 2.938 9.176 -3.347 1.00 0.97 H new ATOM 0 HD21 LEU A 44 4.432 10.531 -0.996 1.00 0.87 H new ATOM 0 HD22 LEU A 44 4.139 11.343 -2.552 1.00 0.87 H new ATOM 0 HD23 LEU A 44 3.586 12.096 -1.037 1.00 0.87 H new ATOM 650 N PRO A 45 -0.653 11.384 -5.004 1.00 0.54 N ATOM 651 CA PRO A 45 -1.915 11.992 -5.402 1.00 0.61 C ATOM 652 C PRO A 45 -2.834 12.204 -4.203 1.00 0.56 C ATOM 653 O PRO A 45 -2.430 12.022 -3.052 1.00 0.51 O ATOM 654 CB PRO A 45 -2.504 10.945 -6.346 1.00 0.69 C ATOM 655 CG PRO A 45 -2.013 9.640 -5.815 1.00 0.64 C ATOM 656 CD PRO A 45 -0.693 9.916 -5.131 1.00 0.54 C ATOM 0 HA PRO A 45 -1.791 12.977 -5.853 1.00 0.61 H new ATOM 0 HB2 PRO A 45 -3.593 10.986 -6.353 1.00 0.69 H new ATOM 0 HB3 PRO A 45 -2.173 11.105 -7.372 1.00 0.69 H new ATOM 0 HG2 PRO A 45 -2.730 9.213 -5.114 1.00 0.64 H new ATOM 0 HG3 PRO A 45 -1.887 8.917 -6.621 1.00 0.64 H new ATOM 0 HD2 PRO A 45 -0.640 9.430 -4.157 1.00 0.54 H new ATOM 0 HD3 PRO A 45 0.146 9.544 -5.719 1.00 0.54 H new ATOM 664 N GLN A 46 -4.063 12.600 -4.476 1.00 0.62 N ATOM 665 CA GLN A 46 -5.066 12.740 -3.439 1.00 0.61 C ATOM 666 C GLN A 46 -6.137 11.668 -3.604 1.00 0.57 C ATOM 667 O GLN A 46 -6.420 11.227 -4.722 1.00 0.64 O ATOM 668 CB GLN A 46 -5.697 14.139 -3.464 1.00 0.79 C ATOM 669 CG GLN A 46 -6.452 14.482 -4.742 1.00 1.44 C ATOM 670 CD GLN A 46 -5.547 14.741 -5.932 1.00 1.70 C ATOM 671 OE1 GLN A 46 -5.319 13.722 -6.745 1.00 2.12 O flip ATOM 672 NE2 GLN A 46 -5.081 15.860 -6.136 1.00 1.82 N flip ATOM 0 H GLN A 46 -4.391 12.832 -5.414 1.00 0.62 H new ATOM 0 HA GLN A 46 -4.580 12.612 -2.472 1.00 0.61 H new ATOM 0 HB2 GLN A 46 -6.382 14.227 -2.621 1.00 0.79 H new ATOM 0 HB3 GLN A 46 -4.910 14.879 -3.315 1.00 0.79 H new ATOM 0 HG2 GLN A 46 -7.131 13.664 -4.984 1.00 1.44 H new ATOM 0 HG3 GLN A 46 -7.067 15.364 -4.565 1.00 1.44 H new ATOM 0 HE21 GLN A 46 -5.279 16.621 -5.486 1.00 1.82 H new ATOM 0 HE22 GLN A 46 -4.496 16.027 -6.955 1.00 1.82 H new ATOM 681 N GLY A 47 -6.712 11.244 -2.492 1.00 0.57 N ATOM 682 CA GLY A 47 -7.710 10.194 -2.516 1.00 0.60 C ATOM 683 C GLY A 47 -7.226 8.956 -1.797 1.00 0.55 C ATOM 684 O GLY A 47 -7.838 7.891 -1.882 1.00 0.63 O ATOM 0 H GLY A 47 -6.504 11.611 -1.563 1.00 0.57 H new ATOM 0 HA2 GLY A 47 -8.628 10.552 -2.050 1.00 0.60 H new ATOM 0 HA3 GLY A 47 -7.953 9.945 -3.549 1.00 0.60 H new ATOM 688 N LEU A 48 -6.113 9.107 -1.093 1.00 0.47 N ATOM 689 CA LEU A 48 -5.494 8.018 -0.361 1.00 0.49 C ATOM 690 C LEU A 48 -5.204 8.442 1.076 1.00 0.38 C ATOM 691 O LEU A 48 -4.120 8.198 1.604 1.00 0.47 O ATOM 692 CB LEU A 48 -4.206 7.595 -1.074 1.00 0.64 C ATOM 693 CG LEU A 48 -3.378 8.723 -1.722 1.00 0.64 C ATOM 694 CD1 LEU A 48 -2.894 9.737 -0.700 1.00 0.59 C ATOM 695 CD2 LEU A 48 -2.195 8.134 -2.461 1.00 1.06 C ATOM 0 H LEU A 48 -5.614 9.993 -1.015 1.00 0.47 H new ATOM 0 HA LEU A 48 -6.176 7.169 -0.329 1.00 0.49 H new ATOM 0 HB2 LEU A 48 -3.572 7.076 -0.355 1.00 0.64 H new ATOM 0 HB3 LEU A 48 -4.466 6.874 -1.849 1.00 0.64 H new ATOM 0 HG LEU A 48 -4.029 9.247 -2.422 1.00 0.64 H new ATOM 0 HD11 LEU A 48 -2.316 10.512 -1.202 1.00 0.59 H new ATOM 0 HD12 LEU A 48 -3.752 10.189 -0.202 1.00 0.59 H new ATOM 0 HD13 LEU A 48 -2.267 9.238 0.039 1.00 0.59 H new ATOM 0 HD21 LEU A 48 -1.614 8.936 -2.916 1.00 1.06 H new ATOM 0 HD22 LEU A 48 -1.566 7.583 -1.761 1.00 1.06 H new ATOM 0 HD23 LEU A 48 -2.551 7.458 -3.238 1.00 1.06 H new ATOM 707 N LYS A 49 -6.193 9.033 1.719 1.00 0.32 N ATOM 708 CA LYS A 49 -5.978 9.652 3.016 1.00 0.34 C ATOM 709 C LYS A 49 -6.344 8.692 4.135 1.00 0.29 C ATOM 710 O LYS A 49 -6.906 7.628 3.888 1.00 0.27 O ATOM 711 CB LYS A 49 -6.818 10.925 3.143 1.00 0.48 C ATOM 712 CG LYS A 49 -8.263 10.664 3.536 1.00 1.15 C ATOM 713 CD LYS A 49 -9.105 11.919 3.448 1.00 1.58 C ATOM 714 CE LYS A 49 -9.285 12.360 2.004 1.00 2.11 C ATOM 715 NZ LYS A 49 -9.933 11.305 1.178 1.00 3.00 N ATOM 0 H LYS A 49 -7.149 9.098 1.368 1.00 0.32 H new ATOM 0 HA LYS A 49 -4.921 9.907 3.098 1.00 0.34 H new ATOM 0 HB2 LYS A 49 -6.361 11.579 3.885 1.00 0.48 H new ATOM 0 HB3 LYS A 49 -6.799 11.459 2.193 1.00 0.48 H new ATOM 0 HG2 LYS A 49 -8.684 9.898 2.885 1.00 1.15 H new ATOM 0 HG3 LYS A 49 -8.298 10.273 4.553 1.00 1.15 H new ATOM 0 HD2 LYS A 49 -10.080 11.738 3.900 1.00 1.58 H new ATOM 0 HD3 LYS A 49 -8.632 12.718 4.019 1.00 1.58 H new ATOM 0 HE2 LYS A 49 -9.889 13.267 1.974 1.00 2.11 H new ATOM 0 HE3 LYS A 49 -8.314 12.610 1.577 1.00 2.11 H new ATOM 0 HZ1 LYS A 49 -10.176 11.695 0.245 1.00 3.00 H new ATOM 0 HZ2 LYS A 49 -9.278 10.506 1.059 1.00 3.00 H new ATOM 0 HZ3 LYS A 49 -10.798 10.976 1.652 1.00 3.00 H new ATOM 729 N ALA A 50 -6.010 9.076 5.360 1.00 0.31 N ATOM 730 CA ALA A 50 -6.351 8.294 6.535 1.00 0.30 C ATOM 731 C ALA A 50 -7.833 7.948 6.551 1.00 0.29 C ATOM 732 O ALA A 50 -8.688 8.826 6.682 1.00 0.35 O ATOM 733 CB ALA A 50 -5.980 9.068 7.785 1.00 0.37 C ATOM 0 H ALA A 50 -5.498 9.934 5.564 1.00 0.31 H new ATOM 0 HA ALA A 50 -5.789 7.360 6.506 1.00 0.30 H new ATOM 0 HB1 ALA A 50 -6.236 8.480 8.666 1.00 0.37 H new ATOM 0 HB2 ALA A 50 -4.909 9.271 7.783 1.00 0.37 H new ATOM 0 HB3 ALA A 50 -6.528 10.010 7.805 1.00 0.37 H new ATOM 739 N GLY A 51 -8.130 6.668 6.405 1.00 0.27 N ATOM 740 CA GLY A 51 -9.504 6.229 6.388 1.00 0.30 C ATOM 741 C GLY A 51 -9.971 5.837 5.002 1.00 0.29 C ATOM 742 O GLY A 51 -11.111 5.398 4.829 1.00 0.38 O ATOM 0 H GLY A 51 -7.440 5.924 6.298 1.00 0.27 H new ATOM 0 HA2 GLY A 51 -9.619 5.379 7.060 1.00 0.30 H new ATOM 0 HA3 GLY A 51 -10.141 7.026 6.771 1.00 0.30 H new ATOM 746 N ASP A 52 -9.108 6.004 4.011 1.00 0.24 N ATOM 747 CA ASP A 52 -9.424 5.569 2.659 1.00 0.25 C ATOM 748 C ASP A 52 -9.000 4.137 2.453 1.00 0.24 C ATOM 749 O ASP A 52 -8.077 3.647 3.107 1.00 0.28 O ATOM 750 CB ASP A 52 -8.735 6.423 1.594 1.00 0.28 C ATOM 751 CG ASP A 52 -9.529 7.663 1.224 1.00 0.38 C ATOM 752 OD1 ASP A 52 -10.712 7.517 0.843 1.00 0.53 O ATOM 753 OD2 ASP A 52 -8.972 8.785 1.276 1.00 0.48 O ATOM 0 H ASP A 52 -8.189 6.435 4.116 1.00 0.24 H new ATOM 0 HA ASP A 52 -10.503 5.674 2.550 1.00 0.25 H new ATOM 0 HB2 ASP A 52 -7.752 6.723 1.956 1.00 0.28 H new ATOM 0 HB3 ASP A 52 -8.575 5.820 0.700 1.00 0.28 H new ATOM 758 N ARG A 53 -9.669 3.470 1.544 1.00 0.27 N ATOM 759 CA ARG A 53 -9.265 2.152 1.140 1.00 0.31 C ATOM 760 C ARG A 53 -8.633 2.245 -0.238 1.00 0.31 C ATOM 761 O ARG A 53 -9.255 2.725 -1.178 1.00 0.50 O ATOM 762 CB ARG A 53 -10.454 1.204 1.112 1.00 0.45 C ATOM 763 CG ARG A 53 -10.029 -0.245 1.166 1.00 0.75 C ATOM 764 CD ARG A 53 -9.648 -0.666 2.574 1.00 1.03 C ATOM 765 NE ARG A 53 -10.787 -0.665 3.492 1.00 1.87 N ATOM 766 CZ ARG A 53 -11.157 -1.728 4.204 1.00 2.33 C ATOM 767 NH1 ARG A 53 -10.529 -2.887 4.033 1.00 2.43 N ATOM 768 NH2 ARG A 53 -12.166 -1.642 5.065 1.00 3.26 N ATOM 0 H ARG A 53 -10.500 3.824 1.070 1.00 0.27 H new ATOM 0 HA ARG A 53 -8.545 1.757 1.857 1.00 0.31 H new ATOM 0 HB2 ARG A 53 -11.109 1.421 1.956 1.00 0.45 H new ATOM 0 HB3 ARG A 53 -11.034 1.377 0.205 1.00 0.45 H new ATOM 0 HG2 ARG A 53 -10.841 -0.876 0.805 1.00 0.75 H new ATOM 0 HG3 ARG A 53 -9.182 -0.401 0.498 1.00 0.75 H new ATOM 0 HD2 ARG A 53 -9.211 -1.664 2.545 1.00 1.03 H new ATOM 0 HD3 ARG A 53 -8.880 0.007 2.954 1.00 1.03 H new ATOM 0 HE ARG A 53 -11.326 0.195 3.592 1.00 1.87 H new ATOM 0 HH11 ARG A 53 -9.767 -2.960 3.359 1.00 2.43 H new ATOM 0 HH12 ARG A 53 -10.809 -3.704 4.576 1.00 2.43 H new ATOM 0 HH21 ARG A 53 -12.662 -0.758 5.183 1.00 3.26 H new ATOM 0 HH22 ARG A 53 -12.445 -2.460 5.607 1.00 3.26 H new ATOM 782 N VAL A 54 -7.393 1.820 -0.358 1.00 0.19 N ATOM 783 CA VAL A 54 -6.691 1.926 -1.623 1.00 0.19 C ATOM 784 C VAL A 54 -6.138 0.579 -2.060 1.00 0.15 C ATOM 785 O VAL A 54 -5.864 -0.295 -1.234 1.00 0.19 O ATOM 786 CB VAL A 54 -5.546 2.955 -1.540 1.00 0.23 C ATOM 787 CG1 VAL A 54 -6.104 4.364 -1.413 1.00 0.30 C ATOM 788 CG2 VAL A 54 -4.635 2.631 -0.370 1.00 0.25 C ATOM 0 H VAL A 54 -6.852 1.400 0.398 1.00 0.19 H new ATOM 0 HA VAL A 54 -7.414 2.265 -2.365 1.00 0.19 H new ATOM 0 HB VAL A 54 -4.961 2.903 -2.459 1.00 0.23 H new ATOM 0 HG11 VAL A 54 -5.282 5.077 -1.356 1.00 0.30 H new ATOM 0 HG12 VAL A 54 -6.721 4.591 -2.282 1.00 0.30 H new ATOM 0 HG13 VAL A 54 -6.710 4.435 -0.510 1.00 0.30 H new ATOM 0 HG21 VAL A 54 -3.830 3.364 -0.322 1.00 0.25 H new ATOM 0 HG22 VAL A 54 -5.208 2.660 0.557 1.00 0.25 H new ATOM 0 HG23 VAL A 54 -4.211 1.636 -0.504 1.00 0.25 H new ATOM 798 N ALA A 55 -6.017 0.408 -3.362 1.00 0.14 N ATOM 799 CA ALA A 55 -5.410 -0.783 -3.929 1.00 0.13 C ATOM 800 C ALA A 55 -4.072 -0.400 -4.529 1.00 0.13 C ATOM 801 O ALA A 55 -4.010 0.423 -5.444 1.00 0.16 O ATOM 802 CB ALA A 55 -6.323 -1.403 -4.974 1.00 0.15 C ATOM 0 H ALA A 55 -6.334 1.086 -4.055 1.00 0.14 H new ATOM 0 HA ALA A 55 -5.257 -1.530 -3.150 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -5.851 -2.294 -5.387 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -7.272 -1.676 -4.512 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -6.502 -0.684 -5.773 1.00 0.15 H new ATOM 808 N PHE A 56 -3.000 -0.971 -4.012 1.00 0.16 N ATOM 809 CA PHE A 56 -1.673 -0.512 -4.369 1.00 0.16 C ATOM 810 C PHE A 56 -0.738 -1.658 -4.710 1.00 0.15 C ATOM 811 O PHE A 56 -1.093 -2.830 -4.597 1.00 0.17 O ATOM 812 CB PHE A 56 -1.081 0.328 -3.231 1.00 0.19 C ATOM 813 CG PHE A 56 -1.025 -0.362 -1.891 1.00 0.21 C ATOM 814 CD1 PHE A 56 -2.092 -0.280 -1.008 1.00 0.26 C ATOM 815 CD2 PHE A 56 0.088 -1.103 -1.521 1.00 0.27 C ATOM 816 CE1 PHE A 56 -2.049 -0.921 0.214 1.00 0.34 C ATOM 817 CE2 PHE A 56 0.138 -1.743 -0.298 1.00 0.33 C ATOM 818 CZ PHE A 56 -0.915 -1.615 0.589 1.00 0.36 C ATOM 0 H PHE A 56 -3.022 -1.746 -3.350 1.00 0.16 H new ATOM 0 HA PHE A 56 -1.774 0.102 -5.264 1.00 0.16 H new ATOM 0 HB2 PHE A 56 -0.071 0.630 -3.510 1.00 0.19 H new ATOM 0 HB3 PHE A 56 -1.669 1.240 -3.129 1.00 0.19 H new ATOM 0 HD1 PHE A 56 -2.967 0.292 -1.280 1.00 0.26 H new ATOM 0 HD2 PHE A 56 0.926 -1.180 -2.198 1.00 0.27 H new ATOM 0 HE1 PHE A 56 -2.901 -0.880 0.876 1.00 0.34 H new ATOM 0 HE2 PHE A 56 0.997 -2.342 -0.035 1.00 0.33 H new ATOM 0 HZ PHE A 56 -0.851 -2.057 1.573 1.00 0.36 H new ATOM 828 N SER A 57 0.452 -1.303 -5.151 1.00 0.23 N ATOM 829 CA SER A 57 1.500 -2.266 -5.397 1.00 0.27 C ATOM 830 C SER A 57 2.835 -1.654 -4.998 1.00 0.30 C ATOM 831 O SER A 57 3.084 -0.469 -5.239 1.00 0.51 O ATOM 832 CB SER A 57 1.514 -2.679 -6.868 1.00 0.37 C ATOM 833 OG SER A 57 2.209 -3.898 -7.055 1.00 1.08 O ATOM 0 H SER A 57 0.717 -0.338 -5.348 1.00 0.23 H new ATOM 0 HA SER A 57 1.320 -3.162 -4.802 1.00 0.27 H new ATOM 0 HB2 SER A 57 0.490 -2.783 -7.228 1.00 0.37 H new ATOM 0 HB3 SER A 57 1.983 -1.896 -7.463 1.00 0.37 H new ATOM 0 HG SER A 57 2.053 -4.227 -7.965 1.00 1.08 H new ATOM 839 N PHE A 58 3.680 -2.457 -4.381 1.00 0.21 N ATOM 840 CA PHE A 58 4.933 -1.974 -3.837 1.00 0.23 C ATOM 841 C PHE A 58 6.069 -2.931 -4.187 1.00 0.20 C ATOM 842 O PHE A 58 5.852 -4.133 -4.345 1.00 0.23 O ATOM 843 CB PHE A 58 4.804 -1.830 -2.315 1.00 0.29 C ATOM 844 CG PHE A 58 4.523 -3.132 -1.616 1.00 0.30 C ATOM 845 CD1 PHE A 58 3.242 -3.644 -1.595 1.00 0.33 C ATOM 846 CD2 PHE A 58 5.529 -3.827 -0.966 1.00 0.36 C ATOM 847 CE1 PHE A 58 2.958 -4.821 -0.932 1.00 0.37 C ATOM 848 CE2 PHE A 58 5.255 -5.008 -0.306 1.00 0.41 C ATOM 849 CZ PHE A 58 4.042 -5.563 -0.369 1.00 0.40 C ATOM 0 H PHE A 58 3.519 -3.455 -4.244 1.00 0.21 H new ATOM 0 HA PHE A 58 5.163 -1.001 -4.272 1.00 0.23 H new ATOM 0 HB2 PHE A 58 5.725 -1.404 -1.918 1.00 0.29 H new ATOM 0 HB3 PHE A 58 4.004 -1.125 -2.090 1.00 0.29 H new ATOM 0 HD1 PHE A 58 2.450 -3.116 -2.105 1.00 0.33 H new ATOM 0 HD2 PHE A 58 6.538 -3.441 -0.976 1.00 0.36 H new ATOM 0 HE1 PHE A 58 1.941 -5.173 -0.841 1.00 0.37 H new ATOM 0 HE2 PHE A 58 6.032 -5.490 0.269 1.00 0.41 H new ATOM 0 HZ PHE A 58 3.881 -6.564 0.002 1.00 0.40 H new ATOM 859 N ARG A 59 7.273 -2.402 -4.307 1.00 0.23 N ATOM 860 CA ARG A 59 8.432 -3.223 -4.614 1.00 0.29 C ATOM 861 C ARG A 59 9.272 -3.438 -3.369 1.00 0.38 C ATOM 862 O ARG A 59 9.536 -2.498 -2.615 1.00 0.53 O ATOM 863 CB ARG A 59 9.288 -2.589 -5.708 1.00 0.42 C ATOM 864 CG ARG A 59 8.631 -2.570 -7.073 1.00 0.59 C ATOM 865 CD ARG A 59 9.568 -2.018 -8.136 1.00 0.63 C ATOM 866 NE ARG A 59 10.032 -0.668 -7.815 1.00 1.59 N ATOM 867 CZ ARG A 59 9.769 0.406 -8.560 1.00 2.06 C ATOM 868 NH1 ARG A 59 9.029 0.294 -9.658 1.00 1.94 N ATOM 869 NH2 ARG A 59 10.244 1.591 -8.200 1.00 3.07 N ATOM 0 H ARG A 59 7.475 -1.408 -4.197 1.00 0.23 H new ATOM 0 HA ARG A 59 8.069 -4.185 -4.976 1.00 0.29 H new ATOM 0 HB2 ARG A 59 9.530 -1.566 -5.419 1.00 0.42 H new ATOM 0 HB3 ARG A 59 10.231 -3.132 -5.778 1.00 0.42 H new ATOM 0 HG2 ARG A 59 8.326 -3.580 -7.345 1.00 0.59 H new ATOM 0 HG3 ARG A 59 7.726 -1.963 -7.034 1.00 0.59 H new ATOM 0 HD2 ARG A 59 10.427 -2.681 -8.240 1.00 0.63 H new ATOM 0 HD3 ARG A 59 9.056 -2.005 -9.098 1.00 0.63 H new ATOM 0 HE ARG A 59 10.590 -0.541 -6.971 1.00 1.59 H new ATOM 0 HH11 ARG A 59 8.660 -0.616 -9.934 1.00 1.94 H new ATOM 0 HH12 ARG A 59 8.830 1.118 -10.225 1.00 1.94 H new ATOM 0 HH21 ARG A 59 10.809 1.679 -7.355 1.00 3.07 H new ATOM 0 HH22 ARG A 59 10.044 2.414 -8.768 1.00 3.07 H new ATOM 883 N LEU A 60 9.672 -4.682 -3.154 1.00 0.37 N ATOM 884 CA LEU A 60 10.488 -5.040 -2.002 1.00 0.46 C ATOM 885 C LEU A 60 11.892 -5.394 -2.431 1.00 0.59 C ATOM 886 O LEU A 60 12.088 -6.185 -3.351 1.00 0.71 O ATOM 887 CB LEU A 60 9.881 -6.222 -1.239 1.00 0.53 C ATOM 888 CG LEU A 60 9.011 -5.869 -0.029 1.00 0.57 C ATOM 889 CD1 LEU A 60 9.771 -6.102 1.256 1.00 1.04 C ATOM 890 CD2 LEU A 60 8.560 -4.428 -0.085 1.00 0.83 C ATOM 0 H LEU A 60 9.443 -5.465 -3.766 1.00 0.37 H new ATOM 0 HA LEU A 60 10.519 -4.172 -1.343 1.00 0.46 H new ATOM 0 HB2 LEU A 60 9.279 -6.807 -1.935 1.00 0.53 H new ATOM 0 HB3 LEU A 60 10.693 -6.866 -0.901 1.00 0.53 H new ATOM 0 HG LEU A 60 8.134 -6.515 -0.055 1.00 0.57 H new ATOM 0 HD11 LEU A 60 9.137 -5.846 2.105 1.00 1.04 H new ATOM 0 HD12 LEU A 60 10.060 -7.151 1.323 1.00 1.04 H new ATOM 0 HD13 LEU A 60 10.664 -5.478 1.269 1.00 1.04 H new ATOM 0 HD21 LEU A 60 7.944 -4.205 0.786 1.00 0.83 H new ATOM 0 HD22 LEU A 60 9.432 -3.774 -0.090 1.00 0.83 H new ATOM 0 HD23 LEU A 60 7.978 -4.264 -0.992 1.00 0.83 H new ATOM 902 N ASP A 61 12.865 -4.797 -1.774 1.00 0.69 N ATOM 903 CA ASP A 61 14.254 -5.149 -2.011 1.00 0.92 C ATOM 904 C ASP A 61 14.732 -6.107 -0.929 1.00 1.02 C ATOM 905 O ASP A 61 14.090 -6.236 0.116 1.00 0.96 O ATOM 906 CB ASP A 61 15.143 -3.904 -2.050 1.00 1.08 C ATOM 907 CG ASP A 61 14.788 -2.977 -3.189 1.00 1.45 C ATOM 908 OD1 ASP A 61 15.276 -3.207 -4.317 1.00 1.87 O ATOM 909 OD2 ASP A 61 14.024 -2.017 -2.971 1.00 1.77 O ATOM 0 H ASP A 61 12.723 -4.069 -1.074 1.00 0.69 H new ATOM 0 HA ASP A 61 14.324 -5.638 -2.983 1.00 0.92 H new ATOM 0 HB2 ASP A 61 15.052 -3.366 -1.106 1.00 1.08 H new ATOM 0 HB3 ASP A 61 16.185 -4.208 -2.144 1.00 1.08 H new ATOM 914 N PRO A 62 15.881 -6.766 -1.144 1.00 1.24 N ATOM 915 CA PRO A 62 16.419 -7.767 -0.214 1.00 1.37 C ATOM 916 C PRO A 62 16.877 -7.129 1.090 1.00 1.40 C ATOM 917 O PRO A 62 17.221 -7.811 2.053 1.00 1.57 O ATOM 918 CB PRO A 62 17.610 -8.371 -0.974 1.00 1.62 C ATOM 919 CG PRO A 62 17.447 -7.917 -2.390 1.00 1.62 C ATOM 920 CD PRO A 62 16.760 -6.589 -2.305 1.00 1.42 C ATOM 0 HA PRO A 62 15.674 -8.510 0.071 1.00 1.37 H new ATOM 0 HB2 PRO A 62 18.557 -8.028 -0.558 1.00 1.62 H new ATOM 0 HB3 PRO A 62 17.608 -9.459 -0.907 1.00 1.62 H new ATOM 0 HG2 PRO A 62 18.413 -7.829 -2.888 1.00 1.62 H new ATOM 0 HG3 PRO A 62 16.856 -8.629 -2.965 1.00 1.62 H new ATOM 0 HD2 PRO A 62 17.468 -5.773 -2.158 1.00 1.42 H new ATOM 0 HD3 PRO A 62 16.197 -6.364 -3.211 1.00 1.42 H new ATOM 928 N HIS A 63 16.857 -5.804 1.112 1.00 1.30 N ATOM 929 CA HIS A 63 17.216 -5.045 2.299 1.00 1.38 C ATOM 930 C HIS A 63 16.011 -4.881 3.209 1.00 1.28 C ATOM 931 O HIS A 63 16.134 -4.467 4.360 1.00 1.42 O ATOM 932 CB HIS A 63 17.746 -3.665 1.916 1.00 1.49 C ATOM 933 CG HIS A 63 19.133 -3.674 1.350 1.00 1.71 C ATOM 934 ND1 HIS A 63 20.263 -3.494 2.117 1.00 2.10 N ATOM 935 CD2 HIS A 63 19.567 -3.848 0.082 1.00 1.99 C ATOM 936 CE1 HIS A 63 21.331 -3.555 1.344 1.00 2.43 C ATOM 937 NE2 HIS A 63 20.937 -3.768 0.103 1.00 2.36 N ATOM 0 H HIS A 63 16.593 -5.229 0.312 1.00 1.30 H new ATOM 0 HA HIS A 63 17.996 -5.596 2.825 1.00 1.38 H new ATOM 0 HB2 HIS A 63 17.071 -3.219 1.186 1.00 1.49 H new ATOM 0 HB3 HIS A 63 17.730 -3.025 2.798 1.00 1.49 H new ATOM 0 HD2 HIS A 63 18.950 -4.019 -0.788 1.00 1.99 H new ATOM 0 HE1 HIS A 63 22.354 -3.449 1.672 1.00 2.43 H new ATOM 0 HE2 HIS A 63 21.550 -3.858 -0.707 1.00 2.36 H new ATOM 946 N GLY A 64 14.846 -5.201 2.679 1.00 1.08 N ATOM 947 CA GLY A 64 13.617 -4.994 3.415 1.00 1.04 C ATOM 948 C GLY A 64 13.012 -3.653 3.079 1.00 0.92 C ATOM 949 O GLY A 64 12.177 -3.129 3.813 1.00 1.01 O ATOM 0 H GLY A 64 14.726 -5.602 1.749 1.00 1.08 H new ATOM 0 HA2 GLY A 64 12.908 -5.788 3.179 1.00 1.04 H new ATOM 0 HA3 GLY A 64 13.815 -5.051 4.485 1.00 1.04 H new ATOM 953 N MET A 65 13.453 -3.098 1.959 1.00 0.80 N ATOM 954 CA MET A 65 12.981 -1.806 1.496 1.00 0.75 C ATOM 955 C MET A 65 11.581 -1.945 0.923 1.00 0.57 C ATOM 956 O MET A 65 11.375 -2.674 -0.047 1.00 0.53 O ATOM 957 CB MET A 65 13.929 -1.249 0.431 1.00 0.88 C ATOM 958 CG MET A 65 15.331 -0.967 0.947 1.00 1.22 C ATOM 959 SD MET A 65 16.512 -0.637 -0.378 1.00 1.93 S ATOM 960 CE MET A 65 15.732 0.756 -1.192 1.00 2.74 C ATOM 0 H MET A 65 14.146 -3.531 1.349 1.00 0.80 H new ATOM 0 HA MET A 65 12.955 -1.115 2.339 1.00 0.75 H new ATOM 0 HB2 MET A 65 13.991 -1.959 -0.394 1.00 0.88 H new ATOM 0 HB3 MET A 65 13.508 -0.328 0.028 1.00 0.88 H new ATOM 0 HG2 MET A 65 15.300 -0.111 1.621 1.00 1.22 H new ATOM 0 HG3 MET A 65 15.676 -1.820 1.531 1.00 1.22 H new ATOM 0 HE1 MET A 65 16.434 1.208 -1.892 1.00 2.74 H new ATOM 0 HE2 MET A 65 14.850 0.414 -1.733 1.00 2.74 H new ATOM 0 HE3 MET A 65 15.437 1.494 -0.447 1.00 2.74 H new ATOM 970 N ALA A 66 10.631 -1.259 1.532 1.00 0.52 N ATOM 971 CA ALA A 66 9.250 -1.330 1.105 1.00 0.43 C ATOM 972 C ALA A 66 8.883 -0.054 0.373 1.00 0.36 C ATOM 973 O ALA A 66 8.597 0.975 0.989 1.00 0.42 O ATOM 974 CB ALA A 66 8.327 -1.564 2.295 1.00 0.54 C ATOM 0 H ALA A 66 10.795 -0.643 2.329 1.00 0.52 H new ATOM 0 HA ALA A 66 9.128 -2.174 0.426 1.00 0.43 H new ATOM 0 HB1 ALA A 66 7.294 -1.614 1.950 1.00 0.54 H new ATOM 0 HB2 ALA A 66 8.592 -2.502 2.782 1.00 0.54 H new ATOM 0 HB3 ALA A 66 8.433 -0.744 3.005 1.00 0.54 H new ATOM 980 N THR A 67 8.915 -0.122 -0.941 1.00 0.30 N ATOM 981 CA THR A 67 8.741 1.060 -1.757 1.00 0.30 C ATOM 982 C THR A 67 7.424 1.008 -2.516 1.00 0.25 C ATOM 983 O THR A 67 7.185 0.087 -3.293 1.00 0.26 O ATOM 984 CB THR A 67 9.899 1.200 -2.757 1.00 0.36 C ATOM 985 OG1 THR A 67 11.105 0.664 -2.188 1.00 0.71 O ATOM 986 CG2 THR A 67 10.117 2.659 -3.108 1.00 0.66 C ATOM 0 H THR A 67 9.060 -0.984 -1.467 1.00 0.30 H new ATOM 0 HA THR A 67 8.732 1.923 -1.092 1.00 0.30 H new ATOM 0 HB THR A 67 9.645 0.647 -3.661 1.00 0.36 H new ATOM 0 HG1 THR A 67 11.839 0.755 -2.831 1.00 0.71 H new ATOM 0 HG21 THR A 67 10.940 2.743 -3.817 1.00 0.66 H new ATOM 0 HG22 THR A 67 9.210 3.065 -3.555 1.00 0.66 H new ATOM 0 HG23 THR A 67 10.358 3.219 -2.204 1.00 0.66 H new ATOM 994 N LEU A 68 6.576 1.999 -2.292 1.00 0.24 N ATOM 995 CA LEU A 68 5.289 2.064 -2.958 1.00 0.23 C ATOM 996 C LEU A 68 5.483 2.470 -4.414 1.00 0.22 C ATOM 997 O LEU A 68 6.204 3.420 -4.711 1.00 0.34 O ATOM 998 CB LEU A 68 4.367 3.060 -2.246 1.00 0.27 C ATOM 999 CG LEU A 68 2.934 3.117 -2.772 1.00 0.56 C ATOM 1000 CD1 LEU A 68 2.263 1.756 -2.638 1.00 1.18 C ATOM 1001 CD2 LEU A 68 2.141 4.183 -2.030 1.00 1.09 C ATOM 0 H LEU A 68 6.759 2.771 -1.651 1.00 0.24 H new ATOM 0 HA LEU A 68 4.822 1.080 -2.922 1.00 0.23 H new ATOM 0 HB2 LEU A 68 4.337 2.808 -1.186 1.00 0.27 H new ATOM 0 HB3 LEU A 68 4.805 4.055 -2.325 1.00 0.27 H new ATOM 0 HG LEU A 68 2.961 3.382 -3.829 1.00 0.56 H new ATOM 0 HD11 LEU A 68 1.243 1.814 -3.017 1.00 1.18 H new ATOM 0 HD12 LEU A 68 2.822 1.017 -3.212 1.00 1.18 H new ATOM 0 HD13 LEU A 68 2.244 1.462 -1.589 1.00 1.18 H new ATOM 0 HD21 LEU A 68 1.122 4.212 -2.415 1.00 1.09 H new ATOM 0 HD22 LEU A 68 2.120 3.946 -0.966 1.00 1.09 H new ATOM 0 HD23 LEU A 68 2.612 5.155 -2.176 1.00 1.09 H new ATOM 1013 N VAL A 69 4.857 1.736 -5.318 1.00 0.21 N ATOM 1014 CA VAL A 69 5.013 1.996 -6.738 1.00 0.23 C ATOM 1015 C VAL A 69 3.794 2.720 -7.293 1.00 0.23 C ATOM 1016 O VAL A 69 3.909 3.792 -7.889 1.00 0.30 O ATOM 1017 CB VAL A 69 5.218 0.688 -7.522 1.00 0.29 C ATOM 1018 CG1 VAL A 69 5.547 0.982 -8.971 1.00 1.01 C ATOM 1019 CG2 VAL A 69 6.306 -0.158 -6.883 1.00 0.98 C ATOM 0 H VAL A 69 4.237 0.957 -5.094 1.00 0.21 H new ATOM 0 HA VAL A 69 5.895 2.626 -6.856 1.00 0.23 H new ATOM 0 HB VAL A 69 4.287 0.121 -7.491 1.00 0.29 H new ATOM 0 HG11 VAL A 69 5.689 0.045 -9.509 1.00 1.01 H new ATOM 0 HG12 VAL A 69 4.728 1.541 -9.424 1.00 1.01 H new ATOM 0 HG13 VAL A 69 6.462 1.572 -9.024 1.00 1.01 H new ATOM 0 HG21 VAL A 69 6.434 -1.078 -7.454 1.00 0.98 H new ATOM 0 HG22 VAL A 69 7.243 0.399 -6.877 1.00 0.98 H new ATOM 0 HG23 VAL A 69 6.023 -0.403 -5.859 1.00 0.98 H new ATOM 1029 N THR A 70 2.631 2.123 -7.087 1.00 0.19 N ATOM 1030 CA THR A 70 1.380 2.681 -7.568 1.00 0.21 C ATOM 1031 C THR A 70 0.271 2.430 -6.562 1.00 0.22 C ATOM 1032 O THR A 70 0.280 1.412 -5.870 1.00 0.32 O ATOM 1033 CB THR A 70 0.976 2.073 -8.929 1.00 0.28 C ATOM 1034 OG1 THR A 70 1.244 0.660 -8.941 1.00 0.42 O ATOM 1035 CG2 THR A 70 1.714 2.751 -10.072 1.00 0.37 C ATOM 0 H THR A 70 2.529 1.242 -6.584 1.00 0.19 H new ATOM 0 HA THR A 70 1.528 3.753 -7.696 1.00 0.21 H new ATOM 0 HB THR A 70 -0.093 2.236 -9.068 1.00 0.28 H new ATOM 0 HG1 THR A 70 0.982 0.285 -9.808 1.00 0.42 H new ATOM 0 HG21 THR A 70 1.410 2.303 -11.018 1.00 0.37 H new ATOM 0 HG22 THR A 70 1.474 3.814 -10.080 1.00 0.37 H new ATOM 0 HG23 THR A 70 2.788 2.623 -9.938 1.00 0.37 H new ATOM 1043 N VAL A 71 -0.662 3.366 -6.460 1.00 0.20 N ATOM 1044 CA VAL A 71 -1.820 3.196 -5.595 1.00 0.20 C ATOM 1045 C VAL A 71 -3.054 3.832 -6.234 1.00 0.20 C ATOM 1046 O VAL A 71 -3.000 4.958 -6.734 1.00 0.25 O ATOM 1047 CB VAL A 71 -1.576 3.796 -4.185 1.00 0.24 C ATOM 1048 CG1 VAL A 71 -1.338 5.292 -4.250 1.00 0.32 C ATOM 1049 CG2 VAL A 71 -2.740 3.489 -3.253 1.00 0.24 C ATOM 0 H VAL A 71 -0.639 4.251 -6.966 1.00 0.20 H new ATOM 0 HA VAL A 71 -1.989 2.126 -5.474 1.00 0.20 H new ATOM 0 HB VAL A 71 -0.676 3.327 -3.786 1.00 0.24 H new ATOM 0 HG11 VAL A 71 -1.171 5.678 -3.244 1.00 0.32 H new ATOM 0 HG12 VAL A 71 -0.462 5.495 -4.867 1.00 0.32 H new ATOM 0 HG13 VAL A 71 -2.210 5.780 -4.686 1.00 0.32 H new ATOM 0 HG21 VAL A 71 -2.544 3.921 -2.271 1.00 0.24 H new ATOM 0 HG22 VAL A 71 -3.656 3.917 -3.661 1.00 0.24 H new ATOM 0 HG23 VAL A 71 -2.855 2.409 -3.158 1.00 0.24 H new ATOM 1059 N ALA A 72 -4.151 3.096 -6.247 1.00 0.23 N ATOM 1060 CA ALA A 72 -5.398 3.597 -6.803 1.00 0.27 C ATOM 1061 C ALA A 72 -6.483 3.617 -5.735 1.00 0.26 C ATOM 1062 O ALA A 72 -6.566 2.701 -4.910 1.00 0.24 O ATOM 1063 CB ALA A 72 -5.831 2.745 -7.988 1.00 0.29 C ATOM 0 H ALA A 72 -4.205 2.147 -5.878 1.00 0.23 H new ATOM 0 HA ALA A 72 -5.238 4.617 -7.153 1.00 0.27 H new ATOM 0 HB1 ALA A 72 -6.766 3.133 -8.393 1.00 0.29 H new ATOM 0 HB2 ALA A 72 -5.061 2.776 -8.759 1.00 0.29 H new ATOM 0 HB3 ALA A 72 -5.977 1.715 -7.662 1.00 0.29 H new ATOM 1069 N PRO A 73 -7.316 4.668 -5.721 1.00 0.37 N ATOM 1070 CA PRO A 73 -8.422 4.782 -4.770 1.00 0.42 C ATOM 1071 C PRO A 73 -9.469 3.695 -4.987 1.00 0.40 C ATOM 1072 O PRO A 73 -10.123 3.638 -6.032 1.00 0.52 O ATOM 1073 CB PRO A 73 -9.011 6.165 -5.053 1.00 0.59 C ATOM 1074 CG PRO A 73 -8.579 6.492 -6.439 1.00 0.81 C ATOM 1075 CD PRO A 73 -7.245 5.828 -6.626 1.00 0.50 C ATOM 0 HA PRO A 73 -8.089 4.662 -3.739 1.00 0.42 H new ATOM 0 HB2 PRO A 73 -10.098 6.155 -4.970 1.00 0.59 H new ATOM 0 HB3 PRO A 73 -8.644 6.904 -4.341 1.00 0.59 H new ATOM 0 HG2 PRO A 73 -9.302 6.127 -7.169 1.00 0.81 H new ATOM 0 HG3 PRO A 73 -8.501 7.570 -6.579 1.00 0.81 H new ATOM 0 HD2 PRO A 73 -7.089 5.522 -7.661 1.00 0.50 H new ATOM 0 HD3 PRO A 73 -6.423 6.494 -6.363 1.00 0.50 H new ATOM 1083 N GLN A 74 -9.616 2.835 -3.999 1.00 0.39 N ATOM 1084 CA GLN A 74 -10.535 1.720 -4.094 1.00 0.42 C ATOM 1085 C GLN A 74 -11.676 1.910 -3.108 1.00 0.38 C ATOM 1086 O GLN A 74 -11.711 2.884 -2.359 1.00 0.49 O ATOM 1087 CB GLN A 74 -9.830 0.381 -3.842 1.00 0.59 C ATOM 1088 CG GLN A 74 -9.960 -0.121 -2.414 1.00 0.72 C ATOM 1089 CD GLN A 74 -9.586 -1.575 -2.267 1.00 0.55 C ATOM 1090 OE1 GLN A 74 -8.339 -1.843 -1.946 1.00 1.08 O flip ATOM 1091 NE2 GLN A 74 -10.428 -2.453 -2.419 1.00 0.47 N flip ATOM 0 H GLN A 74 -9.107 2.888 -3.117 1.00 0.39 H new ATOM 0 HA GLN A 74 -10.932 1.694 -5.109 1.00 0.42 H new ATOM 0 HB2 GLN A 74 -10.240 -0.368 -4.519 1.00 0.59 H new ATOM 0 HB3 GLN A 74 -8.773 0.486 -4.085 1.00 0.59 H new ATOM 0 HG2 GLN A 74 -9.325 0.480 -1.764 1.00 0.72 H new ATOM 0 HG3 GLN A 74 -10.987 0.021 -2.076 1.00 0.72 H new ATOM 0 HE21 GLN A 74 -11.385 -2.204 -2.668 1.00 0.47 H new ATOM 0 HE22 GLN A 74 -10.171 -3.433 -2.296 1.00 0.47 H new ATOM 1100 N VAL A 75 -12.608 0.985 -3.122 1.00 0.41 N ATOM 1101 CA VAL A 75 -13.759 1.070 -2.245 1.00 0.54 C ATOM 1102 C VAL A 75 -14.353 -0.315 -1.998 1.00 0.60 C ATOM 1103 O VAL A 75 -15.216 -0.791 -2.743 1.00 0.78 O ATOM 1104 CB VAL A 75 -14.824 2.066 -2.789 1.00 0.73 C ATOM 1105 CG1 VAL A 75 -15.201 1.756 -4.232 1.00 1.32 C ATOM 1106 CG2 VAL A 75 -16.057 2.089 -1.897 1.00 1.64 C ATOM 0 H VAL A 75 -12.594 0.165 -3.729 1.00 0.41 H new ATOM 0 HA VAL A 75 -13.421 1.464 -1.286 1.00 0.54 H new ATOM 0 HB VAL A 75 -14.376 3.060 -2.775 1.00 0.73 H new ATOM 0 HG11 VAL A 75 -15.947 2.473 -4.575 1.00 1.32 H new ATOM 0 HG12 VAL A 75 -14.314 1.824 -4.862 1.00 1.32 H new ATOM 0 HG13 VAL A 75 -15.612 0.748 -4.292 1.00 1.32 H new ATOM 0 HG21 VAL A 75 -16.785 2.793 -2.300 1.00 1.64 H new ATOM 0 HG22 VAL A 75 -16.498 1.093 -1.860 1.00 1.64 H new ATOM 0 HG23 VAL A 75 -15.773 2.398 -0.891 1.00 1.64 H new