USER MOD reduce.3.24.130724 H: found=0, std=0, add=556, rem=0, adj=14 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 Set 1.1: A 33 MET CE :methyl 176:sc= 0 (180deg=0) USER MOD Set 1.2: A 35 MET CE :methyl -158:sc= -0.233 (180deg=-1.13) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 11 GLN :FLIP amide:sc= -0.239 F(o=-1.2,f=-0.24) USER MOD Single : A 12 SER OG : rot -19:sc= 0.859 USER MOD Single : A 17 SER OG : rot 180:sc= 0.798 USER MOD Single : A 22 HIS : no HE2:sc= 0.538 K(o=0.54,f=-5.7!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.183 K(o=-0.18,f=-1.1) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 GLN :FLIP amide:sc= -0.607! C(o=-3.1!,f=-0.61!) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 SER OG : rot 101:sc= -3.71! USER MOD Single : A 63 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 65 MET CE :methyl 172:sc= 0 (180deg=-0.0515) USER MOD Single : A 67 THR OG1 : rot 114:sc= 0.969 USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 GLN :FLIP amide:sc= -0.903 F(o=-5.4!,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 10 N PRO A 2 11.028 -7.542 -6.434 1.00 0.70 N ATOM 11 CA PRO A 2 9.822 -7.667 -7.263 1.00 0.54 C ATOM 12 C PRO A 2 8.645 -6.862 -6.723 1.00 0.42 C ATOM 13 O PRO A 2 8.538 -6.614 -5.520 1.00 0.41 O ATOM 14 CB PRO A 2 9.499 -9.167 -7.221 1.00 0.73 C ATOM 15 CG PRO A 2 10.756 -9.822 -6.765 1.00 0.95 C ATOM 16 CD PRO A 2 11.420 -8.835 -5.852 1.00 0.85 C ATOM 0 HA PRO A 2 9.993 -7.280 -8.268 1.00 0.54 H new ATOM 0 HB2 PRO A 2 8.676 -9.374 -6.537 1.00 0.73 H new ATOM 0 HB3 PRO A 2 9.197 -9.533 -8.202 1.00 0.73 H new ATOM 0 HG2 PRO A 2 10.544 -10.756 -6.244 1.00 0.95 H new ATOM 0 HG3 PRO A 2 11.399 -10.067 -7.611 1.00 0.95 H new ATOM 0 HD2 PRO A 2 11.074 -8.938 -4.824 1.00 0.85 H new ATOM 0 HD3 PRO A 2 12.503 -8.961 -5.838 1.00 0.85 H new ATOM 24 N GLU A 3 7.762 -6.469 -7.627 1.00 0.42 N ATOM 25 CA GLU A 3 6.588 -5.686 -7.278 1.00 0.34 C ATOM 26 C GLU A 3 5.410 -6.607 -6.969 1.00 0.32 C ATOM 27 O GLU A 3 5.101 -7.511 -7.742 1.00 0.45 O ATOM 28 CB GLU A 3 6.238 -4.741 -8.430 1.00 0.40 C ATOM 29 CG GLU A 3 5.019 -3.873 -8.173 1.00 0.46 C ATOM 30 CD GLU A 3 4.579 -3.109 -9.407 1.00 0.75 C ATOM 31 OE1 GLU A 3 5.122 -2.014 -9.657 1.00 1.13 O ATOM 32 OE2 GLU A 3 3.691 -3.601 -10.135 1.00 1.02 O ATOM 0 H GLU A 3 7.839 -6.683 -8.621 1.00 0.42 H new ATOM 0 HA GLU A 3 6.805 -5.095 -6.388 1.00 0.34 H new ATOM 0 HB2 GLU A 3 7.094 -4.096 -8.629 1.00 0.40 H new ATOM 0 HB3 GLU A 3 6.067 -5.331 -9.330 1.00 0.40 H new ATOM 0 HG2 GLU A 3 4.198 -4.500 -7.826 1.00 0.46 H new ATOM 0 HG3 GLU A 3 5.242 -3.167 -7.373 1.00 0.46 H new ATOM 39 N HIS A 4 4.764 -6.382 -5.836 1.00 0.26 N ATOM 40 CA HIS A 4 3.633 -7.204 -5.430 1.00 0.28 C ATOM 41 C HIS A 4 2.418 -6.335 -5.137 1.00 0.27 C ATOM 42 O HIS A 4 2.549 -5.248 -4.577 1.00 0.36 O ATOM 43 CB HIS A 4 3.970 -8.030 -4.187 1.00 0.33 C ATOM 44 CG HIS A 4 5.183 -8.901 -4.326 1.00 0.40 C ATOM 45 ND1 HIS A 4 5.163 -10.126 -4.956 1.00 0.49 N ATOM 46 CD2 HIS A 4 6.455 -8.720 -3.902 1.00 0.46 C ATOM 47 CE1 HIS A 4 6.368 -10.662 -4.907 1.00 0.55 C ATOM 48 NE2 HIS A 4 7.172 -9.829 -4.274 1.00 0.54 N ATOM 0 H HIS A 4 5.003 -5.638 -5.181 1.00 0.26 H new ATOM 0 HA HIS A 4 3.407 -7.880 -6.254 1.00 0.28 H new ATOM 0 HB2 HIS A 4 4.120 -7.353 -3.346 1.00 0.33 H new ATOM 0 HB3 HIS A 4 3.114 -8.658 -3.941 1.00 0.33 H new ATOM 0 HD2 HIS A 4 6.836 -7.861 -3.369 1.00 0.46 H new ATOM 0 HE1 HIS A 4 6.649 -11.621 -5.316 1.00 0.55 H new ATOM 0 HE2 HIS A 4 8.163 -9.984 -4.091 1.00 0.54 H new ATOM 57 N ARG A 5 1.250 -6.827 -5.521 1.00 0.30 N ATOM 58 CA ARG A 5 -0.016 -6.144 -5.270 1.00 0.33 C ATOM 59 C ARG A 5 -0.324 -6.134 -3.780 1.00 0.23 C ATOM 60 O ARG A 5 -0.001 -7.089 -3.070 1.00 0.32 O ATOM 61 CB ARG A 5 -1.163 -6.854 -6.005 1.00 0.49 C ATOM 62 CG ARG A 5 -0.952 -7.005 -7.503 1.00 0.85 C ATOM 63 CD ARG A 5 -0.969 -5.665 -8.215 1.00 0.80 C ATOM 64 NE ARG A 5 -0.641 -5.800 -9.630 1.00 1.37 N ATOM 65 CZ ARG A 5 0.425 -5.236 -10.202 1.00 1.81 C ATOM 66 NH1 ARG A 5 1.214 -4.434 -9.497 1.00 2.17 N ATOM 67 NH2 ARG A 5 0.683 -5.453 -11.481 1.00 2.51 N ATOM 0 H ARG A 5 1.150 -7.713 -6.017 1.00 0.30 H new ATOM 0 HA ARG A 5 0.075 -5.121 -5.635 1.00 0.33 H new ATOM 0 HB2 ARG A 5 -1.301 -7.843 -5.568 1.00 0.49 H new ATOM 0 HB3 ARG A 5 -2.086 -6.299 -5.835 1.00 0.49 H new ATOM 0 HG2 ARG A 5 0.001 -7.502 -7.687 1.00 0.85 H new ATOM 0 HG3 ARG A 5 -1.731 -7.646 -7.917 1.00 0.85 H new ATOM 0 HD2 ARG A 5 -1.955 -5.211 -8.112 1.00 0.80 H new ATOM 0 HD3 ARG A 5 -0.256 -4.991 -7.739 1.00 0.80 H new ATOM 0 HE ARG A 5 -1.262 -6.358 -10.216 1.00 1.37 H new ATOM 0 HH11 ARG A 5 1.006 -4.248 -8.516 1.00 2.17 H new ATOM 0 HH12 ARG A 5 2.028 -4.004 -9.936 1.00 2.17 H new ATOM 0 HH21 ARG A 5 0.067 -6.052 -12.031 1.00 2.51 H new ATOM 0 HH22 ARG A 5 1.498 -5.022 -11.917 1.00 2.51 H new ATOM 81 N ALA A 6 -0.941 -5.060 -3.305 1.00 0.18 N ATOM 82 CA ALA A 6 -1.363 -4.988 -1.921 1.00 0.24 C ATOM 83 C ALA A 6 -2.549 -4.047 -1.769 1.00 0.21 C ATOM 84 O ALA A 6 -2.583 -2.978 -2.372 1.00 0.23 O ATOM 85 CB ALA A 6 -0.210 -4.534 -1.044 1.00 0.41 C ATOM 0 H ALA A 6 -1.158 -4.232 -3.859 1.00 0.18 H new ATOM 0 HA ALA A 6 -1.674 -5.983 -1.603 1.00 0.24 H new ATOM 0 HB1 ALA A 6 -0.540 -4.484 -0.006 1.00 0.41 H new ATOM 0 HB2 ALA A 6 0.613 -5.243 -1.129 1.00 0.41 H new ATOM 0 HB3 ALA A 6 0.126 -3.548 -1.366 1.00 0.41 H new ATOM 91 N VAL A 7 -3.530 -4.458 -0.987 1.00 0.19 N ATOM 92 CA VAL A 7 -4.664 -3.604 -0.691 1.00 0.16 C ATOM 93 C VAL A 7 -4.751 -3.369 0.808 1.00 0.16 C ATOM 94 O VAL A 7 -4.283 -4.194 1.599 1.00 0.20 O ATOM 95 CB VAL A 7 -5.993 -4.198 -1.210 1.00 0.19 C ATOM 96 CG1 VAL A 7 -5.959 -4.345 -2.724 1.00 0.20 C ATOM 97 CG2 VAL A 7 -6.293 -5.536 -0.552 1.00 0.24 C ATOM 0 H VAL A 7 -3.564 -5.377 -0.546 1.00 0.19 H new ATOM 0 HA VAL A 7 -4.508 -2.657 -1.207 1.00 0.16 H new ATOM 0 HB VAL A 7 -6.793 -3.507 -0.945 1.00 0.19 H new ATOM 0 HG11 VAL A 7 -6.904 -4.765 -3.070 1.00 0.20 H new ATOM 0 HG12 VAL A 7 -5.807 -3.367 -3.181 1.00 0.20 H new ATOM 0 HG13 VAL A 7 -5.142 -5.009 -3.007 1.00 0.20 H new ATOM 0 HG21 VAL A 7 -7.234 -5.928 -0.938 1.00 0.24 H new ATOM 0 HG22 VAL A 7 -5.489 -6.238 -0.773 1.00 0.24 H new ATOM 0 HG23 VAL A 7 -6.371 -5.402 0.527 1.00 0.24 H new ATOM 107 N GLY A 8 -5.310 -2.240 1.200 1.00 0.19 N ATOM 108 CA GLY A 8 -5.447 -1.944 2.607 1.00 0.23 C ATOM 109 C GLY A 8 -6.082 -0.597 2.856 1.00 0.20 C ATOM 110 O GLY A 8 -6.562 0.056 1.925 1.00 0.28 O ATOM 0 H GLY A 8 -5.671 -1.523 0.571 1.00 0.19 H new ATOM 0 HA2 GLY A 8 -6.049 -2.719 3.081 1.00 0.23 H new ATOM 0 HA3 GLY A 8 -4.464 -1.971 3.078 1.00 0.23 H new ATOM 114 N ARG A 9 -6.066 -0.174 4.109 1.00 0.19 N ATOM 115 CA ARG A 9 -6.690 1.072 4.509 1.00 0.19 C ATOM 116 C ARG A 9 -5.629 2.034 5.020 1.00 0.19 C ATOM 117 O ARG A 9 -4.791 1.667 5.848 1.00 0.24 O ATOM 118 CB ARG A 9 -7.741 0.810 5.592 1.00 0.25 C ATOM 119 CG ARG A 9 -8.745 1.939 5.758 1.00 0.49 C ATOM 120 CD ARG A 9 -9.732 1.647 6.877 1.00 0.63 C ATOM 121 NE ARG A 9 -10.860 2.582 6.878 1.00 1.52 N ATOM 122 CZ ARG A 9 -11.085 3.487 7.833 1.00 2.08 C ATOM 123 NH1 ARG A 9 -10.206 3.662 8.812 1.00 2.10 N ATOM 124 NH2 ARG A 9 -12.180 4.241 7.792 1.00 3.19 N ATOM 0 H ARG A 9 -5.622 -0.683 4.873 1.00 0.19 H new ATOM 0 HA ARG A 9 -7.186 1.519 3.647 1.00 0.19 H new ATOM 0 HB2 ARG A 9 -8.277 -0.108 5.351 1.00 0.25 H new ATOM 0 HB3 ARG A 9 -7.235 0.643 6.543 1.00 0.25 H new ATOM 0 HG2 ARG A 9 -8.217 2.869 5.971 1.00 0.49 H new ATOM 0 HG3 ARG A 9 -9.286 2.086 4.823 1.00 0.49 H new ATOM 0 HD2 ARG A 9 -10.106 0.629 6.772 1.00 0.63 H new ATOM 0 HD3 ARG A 9 -9.217 1.700 7.836 1.00 0.63 H new ATOM 0 HE ARG A 9 -11.516 2.539 6.098 1.00 1.52 H new ATOM 0 HH11 ARG A 9 -9.353 3.103 8.837 1.00 2.10 H new ATOM 0 HH12 ARG A 9 -10.384 4.355 9.539 1.00 2.10 H new ATOM 0 HH21 ARG A 9 -12.849 4.128 7.030 1.00 3.19 H new ATOM 0 HH22 ARG A 9 -12.351 4.932 8.522 1.00 3.19 H new ATOM 138 N ILE A 10 -5.657 3.256 4.514 1.00 0.17 N ATOM 139 CA ILE A 10 -4.662 4.255 4.868 1.00 0.18 C ATOM 140 C ILE A 10 -4.730 4.577 6.352 1.00 0.19 C ATOM 141 O ILE A 10 -5.813 4.779 6.905 1.00 0.22 O ATOM 142 CB ILE A 10 -4.852 5.557 4.070 1.00 0.19 C ATOM 143 CG1 ILE A 10 -5.000 5.258 2.577 1.00 0.20 C ATOM 144 CG2 ILE A 10 -3.678 6.496 4.310 1.00 0.21 C ATOM 145 CD1 ILE A 10 -3.834 4.492 1.994 1.00 0.23 C ATOM 0 H ILE A 10 -6.362 3.581 3.853 1.00 0.17 H new ATOM 0 HA ILE A 10 -3.688 3.831 4.623 1.00 0.18 H new ATOM 0 HB ILE A 10 -5.765 6.043 4.413 1.00 0.19 H new ATOM 0 HG12 ILE A 10 -5.915 4.687 2.418 1.00 0.20 H new ATOM 0 HG13 ILE A 10 -5.113 6.198 2.036 1.00 0.20 H new ATOM 0 HG21 ILE A 10 -3.824 7.414 3.740 1.00 0.21 H new ATOM 0 HG22 ILE A 10 -3.614 6.734 5.372 1.00 0.21 H new ATOM 0 HG23 ILE A 10 -2.755 6.013 3.990 1.00 0.21 H new ATOM 0 HD11 ILE A 10 -4.008 4.316 0.933 1.00 0.23 H new ATOM 0 HD12 ILE A 10 -2.919 5.071 2.120 1.00 0.23 H new ATOM 0 HD13 ILE A 10 -3.733 3.536 2.508 1.00 0.23 H new ATOM 157 N GLN A 11 -3.574 4.622 6.988 1.00 0.21 N ATOM 158 CA GLN A 11 -3.499 4.888 8.409 1.00 0.26 C ATOM 159 C GLN A 11 -3.153 6.353 8.643 1.00 0.26 C ATOM 160 O GLN A 11 -3.786 7.026 9.455 1.00 0.32 O ATOM 161 CB GLN A 11 -2.455 3.977 9.052 1.00 0.34 C ATOM 162 CG GLN A 11 -2.664 3.758 10.534 1.00 0.62 C ATOM 163 CD GLN A 11 -3.978 3.062 10.843 1.00 0.60 C ATOM 164 OE1 GLN A 11 -4.424 2.197 9.944 1.00 1.13 O flip ATOM 165 NE2 GLN A 11 -4.579 3.290 11.889 1.00 0.52 N flip ATOM 0 H GLN A 11 -2.670 4.477 6.538 1.00 0.21 H new ATOM 0 HA GLN A 11 -4.466 4.683 8.868 1.00 0.26 H new ATOM 0 HB2 GLN A 11 -2.468 3.011 8.546 1.00 0.34 H new ATOM 0 HB3 GLN A 11 -1.466 4.406 8.894 1.00 0.34 H new ATOM 0 HG2 GLN A 11 -1.841 3.163 10.929 1.00 0.62 H new ATOM 0 HG3 GLN A 11 -2.637 4.720 11.047 1.00 0.62 H new ATOM 0 HE21 GLN A 11 -4.203 3.963 12.557 1.00 0.52 H new ATOM 0 HE22 GLN A 11 -5.454 2.806 12.090 1.00 0.52 H new ATOM 174 N SER A 12 -2.145 6.840 7.921 1.00 0.24 N ATOM 175 CA SER A 12 -1.744 8.246 7.972 1.00 0.26 C ATOM 176 C SER A 12 -0.905 8.579 6.744 1.00 0.24 C ATOM 177 O SER A 12 -0.233 7.701 6.205 1.00 0.31 O ATOM 178 CB SER A 12 -0.924 8.542 9.233 1.00 0.33 C ATOM 179 OG SER A 12 -1.610 8.153 10.414 1.00 0.75 O ATOM 0 H SER A 12 -1.584 6.273 7.285 1.00 0.24 H new ATOM 0 HA SER A 12 -2.646 8.857 7.992 1.00 0.26 H new ATOM 0 HB2 SER A 12 0.030 8.017 9.177 1.00 0.33 H new ATOM 0 HB3 SER A 12 -0.699 9.608 9.278 1.00 0.33 H new ATOM 0 HG SER A 12 -2.567 8.062 10.222 1.00 0.75 H new ATOM 185 N ILE A 13 -0.942 9.834 6.305 1.00 0.28 N ATOM 186 CA ILE A 13 -0.147 10.261 5.157 1.00 0.30 C ATOM 187 C ILE A 13 1.106 11.009 5.598 1.00 0.36 C ATOM 188 O ILE A 13 1.067 11.839 6.507 1.00 0.44 O ATOM 189 CB ILE A 13 -0.953 11.162 4.190 1.00 0.41 C ATOM 190 CG1 ILE A 13 -2.070 10.362 3.524 1.00 0.47 C ATOM 191 CG2 ILE A 13 -0.044 11.782 3.131 1.00 0.49 C ATOM 192 CD1 ILE A 13 -2.871 11.169 2.525 1.00 0.77 C ATOM 0 H ILE A 13 -1.511 10.570 6.724 1.00 0.28 H new ATOM 0 HA ILE A 13 0.137 9.350 4.631 1.00 0.30 H new ATOM 0 HB ILE A 13 -1.396 11.970 4.773 1.00 0.41 H new ATOM 0 HG12 ILE A 13 -1.637 9.498 3.019 1.00 0.47 H new ATOM 0 HG13 ILE A 13 -2.741 9.979 4.293 1.00 0.47 H new ATOM 0 HG21 ILE A 13 -0.636 12.410 2.465 1.00 0.49 H new ATOM 0 HG22 ILE A 13 0.720 12.388 3.617 1.00 0.49 H new ATOM 0 HG23 ILE A 13 0.434 10.991 2.553 1.00 0.49 H new ATOM 0 HD11 ILE A 13 -3.648 10.541 2.089 1.00 0.77 H new ATOM 0 HD12 ILE A 13 -3.332 12.018 3.029 1.00 0.77 H new ATOM 0 HD13 ILE A 13 -2.211 11.530 1.736 1.00 0.77 H new ATOM 204 N GLY A 14 2.214 10.692 4.947 1.00 0.44 N ATOM 205 CA GLY A 14 3.449 11.409 5.166 1.00 0.60 C ATOM 206 C GLY A 14 4.022 11.912 3.861 1.00 0.77 C ATOM 207 O GLY A 14 3.666 11.418 2.792 1.00 1.06 O ATOM 0 H GLY A 14 2.278 9.939 4.261 1.00 0.44 H new ATOM 0 HA2 GLY A 14 3.272 12.249 5.837 1.00 0.60 H new ATOM 0 HA3 GLY A 14 4.171 10.756 5.657 1.00 0.60 H new ATOM 211 N GLU A 15 4.910 12.890 3.950 1.00 0.88 N ATOM 212 CA GLU A 15 5.475 13.541 2.771 1.00 1.05 C ATOM 213 C GLU A 15 6.273 12.565 1.907 1.00 0.84 C ATOM 214 O GLU A 15 6.215 12.612 0.680 1.00 1.00 O ATOM 215 CB GLU A 15 6.379 14.710 3.180 1.00 1.34 C ATOM 216 CG GLU A 15 5.747 15.674 4.174 1.00 1.90 C ATOM 217 CD GLU A 15 5.923 15.235 5.615 1.00 2.12 C ATOM 218 OE1 GLU A 15 5.099 14.440 6.109 1.00 2.50 O ATOM 219 OE2 GLU A 15 6.887 15.689 6.263 1.00 2.51 O ATOM 0 H GLU A 15 5.260 13.256 4.835 1.00 0.88 H new ATOM 0 HA GLU A 15 4.636 13.913 2.183 1.00 1.05 H new ATOM 0 HB2 GLU A 15 7.296 14.310 3.613 1.00 1.34 H new ATOM 0 HB3 GLU A 15 6.663 15.264 2.285 1.00 1.34 H new ATOM 0 HG2 GLU A 15 6.188 16.662 4.044 1.00 1.90 H new ATOM 0 HG3 GLU A 15 4.683 15.768 3.955 1.00 1.90 H new ATOM 226 N ARG A 16 7.025 11.688 2.555 1.00 0.60 N ATOM 227 CA ARG A 16 7.894 10.751 1.844 1.00 0.53 C ATOM 228 C ARG A 16 7.543 9.305 2.163 1.00 0.38 C ATOM 229 O ARG A 16 8.007 8.383 1.494 1.00 0.41 O ATOM 230 CB ARG A 16 9.370 11.030 2.162 1.00 0.67 C ATOM 231 CG ARG A 16 9.597 11.756 3.484 1.00 0.91 C ATOM 232 CD ARG A 16 9.219 10.900 4.682 1.00 1.39 C ATOM 233 NE ARG A 16 8.879 11.714 5.849 1.00 2.20 N ATOM 234 CZ ARG A 16 7.969 11.364 6.758 1.00 2.95 C ATOM 235 NH1 ARG A 16 7.384 10.174 6.691 1.00 3.02 N ATOM 236 NH2 ARG A 16 7.662 12.190 7.749 1.00 3.93 N ATOM 0 H ARG A 16 7.054 11.602 3.571 1.00 0.60 H new ATOM 0 HA ARG A 16 7.733 10.902 0.777 1.00 0.53 H new ATOM 0 HB2 ARG A 16 9.911 10.084 2.182 1.00 0.67 H new ATOM 0 HB3 ARG A 16 9.798 11.625 1.355 1.00 0.67 H new ATOM 0 HG2 ARG A 16 10.645 12.045 3.562 1.00 0.91 H new ATOM 0 HG3 ARG A 16 9.011 12.675 3.497 1.00 0.91 H new ATOM 0 HD2 ARG A 16 8.371 10.266 4.422 1.00 1.39 H new ATOM 0 HD3 ARG A 16 10.048 10.237 4.931 1.00 1.39 H new ATOM 0 HE ARG A 16 9.367 12.601 5.974 1.00 2.20 H new ATOM 0 HH11 ARG A 16 7.631 9.526 5.943 1.00 3.02 H new ATOM 0 HH12 ARG A 16 6.688 9.908 7.387 1.00 3.02 H new ATOM 0 HH21 ARG A 16 8.123 13.097 7.818 1.00 3.93 H new ATOM 0 HH22 ARG A 16 6.965 11.918 8.442 1.00 3.93 H new ATOM 250 N SER A 17 6.729 9.114 3.186 1.00 0.33 N ATOM 251 CA SER A 17 6.294 7.788 3.587 1.00 0.37 C ATOM 252 C SER A 17 4.993 7.880 4.362 1.00 0.39 C ATOM 253 O SER A 17 4.795 8.807 5.145 1.00 0.54 O ATOM 254 CB SER A 17 7.374 7.086 4.412 1.00 0.47 C ATOM 255 OG SER A 17 8.075 8.007 5.232 1.00 0.94 O ATOM 0 H SER A 17 6.353 9.869 3.759 1.00 0.33 H new ATOM 0 HA SER A 17 6.123 7.192 2.691 1.00 0.37 H new ATOM 0 HB2 SER A 17 6.917 6.316 5.034 1.00 0.47 H new ATOM 0 HB3 SER A 17 8.074 6.583 3.745 1.00 0.47 H new ATOM 0 HG SER A 17 8.758 7.531 5.749 1.00 0.94 H new ATOM 261 N LEU A 18 4.109 6.932 4.131 1.00 0.35 N ATOM 262 CA LEU A 18 2.806 6.936 4.770 1.00 0.35 C ATOM 263 C LEU A 18 2.411 5.534 5.200 1.00 0.26 C ATOM 264 O LEU A 18 2.651 4.561 4.487 1.00 0.30 O ATOM 265 CB LEU A 18 1.761 7.560 3.837 1.00 0.46 C ATOM 266 CG LEU A 18 1.988 7.347 2.339 1.00 0.45 C ATOM 267 CD1 LEU A 18 1.489 5.983 1.893 1.00 1.03 C ATOM 268 CD2 LEU A 18 1.315 8.458 1.551 1.00 0.78 C ATOM 0 H LEU A 18 4.269 6.145 3.503 1.00 0.35 H new ATOM 0 HA LEU A 18 2.857 7.547 5.671 1.00 0.35 H new ATOM 0 HB2 LEU A 18 0.783 7.156 4.097 1.00 0.46 H new ATOM 0 HB3 LEU A 18 1.724 8.632 4.030 1.00 0.46 H new ATOM 0 HG LEU A 18 3.060 7.379 2.145 1.00 0.45 H new ATOM 0 HD11 LEU A 18 1.665 5.863 0.824 1.00 1.03 H new ATOM 0 HD12 LEU A 18 2.022 5.204 2.438 1.00 1.03 H new ATOM 0 HD13 LEU A 18 0.421 5.902 2.096 1.00 1.03 H new ATOM 0 HD21 LEU A 18 1.481 8.300 0.485 1.00 0.78 H new ATOM 0 HD22 LEU A 18 0.245 8.453 1.756 1.00 0.78 H new ATOM 0 HD23 LEU A 18 1.736 9.419 1.845 1.00 0.78 H new ATOM 280 N ILE A 19 1.816 5.436 6.375 1.00 0.20 N ATOM 281 CA ILE A 19 1.488 4.148 6.959 1.00 0.19 C ATOM 282 C ILE A 19 0.149 3.658 6.433 1.00 0.17 C ATOM 283 O ILE A 19 -0.837 4.399 6.434 1.00 0.19 O ATOM 284 CB ILE A 19 1.429 4.218 8.499 1.00 0.22 C ATOM 285 CG1 ILE A 19 2.616 5.017 9.048 1.00 0.28 C ATOM 286 CG2 ILE A 19 1.427 2.811 9.086 1.00 0.28 C ATOM 287 CD1 ILE A 19 2.546 5.259 10.541 1.00 0.56 C ATOM 0 H ILE A 19 1.549 6.238 6.946 1.00 0.20 H new ATOM 0 HA ILE A 19 2.278 3.453 6.674 1.00 0.19 H new ATOM 0 HB ILE A 19 0.508 4.725 8.788 1.00 0.22 H new ATOM 0 HG12 ILE A 19 3.539 4.485 8.818 1.00 0.28 H new ATOM 0 HG13 ILE A 19 2.665 5.977 8.535 1.00 0.28 H new ATOM 0 HG21 ILE A 19 1.385 2.871 10.174 1.00 0.28 H new ATOM 0 HG22 ILE A 19 0.558 2.265 8.719 1.00 0.28 H new ATOM 0 HG23 ILE A 19 2.336 2.290 8.786 1.00 0.28 H new ATOM 0 HD11 ILE A 19 3.419 5.830 10.858 1.00 0.56 H new ATOM 0 HD12 ILE A 19 1.641 5.819 10.777 1.00 0.56 H new ATOM 0 HD13 ILE A 19 2.528 4.303 11.064 1.00 0.56 H new ATOM 299 N ILE A 20 0.121 2.418 5.981 1.00 0.15 N ATOM 300 CA ILE A 20 -1.091 1.820 5.456 1.00 0.15 C ATOM 301 C ILE A 20 -1.338 0.463 6.098 1.00 0.15 C ATOM 302 O ILE A 20 -0.484 -0.429 6.047 1.00 0.16 O ATOM 303 CB ILE A 20 -1.010 1.643 3.925 1.00 0.17 C ATOM 304 CG1 ILE A 20 -0.751 2.989 3.252 1.00 0.20 C ATOM 305 CG2 ILE A 20 -2.288 1.016 3.388 1.00 0.20 C ATOM 306 CD1 ILE A 20 -0.458 2.883 1.773 1.00 0.21 C ATOM 0 H ILE A 20 0.933 1.801 5.968 1.00 0.15 H new ATOM 0 HA ILE A 20 -1.915 2.494 5.692 1.00 0.15 H new ATOM 0 HB ILE A 20 -0.181 0.973 3.698 1.00 0.17 H new ATOM 0 HG12 ILE A 20 -1.621 3.630 3.396 1.00 0.20 H new ATOM 0 HG13 ILE A 20 0.090 3.476 3.746 1.00 0.20 H new ATOM 0 HG21 ILE A 20 -2.210 0.900 2.307 1.00 0.20 H new ATOM 0 HG22 ILE A 20 -2.435 0.039 3.848 1.00 0.20 H new ATOM 0 HG23 ILE A 20 -3.136 1.659 3.624 1.00 0.20 H new ATOM 0 HD11 ILE A 20 -0.285 3.878 1.364 1.00 0.21 H new ATOM 0 HD12 ILE A 20 0.429 2.269 1.621 1.00 0.21 H new ATOM 0 HD13 ILE A 20 -1.307 2.425 1.266 1.00 0.21 H new ATOM 318 N ALA A 21 -2.493 0.313 6.722 1.00 0.17 N ATOM 319 CA ALA A 21 -2.898 -0.979 7.244 1.00 0.18 C ATOM 320 C ALA A 21 -3.319 -1.875 6.096 1.00 0.17 C ATOM 321 O ALA A 21 -4.476 -1.865 5.678 1.00 0.20 O ATOM 322 CB ALA A 21 -4.032 -0.838 8.243 1.00 0.22 C ATOM 0 H ALA A 21 -3.163 1.066 6.879 1.00 0.17 H new ATOM 0 HA ALA A 21 -2.051 -1.425 7.765 1.00 0.18 H new ATOM 0 HB1 ALA A 21 -4.313 -1.823 8.616 1.00 0.22 H new ATOM 0 HB2 ALA A 21 -3.708 -0.214 9.076 1.00 0.22 H new ATOM 0 HB3 ALA A 21 -4.891 -0.376 7.756 1.00 0.22 H new ATOM 328 N HIS A 22 -2.367 -2.620 5.569 1.00 0.17 N ATOM 329 CA HIS A 22 -2.626 -3.497 4.444 1.00 0.19 C ATOM 330 C HIS A 22 -3.119 -4.848 4.931 1.00 0.21 C ATOM 331 O HIS A 22 -2.833 -5.248 6.063 1.00 0.21 O ATOM 332 CB HIS A 22 -1.369 -3.674 3.580 1.00 0.22 C ATOM 333 CG HIS A 22 -0.174 -4.211 4.319 1.00 0.21 C ATOM 334 ND1 HIS A 22 -0.056 -5.527 4.716 1.00 0.24 N ATOM 335 CD2 HIS A 22 0.968 -3.601 4.714 1.00 0.24 C ATOM 336 CE1 HIS A 22 1.104 -5.701 5.318 1.00 0.27 C ATOM 337 NE2 HIS A 22 1.746 -4.549 5.330 1.00 0.27 N ATOM 0 H HIS A 22 -1.404 -2.635 5.903 1.00 0.17 H new ATOM 0 HA HIS A 22 -3.400 -3.037 3.830 1.00 0.19 H new ATOM 0 HB2 HIS A 22 -1.603 -4.347 2.755 1.00 0.22 H new ATOM 0 HB3 HIS A 22 -1.107 -2.711 3.141 1.00 0.22 H new ATOM 0 HD1 HIS A 22 -0.757 -6.253 4.567 1.00 0.24 H new ATOM 0 HD2 HIS A 22 1.220 -2.561 4.571 1.00 0.24 H new ATOM 0 HE1 HIS A 22 1.467 -6.630 5.732 1.00 0.27 H new ATOM 346 N GLU A 23 -3.845 -5.542 4.071 1.00 0.26 N ATOM 347 CA GLU A 23 -4.337 -6.876 4.377 1.00 0.31 C ATOM 348 C GLU A 23 -3.182 -7.870 4.499 1.00 0.33 C ATOM 349 O GLU A 23 -2.009 -7.478 4.584 1.00 0.32 O ATOM 350 CB GLU A 23 -5.302 -7.347 3.293 1.00 0.42 C ATOM 351 CG GLU A 23 -4.631 -7.633 1.968 1.00 1.27 C ATOM 352 CD GLU A 23 -5.275 -8.795 1.249 1.00 2.11 C ATOM 353 OE1 GLU A 23 -6.265 -8.581 0.523 1.00 2.23 O ATOM 354 OE2 GLU A 23 -4.804 -9.941 1.434 1.00 3.05 O ATOM 0 H GLU A 23 -4.109 -5.200 3.147 1.00 0.26 H new ATOM 0 HA GLU A 23 -4.861 -6.829 5.332 1.00 0.31 H new ATOM 0 HB2 GLU A 23 -5.809 -8.249 3.636 1.00 0.42 H new ATOM 0 HB3 GLU A 23 -6.069 -6.587 3.146 1.00 0.42 H new ATOM 0 HG2 GLU A 23 -4.679 -6.745 1.338 1.00 1.27 H new ATOM 0 HG3 GLU A 23 -3.576 -7.849 2.135 1.00 1.27 H new ATOM 361 N ALA A 24 -3.517 -9.153 4.496 1.00 0.41 N ATOM 362 CA ALA A 24 -2.522 -10.203 4.613 1.00 0.49 C ATOM 363 C ALA A 24 -1.518 -10.140 3.473 1.00 0.67 C ATOM 364 O ALA A 24 -0.316 -10.207 3.700 1.00 1.50 O ATOM 365 CB ALA A 24 -3.192 -11.566 4.669 1.00 0.56 C ATOM 0 H ALA A 24 -4.476 -9.490 4.413 1.00 0.41 H new ATOM 0 HA ALA A 24 -1.976 -10.048 5.543 1.00 0.49 H new ATOM 0 HB1 ALA A 24 -2.432 -12.342 4.757 1.00 0.56 H new ATOM 0 HB2 ALA A 24 -3.856 -11.610 5.532 1.00 0.56 H new ATOM 0 HB3 ALA A 24 -3.769 -11.725 3.758 1.00 0.56 H new ATOM 371 N ILE A 25 -2.025 -9.971 2.261 1.00 0.48 N ATOM 372 CA ILE A 25 -1.193 -9.895 1.058 1.00 0.48 C ATOM 373 C ILE A 25 -0.654 -11.271 0.675 1.00 0.58 C ATOM 374 O ILE A 25 0.385 -11.709 1.174 1.00 0.63 O ATOM 375 CB ILE A 25 -0.004 -8.917 1.212 1.00 0.41 C ATOM 376 CG1 ILE A 25 -0.497 -7.522 1.601 1.00 0.35 C ATOM 377 CG2 ILE A 25 0.805 -8.847 -0.080 1.00 0.47 C ATOM 378 CD1 ILE A 25 0.615 -6.502 1.706 1.00 0.58 C ATOM 0 H ILE A 25 -3.025 -9.882 2.078 1.00 0.48 H new ATOM 0 HA ILE A 25 -1.844 -9.517 0.270 1.00 0.48 H new ATOM 0 HB ILE A 25 0.640 -9.291 2.007 1.00 0.41 H new ATOM 0 HG12 ILE A 25 -1.224 -7.182 0.863 1.00 0.35 H new ATOM 0 HG13 ILE A 25 -1.017 -7.582 2.557 1.00 0.35 H new ATOM 0 HG21 ILE A 25 1.637 -8.154 0.048 1.00 0.47 H new ATOM 0 HG22 ILE A 25 1.192 -9.837 -0.321 1.00 0.47 H new ATOM 0 HG23 ILE A 25 0.165 -8.500 -0.891 1.00 0.47 H new ATOM 0 HD11 ILE A 25 0.197 -5.535 1.985 1.00 0.58 H new ATOM 0 HD12 ILE A 25 1.330 -6.820 2.464 1.00 0.58 H new ATOM 0 HD13 ILE A 25 1.121 -6.415 0.744 1.00 0.58 H new ATOM 390 N PRO A 26 -1.359 -11.972 -0.223 1.00 0.66 N ATOM 391 CA PRO A 26 -0.935 -13.292 -0.698 1.00 0.77 C ATOM 392 C PRO A 26 0.280 -13.200 -1.619 1.00 0.80 C ATOM 393 O PRO A 26 0.979 -14.187 -1.850 1.00 0.96 O ATOM 394 CB PRO A 26 -2.156 -13.801 -1.469 1.00 0.87 C ATOM 395 CG PRO A 26 -2.865 -12.568 -1.914 1.00 0.97 C ATOM 396 CD PRO A 26 -2.627 -11.538 -0.843 1.00 0.70 C ATOM 0 HA PRO A 26 -0.631 -13.948 0.118 1.00 0.77 H new ATOM 0 HB2 PRO A 26 -1.859 -14.416 -2.319 1.00 0.87 H new ATOM 0 HB3 PRO A 26 -2.794 -14.418 -0.837 1.00 0.87 H new ATOM 0 HG2 PRO A 26 -2.483 -12.225 -2.876 1.00 0.97 H new ATOM 0 HG3 PRO A 26 -3.931 -12.757 -2.043 1.00 0.97 H new ATOM 0 HD2 PRO A 26 -2.546 -10.535 -1.262 1.00 0.70 H new ATOM 0 HD3 PRO A 26 -3.441 -11.517 -0.119 1.00 0.70 H new ATOM 404 N SER A 27 0.529 -11.998 -2.126 1.00 0.72 N ATOM 405 CA SER A 27 1.640 -11.749 -3.032 1.00 0.74 C ATOM 406 C SER A 27 2.973 -11.792 -2.289 1.00 0.73 C ATOM 407 O SER A 27 4.003 -12.144 -2.861 1.00 0.80 O ATOM 408 CB SER A 27 1.455 -10.387 -3.698 1.00 0.73 C ATOM 409 OG SER A 27 0.158 -10.270 -4.256 1.00 1.10 O ATOM 0 H SER A 27 -0.033 -11.172 -1.920 1.00 0.72 H new ATOM 0 HA SER A 27 1.653 -12.530 -3.792 1.00 0.74 H new ATOM 0 HB2 SER A 27 1.613 -9.595 -2.966 1.00 0.73 H new ATOM 0 HB3 SER A 27 2.204 -10.254 -4.478 1.00 0.73 H new ATOM 0 HG SER A 27 0.061 -9.390 -4.676 1.00 1.10 H new ATOM 415 N ALA A 28 2.947 -11.432 -1.013 1.00 0.69 N ATOM 416 CA ALA A 28 4.157 -11.422 -0.200 1.00 0.74 C ATOM 417 C ALA A 28 4.073 -12.472 0.900 1.00 0.79 C ATOM 418 O ALA A 28 5.012 -12.647 1.682 1.00 0.89 O ATOM 419 CB ALA A 28 4.383 -10.041 0.395 1.00 0.72 C ATOM 0 H ALA A 28 2.103 -11.143 -0.518 1.00 0.69 H new ATOM 0 HA ALA A 28 5.005 -11.666 -0.840 1.00 0.74 H new ATOM 0 HB1 ALA A 28 5.290 -10.049 0.999 1.00 0.72 H new ATOM 0 HB2 ALA A 28 4.489 -9.312 -0.408 1.00 0.72 H new ATOM 0 HB3 ALA A 28 3.532 -9.771 1.021 1.00 0.72 H new ATOM 425 N GLN A 29 2.936 -13.168 0.940 1.00 0.77 N ATOM 426 CA GLN A 29 2.681 -14.220 1.925 1.00 0.82 C ATOM 427 C GLN A 29 2.756 -13.675 3.352 1.00 0.81 C ATOM 428 O GLN A 29 3.185 -14.369 4.276 1.00 0.96 O ATOM 429 CB GLN A 29 3.653 -15.395 1.749 1.00 0.99 C ATOM 430 CG GLN A 29 3.492 -16.136 0.426 1.00 1.21 C ATOM 431 CD GLN A 29 4.264 -15.498 -0.718 1.00 1.37 C ATOM 432 OE1 GLN A 29 5.350 -14.948 -0.529 1.00 2.21 O ATOM 433 NE2 GLN A 29 3.697 -15.550 -1.910 1.00 1.29 N ATOM 0 H GLN A 29 2.165 -13.018 0.289 1.00 0.77 H new ATOM 0 HA GLN A 29 1.669 -14.586 1.753 1.00 0.82 H new ATOM 0 HB2 GLN A 29 4.675 -15.023 1.824 1.00 0.99 H new ATOM 0 HB3 GLN A 29 3.509 -16.099 2.569 1.00 0.99 H new ATOM 0 HG2 GLN A 29 3.827 -17.166 0.551 1.00 1.21 H new ATOM 0 HG3 GLN A 29 2.434 -16.174 0.165 1.00 1.21 H new ATOM 0 HE21 GLN A 29 2.797 -16.015 -2.027 1.00 1.29 H new ATOM 0 HE22 GLN A 29 4.160 -15.125 -2.714 1.00 1.29 H new ATOM 442 N TRP A 30 2.310 -12.440 3.527 1.00 0.70 N ATOM 443 CA TRP A 30 2.303 -11.802 4.838 1.00 0.73 C ATOM 444 C TRP A 30 0.994 -12.092 5.570 1.00 0.73 C ATOM 445 O TRP A 30 0.075 -12.698 5.011 1.00 1.02 O ATOM 446 CB TRP A 30 2.521 -10.291 4.717 1.00 0.70 C ATOM 447 CG TRP A 30 3.914 -9.912 4.314 1.00 0.74 C ATOM 448 CD1 TRP A 30 5.015 -10.719 4.305 1.00 0.95 C ATOM 449 CD2 TRP A 30 4.359 -8.621 3.882 1.00 0.65 C ATOM 450 NE1 TRP A 30 6.114 -10.014 3.881 1.00 0.94 N ATOM 451 CE2 TRP A 30 5.739 -8.722 3.618 1.00 0.75 C ATOM 452 CE3 TRP A 30 3.725 -7.393 3.690 1.00 0.64 C ATOM 453 CZ2 TRP A 30 6.492 -7.640 3.171 1.00 0.74 C ATOM 454 CZ3 TRP A 30 4.474 -6.318 3.248 1.00 0.72 C ATOM 455 CH2 TRP A 30 5.846 -6.448 2.994 1.00 0.72 C ATOM 0 H TRP A 30 1.946 -11.856 2.774 1.00 0.70 H new ATOM 0 HA TRP A 30 3.127 -12.219 5.417 1.00 0.73 H new ATOM 0 HB2 TRP A 30 1.819 -9.889 3.986 1.00 0.70 H new ATOM 0 HB3 TRP A 30 2.289 -9.822 5.673 1.00 0.70 H new ATOM 0 HD1 TRP A 30 5.021 -11.761 4.590 1.00 0.95 H new ATOM 0 HE1 TRP A 30 7.056 -10.390 3.778 1.00 0.94 H new ATOM 0 HE3 TRP A 30 2.668 -7.284 3.883 1.00 0.64 H new ATOM 0 HZ2 TRP A 30 7.549 -7.739 2.971 1.00 0.74 H new ATOM 0 HZ3 TRP A 30 3.994 -5.363 3.096 1.00 0.72 H new ATOM 0 HH2 TRP A 30 6.404 -5.589 2.652 1.00 0.72 H new ATOM 466 N GLY A 31 0.923 -11.672 6.823 1.00 0.62 N ATOM 467 CA GLY A 31 -0.242 -11.965 7.638 1.00 0.71 C ATOM 468 C GLY A 31 -0.934 -10.720 8.163 1.00 0.78 C ATOM 469 O GLY A 31 -1.442 -10.726 9.284 1.00 1.67 O ATOM 0 H GLY A 31 1.650 -11.133 7.293 1.00 0.62 H new ATOM 0 HA2 GLY A 31 -0.952 -12.546 7.050 1.00 0.71 H new ATOM 0 HA3 GLY A 31 0.059 -12.588 8.480 1.00 0.71 H new ATOM 473 N ALA A 32 -0.945 -9.659 7.348 1.00 0.52 N ATOM 474 CA ALA A 32 -1.642 -8.403 7.667 1.00 0.41 C ATOM 475 C ALA A 32 -0.974 -7.639 8.808 1.00 0.42 C ATOM 476 O ALA A 32 -0.738 -8.179 9.886 1.00 0.57 O ATOM 477 CB ALA A 32 -3.113 -8.653 7.982 1.00 0.44 C ATOM 0 H ALA A 32 -0.470 -9.645 6.445 1.00 0.52 H new ATOM 0 HA ALA A 32 -1.577 -7.778 6.776 1.00 0.41 H new ATOM 0 HB1 ALA A 32 -3.601 -7.707 8.214 1.00 0.44 H new ATOM 0 HB2 ALA A 32 -3.597 -9.110 7.119 1.00 0.44 H new ATOM 0 HB3 ALA A 32 -3.193 -9.322 8.839 1.00 0.44 H new ATOM 483 N MET A 33 -0.680 -6.369 8.555 1.00 0.33 N ATOM 484 CA MET A 33 -0.031 -5.505 9.540 1.00 0.32 C ATOM 485 C MET A 33 -0.005 -4.066 9.046 1.00 0.27 C ATOM 486 O MET A 33 0.064 -3.815 7.839 1.00 0.26 O ATOM 487 CB MET A 33 1.395 -5.990 9.854 1.00 0.39 C ATOM 488 CG MET A 33 2.249 -6.252 8.623 1.00 0.49 C ATOM 489 SD MET A 33 3.902 -6.844 9.033 1.00 0.56 S ATOM 490 CE MET A 33 4.484 -7.376 7.423 1.00 0.84 C ATOM 0 H MET A 33 -0.882 -5.909 7.667 1.00 0.33 H new ATOM 0 HA MET A 33 -0.611 -5.551 10.462 1.00 0.32 H new ATOM 0 HB2 MET A 33 1.892 -5.245 10.475 1.00 0.39 H new ATOM 0 HB3 MET A 33 1.334 -6.906 10.442 1.00 0.39 H new ATOM 0 HG2 MET A 33 1.751 -6.987 7.991 1.00 0.49 H new ATOM 0 HG3 MET A 33 2.331 -5.334 8.041 1.00 0.49 H new ATOM 0 HE1 MET A 33 5.521 -7.702 7.501 1.00 0.84 H new ATOM 0 HE2 MET A 33 3.869 -8.203 7.069 1.00 0.84 H new ATOM 0 HE3 MET A 33 4.416 -6.546 6.719 1.00 0.84 H new ATOM 500 N THR A 34 -0.082 -3.131 9.978 1.00 0.28 N ATOM 501 CA THR A 34 -0.055 -1.716 9.653 1.00 0.27 C ATOM 502 C THR A 34 1.380 -1.274 9.375 1.00 0.25 C ATOM 503 O THR A 34 2.176 -1.093 10.295 1.00 0.31 O ATOM 504 CB THR A 34 -0.651 -0.881 10.805 1.00 0.35 C ATOM 505 OG1 THR A 34 -1.859 -1.496 11.275 1.00 0.75 O ATOM 506 CG2 THR A 34 -0.954 0.536 10.350 1.00 0.46 C ATOM 0 H THR A 34 -0.164 -3.330 10.975 1.00 0.28 H new ATOM 0 HA THR A 34 -0.660 -1.553 8.761 1.00 0.27 H new ATOM 0 HB THR A 34 0.083 -0.840 11.610 1.00 0.35 H new ATOM 0 HG1 THR A 34 -2.233 -0.964 12.008 1.00 0.75 H new ATOM 0 HG21 THR A 34 -1.373 1.103 11.181 1.00 0.46 H new ATOM 0 HG22 THR A 34 -0.035 1.014 10.012 1.00 0.46 H new ATOM 0 HG23 THR A 34 -1.672 0.509 9.530 1.00 0.46 H new ATOM 514 N MET A 35 1.713 -1.125 8.103 1.00 0.21 N ATOM 515 CA MET A 35 3.081 -0.827 7.710 1.00 0.24 C ATOM 516 C MET A 35 3.154 0.445 6.880 1.00 0.21 C ATOM 517 O MET A 35 2.257 0.736 6.093 1.00 0.29 O ATOM 518 CB MET A 35 3.666 -2.007 6.934 1.00 0.31 C ATOM 519 CG MET A 35 5.041 -1.740 6.344 1.00 1.05 C ATOM 520 SD MET A 35 5.852 -3.251 5.801 1.00 1.60 S ATOM 521 CE MET A 35 6.100 -4.051 7.383 1.00 1.45 C ATOM 0 H MET A 35 1.057 -1.205 7.326 1.00 0.21 H new ATOM 0 HA MET A 35 3.669 -0.665 8.613 1.00 0.24 H new ATOM 0 HB2 MET A 35 3.728 -2.870 7.597 1.00 0.31 H new ATOM 0 HB3 MET A 35 2.982 -2.273 6.128 1.00 0.31 H new ATOM 0 HG2 MET A 35 4.946 -1.057 5.500 1.00 1.05 H new ATOM 0 HG3 MET A 35 5.663 -1.243 7.088 1.00 1.05 H new ATOM 0 HE1 MET A 35 6.906 -4.780 7.300 1.00 1.45 H new ATOM 0 HE2 MET A 35 6.362 -3.303 8.132 1.00 1.45 H new ATOM 0 HE3 MET A 35 5.182 -4.558 7.682 1.00 1.45 H new ATOM 531 N GLU A 36 4.222 1.196 7.081 1.00 0.24 N ATOM 532 CA GLU A 36 4.455 2.438 6.364 1.00 0.26 C ATOM 533 C GLU A 36 5.107 2.166 5.006 1.00 0.25 C ATOM 534 O GLU A 36 6.058 1.388 4.909 1.00 0.34 O ATOM 535 CB GLU A 36 5.347 3.339 7.218 1.00 0.35 C ATOM 536 CG GLU A 36 5.646 4.692 6.611 1.00 0.46 C ATOM 537 CD GLU A 36 6.542 5.515 7.506 1.00 0.63 C ATOM 538 OE1 GLU A 36 7.768 5.279 7.502 1.00 1.00 O ATOM 539 OE2 GLU A 36 6.027 6.389 8.229 1.00 0.89 O ATOM 0 H GLU A 36 4.956 0.961 7.749 1.00 0.24 H new ATOM 0 HA GLU A 36 3.503 2.935 6.179 1.00 0.26 H new ATOM 0 HB2 GLU A 36 4.869 3.488 8.186 1.00 0.35 H new ATOM 0 HB3 GLU A 36 6.289 2.823 7.404 1.00 0.35 H new ATOM 0 HG2 GLU A 36 6.123 4.559 5.640 1.00 0.46 H new ATOM 0 HG3 GLU A 36 4.713 5.228 6.437 1.00 0.46 H new ATOM 546 N PHE A 37 4.582 2.800 3.966 1.00 0.21 N ATOM 547 CA PHE A 37 5.113 2.659 2.615 1.00 0.20 C ATOM 548 C PHE A 37 5.771 3.958 2.173 1.00 0.23 C ATOM 549 O PHE A 37 5.317 5.043 2.536 1.00 0.37 O ATOM 550 CB PHE A 37 3.995 2.294 1.630 1.00 0.24 C ATOM 551 CG PHE A 37 3.421 0.923 1.846 1.00 0.21 C ATOM 552 CD1 PHE A 37 2.470 0.701 2.827 1.00 0.26 C ATOM 553 CD2 PHE A 37 3.832 -0.144 1.064 1.00 0.28 C ATOM 554 CE1 PHE A 37 1.943 -0.559 3.028 1.00 0.25 C ATOM 555 CE2 PHE A 37 3.309 -1.407 1.260 1.00 0.31 C ATOM 556 CZ PHE A 37 2.361 -1.614 2.242 1.00 0.25 C ATOM 0 H PHE A 37 3.779 3.425 4.034 1.00 0.21 H new ATOM 0 HA PHE A 37 5.854 1.860 2.622 1.00 0.20 H new ATOM 0 HB2 PHE A 37 3.195 3.030 1.714 1.00 0.24 H new ATOM 0 HB3 PHE A 37 4.383 2.359 0.614 1.00 0.24 H new ATOM 0 HD1 PHE A 37 2.136 1.523 3.442 1.00 0.26 H new ATOM 0 HD2 PHE A 37 4.570 0.014 0.292 1.00 0.28 H new ATOM 0 HE1 PHE A 37 1.204 -0.719 3.799 1.00 0.25 H new ATOM 0 HE2 PHE A 37 3.641 -2.231 0.646 1.00 0.31 H new ATOM 0 HZ PHE A 37 1.947 -2.600 2.395 1.00 0.25 H new ATOM 566 N ALA A 38 6.838 3.846 1.396 1.00 0.19 N ATOM 567 CA ALA A 38 7.548 5.019 0.900 1.00 0.21 C ATOM 568 C ALA A 38 6.854 5.569 -0.337 1.00 0.24 C ATOM 569 O ALA A 38 6.352 4.805 -1.156 1.00 0.34 O ATOM 570 CB ALA A 38 8.998 4.672 0.594 1.00 0.28 C ATOM 0 H ALA A 38 7.233 2.955 1.094 1.00 0.19 H new ATOM 0 HA ALA A 38 7.537 5.788 1.672 1.00 0.21 H new ATOM 0 HB1 ALA A 38 9.514 5.558 0.225 1.00 0.28 H new ATOM 0 HB2 ALA A 38 9.487 4.319 1.502 1.00 0.28 H new ATOM 0 HB3 ALA A 38 9.033 3.890 -0.164 1.00 0.28 H new ATOM 576 N ALA A 39 6.821 6.890 -0.461 1.00 0.26 N ATOM 577 CA ALA A 39 6.157 7.539 -1.583 1.00 0.35 C ATOM 578 C ALA A 39 6.864 7.226 -2.896 1.00 0.42 C ATOM 579 O ALA A 39 8.092 7.139 -2.939 1.00 0.56 O ATOM 580 CB ALA A 39 6.105 9.046 -1.367 1.00 0.60 C ATOM 0 H ALA A 39 7.248 7.534 0.205 1.00 0.26 H new ATOM 0 HA ALA A 39 5.140 7.151 -1.641 1.00 0.35 H new ATOM 0 HB1 ALA A 39 5.606 9.518 -2.213 1.00 0.60 H new ATOM 0 HB2 ALA A 39 5.553 9.264 -0.453 1.00 0.60 H new ATOM 0 HB3 ALA A 39 7.119 9.436 -1.280 1.00 0.60 H new ATOM 586 N PRO A 40 6.095 7.043 -3.980 1.00 0.60 N ATOM 587 CA PRO A 40 6.651 6.817 -5.316 1.00 0.90 C ATOM 588 C PRO A 40 7.537 7.979 -5.758 1.00 0.96 C ATOM 589 O PRO A 40 7.344 9.116 -5.320 1.00 0.80 O ATOM 590 CB PRO A 40 5.413 6.716 -6.217 1.00 1.10 C ATOM 591 CG PRO A 40 4.294 6.373 -5.298 1.00 1.00 C ATOM 592 CD PRO A 40 4.623 7.026 -3.986 1.00 0.71 C ATOM 0 HA PRO A 40 7.284 5.930 -5.353 1.00 0.90 H new ATOM 0 HB2 PRO A 40 5.224 7.656 -6.735 1.00 1.10 H new ATOM 0 HB3 PRO A 40 5.543 5.951 -6.983 1.00 1.10 H new ATOM 0 HG2 PRO A 40 3.343 6.737 -5.688 1.00 1.00 H new ATOM 0 HG3 PRO A 40 4.199 5.293 -5.184 1.00 1.00 H new ATOM 0 HD2 PRO A 40 4.208 8.032 -3.921 1.00 0.71 H new ATOM 0 HD3 PRO A 40 4.223 6.462 -3.144 1.00 0.71 H new ATOM 600 N PRO A 41 8.509 7.717 -6.644 1.00 1.32 N ATOM 601 CA PRO A 41 9.467 8.736 -7.101 1.00 1.56 C ATOM 602 C PRO A 41 8.791 9.902 -7.827 1.00 1.53 C ATOM 603 O PRO A 41 9.384 10.970 -7.997 1.00 1.74 O ATOM 604 CB PRO A 41 10.384 7.969 -8.061 1.00 1.94 C ATOM 605 CG PRO A 41 9.608 6.761 -8.459 1.00 2.05 C ATOM 606 CD PRO A 41 8.762 6.407 -7.272 1.00 1.62 C ATOM 0 HA PRO A 41 9.992 9.194 -6.263 1.00 1.56 H new ATOM 0 HB2 PRO A 41 10.641 8.576 -8.929 1.00 1.94 H new ATOM 0 HB3 PRO A 41 11.320 7.694 -7.576 1.00 1.94 H new ATOM 0 HG2 PRO A 41 8.989 6.965 -9.333 1.00 2.05 H new ATOM 0 HG3 PRO A 41 10.273 5.939 -8.724 1.00 2.05 H new ATOM 0 HD2 PRO A 41 7.835 5.916 -7.569 1.00 1.62 H new ATOM 0 HD3 PRO A 41 9.280 5.728 -6.595 1.00 1.62 H new ATOM 614 N ALA A 42 7.546 9.696 -8.235 1.00 1.33 N ATOM 615 CA ALA A 42 6.795 10.711 -8.958 1.00 1.29 C ATOM 616 C ALA A 42 6.024 11.609 -7.997 1.00 1.14 C ATOM 617 O ALA A 42 5.570 12.693 -8.372 1.00 1.25 O ATOM 618 CB ALA A 42 5.842 10.051 -9.943 1.00 1.28 C ATOM 0 H ALA A 42 7.033 8.829 -8.076 1.00 1.33 H new ATOM 0 HA ALA A 42 7.501 11.333 -9.508 1.00 1.29 H new ATOM 0 HB1 ALA A 42 5.284 10.819 -10.480 1.00 1.28 H new ATOM 0 HB2 ALA A 42 6.411 9.452 -10.654 1.00 1.28 H new ATOM 0 HB3 ALA A 42 5.147 9.409 -9.402 1.00 1.28 H new ATOM 624 N GLY A 43 5.882 11.158 -6.759 1.00 0.93 N ATOM 625 CA GLY A 43 5.134 11.905 -5.781 1.00 0.86 C ATOM 626 C GLY A 43 3.870 11.187 -5.381 1.00 0.66 C ATOM 627 O GLY A 43 3.647 10.038 -5.771 1.00 0.67 O ATOM 0 H GLY A 43 6.276 10.282 -6.417 1.00 0.93 H new ATOM 0 HA2 GLY A 43 5.753 12.072 -4.899 1.00 0.86 H new ATOM 0 HA3 GLY A 43 4.883 12.886 -6.185 1.00 0.86 H new ATOM 631 N LEU A 44 3.047 11.860 -4.608 1.00 0.62 N ATOM 632 CA LEU A 44 1.800 11.281 -4.137 1.00 0.50 C ATOM 633 C LEU A 44 0.596 11.928 -4.816 1.00 0.54 C ATOM 634 O LEU A 44 0.544 13.147 -4.993 1.00 0.61 O ATOM 635 CB LEU A 44 1.672 11.430 -2.621 1.00 0.59 C ATOM 636 CG LEU A 44 2.749 10.715 -1.803 1.00 0.63 C ATOM 637 CD1 LEU A 44 2.692 11.153 -0.346 1.00 0.97 C ATOM 638 CD2 LEU A 44 2.571 9.206 -1.916 1.00 0.87 C ATOM 0 H LEU A 44 3.216 12.814 -4.289 1.00 0.62 H new ATOM 0 HA LEU A 44 1.817 10.222 -4.393 1.00 0.50 H new ATOM 0 HB2 LEU A 44 1.695 12.491 -2.373 1.00 0.59 H new ATOM 0 HB3 LEU A 44 0.696 11.052 -2.316 1.00 0.59 H new ATOM 0 HG LEU A 44 3.728 10.983 -2.200 1.00 0.63 H new ATOM 0 HD11 LEU A 44 3.465 10.634 0.220 1.00 0.97 H new ATOM 0 HD12 LEU A 44 2.856 12.229 -0.283 1.00 0.97 H new ATOM 0 HD13 LEU A 44 1.714 10.910 0.069 1.00 0.97 H new ATOM 0 HD21 LEU A 44 3.342 8.704 -1.331 1.00 0.87 H new ATOM 0 HD22 LEU A 44 1.588 8.926 -1.537 1.00 0.87 H new ATOM 0 HD23 LEU A 44 2.656 8.907 -2.961 1.00 0.87 H new ATOM 650 N PRO A 45 -0.377 11.101 -5.212 1.00 0.54 N ATOM 651 CA PRO A 45 -1.650 11.559 -5.749 1.00 0.61 C ATOM 652 C PRO A 45 -2.652 11.858 -4.647 1.00 0.56 C ATOM 653 O PRO A 45 -2.300 11.944 -3.467 1.00 0.51 O ATOM 654 CB PRO A 45 -2.115 10.371 -6.584 1.00 0.69 C ATOM 655 CG PRO A 45 -1.531 9.170 -5.917 1.00 0.64 C ATOM 656 CD PRO A 45 -0.304 9.633 -5.163 1.00 0.54 C ATOM 0 HA PRO A 45 -1.557 12.486 -6.314 1.00 0.61 H new ATOM 0 HB2 PRO A 45 -3.203 10.314 -6.615 1.00 0.69 H new ATOM 0 HB3 PRO A 45 -1.770 10.455 -7.615 1.00 0.69 H new ATOM 0 HG2 PRO A 45 -2.253 8.718 -5.237 1.00 0.64 H new ATOM 0 HG3 PRO A 45 -1.267 8.411 -6.653 1.00 0.64 H new ATOM 0 HD2 PRO A 45 -0.308 9.269 -4.136 1.00 0.54 H new ATOM 0 HD3 PRO A 45 0.611 9.265 -5.628 1.00 0.54 H new ATOM 664 N GLN A 46 -3.899 12.010 -5.042 1.00 0.62 N ATOM 665 CA GLN A 46 -4.970 12.298 -4.118 1.00 0.61 C ATOM 666 C GLN A 46 -5.992 11.165 -4.127 1.00 0.57 C ATOM 667 O GLN A 46 -6.223 10.532 -5.160 1.00 0.64 O ATOM 668 CB GLN A 46 -5.640 13.629 -4.481 1.00 0.79 C ATOM 669 CG GLN A 46 -6.418 13.621 -5.795 1.00 1.44 C ATOM 670 CD GLN A 46 -5.547 13.462 -7.027 1.00 1.70 C ATOM 671 OE1 GLN A 46 -5.371 12.226 -7.475 1.00 2.12 O flip ATOM 672 NE2 GLN A 46 -5.050 14.442 -7.578 1.00 1.82 N flip ATOM 0 H GLN A 46 -4.196 11.937 -6.015 1.00 0.62 H new ATOM 0 HA GLN A 46 -4.555 12.382 -3.114 1.00 0.61 H new ATOM 0 HB2 GLN A 46 -6.319 13.909 -3.675 1.00 0.79 H new ATOM 0 HB3 GLN A 46 -4.873 14.402 -4.534 1.00 0.79 H new ATOM 0 HG2 GLN A 46 -7.145 12.810 -5.770 1.00 1.44 H new ATOM 0 HG3 GLN A 46 -6.981 14.551 -5.878 1.00 1.44 H new ATOM 0 HE21 GLN A 46 -5.211 15.376 -7.200 1.00 1.82 H new ATOM 0 HE22 GLN A 46 -4.477 14.322 -8.413 1.00 1.82 H new ATOM 681 N GLY A 47 -6.584 10.907 -2.973 1.00 0.57 N ATOM 682 CA GLY A 47 -7.572 9.854 -2.862 1.00 0.60 C ATOM 683 C GLY A 47 -7.080 8.714 -1.998 1.00 0.55 C ATOM 684 O GLY A 47 -7.647 7.623 -2.009 1.00 0.63 O ATOM 0 H GLY A 47 -6.397 11.411 -2.106 1.00 0.57 H new ATOM 0 HA2 GLY A 47 -8.491 10.260 -2.440 1.00 0.60 H new ATOM 0 HA3 GLY A 47 -7.817 9.478 -3.856 1.00 0.60 H new ATOM 688 N LEU A 48 -6.020 8.977 -1.245 1.00 0.47 N ATOM 689 CA LEU A 48 -5.378 7.966 -0.433 1.00 0.49 C ATOM 690 C LEU A 48 -5.084 8.477 0.978 1.00 0.38 C ATOM 691 O LEU A 48 -4.003 8.240 1.516 1.00 0.47 O ATOM 692 CB LEU A 48 -4.080 7.528 -1.122 1.00 0.64 C ATOM 693 CG LEU A 48 -3.281 8.632 -1.846 1.00 0.64 C ATOM 694 CD1 LEU A 48 -2.862 9.756 -0.906 1.00 0.59 C ATOM 695 CD2 LEU A 48 -2.055 8.035 -2.504 1.00 1.06 C ATOM 0 H LEU A 48 -5.586 9.898 -1.184 1.00 0.47 H new ATOM 0 HA LEU A 48 -6.054 7.117 -0.333 1.00 0.49 H new ATOM 0 HB2 LEU A 48 -3.432 7.073 -0.373 1.00 0.64 H new ATOM 0 HB3 LEU A 48 -4.323 6.751 -1.847 1.00 0.64 H new ATOM 0 HG LEU A 48 -3.938 9.063 -2.601 1.00 0.64 H new ATOM 0 HD11 LEU A 48 -2.303 10.507 -1.464 1.00 0.59 H new ATOM 0 HD12 LEU A 48 -3.749 10.214 -0.469 1.00 0.59 H new ATOM 0 HD13 LEU A 48 -2.234 9.351 -0.112 1.00 0.59 H new ATOM 0 HD21 LEU A 48 -1.496 8.820 -3.013 1.00 1.06 H new ATOM 0 HD22 LEU A 48 -1.423 7.574 -1.745 1.00 1.06 H new ATOM 0 HD23 LEU A 48 -2.362 7.280 -3.228 1.00 1.06 H new ATOM 707 N LYS A 49 -6.052 9.135 1.599 1.00 0.32 N ATOM 708 CA LYS A 49 -5.813 9.734 2.905 1.00 0.34 C ATOM 709 C LYS A 49 -6.267 8.808 4.025 1.00 0.29 C ATOM 710 O LYS A 49 -7.002 7.849 3.789 1.00 0.27 O ATOM 711 CB LYS A 49 -6.501 11.095 3.037 1.00 0.48 C ATOM 712 CG LYS A 49 -8.014 11.053 2.925 1.00 1.15 C ATOM 713 CD LYS A 49 -8.638 12.357 3.402 1.00 1.58 C ATOM 714 CE LYS A 49 -8.137 13.558 2.609 1.00 2.11 C ATOM 715 NZ LYS A 49 -8.719 14.834 3.108 1.00 3.00 N ATOM 0 H LYS A 49 -6.993 9.267 1.229 1.00 0.32 H new ATOM 0 HA LYS A 49 -4.738 9.888 2.993 1.00 0.34 H new ATOM 0 HB2 LYS A 49 -6.233 11.531 4.000 1.00 0.48 H new ATOM 0 HB3 LYS A 49 -6.111 11.760 2.267 1.00 0.48 H new ATOM 0 HG2 LYS A 49 -8.300 10.868 1.890 1.00 1.15 H new ATOM 0 HG3 LYS A 49 -8.402 10.224 3.516 1.00 1.15 H new ATOM 0 HD2 LYS A 49 -9.723 12.292 3.314 1.00 1.58 H new ATOM 0 HD3 LYS A 49 -8.412 12.501 4.458 1.00 1.58 H new ATOM 0 HE2 LYS A 49 -7.050 13.606 2.671 1.00 2.11 H new ATOM 0 HE3 LYS A 49 -8.391 13.430 1.557 1.00 2.11 H new ATOM 0 HZ1 LYS A 49 -8.354 15.627 2.543 1.00 3.00 H new ATOM 0 HZ2 LYS A 49 -9.755 14.799 3.026 1.00 3.00 H new ATOM 0 HZ3 LYS A 49 -8.456 14.969 4.105 1.00 3.00 H new ATOM 729 N ALA A 50 -5.805 9.104 5.239 1.00 0.31 N ATOM 730 CA ALA A 50 -6.101 8.293 6.414 1.00 0.30 C ATOM 731 C ALA A 50 -7.588 7.988 6.532 1.00 0.29 C ATOM 732 O ALA A 50 -8.394 8.874 6.816 1.00 0.35 O ATOM 733 CB ALA A 50 -5.614 9.002 7.665 1.00 0.37 C ATOM 0 H ALA A 50 -5.215 9.913 5.433 1.00 0.31 H new ATOM 0 HA ALA A 50 -5.578 7.343 6.304 1.00 0.30 H new ATOM 0 HB1 ALA A 50 -5.838 8.391 8.540 1.00 0.37 H new ATOM 0 HB2 ALA A 50 -4.538 9.159 7.598 1.00 0.37 H new ATOM 0 HB3 ALA A 50 -6.117 9.965 7.756 1.00 0.37 H new ATOM 739 N GLY A 51 -7.942 6.732 6.314 1.00 0.27 N ATOM 740 CA GLY A 51 -9.327 6.334 6.400 1.00 0.30 C ATOM 741 C GLY A 51 -9.863 5.791 5.090 1.00 0.29 C ATOM 742 O GLY A 51 -10.972 5.258 5.044 1.00 0.38 O ATOM 0 H GLY A 51 -7.293 5.981 6.079 1.00 0.27 H new ATOM 0 HA2 GLY A 51 -9.435 5.575 7.174 1.00 0.30 H new ATOM 0 HA3 GLY A 51 -9.928 7.190 6.707 1.00 0.30 H new ATOM 746 N ASP A 52 -9.095 5.931 4.020 1.00 0.24 N ATOM 747 CA ASP A 52 -9.507 5.395 2.728 1.00 0.25 C ATOM 748 C ASP A 52 -8.946 4.013 2.510 1.00 0.24 C ATOM 749 O ASP A 52 -7.950 3.628 3.121 1.00 0.28 O ATOM 750 CB ASP A 52 -9.057 6.277 1.564 1.00 0.28 C ATOM 751 CG ASP A 52 -9.936 7.497 1.371 1.00 0.38 C ATOM 752 OD1 ASP A 52 -11.161 7.339 1.186 1.00 0.53 O ATOM 753 OD2 ASP A 52 -9.402 8.628 1.402 1.00 0.48 O ATOM 0 H ASP A 52 -8.192 6.406 4.018 1.00 0.24 H new ATOM 0 HA ASP A 52 -10.596 5.363 2.751 1.00 0.25 H new ATOM 0 HB2 ASP A 52 -8.030 6.599 1.736 1.00 0.28 H new ATOM 0 HB3 ASP A 52 -9.057 5.687 0.647 1.00 0.28 H new ATOM 758 N ARG A 53 -9.590 3.272 1.633 1.00 0.27 N ATOM 759 CA ARG A 53 -9.074 2.004 1.193 1.00 0.31 C ATOM 760 C ARG A 53 -8.606 2.142 -0.246 1.00 0.31 C ATOM 761 O ARG A 53 -9.343 2.628 -1.098 1.00 0.50 O ATOM 762 CB ARG A 53 -10.138 0.918 1.327 1.00 0.45 C ATOM 763 CG ARG A 53 -9.642 -0.456 0.915 1.00 0.75 C ATOM 764 CD ARG A 53 -10.561 -1.563 1.401 1.00 1.03 C ATOM 765 NE ARG A 53 -10.278 -2.841 0.745 1.00 1.87 N ATOM 766 CZ ARG A 53 -9.956 -3.967 1.388 1.00 2.33 C ATOM 767 NH1 ARG A 53 -9.856 -3.981 2.713 1.00 2.43 N ATOM 768 NH2 ARG A 53 -9.738 -5.081 0.698 1.00 3.26 N ATOM 0 H ARG A 53 -10.480 3.534 1.210 1.00 0.27 H new ATOM 0 HA ARG A 53 -8.230 1.709 1.817 1.00 0.31 H new ATOM 0 HB2 ARG A 53 -10.480 0.879 2.361 1.00 0.45 H new ATOM 0 HB3 ARG A 53 -11.000 1.185 0.716 1.00 0.45 H new ATOM 0 HG2 ARG A 53 -9.562 -0.502 -0.171 1.00 0.75 H new ATOM 0 HG3 ARG A 53 -8.641 -0.615 1.315 1.00 0.75 H new ATOM 0 HD2 ARG A 53 -10.451 -1.677 2.479 1.00 1.03 H new ATOM 0 HD3 ARG A 53 -11.597 -1.282 1.214 1.00 1.03 H new ATOM 0 HE ARG A 53 -10.330 -2.874 -0.273 1.00 1.87 H new ATOM 0 HH11 ARG A 53 -10.026 -3.128 3.246 1.00 2.43 H new ATOM 0 HH12 ARG A 53 -9.610 -4.845 3.197 1.00 2.43 H new ATOM 0 HH21 ARG A 53 -9.817 -5.075 -0.319 1.00 3.26 H new ATOM 0 HH22 ARG A 53 -9.492 -5.943 1.185 1.00 3.26 H new ATOM 782 N VAL A 54 -7.376 1.742 -0.504 1.00 0.19 N ATOM 783 CA VAL A 54 -6.781 1.875 -1.824 1.00 0.19 C ATOM 784 C VAL A 54 -6.164 0.559 -2.268 1.00 0.15 C ATOM 785 O VAL A 54 -5.819 -0.288 -1.441 1.00 0.19 O ATOM 786 CB VAL A 54 -5.702 2.981 -1.844 1.00 0.23 C ATOM 787 CG1 VAL A 54 -6.346 4.356 -1.767 1.00 0.30 C ATOM 788 CG2 VAL A 54 -4.731 2.785 -0.694 1.00 0.25 C ATOM 0 H VAL A 54 -6.762 1.317 0.191 1.00 0.19 H new ATOM 0 HA VAL A 54 -7.577 2.152 -2.515 1.00 0.19 H new ATOM 0 HB VAL A 54 -5.151 2.913 -2.782 1.00 0.23 H new ATOM 0 HG11 VAL A 54 -5.571 5.122 -1.782 1.00 0.30 H new ATOM 0 HG12 VAL A 54 -7.010 4.495 -2.620 1.00 0.30 H new ATOM 0 HG13 VAL A 54 -6.919 4.438 -0.844 1.00 0.30 H new ATOM 0 HG21 VAL A 54 -3.975 3.570 -0.718 1.00 0.25 H new ATOM 0 HG22 VAL A 54 -5.272 2.831 0.251 1.00 0.25 H new ATOM 0 HG23 VAL A 54 -4.247 1.813 -0.788 1.00 0.25 H new ATOM 798 N ALA A 55 -6.067 0.376 -3.573 1.00 0.14 N ATOM 799 CA ALA A 55 -5.406 -0.786 -4.132 1.00 0.13 C ATOM 800 C ALA A 55 -4.089 -0.355 -4.744 1.00 0.13 C ATOM 801 O ALA A 55 -4.056 0.520 -5.609 1.00 0.16 O ATOM 802 CB ALA A 55 -6.291 -1.468 -5.165 1.00 0.15 C ATOM 0 H ALA A 55 -6.441 1.023 -4.268 1.00 0.14 H new ATOM 0 HA ALA A 55 -5.215 -1.511 -3.341 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -5.773 -2.337 -5.570 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -7.221 -1.786 -4.694 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -6.513 -0.769 -5.972 1.00 0.15 H new ATOM 808 N PHE A 56 -3.006 -0.942 -4.282 1.00 0.16 N ATOM 809 CA PHE A 56 -1.685 -0.492 -4.669 1.00 0.16 C ATOM 810 C PHE A 56 -0.744 -1.665 -4.848 1.00 0.15 C ATOM 811 O PHE A 56 -1.162 -2.820 -4.772 1.00 0.17 O ATOM 812 CB PHE A 56 -1.148 0.470 -3.606 1.00 0.19 C ATOM 813 CG PHE A 56 -1.100 -0.090 -2.207 1.00 0.21 C ATOM 814 CD1 PHE A 56 -2.201 0.009 -1.367 1.00 0.26 C ATOM 815 CD2 PHE A 56 0.048 -0.700 -1.727 1.00 0.27 C ATOM 816 CE1 PHE A 56 -2.156 -0.494 -0.081 1.00 0.34 C ATOM 817 CE2 PHE A 56 0.095 -1.205 -0.442 1.00 0.33 C ATOM 818 CZ PHE A 56 -1.007 -1.101 0.382 1.00 0.36 C ATOM 0 H PHE A 56 -3.014 -1.733 -3.637 1.00 0.16 H new ATOM 0 HA PHE A 56 -1.753 0.026 -5.626 1.00 0.16 H new ATOM 0 HB2 PHE A 56 -0.143 0.780 -3.892 1.00 0.19 H new ATOM 0 HB3 PHE A 56 -1.768 1.366 -3.602 1.00 0.19 H new ATOM 0 HD1 PHE A 56 -3.103 0.485 -1.723 1.00 0.26 H new ATOM 0 HD2 PHE A 56 0.916 -0.782 -2.365 1.00 0.27 H new ATOM 0 HE1 PHE A 56 -3.020 -0.412 0.562 1.00 0.34 H new ATOM 0 HE2 PHE A 56 0.995 -1.682 -0.082 1.00 0.33 H new ATOM 0 HZ PHE A 56 -0.970 -1.494 1.387 1.00 0.36 H new ATOM 828 N SER A 57 0.513 -1.384 -5.144 1.00 0.23 N ATOM 829 CA SER A 57 1.527 -2.401 -5.067 1.00 0.27 C ATOM 830 C SER A 57 2.787 -1.806 -4.466 1.00 0.30 C ATOM 831 O SER A 57 2.805 -0.630 -4.094 1.00 0.51 O ATOM 832 CB SER A 57 1.791 -2.984 -6.450 1.00 0.37 C ATOM 833 OG SER A 57 0.595 -3.474 -7.018 1.00 1.08 O ATOM 0 H SER A 57 0.846 -0.466 -5.437 1.00 0.23 H new ATOM 0 HA SER A 57 1.188 -3.215 -4.426 1.00 0.27 H new ATOM 0 HB2 SER A 57 2.221 -2.219 -7.097 1.00 0.37 H new ATOM 0 HB3 SER A 57 2.522 -3.789 -6.378 1.00 0.37 H new ATOM 0 HG SER A 57 0.250 -2.824 -7.665 1.00 1.08 H new ATOM 839 N PHE A 58 3.834 -2.599 -4.386 1.00 0.21 N ATOM 840 CA PHE A 58 5.089 -2.137 -3.828 1.00 0.23 C ATOM 841 C PHE A 58 6.216 -3.059 -4.240 1.00 0.20 C ATOM 842 O PHE A 58 5.984 -4.215 -4.600 1.00 0.23 O ATOM 843 CB PHE A 58 5.015 -2.069 -2.299 1.00 0.29 C ATOM 844 CG PHE A 58 4.814 -3.407 -1.636 1.00 0.30 C ATOM 845 CD1 PHE A 58 3.549 -3.968 -1.546 1.00 0.33 C ATOM 846 CD2 PHE A 58 5.886 -4.099 -1.097 1.00 0.36 C ATOM 847 CE1 PHE A 58 3.360 -5.191 -0.932 1.00 0.37 C ATOM 848 CE2 PHE A 58 5.703 -5.322 -0.485 1.00 0.41 C ATOM 849 CZ PHE A 58 4.445 -5.883 -0.428 1.00 0.40 C ATOM 0 H PHE A 58 3.842 -3.569 -4.701 1.00 0.21 H new ATOM 0 HA PHE A 58 5.281 -1.136 -4.214 1.00 0.23 H new ATOM 0 HB2 PHE A 58 5.934 -1.622 -1.920 1.00 0.29 H new ATOM 0 HB3 PHE A 58 4.197 -1.407 -2.014 1.00 0.29 H new ATOM 0 HD1 PHE A 58 2.702 -3.443 -1.961 1.00 0.33 H new ATOM 0 HD2 PHE A 58 6.878 -3.676 -1.157 1.00 0.36 H new ATOM 0 HE1 PHE A 58 2.366 -5.606 -0.846 1.00 0.37 H new ATOM 0 HE2 PHE A 58 6.545 -5.840 -0.051 1.00 0.41 H new ATOM 0 HZ PHE A 58 4.308 -6.861 0.009 1.00 0.40 H new ATOM 859 N ARG A 59 7.427 -2.542 -4.194 1.00 0.23 N ATOM 860 CA ARG A 59 8.606 -3.359 -4.398 1.00 0.29 C ATOM 861 C ARG A 59 9.284 -3.575 -3.060 1.00 0.38 C ATOM 862 O ARG A 59 9.348 -2.656 -2.240 1.00 0.53 O ATOM 863 CB ARG A 59 9.585 -2.701 -5.371 1.00 0.42 C ATOM 864 CG ARG A 59 8.998 -2.406 -6.738 1.00 0.59 C ATOM 865 CD ARG A 59 10.055 -1.854 -7.685 1.00 0.63 C ATOM 866 NE ARG A 59 10.807 -0.751 -7.088 1.00 1.59 N ATOM 867 CZ ARG A 59 11.461 0.172 -7.788 1.00 2.06 C ATOM 868 NH1 ARG A 59 11.412 0.174 -9.115 1.00 1.94 N ATOM 869 NH2 ARG A 59 12.164 1.105 -7.158 1.00 3.07 N ATOM 0 H ARG A 59 7.621 -1.556 -4.017 1.00 0.23 H new ATOM 0 HA ARG A 59 8.300 -4.311 -4.831 1.00 0.29 H new ATOM 0 HB2 ARG A 59 9.944 -1.770 -4.933 1.00 0.42 H new ATOM 0 HB3 ARG A 59 10.451 -3.351 -5.492 1.00 0.42 H new ATOM 0 HG2 ARG A 59 8.571 -3.317 -7.157 1.00 0.59 H new ATOM 0 HG3 ARG A 59 8.184 -1.688 -6.640 1.00 0.59 H new ATOM 0 HD2 ARG A 59 10.743 -2.652 -7.964 1.00 0.63 H new ATOM 0 HD3 ARG A 59 9.576 -1.511 -8.602 1.00 0.63 H new ATOM 0 HE ARG A 59 10.832 -0.685 -6.070 1.00 1.59 H new ATOM 0 HH11 ARG A 59 10.869 -0.536 -9.606 1.00 1.94 H new ATOM 0 HH12 ARG A 59 11.917 0.886 -9.643 1.00 1.94 H new ATOM 0 HH21 ARG A 59 12.202 1.113 -6.139 1.00 3.07 H new ATOM 0 HH22 ARG A 59 12.666 1.813 -7.693 1.00 3.07 H new ATOM 883 N LEU A 60 9.765 -4.783 -2.828 1.00 0.37 N ATOM 884 CA LEU A 60 10.461 -5.081 -1.588 1.00 0.46 C ATOM 885 C LEU A 60 11.943 -4.805 -1.728 1.00 0.59 C ATOM 886 O LEU A 60 12.636 -5.438 -2.522 1.00 0.71 O ATOM 887 CB LEU A 60 10.235 -6.527 -1.153 1.00 0.53 C ATOM 888 CG LEU A 60 9.050 -6.734 -0.212 1.00 0.57 C ATOM 889 CD1 LEU A 60 8.885 -8.206 0.123 1.00 1.04 C ATOM 890 CD2 LEU A 60 9.248 -5.927 1.062 1.00 0.83 C ATOM 0 H LEU A 60 9.688 -5.568 -3.475 1.00 0.37 H new ATOM 0 HA LEU A 60 10.051 -4.428 -0.817 1.00 0.46 H new ATOM 0 HB2 LEU A 60 10.087 -7.140 -2.042 1.00 0.53 H new ATOM 0 HB3 LEU A 60 11.138 -6.890 -0.663 1.00 0.53 H new ATOM 0 HG LEU A 60 8.145 -6.390 -0.713 1.00 0.57 H new ATOM 0 HD11 LEU A 60 8.036 -8.333 0.794 1.00 1.04 H new ATOM 0 HD12 LEU A 60 8.711 -8.770 -0.793 1.00 1.04 H new ATOM 0 HD13 LEU A 60 9.790 -8.572 0.609 1.00 1.04 H new ATOM 0 HD21 LEU A 60 8.398 -6.081 1.726 1.00 0.83 H new ATOM 0 HD22 LEU A 60 10.161 -6.252 1.560 1.00 0.83 H new ATOM 0 HD23 LEU A 60 9.327 -4.869 0.814 1.00 0.83 H new ATOM 902 N ASP A 61 12.414 -3.848 -0.959 1.00 0.69 N ATOM 903 CA ASP A 61 13.818 -3.494 -0.946 1.00 0.92 C ATOM 904 C ASP A 61 14.545 -4.391 0.048 1.00 1.02 C ATOM 905 O ASP A 61 13.908 -5.020 0.894 1.00 0.96 O ATOM 906 CB ASP A 61 14.000 -2.008 -0.605 1.00 1.08 C ATOM 907 CG ASP A 61 13.533 -1.086 -1.720 1.00 1.45 C ATOM 908 OD1 ASP A 61 12.325 -1.089 -2.048 1.00 1.77 O ATOM 909 OD2 ASP A 61 14.377 -0.368 -2.292 1.00 1.87 O ATOM 0 H ASP A 61 11.837 -3.294 -0.326 1.00 0.69 H new ATOM 0 HA ASP A 61 14.246 -3.648 -1.937 1.00 0.92 H new ATOM 0 HB2 ASP A 61 13.447 -1.779 0.306 1.00 1.08 H new ATOM 0 HB3 ASP A 61 15.052 -1.814 -0.396 1.00 1.08 H new ATOM 914 N PRO A 62 15.883 -4.444 -0.021 1.00 1.24 N ATOM 915 CA PRO A 62 16.686 -5.478 0.656 1.00 1.37 C ATOM 916 C PRO A 62 16.529 -5.511 2.180 1.00 1.40 C ATOM 917 O PRO A 62 16.830 -6.518 2.817 1.00 1.57 O ATOM 918 CB PRO A 62 18.128 -5.122 0.272 1.00 1.62 C ATOM 919 CG PRO A 62 18.004 -4.269 -0.944 1.00 1.62 C ATOM 920 CD PRO A 62 16.730 -3.502 -0.766 1.00 1.42 C ATOM 0 HA PRO A 62 16.367 -6.473 0.345 1.00 1.37 H new ATOM 0 HB2 PRO A 62 18.631 -4.589 1.079 1.00 1.62 H new ATOM 0 HB3 PRO A 62 18.715 -6.018 0.068 1.00 1.62 H new ATOM 0 HG2 PRO A 62 18.857 -3.597 -1.041 1.00 1.62 H new ATOM 0 HG3 PRO A 62 17.973 -4.877 -1.848 1.00 1.62 H new ATOM 0 HD2 PRO A 62 16.889 -2.577 -0.212 1.00 1.42 H new ATOM 0 HD3 PRO A 62 16.286 -3.229 -1.723 1.00 1.42 H new ATOM 928 N HIS A 63 16.034 -4.428 2.761 1.00 1.30 N ATOM 929 CA HIS A 63 15.867 -4.351 4.214 1.00 1.38 C ATOM 930 C HIS A 63 14.493 -4.837 4.646 1.00 1.28 C ATOM 931 O HIS A 63 14.173 -4.855 5.835 1.00 1.42 O ATOM 932 CB HIS A 63 16.036 -2.918 4.703 1.00 1.49 C ATOM 933 CG HIS A 63 17.438 -2.547 5.059 1.00 1.71 C ATOM 934 ND1 HIS A 63 17.945 -2.659 6.335 1.00 2.10 N ATOM 935 CD2 HIS A 63 18.441 -2.044 4.305 1.00 1.99 C ATOM 936 CE1 HIS A 63 19.193 -2.238 6.346 1.00 2.43 C ATOM 937 NE2 HIS A 63 19.520 -1.861 5.128 1.00 2.36 N ATOM 0 H HIS A 63 15.741 -3.592 2.256 1.00 1.30 H new ATOM 0 HA HIS A 63 16.633 -4.992 4.650 1.00 1.38 H new ATOM 0 HB2 HIS A 63 15.679 -2.239 3.929 1.00 1.49 H new ATOM 0 HB3 HIS A 63 15.401 -2.768 5.576 1.00 1.49 H new ATOM 0 HD2 HIS A 63 18.399 -1.826 3.248 1.00 1.99 H new ATOM 0 HE1 HIS A 63 19.840 -2.207 7.210 1.00 2.43 H new ATOM 0 HE2 HIS A 63 20.428 -1.493 4.844 1.00 2.36 H new ATOM 946 N GLY A 64 13.685 -5.206 3.678 1.00 1.08 N ATOM 947 CA GLY A 64 12.296 -5.503 3.951 1.00 1.04 C ATOM 948 C GLY A 64 11.480 -4.239 3.845 1.00 0.92 C ATOM 949 O GLY A 64 10.457 -4.071 4.507 1.00 1.01 O ATOM 0 H GLY A 64 13.962 -5.307 2.702 1.00 1.08 H new ATOM 0 HA2 GLY A 64 11.927 -6.247 3.245 1.00 1.04 H new ATOM 0 HA3 GLY A 64 12.194 -5.932 4.948 1.00 1.04 H new ATOM 953 N MET A 65 11.971 -3.339 3.007 1.00 0.80 N ATOM 954 CA MET A 65 11.360 -2.036 2.811 1.00 0.75 C ATOM 955 C MET A 65 10.240 -2.150 1.799 1.00 0.57 C ATOM 956 O MET A 65 10.339 -2.921 0.847 1.00 0.53 O ATOM 957 CB MET A 65 12.411 -1.031 2.329 1.00 0.88 C ATOM 958 CG MET A 65 13.538 -0.801 3.327 1.00 1.22 C ATOM 959 SD MET A 65 15.080 -0.283 2.539 1.00 1.93 S ATOM 960 CE MET A 65 14.565 1.231 1.731 1.00 2.74 C ATOM 0 H MET A 65 12.807 -3.493 2.443 1.00 0.80 H new ATOM 0 HA MET A 65 10.951 -1.683 3.757 1.00 0.75 H new ATOM 0 HB2 MET A 65 12.836 -1.385 1.389 1.00 0.88 H new ATOM 0 HB3 MET A 65 11.922 -0.079 2.120 1.00 0.88 H new ATOM 0 HG2 MET A 65 13.230 -0.042 4.046 1.00 1.22 H new ATOM 0 HG3 MET A 65 13.713 -1.719 3.888 1.00 1.22 H new ATOM 0 HE1 MET A 65 15.438 1.740 1.322 1.00 2.74 H new ATOM 0 HE2 MET A 65 13.872 0.995 0.924 1.00 2.74 H new ATOM 0 HE3 MET A 65 14.072 1.880 2.455 1.00 2.74 H new ATOM 970 N ALA A 66 9.190 -1.381 1.999 1.00 0.52 N ATOM 971 CA ALA A 66 8.021 -1.473 1.155 1.00 0.43 C ATOM 972 C ALA A 66 7.791 -0.143 0.475 1.00 0.36 C ATOM 973 O ALA A 66 7.246 0.794 1.065 1.00 0.42 O ATOM 974 CB ALA A 66 6.808 -1.898 1.965 1.00 0.54 C ATOM 0 H ALA A 66 9.124 -0.684 2.741 1.00 0.52 H new ATOM 0 HA ALA A 66 8.183 -2.233 0.391 1.00 0.43 H new ATOM 0 HB1 ALA A 66 5.938 -1.961 1.311 1.00 0.54 H new ATOM 0 HB2 ALA A 66 6.995 -2.873 2.416 1.00 0.54 H new ATOM 0 HB3 ALA A 66 6.620 -1.165 2.750 1.00 0.54 H new ATOM 980 N THR A 67 8.248 -0.052 -0.752 1.00 0.30 N ATOM 981 CA THR A 67 8.182 1.189 -1.482 1.00 0.30 C ATOM 982 C THR A 67 6.983 1.196 -2.420 1.00 0.25 C ATOM 983 O THR A 67 6.876 0.352 -3.314 1.00 0.26 O ATOM 984 CB THR A 67 9.483 1.424 -2.264 1.00 0.36 C ATOM 985 OG1 THR A 67 10.606 1.015 -1.463 1.00 0.71 O ATOM 986 CG2 THR A 67 9.631 2.894 -2.602 1.00 0.66 C ATOM 0 H THR A 67 8.670 -0.826 -1.265 1.00 0.30 H new ATOM 0 HA THR A 67 8.060 2.002 -0.767 1.00 0.30 H new ATOM 0 HB THR A 67 9.449 0.842 -3.185 1.00 0.36 H new ATOM 0 HG1 THR A 67 11.038 0.239 -1.877 1.00 0.71 H new ATOM 0 HG21 THR A 67 10.557 3.048 -3.156 1.00 0.66 H new ATOM 0 HG22 THR A 67 8.786 3.214 -3.211 1.00 0.66 H new ATOM 0 HG23 THR A 67 9.657 3.478 -1.682 1.00 0.66 H new ATOM 994 N LEU A 68 6.077 2.143 -2.189 1.00 0.24 N ATOM 995 CA LEU A 68 4.839 2.242 -2.948 1.00 0.23 C ATOM 996 C LEU A 68 5.133 2.512 -4.413 1.00 0.22 C ATOM 997 O LEU A 68 5.876 3.434 -4.749 1.00 0.34 O ATOM 998 CB LEU A 68 3.966 3.360 -2.376 1.00 0.27 C ATOM 999 CG LEU A 68 2.573 3.499 -2.991 1.00 0.56 C ATOM 1000 CD1 LEU A 68 1.766 2.232 -2.776 1.00 1.18 C ATOM 1001 CD2 LEU A 68 1.860 4.703 -2.393 1.00 1.09 C ATOM 0 H LEU A 68 6.182 2.860 -1.472 1.00 0.24 H new ATOM 0 HA LEU A 68 4.306 1.295 -2.870 1.00 0.23 H new ATOM 0 HB2 LEU A 68 3.854 3.195 -1.304 1.00 0.27 H new ATOM 0 HB3 LEU A 68 4.493 4.306 -2.500 1.00 0.27 H new ATOM 0 HG LEU A 68 2.675 3.653 -4.065 1.00 0.56 H new ATOM 0 HD11 LEU A 68 0.778 2.350 -3.221 1.00 1.18 H new ATOM 0 HD12 LEU A 68 2.277 1.391 -3.245 1.00 1.18 H new ATOM 0 HD13 LEU A 68 1.663 2.043 -1.707 1.00 1.18 H new ATOM 0 HD21 LEU A 68 0.868 4.796 -2.836 1.00 1.09 H new ATOM 0 HD22 LEU A 68 1.765 4.571 -1.315 1.00 1.09 H new ATOM 0 HD23 LEU A 68 2.435 5.606 -2.599 1.00 1.09 H new ATOM 1013 N VAL A 69 4.560 1.695 -5.276 1.00 0.21 N ATOM 1014 CA VAL A 69 4.777 1.828 -6.699 1.00 0.23 C ATOM 1015 C VAL A 69 3.641 2.598 -7.364 1.00 0.23 C ATOM 1016 O VAL A 69 3.856 3.641 -7.980 1.00 0.30 O ATOM 1017 CB VAL A 69 4.939 0.446 -7.359 1.00 0.29 C ATOM 1018 CG1 VAL A 69 6.260 -0.182 -6.958 1.00 1.01 C ATOM 1019 CG2 VAL A 69 3.807 -0.481 -7.007 1.00 0.98 C ATOM 0 H VAL A 69 3.939 0.930 -5.012 1.00 0.21 H new ATOM 0 HA VAL A 69 5.698 2.393 -6.839 1.00 0.23 H new ATOM 0 HB VAL A 69 4.923 0.600 -8.438 1.00 0.29 H new ATOM 0 HG11 VAL A 69 6.358 -1.158 -7.433 1.00 1.01 H new ATOM 0 HG12 VAL A 69 7.080 0.461 -7.277 1.00 1.01 H new ATOM 0 HG13 VAL A 69 6.292 -0.301 -5.875 1.00 1.01 H new ATOM 0 HG21 VAL A 69 3.961 -1.444 -7.493 1.00 0.98 H new ATOM 0 HG22 VAL A 69 3.774 -0.621 -5.927 1.00 0.98 H new ATOM 0 HG23 VAL A 69 2.865 -0.050 -7.346 1.00 0.98 H new ATOM 1029 N THR A 70 2.438 2.077 -7.218 1.00 0.19 N ATOM 1030 CA THR A 70 1.247 2.670 -7.795 1.00 0.21 C ATOM 1031 C THR A 70 0.064 2.407 -6.884 1.00 0.22 C ATOM 1032 O THR A 70 -0.047 1.320 -6.318 1.00 0.32 O ATOM 1033 CB THR A 70 0.949 2.094 -9.196 1.00 0.28 C ATOM 1034 OG1 THR A 70 1.179 0.677 -9.204 1.00 0.42 O ATOM 1035 CG2 THR A 70 1.811 2.758 -10.257 1.00 0.37 C ATOM 0 H THR A 70 2.258 1.223 -6.691 1.00 0.19 H new ATOM 0 HA THR A 70 1.418 3.742 -7.897 1.00 0.21 H new ATOM 0 HB THR A 70 -0.097 2.295 -9.428 1.00 0.28 H new ATOM 0 HG1 THR A 70 0.986 0.319 -10.096 1.00 0.42 H new ATOM 0 HG21 THR A 70 1.579 2.332 -11.233 1.00 0.37 H new ATOM 0 HG22 THR A 70 1.610 3.829 -10.271 1.00 0.37 H new ATOM 0 HG23 THR A 70 2.863 2.590 -10.028 1.00 0.37 H new ATOM 1043 N VAL A 71 -0.794 3.399 -6.719 1.00 0.20 N ATOM 1044 CA VAL A 71 -1.962 3.257 -5.865 1.00 0.20 C ATOM 1045 C VAL A 71 -3.199 3.832 -6.554 1.00 0.20 C ATOM 1046 O VAL A 71 -3.122 4.851 -7.242 1.00 0.25 O ATOM 1047 CB VAL A 71 -1.744 3.950 -4.498 1.00 0.24 C ATOM 1048 CG1 VAL A 71 -1.637 5.452 -4.656 1.00 0.32 C ATOM 1049 CG2 VAL A 71 -2.854 3.603 -3.524 1.00 0.24 C ATOM 0 H VAL A 71 -0.704 4.312 -7.165 1.00 0.20 H new ATOM 0 HA VAL A 71 -2.118 2.193 -5.686 1.00 0.20 H new ATOM 0 HB VAL A 71 -0.803 3.579 -4.093 1.00 0.24 H new ATOM 0 HG11 VAL A 71 -1.484 5.911 -3.679 1.00 0.32 H new ATOM 0 HG12 VAL A 71 -0.794 5.690 -5.305 1.00 0.32 H new ATOM 0 HG13 VAL A 71 -2.556 5.838 -5.098 1.00 0.32 H new ATOM 0 HG21 VAL A 71 -2.673 4.104 -2.573 1.00 0.24 H new ATOM 0 HG22 VAL A 71 -3.811 3.930 -3.931 1.00 0.24 H new ATOM 0 HG23 VAL A 71 -2.876 2.525 -3.367 1.00 0.24 H new ATOM 1059 N ALA A 72 -4.322 3.153 -6.401 1.00 0.23 N ATOM 1060 CA ALA A 72 -5.583 3.624 -6.943 1.00 0.27 C ATOM 1061 C ALA A 72 -6.683 3.503 -5.897 1.00 0.26 C ATOM 1062 O ALA A 72 -6.738 2.516 -5.160 1.00 0.24 O ATOM 1063 CB ALA A 72 -5.945 2.841 -8.197 1.00 0.29 C ATOM 0 H ALA A 72 -4.385 2.266 -5.901 1.00 0.23 H new ATOM 0 HA ALA A 72 -5.479 4.675 -7.214 1.00 0.27 H new ATOM 0 HB1 ALA A 72 -6.893 3.205 -8.592 1.00 0.29 H new ATOM 0 HB2 ALA A 72 -5.165 2.973 -8.946 1.00 0.29 H new ATOM 0 HB3 ALA A 72 -6.037 1.783 -7.951 1.00 0.29 H new ATOM 1069 N PRO A 73 -7.548 4.522 -5.796 1.00 0.37 N ATOM 1070 CA PRO A 73 -8.668 4.531 -4.847 1.00 0.42 C ATOM 1071 C PRO A 73 -9.541 3.276 -4.951 1.00 0.40 C ATOM 1072 O PRO A 73 -10.187 3.036 -5.971 1.00 0.52 O ATOM 1073 CB PRO A 73 -9.463 5.774 -5.253 1.00 0.59 C ATOM 1074 CG PRO A 73 -8.456 6.671 -5.882 1.00 0.81 C ATOM 1075 CD PRO A 73 -7.495 5.762 -6.594 1.00 0.50 C ATOM 0 HA PRO A 73 -8.324 4.545 -3.813 1.00 0.42 H new ATOM 0 HB2 PRO A 73 -10.262 5.524 -5.951 1.00 0.59 H new ATOM 0 HB3 PRO A 73 -9.930 6.246 -4.389 1.00 0.59 H new ATOM 0 HG2 PRO A 73 -8.929 7.364 -6.578 1.00 0.81 H new ATOM 0 HG3 PRO A 73 -7.944 7.273 -5.131 1.00 0.81 H new ATOM 0 HD2 PRO A 73 -7.795 5.589 -7.627 1.00 0.50 H new ATOM 0 HD3 PRO A 73 -6.489 6.181 -6.620 1.00 0.50 H new ATOM 1083 N GLN A 74 -9.533 2.472 -3.896 1.00 0.39 N ATOM 1084 CA GLN A 74 -10.328 1.260 -3.844 1.00 0.42 C ATOM 1085 C GLN A 74 -11.703 1.558 -3.266 1.00 0.38 C ATOM 1086 O GLN A 74 -11.971 2.670 -2.808 1.00 0.49 O ATOM 1087 CB GLN A 74 -9.637 0.225 -2.964 1.00 0.59 C ATOM 1088 CG GLN A 74 -9.618 -1.163 -3.557 1.00 0.72 C ATOM 1089 CD GLN A 74 -9.189 -2.222 -2.560 1.00 0.55 C ATOM 1090 OE1 GLN A 74 -8.309 -1.857 -1.645 1.00 1.08 O flip ATOM 1091 NE2 GLN A 74 -9.635 -3.365 -2.615 1.00 0.47 N flip ATOM 0 H GLN A 74 -8.977 2.643 -3.058 1.00 0.39 H new ATOM 0 HA GLN A 74 -10.435 0.872 -4.857 1.00 0.42 H new ATOM 0 HB2 GLN A 74 -8.612 0.545 -2.779 1.00 0.59 H new ATOM 0 HB3 GLN A 74 -10.139 0.190 -1.997 1.00 0.59 H new ATOM 0 HG2 GLN A 74 -10.612 -1.406 -3.933 1.00 0.72 H new ATOM 0 HG3 GLN A 74 -8.941 -1.179 -4.411 1.00 0.72 H new ATOM 0 HE21 GLN A 74 -10.314 -3.614 -3.335 1.00 0.47 H new ATOM 0 HE22 GLN A 74 -9.327 -4.066 -1.941 1.00 0.47 H new ATOM 1100 N VAL A 75 -12.571 0.558 -3.287 1.00 0.41 N ATOM 1101 CA VAL A 75 -13.881 0.672 -2.664 1.00 0.54 C ATOM 1102 C VAL A 75 -14.175 -0.596 -1.873 1.00 0.60 C ATOM 1103 O VAL A 75 -14.925 -1.460 -2.324 1.00 0.78 O ATOM 1104 CB VAL A 75 -15.014 0.909 -3.689 1.00 0.73 C ATOM 1105 CG1 VAL A 75 -16.306 1.284 -2.974 1.00 1.32 C ATOM 1106 CG2 VAL A 75 -14.630 1.981 -4.696 1.00 1.64 C ATOM 0 H VAL A 75 -12.391 -0.343 -3.730 1.00 0.41 H new ATOM 0 HA VAL A 75 -13.852 1.542 -2.008 1.00 0.54 H new ATOM 0 HB VAL A 75 -15.174 -0.020 -4.236 1.00 0.73 H new ATOM 0 HG11 VAL A 75 -17.094 1.448 -3.709 1.00 1.32 H new ATOM 0 HG12 VAL A 75 -16.598 0.476 -2.303 1.00 1.32 H new ATOM 0 HG13 VAL A 75 -16.152 2.197 -2.398 1.00 1.32 H new ATOM 0 HG21 VAL A 75 -15.447 2.125 -5.403 1.00 1.64 H new ATOM 0 HG22 VAL A 75 -14.433 2.917 -4.174 1.00 1.64 H new ATOM 0 HG23 VAL A 75 -13.734 1.671 -5.234 1.00 1.64 H new