USER MOD reduce.3.24.130724 H: found=0, std=0, add=556, rem=0, adj=15 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 57 SER OG : rot 149:sc= 1.8 USER MOD Set 1.2: A 70 THR OG1 : rot -48:sc= 1.05 USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 11 GLN :FLIP amide:sc= -0.045 F(o=-2.1!,f=-0.045) USER MOD Single : A 12 SER OG : rot 180:sc= -0.281 USER MOD Single : A 17 SER OG : rot 90:sc= -0.19 USER MOD Single : A 22 HIS : +bothHN:sc= 2.14 K(o=2.1,f=-10!) USER MOD Single : A 27 SER OG : rot -157:sc= 0.755 USER MOD Single : A 29 GLN :FLIP amide:sc=-0.000309 F(o=-1,f=-0.00031) USER MOD Single : A 33 MET CE :methyl -122:sc= -0.0202 (180deg=-3.49!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl 157:sc= -0.403 (180deg=-1.58!) USER MOD Single : A 46 GLN :FLIP amide:sc= -1.33! C(o=-2.8!,f=-1.3!) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 65 MET CE :methyl 143:sc= -2.59! (180deg=-5.32!) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 GLN :FLIP amide:sc= -0.968 F(o=-3.7!,f=-0.97) USER MOD ----------------------------------------------------------------- ATOM 10 N PRO A 2 11.069 -7.038 -6.455 1.00 0.70 N ATOM 11 CA PRO A 2 9.828 -7.539 -7.056 1.00 0.54 C ATOM 12 C PRO A 2 8.604 -6.759 -6.590 1.00 0.42 C ATOM 13 O PRO A 2 8.472 -6.431 -5.406 1.00 0.41 O ATOM 14 CB PRO A 2 9.753 -8.992 -6.576 1.00 0.73 C ATOM 15 CG PRO A 2 10.604 -9.034 -5.356 1.00 0.95 C ATOM 16 CD PRO A 2 11.713 -8.051 -5.602 1.00 0.85 C ATOM 0 HA PRO A 2 9.834 -7.439 -8.141 1.00 0.54 H new ATOM 0 HB2 PRO A 2 8.726 -9.282 -6.352 1.00 0.73 H new ATOM 0 HB3 PRO A 2 10.120 -9.680 -7.338 1.00 0.73 H new ATOM 0 HG2 PRO A 2 10.031 -8.764 -4.469 1.00 0.95 H new ATOM 0 HG3 PRO A 2 10.999 -10.036 -5.188 1.00 0.95 H new ATOM 0 HD2 PRO A 2 12.085 -7.620 -4.672 1.00 0.85 H new ATOM 0 HD3 PRO A 2 12.563 -8.517 -6.100 1.00 0.85 H new ATOM 24 N GLU A 3 7.718 -6.465 -7.527 1.00 0.42 N ATOM 25 CA GLU A 3 6.505 -5.718 -7.235 1.00 0.34 C ATOM 26 C GLU A 3 5.373 -6.673 -6.881 1.00 0.32 C ATOM 27 O GLU A 3 5.158 -7.673 -7.563 1.00 0.45 O ATOM 28 CB GLU A 3 6.107 -4.854 -8.436 1.00 0.40 C ATOM 29 CG GLU A 3 4.772 -4.143 -8.256 1.00 0.46 C ATOM 30 CD GLU A 3 4.285 -3.458 -9.518 1.00 0.75 C ATOM 31 OE1 GLU A 3 4.559 -3.977 -10.623 1.00 1.02 O ATOM 32 OE2 GLU A 3 3.668 -2.378 -9.414 1.00 1.13 O ATOM 0 H GLU A 3 7.818 -6.735 -8.506 1.00 0.42 H new ATOM 0 HA GLU A 3 6.696 -5.065 -6.384 1.00 0.34 H new ATOM 0 HB2 GLU A 3 6.885 -4.111 -8.613 1.00 0.40 H new ATOM 0 HB3 GLU A 3 6.058 -5.482 -9.325 1.00 0.40 H new ATOM 0 HG2 GLU A 3 4.024 -4.866 -7.931 1.00 0.46 H new ATOM 0 HG3 GLU A 3 4.866 -3.403 -7.462 1.00 0.46 H new ATOM 39 N HIS A 4 4.669 -6.374 -5.803 1.00 0.26 N ATOM 40 CA HIS A 4 3.536 -7.184 -5.383 1.00 0.28 C ATOM 41 C HIS A 4 2.306 -6.300 -5.219 1.00 0.27 C ATOM 42 O HIS A 4 2.428 -5.131 -4.848 1.00 0.36 O ATOM 43 CB HIS A 4 3.839 -7.899 -4.061 1.00 0.33 C ATOM 44 CG HIS A 4 5.103 -8.707 -4.075 1.00 0.40 C ATOM 45 ND1 HIS A 4 5.211 -9.937 -4.685 1.00 0.49 N ATOM 46 CD2 HIS A 4 6.319 -8.452 -3.534 1.00 0.46 C ATOM 47 CE1 HIS A 4 6.435 -10.404 -4.519 1.00 0.55 C ATOM 48 NE2 HIS A 4 7.129 -9.523 -3.822 1.00 0.54 N ATOM 0 H HIS A 4 4.862 -5.574 -5.200 1.00 0.26 H new ATOM 0 HA HIS A 4 3.346 -7.937 -6.148 1.00 0.28 H new ATOM 0 HB2 HIS A 4 3.904 -7.156 -3.266 1.00 0.33 H new ATOM 0 HB3 HIS A 4 3.004 -8.555 -3.816 1.00 0.33 H new ATOM 0 HD2 HIS A 4 6.599 -7.569 -2.979 1.00 0.46 H new ATOM 0 HE1 HIS A 4 6.806 -11.348 -4.891 1.00 0.55 H new ATOM 0 HE2 HIS A 4 8.105 -9.622 -3.544 1.00 0.54 H new ATOM 57 N ARG A 5 1.130 -6.850 -5.504 1.00 0.30 N ATOM 58 CA ARG A 5 -0.117 -6.109 -5.335 1.00 0.33 C ATOM 59 C ARG A 5 -0.542 -6.144 -3.876 1.00 0.23 C ATOM 60 O ARG A 5 -0.380 -7.166 -3.207 1.00 0.32 O ATOM 61 CB ARG A 5 -1.234 -6.704 -6.199 1.00 0.49 C ATOM 62 CG ARG A 5 -0.944 -6.705 -7.693 1.00 0.85 C ATOM 63 CD ARG A 5 -0.753 -5.302 -8.249 1.00 0.80 C ATOM 64 NE ARG A 5 -0.436 -5.330 -9.675 1.00 1.37 N ATOM 65 CZ ARG A 5 0.433 -4.505 -10.263 1.00 1.81 C ATOM 66 NH1 ARG A 5 0.991 -3.522 -9.572 1.00 2.17 N ATOM 67 NH2 ARG A 5 0.725 -4.657 -11.545 1.00 2.51 N ATOM 0 H ARG A 5 1.013 -7.802 -5.852 1.00 0.30 H new ATOM 0 HA ARG A 5 0.056 -5.080 -5.649 1.00 0.33 H new ATOM 0 HB2 ARG A 5 -1.418 -7.729 -5.877 1.00 0.49 H new ATOM 0 HB3 ARG A 5 -2.152 -6.144 -6.020 1.00 0.49 H new ATOM 0 HG2 ARG A 5 -0.047 -7.294 -7.886 1.00 0.85 H new ATOM 0 HG3 ARG A 5 -1.765 -7.192 -8.219 1.00 0.85 H new ATOM 0 HD2 ARG A 5 -1.660 -4.719 -8.088 1.00 0.80 H new ATOM 0 HD3 ARG A 5 0.049 -4.801 -7.707 1.00 0.80 H new ATOM 0 HE ARG A 5 -0.908 -6.022 -10.257 1.00 1.37 H new ATOM 0 HH11 ARG A 5 0.757 -3.394 -8.588 1.00 2.17 H new ATOM 0 HH12 ARG A 5 1.655 -2.893 -10.024 1.00 2.17 H new ATOM 0 HH21 ARG A 5 0.286 -5.404 -12.083 1.00 2.51 H new ATOM 0 HH22 ARG A 5 1.389 -4.027 -11.995 1.00 2.51 H new ATOM 81 N ALA A 6 -1.069 -5.035 -3.380 1.00 0.18 N ATOM 82 CA ALA A 6 -1.517 -4.968 -2.008 1.00 0.24 C ATOM 83 C ALA A 6 -2.760 -4.105 -1.879 1.00 0.21 C ATOM 84 O ALA A 6 -2.863 -3.054 -2.498 1.00 0.23 O ATOM 85 CB ALA A 6 -0.410 -4.413 -1.135 1.00 0.41 C ATOM 0 H ALA A 6 -1.195 -4.173 -3.911 1.00 0.18 H new ATOM 0 HA ALA A 6 -1.769 -5.977 -1.680 1.00 0.24 H new ATOM 0 HB1 ALA A 6 -0.752 -4.364 -0.101 1.00 0.41 H new ATOM 0 HB2 ALA A 6 0.463 -5.062 -1.198 1.00 0.41 H new ATOM 0 HB3 ALA A 6 -0.144 -3.413 -1.477 1.00 0.41 H new ATOM 91 N VAL A 7 -3.710 -4.565 -1.090 1.00 0.19 N ATOM 92 CA VAL A 7 -4.883 -3.771 -0.770 1.00 0.16 C ATOM 93 C VAL A 7 -4.956 -3.524 0.734 1.00 0.16 C ATOM 94 O VAL A 7 -4.450 -4.324 1.530 1.00 0.20 O ATOM 95 CB VAL A 7 -6.187 -4.440 -1.250 1.00 0.19 C ATOM 96 CG1 VAL A 7 -6.217 -4.529 -2.769 1.00 0.20 C ATOM 97 CG2 VAL A 7 -6.352 -5.822 -0.629 1.00 0.24 C ATOM 0 H VAL A 7 -3.694 -5.488 -0.656 1.00 0.19 H new ATOM 0 HA VAL A 7 -4.784 -2.822 -1.296 1.00 0.16 H new ATOM 0 HB VAL A 7 -7.023 -3.821 -0.925 1.00 0.19 H new ATOM 0 HG11 VAL A 7 -7.145 -5.004 -3.087 1.00 0.20 H new ATOM 0 HG12 VAL A 7 -6.158 -3.527 -3.193 1.00 0.20 H new ATOM 0 HG13 VAL A 7 -5.369 -5.120 -3.116 1.00 0.20 H new ATOM 0 HG21 VAL A 7 -7.279 -6.272 -0.984 1.00 0.24 H new ATOM 0 HG22 VAL A 7 -5.510 -6.452 -0.915 1.00 0.24 H new ATOM 0 HG23 VAL A 7 -6.385 -5.731 0.457 1.00 0.24 H new ATOM 107 N GLY A 8 -5.550 -2.406 1.120 1.00 0.19 N ATOM 108 CA GLY A 8 -5.697 -2.096 2.524 1.00 0.23 C ATOM 109 C GLY A 8 -6.269 -0.714 2.753 1.00 0.20 C ATOM 110 O GLY A 8 -6.746 -0.068 1.820 1.00 0.28 O ATOM 0 H GLY A 8 -5.933 -1.707 0.484 1.00 0.19 H new ATOM 0 HA2 GLY A 8 -6.346 -2.837 2.991 1.00 0.23 H new ATOM 0 HA3 GLY A 8 -4.726 -2.170 3.013 1.00 0.23 H new ATOM 114 N ARG A 9 -6.206 -0.261 3.995 1.00 0.19 N ATOM 115 CA ARG A 9 -6.747 1.032 4.373 1.00 0.19 C ATOM 116 C ARG A 9 -5.622 1.940 4.838 1.00 0.19 C ATOM 117 O ARG A 9 -4.730 1.509 5.571 1.00 0.24 O ATOM 118 CB ARG A 9 -7.773 0.882 5.498 1.00 0.25 C ATOM 119 CG ARG A 9 -8.357 2.207 5.959 1.00 0.49 C ATOM 120 CD ARG A 9 -9.212 2.053 7.206 1.00 0.63 C ATOM 121 NE ARG A 9 -8.451 1.526 8.342 1.00 1.52 N ATOM 122 CZ ARG A 9 -8.318 2.159 9.508 1.00 2.08 C ATOM 123 NH1 ARG A 9 -8.885 3.350 9.691 1.00 2.10 N ATOM 124 NH2 ARG A 9 -7.617 1.598 10.489 1.00 3.19 N ATOM 0 H ARG A 9 -5.780 -0.777 4.765 1.00 0.19 H new ATOM 0 HA ARG A 9 -7.240 1.467 3.504 1.00 0.19 H new ATOM 0 HB2 ARG A 9 -8.582 0.235 5.159 1.00 0.25 H new ATOM 0 HB3 ARG A 9 -7.302 0.386 6.346 1.00 0.25 H new ATOM 0 HG2 ARG A 9 -7.548 2.909 6.160 1.00 0.49 H new ATOM 0 HG3 ARG A 9 -8.959 2.635 5.158 1.00 0.49 H new ATOM 0 HD2 ARG A 9 -9.637 3.020 7.474 1.00 0.63 H new ATOM 0 HD3 ARG A 9 -10.047 1.387 6.991 1.00 0.63 H new ATOM 0 HE ARG A 9 -7.995 0.620 8.234 1.00 1.52 H new ATOM 0 HH11 ARG A 9 -9.423 3.780 8.938 1.00 2.10 H new ATOM 0 HH12 ARG A 9 -8.782 3.832 10.584 1.00 2.10 H new ATOM 0 HH21 ARG A 9 -7.183 0.686 10.348 1.00 3.19 H new ATOM 0 HH22 ARG A 9 -7.514 2.080 11.382 1.00 3.19 H new ATOM 138 N ILE A 10 -5.664 3.186 4.413 1.00 0.17 N ATOM 139 CA ILE A 10 -4.655 4.147 4.803 1.00 0.18 C ATOM 140 C ILE A 10 -4.768 4.455 6.286 1.00 0.19 C ATOM 141 O ILE A 10 -5.833 4.842 6.770 1.00 0.22 O ATOM 142 CB ILE A 10 -4.775 5.459 4.011 1.00 0.19 C ATOM 143 CG1 ILE A 10 -4.837 5.180 2.510 1.00 0.20 C ATOM 144 CG2 ILE A 10 -3.602 6.369 4.337 1.00 0.21 C ATOM 145 CD1 ILE A 10 -3.655 4.400 1.993 1.00 0.23 C ATOM 0 H ILE A 10 -6.387 3.557 3.797 1.00 0.17 H new ATOM 0 HA ILE A 10 -3.685 3.700 4.584 1.00 0.18 H new ATOM 0 HB ILE A 10 -5.700 5.959 4.300 1.00 0.19 H new ATOM 0 HG12 ILE A 10 -5.751 4.629 2.289 1.00 0.20 H new ATOM 0 HG13 ILE A 10 -4.899 6.128 1.975 1.00 0.20 H new ATOM 0 HG21 ILE A 10 -3.693 7.297 3.772 1.00 0.21 H new ATOM 0 HG22 ILE A 10 -3.600 6.592 5.404 1.00 0.21 H new ATOM 0 HG23 ILE A 10 -2.670 5.871 4.069 1.00 0.21 H new ATOM 0 HD11 ILE A 10 -3.766 4.239 0.921 1.00 0.23 H new ATOM 0 HD12 ILE A 10 -2.739 4.959 2.183 1.00 0.23 H new ATOM 0 HD13 ILE A 10 -3.604 3.437 2.501 1.00 0.23 H new ATOM 157 N GLN A 11 -3.671 4.270 6.998 1.00 0.21 N ATOM 158 CA GLN A 11 -3.626 4.548 8.418 1.00 0.26 C ATOM 159 C GLN A 11 -3.319 6.020 8.637 1.00 0.26 C ATOM 160 O GLN A 11 -4.005 6.703 9.397 1.00 0.32 O ATOM 161 CB GLN A 11 -2.556 3.679 9.082 1.00 0.34 C ATOM 162 CG GLN A 11 -2.482 3.810 10.594 1.00 0.62 C ATOM 163 CD GLN A 11 -3.636 3.133 11.306 1.00 0.60 C ATOM 164 OE1 GLN A 11 -4.137 2.055 10.727 1.00 1.13 O flip ATOM 165 NE2 GLN A 11 -4.060 3.566 12.376 1.00 0.52 N flip ATOM 0 H GLN A 11 -2.793 3.925 6.610 1.00 0.21 H new ATOM 0 HA GLN A 11 -4.593 4.316 8.865 1.00 0.26 H new ATOM 0 HB2 GLN A 11 -2.746 2.636 8.830 1.00 0.34 H new ATOM 0 HB3 GLN A 11 -1.584 3.937 8.660 1.00 0.34 H new ATOM 0 HG2 GLN A 11 -1.544 3.380 10.945 1.00 0.62 H new ATOM 0 HG3 GLN A 11 -2.468 4.867 10.861 1.00 0.62 H new ATOM 0 HE21 GLN A 11 -3.645 4.401 12.789 1.00 0.52 H new ATOM 0 HE22 GLN A 11 -4.827 3.090 12.851 1.00 0.52 H new ATOM 174 N SER A 12 -2.284 6.496 7.958 1.00 0.24 N ATOM 175 CA SER A 12 -1.875 7.892 8.041 1.00 0.26 C ATOM 176 C SER A 12 -1.032 8.269 6.832 1.00 0.24 C ATOM 177 O SER A 12 -0.483 7.399 6.159 1.00 0.31 O ATOM 178 CB SER A 12 -1.050 8.138 9.302 1.00 0.33 C ATOM 179 OG SER A 12 -1.728 7.695 10.466 1.00 0.75 O ATOM 0 H SER A 12 -1.707 5.929 7.337 1.00 0.24 H new ATOM 0 HA SER A 12 -2.778 8.502 8.070 1.00 0.26 H new ATOM 0 HB2 SER A 12 -0.094 7.621 9.218 1.00 0.33 H new ATOM 0 HB3 SER A 12 -0.830 9.202 9.391 1.00 0.33 H new ATOM 0 HG SER A 12 -1.171 7.866 11.254 1.00 0.75 H new ATOM 185 N ILE A 13 -0.924 9.560 6.568 1.00 0.28 N ATOM 186 CA ILE A 13 -0.039 10.058 5.528 1.00 0.30 C ATOM 187 C ILE A 13 1.159 10.748 6.168 1.00 0.36 C ATOM 188 O ILE A 13 1.003 11.573 7.071 1.00 0.44 O ATOM 189 CB ILE A 13 -0.762 11.042 4.579 1.00 0.41 C ATOM 190 CG1 ILE A 13 -1.796 10.294 3.741 1.00 0.47 C ATOM 191 CG2 ILE A 13 0.233 11.770 3.680 1.00 0.49 C ATOM 192 CD1 ILE A 13 -2.574 11.187 2.801 1.00 0.77 C ATOM 0 H ILE A 13 -1.442 10.286 7.063 1.00 0.28 H new ATOM 0 HA ILE A 13 0.292 9.207 4.933 1.00 0.30 H new ATOM 0 HB ILE A 13 -1.273 11.791 5.184 1.00 0.41 H new ATOM 0 HG12 ILE A 13 -1.291 9.522 3.161 1.00 0.47 H new ATOM 0 HG13 ILE A 13 -2.494 9.787 4.408 1.00 0.47 H new ATOM 0 HG21 ILE A 13 -0.303 12.455 3.024 1.00 0.49 H new ATOM 0 HG22 ILE A 13 0.935 12.332 4.295 1.00 0.49 H new ATOM 0 HG23 ILE A 13 0.779 11.043 3.078 1.00 0.49 H new ATOM 0 HD11 ILE A 13 -3.290 10.587 2.238 1.00 0.77 H new ATOM 0 HD12 ILE A 13 -3.107 11.944 3.376 1.00 0.77 H new ATOM 0 HD13 ILE A 13 -1.886 11.674 2.110 1.00 0.77 H new ATOM 204 N GLY A 14 2.345 10.390 5.716 1.00 0.44 N ATOM 205 CA GLY A 14 3.559 10.944 6.278 1.00 0.60 C ATOM 206 C GLY A 14 4.197 11.975 5.375 1.00 0.77 C ATOM 207 O GLY A 14 3.571 12.461 4.433 1.00 1.06 O ATOM 0 H GLY A 14 2.493 9.719 4.962 1.00 0.44 H new ATOM 0 HA2 GLY A 14 3.334 11.400 7.242 1.00 0.60 H new ATOM 0 HA3 GLY A 14 4.270 10.139 6.464 1.00 0.60 H new ATOM 211 N GLU A 15 5.451 12.291 5.651 1.00 0.88 N ATOM 212 CA GLU A 15 6.153 13.344 4.929 1.00 1.05 C ATOM 213 C GLU A 15 6.727 12.822 3.614 1.00 0.84 C ATOM 214 O GLU A 15 6.717 13.518 2.599 1.00 1.00 O ATOM 215 CB GLU A 15 7.268 13.905 5.808 1.00 1.34 C ATOM 216 CG GLU A 15 6.813 14.209 7.227 1.00 1.90 C ATOM 217 CD GLU A 15 5.762 15.300 7.298 1.00 2.12 C ATOM 218 OE1 GLU A 15 4.599 15.052 6.910 1.00 2.50 O ATOM 219 OE2 GLU A 15 6.092 16.407 7.767 1.00 2.51 O ATOM 0 H GLU A 15 6.008 11.833 6.372 1.00 0.88 H new ATOM 0 HA GLU A 15 5.443 14.136 4.690 1.00 1.05 H new ATOM 0 HB2 GLU A 15 8.090 13.190 5.842 1.00 1.34 H new ATOM 0 HB3 GLU A 15 7.656 14.817 5.354 1.00 1.34 H new ATOM 0 HG2 GLU A 15 6.414 13.300 7.676 1.00 1.90 H new ATOM 0 HG3 GLU A 15 7.676 14.506 7.822 1.00 1.90 H new ATOM 226 N ARG A 16 7.219 11.591 3.641 1.00 0.60 N ATOM 227 CA ARG A 16 7.811 10.967 2.459 1.00 0.53 C ATOM 228 C ARG A 16 7.310 9.546 2.302 1.00 0.38 C ATOM 229 O ARG A 16 7.850 8.760 1.531 1.00 0.41 O ATOM 230 CB ARG A 16 9.342 10.964 2.546 1.00 0.67 C ATOM 231 CG ARG A 16 9.894 10.959 3.970 1.00 0.91 C ATOM 232 CD ARG A 16 9.587 9.658 4.698 1.00 1.39 C ATOM 233 NE ARG A 16 10.000 9.705 6.102 1.00 2.20 N ATOM 234 CZ ARG A 16 9.869 8.688 6.955 1.00 2.95 C ATOM 235 NH1 ARG A 16 9.291 7.559 6.570 1.00 3.02 N ATOM 236 NH2 ARG A 16 10.301 8.819 8.199 1.00 3.93 N ATOM 0 H ARG A 16 7.221 11.000 4.472 1.00 0.60 H new ATOM 0 HA ARG A 16 7.511 11.553 1.590 1.00 0.53 H new ATOM 0 HB2 ARG A 16 9.722 10.089 2.019 1.00 0.67 H new ATOM 0 HB3 ARG A 16 9.725 11.841 2.024 1.00 0.67 H new ATOM 0 HG2 ARG A 16 10.973 11.112 3.941 1.00 0.91 H new ATOM 0 HG3 ARG A 16 9.469 11.794 4.526 1.00 0.91 H new ATOM 0 HD2 ARG A 16 8.518 9.454 4.641 1.00 1.39 H new ATOM 0 HD3 ARG A 16 10.096 8.834 4.198 1.00 1.39 H new ATOM 0 HE ARG A 16 10.414 10.570 6.450 1.00 2.20 H new ATOM 0 HH11 ARG A 16 8.943 7.464 5.616 1.00 3.02 H new ATOM 0 HH12 ARG A 16 9.194 6.785 7.228 1.00 3.02 H new ATOM 0 HH21 ARG A 16 10.731 9.694 8.500 1.00 3.93 H new ATOM 0 HH22 ARG A 16 10.204 8.045 8.857 1.00 3.93 H new ATOM 250 N SER A 17 6.293 9.224 3.065 1.00 0.33 N ATOM 251 CA SER A 17 5.724 7.897 3.068 1.00 0.37 C ATOM 252 C SER A 17 4.306 7.970 3.591 1.00 0.39 C ATOM 253 O SER A 17 3.873 9.030 4.024 1.00 0.54 O ATOM 254 CB SER A 17 6.582 6.981 3.940 1.00 0.47 C ATOM 255 OG SER A 17 6.995 7.655 5.112 1.00 0.94 O ATOM 0 H SER A 17 5.836 9.876 3.703 1.00 0.33 H new ATOM 0 HA SER A 17 5.704 7.490 2.057 1.00 0.37 H new ATOM 0 HB2 SER A 17 6.016 6.089 4.207 1.00 0.47 H new ATOM 0 HB3 SER A 17 7.455 6.648 3.378 1.00 0.47 H new ATOM 0 HG SER A 17 6.331 7.518 5.820 1.00 0.94 H new ATOM 261 N LEU A 18 3.578 6.876 3.533 1.00 0.35 N ATOM 262 CA LEU A 18 2.289 6.805 4.200 1.00 0.35 C ATOM 263 C LEU A 18 2.172 5.467 4.902 1.00 0.26 C ATOM 264 O LEU A 18 2.535 4.434 4.339 1.00 0.30 O ATOM 265 CB LEU A 18 1.110 6.969 3.232 1.00 0.46 C ATOM 266 CG LEU A 18 1.431 7.523 1.836 1.00 0.45 C ATOM 267 CD1 LEU A 18 0.333 7.140 0.856 1.00 1.03 C ATOM 268 CD2 LEU A 18 1.590 9.035 1.872 1.00 0.78 C ATOM 0 H LEU A 18 3.850 6.028 3.036 1.00 0.35 H new ATOM 0 HA LEU A 18 2.242 7.630 4.911 1.00 0.35 H new ATOM 0 HB2 LEU A 18 0.633 5.996 3.110 1.00 0.46 H new ATOM 0 HB3 LEU A 18 0.377 7.627 3.698 1.00 0.46 H new ATOM 0 HG LEU A 18 2.374 7.087 1.507 1.00 0.45 H new ATOM 0 HD11 LEU A 18 0.571 7.538 -0.131 1.00 1.03 H new ATOM 0 HD12 LEU A 18 0.257 6.054 0.801 1.00 1.03 H new ATOM 0 HD13 LEU A 18 -0.617 7.553 1.194 1.00 1.03 H new ATOM 0 HD21 LEU A 18 1.817 9.401 0.871 1.00 0.78 H new ATOM 0 HD22 LEU A 18 0.664 9.490 2.223 1.00 0.78 H new ATOM 0 HD23 LEU A 18 2.403 9.299 2.548 1.00 0.78 H new ATOM 280 N ILE A 19 1.685 5.481 6.124 1.00 0.20 N ATOM 281 CA ILE A 19 1.479 4.247 6.847 1.00 0.19 C ATOM 282 C ILE A 19 0.124 3.670 6.469 1.00 0.17 C ATOM 283 O ILE A 19 -0.906 4.329 6.612 1.00 0.19 O ATOM 284 CB ILE A 19 1.564 4.438 8.373 1.00 0.22 C ATOM 285 CG1 ILE A 19 2.827 5.226 8.740 1.00 0.28 C ATOM 286 CG2 ILE A 19 1.571 3.077 9.061 1.00 0.28 C ATOM 287 CD1 ILE A 19 2.963 5.508 10.223 1.00 0.56 C ATOM 0 H ILE A 19 1.427 6.326 6.633 1.00 0.20 H new ATOM 0 HA ILE A 19 2.277 3.558 6.569 1.00 0.19 H new ATOM 0 HB ILE A 19 0.695 5.003 8.710 1.00 0.22 H new ATOM 0 HG12 ILE A 19 3.702 4.669 8.404 1.00 0.28 H new ATOM 0 HG13 ILE A 19 2.824 6.172 8.199 1.00 0.28 H new ATOM 0 HG21 ILE A 19 1.631 3.215 10.141 1.00 0.28 H new ATOM 0 HG22 ILE A 19 0.655 2.540 8.815 1.00 0.28 H new ATOM 0 HG23 ILE A 19 2.432 2.502 8.720 1.00 0.28 H new ATOM 0 HD11 ILE A 19 3.880 6.069 10.404 1.00 0.56 H new ATOM 0 HD12 ILE A 19 2.108 6.092 10.562 1.00 0.56 H new ATOM 0 HD13 ILE A 19 2.999 4.566 10.771 1.00 0.56 H new ATOM 299 N ILE A 20 0.133 2.452 5.963 1.00 0.15 N ATOM 300 CA ILE A 20 -1.071 1.821 5.461 1.00 0.15 C ATOM 301 C ILE A 20 -1.322 0.498 6.168 1.00 0.15 C ATOM 302 O ILE A 20 -0.473 -0.403 6.153 1.00 0.16 O ATOM 303 CB ILE A 20 -0.977 1.563 3.938 1.00 0.17 C ATOM 304 CG1 ILE A 20 -0.641 2.860 3.195 1.00 0.20 C ATOM 305 CG2 ILE A 20 -2.279 0.972 3.416 1.00 0.20 C ATOM 306 CD1 ILE A 20 -0.401 2.669 1.712 1.00 0.21 C ATOM 0 H ILE A 20 0.971 1.875 5.889 1.00 0.15 H new ATOM 0 HA ILE A 20 -1.897 2.504 5.658 1.00 0.15 H new ATOM 0 HB ILE A 20 -0.177 0.845 3.759 1.00 0.17 H new ATOM 0 HG12 ILE A 20 -1.457 3.569 3.333 1.00 0.20 H new ATOM 0 HG13 ILE A 20 0.247 3.305 3.643 1.00 0.20 H new ATOM 0 HG21 ILE A 20 -2.195 0.797 2.343 1.00 0.20 H new ATOM 0 HG22 ILE A 20 -2.479 0.028 3.923 1.00 0.20 H new ATOM 0 HG23 ILE A 20 -3.097 1.667 3.607 1.00 0.20 H new ATOM 0 HD11 ILE A 20 -0.169 3.631 1.254 1.00 0.21 H new ATOM 0 HD12 ILE A 20 0.435 1.985 1.564 1.00 0.21 H new ATOM 0 HD13 ILE A 20 -1.296 2.253 1.249 1.00 0.21 H new ATOM 318 N ALA A 21 -2.475 0.393 6.809 1.00 0.17 N ATOM 319 CA ALA A 21 -2.925 -0.875 7.353 1.00 0.18 C ATOM 320 C ALA A 21 -3.376 -1.777 6.219 1.00 0.17 C ATOM 321 O ALA A 21 -4.527 -1.725 5.781 1.00 0.20 O ATOM 322 CB ALA A 21 -4.057 -0.669 8.341 1.00 0.22 C ATOM 0 H ALA A 21 -3.115 1.172 6.965 1.00 0.17 H new ATOM 0 HA ALA A 21 -2.097 -1.344 7.884 1.00 0.18 H new ATOM 0 HB1 ALA A 21 -4.377 -1.634 8.735 1.00 0.22 H new ATOM 0 HB2 ALA A 21 -3.714 -0.038 9.161 1.00 0.22 H new ATOM 0 HB3 ALA A 21 -4.895 -0.187 7.838 1.00 0.22 H new ATOM 328 N HIS A 22 -2.460 -2.577 5.717 1.00 0.17 N ATOM 329 CA HIS A 22 -2.753 -3.436 4.591 1.00 0.19 C ATOM 330 C HIS A 22 -3.273 -4.780 5.063 1.00 0.21 C ATOM 331 O HIS A 22 -3.029 -5.186 6.200 1.00 0.21 O ATOM 332 CB HIS A 22 -1.515 -3.631 3.703 1.00 0.22 C ATOM 333 CG HIS A 22 -0.317 -4.206 4.408 1.00 0.21 C ATOM 334 ND1 HIS A 22 -0.242 -5.517 4.838 1.00 0.24 N ATOM 335 CD2 HIS A 22 0.865 -3.638 4.744 1.00 0.24 C ATOM 336 CE1 HIS A 22 0.931 -5.726 5.403 1.00 0.27 C ATOM 337 NE2 HIS A 22 1.624 -4.603 5.360 1.00 0.27 N ATOM 0 H HIS A 22 -1.506 -2.650 6.071 1.00 0.17 H new ATOM 0 HA HIS A 22 -3.526 -2.949 3.997 1.00 0.19 H new ATOM 0 HB2 HIS A 22 -1.780 -4.286 2.873 1.00 0.22 H new ATOM 0 HB3 HIS A 22 -1.238 -2.668 3.273 1.00 0.22 H new ATOM 0 HD1 HIS A 22 -0.979 -6.214 4.735 1.00 0.24 H new ATOM 0 HD2 HIS A 22 1.157 -2.615 4.561 1.00 0.24 H new ATOM 0 HE1 HIS A 22 1.268 -6.659 5.829 1.00 0.27 H new ATOM 0 HE2 HIS A 22 2.568 -4.473 5.724 1.00 0.27 H new ATOM 346 N GLU A 23 -3.989 -5.449 4.180 1.00 0.26 N ATOM 347 CA GLU A 23 -4.478 -6.802 4.420 1.00 0.31 C ATOM 348 C GLU A 23 -3.326 -7.789 4.620 1.00 0.33 C ATOM 349 O GLU A 23 -2.165 -7.389 4.758 1.00 0.32 O ATOM 350 CB GLU A 23 -5.341 -7.239 3.236 1.00 0.42 C ATOM 351 CG GLU A 23 -6.688 -6.544 3.173 1.00 1.27 C ATOM 352 CD GLU A 23 -7.665 -7.105 4.179 1.00 2.11 C ATOM 353 OE1 GLU A 23 -8.360 -8.091 3.847 1.00 2.23 O ATOM 354 OE2 GLU A 23 -7.744 -6.580 5.309 1.00 3.05 O ATOM 0 H GLU A 23 -4.252 -5.071 3.270 1.00 0.26 H new ATOM 0 HA GLU A 23 -5.071 -6.798 5.335 1.00 0.31 H new ATOM 0 HB2 GLU A 23 -4.798 -7.044 2.311 1.00 0.42 H new ATOM 0 HB3 GLU A 23 -5.500 -8.316 3.292 1.00 0.42 H new ATOM 0 HG2 GLU A 23 -6.554 -5.478 3.354 1.00 1.27 H new ATOM 0 HG3 GLU A 23 -7.102 -6.647 2.170 1.00 1.27 H new ATOM 361 N ALA A 24 -3.654 -9.076 4.636 1.00 0.41 N ATOM 362 CA ALA A 24 -2.665 -10.125 4.856 1.00 0.49 C ATOM 363 C ALA A 24 -1.528 -10.032 3.853 1.00 0.67 C ATOM 364 O ALA A 24 -0.365 -10.042 4.234 1.00 1.50 O ATOM 365 CB ALA A 24 -3.315 -11.500 4.802 1.00 0.56 C ATOM 0 H ALA A 24 -4.604 -9.420 4.498 1.00 0.41 H new ATOM 0 HA ALA A 24 -2.245 -9.980 5.852 1.00 0.49 H new ATOM 0 HB1 ALA A 24 -2.559 -12.267 4.969 1.00 0.56 H new ATOM 0 HB2 ALA A 24 -4.080 -11.571 5.575 1.00 0.56 H new ATOM 0 HB3 ALA A 24 -3.772 -11.648 3.824 1.00 0.56 H new ATOM 371 N ILE A 25 -1.887 -9.898 2.583 1.00 0.48 N ATOM 372 CA ILE A 25 -0.923 -9.823 1.483 1.00 0.48 C ATOM 373 C ILE A 25 -0.371 -11.207 1.158 1.00 0.58 C ATOM 374 O ILE A 25 0.662 -11.622 1.689 1.00 0.63 O ATOM 375 CB ILE A 25 0.260 -8.859 1.767 1.00 0.41 C ATOM 376 CG1 ILE A 25 -0.247 -7.481 2.192 1.00 0.35 C ATOM 377 CG2 ILE A 25 1.159 -8.732 0.543 1.00 0.47 C ATOM 378 CD1 ILE A 25 -1.126 -6.813 1.167 1.00 0.58 C ATOM 0 H ILE A 25 -2.859 -9.838 2.281 1.00 0.48 H new ATOM 0 HA ILE A 25 -1.474 -9.424 0.631 1.00 0.48 H new ATOM 0 HB ILE A 25 0.843 -9.280 2.586 1.00 0.41 H new ATOM 0 HG12 ILE A 25 -0.803 -7.581 3.124 1.00 0.35 H new ATOM 0 HG13 ILE A 25 0.608 -6.837 2.398 1.00 0.35 H new ATOM 0 HG21 ILE A 25 1.981 -8.052 0.765 1.00 0.47 H new ATOM 0 HG22 ILE A 25 1.559 -9.712 0.282 1.00 0.47 H new ATOM 0 HG23 ILE A 25 0.581 -8.341 -0.294 1.00 0.47 H new ATOM 0 HD11 ILE A 25 -1.446 -5.840 1.541 1.00 0.58 H new ATOM 0 HD12 ILE A 25 -0.568 -6.680 0.240 1.00 0.58 H new ATOM 0 HD13 ILE A 25 -2.001 -7.435 0.977 1.00 0.58 H new ATOM 390 N PRO A 26 -1.071 -11.952 0.294 1.00 0.66 N ATOM 391 CA PRO A 26 -0.640 -13.286 -0.126 1.00 0.77 C ATOM 392 C PRO A 26 0.510 -13.223 -1.126 1.00 0.80 C ATOM 393 O PRO A 26 1.241 -14.193 -1.311 1.00 0.96 O ATOM 394 CB PRO A 26 -1.893 -13.868 -0.780 1.00 0.87 C ATOM 395 CG PRO A 26 -2.641 -12.686 -1.292 1.00 0.97 C ATOM 396 CD PRO A 26 -2.347 -11.556 -0.339 1.00 0.70 C ATOM 0 HA PRO A 26 -0.264 -13.883 0.705 1.00 0.77 H new ATOM 0 HB2 PRO A 26 -1.635 -14.553 -1.588 1.00 0.87 H new ATOM 0 HB3 PRO A 26 -2.488 -14.432 -0.062 1.00 0.87 H new ATOM 0 HG2 PRO A 26 -2.324 -12.434 -2.304 1.00 0.97 H new ATOM 0 HG3 PRO A 26 -3.711 -12.891 -1.334 1.00 0.97 H new ATOM 0 HD2 PRO A 26 -2.255 -10.604 -0.863 1.00 0.70 H new ATOM 0 HD3 PRO A 26 -3.140 -11.438 0.399 1.00 0.70 H new ATOM 404 N SER A 27 0.675 -12.061 -1.746 1.00 0.72 N ATOM 405 CA SER A 27 1.700 -11.855 -2.754 1.00 0.74 C ATOM 406 C SER A 27 3.093 -11.804 -2.126 1.00 0.73 C ATOM 407 O SER A 27 4.094 -12.061 -2.793 1.00 0.80 O ATOM 408 CB SER A 27 1.403 -10.560 -3.510 1.00 0.73 C ATOM 409 OG SER A 27 1.072 -9.518 -2.605 1.00 1.10 O ATOM 0 H SER A 27 0.101 -11.238 -1.562 1.00 0.72 H new ATOM 0 HA SER A 27 1.687 -12.695 -3.448 1.00 0.74 H new ATOM 0 HB2 SER A 27 2.271 -10.272 -4.103 1.00 0.73 H new ATOM 0 HB3 SER A 27 0.580 -10.720 -4.206 1.00 0.73 H new ATOM 0 HG SER A 27 0.553 -8.831 -3.073 1.00 1.10 H new ATOM 415 N ALA A 28 3.153 -11.479 -0.842 1.00 0.69 N ATOM 416 CA ALA A 28 4.427 -11.395 -0.137 1.00 0.74 C ATOM 417 C ALA A 28 4.456 -12.335 1.063 1.00 0.79 C ATOM 418 O ALA A 28 5.428 -12.353 1.822 1.00 0.89 O ATOM 419 CB ALA A 28 4.701 -9.963 0.300 1.00 0.72 C ATOM 0 H ALA A 28 2.337 -11.269 -0.267 1.00 0.69 H new ATOM 0 HA ALA A 28 5.213 -11.706 -0.825 1.00 0.74 H new ATOM 0 HB1 ALA A 28 5.656 -9.919 0.824 1.00 0.72 H new ATOM 0 HB2 ALA A 28 4.738 -9.316 -0.576 1.00 0.72 H new ATOM 0 HB3 ALA A 28 3.906 -9.627 0.965 1.00 0.72 H new ATOM 425 N GLN A 29 3.392 -13.127 1.211 1.00 0.77 N ATOM 426 CA GLN A 29 3.249 -14.053 2.337 1.00 0.82 C ATOM 427 C GLN A 29 3.363 -13.325 3.674 1.00 0.81 C ATOM 428 O GLN A 29 4.120 -13.734 4.560 1.00 0.96 O ATOM 429 CB GLN A 29 4.270 -15.196 2.266 1.00 0.99 C ATOM 430 CG GLN A 29 3.800 -16.390 1.450 1.00 1.21 C ATOM 431 CD GLN A 29 3.694 -16.106 -0.036 1.00 1.37 C ATOM 432 OE1 GLN A 29 4.595 -15.285 -0.553 1.00 2.21 O flip ATOM 433 NE2 GLN A 29 2.828 -16.649 -0.723 1.00 1.29 N flip ATOM 0 H GLN A 29 2.609 -13.145 0.558 1.00 0.77 H new ATOM 0 HA GLN A 29 2.252 -14.486 2.265 1.00 0.82 H new ATOM 0 HB2 GLN A 29 5.197 -14.816 1.836 1.00 0.99 H new ATOM 0 HB3 GLN A 29 4.501 -15.528 3.278 1.00 0.99 H new ATOM 0 HG2 GLN A 29 4.490 -17.219 1.605 1.00 1.21 H new ATOM 0 HG3 GLN A 29 2.827 -16.712 1.820 1.00 1.21 H new ATOM 0 HE21 GLN A 29 2.151 -17.276 -0.288 1.00 1.29 H new ATOM 0 HE22 GLN A 29 2.788 -16.472 -1.727 1.00 1.29 H new ATOM 442 N TRP A 30 2.609 -12.243 3.805 1.00 0.70 N ATOM 443 CA TRP A 30 2.527 -11.506 5.055 1.00 0.73 C ATOM 444 C TRP A 30 1.248 -11.897 5.788 1.00 0.73 C ATOM 445 O TRP A 30 0.414 -12.627 5.243 1.00 1.02 O ATOM 446 CB TRP A 30 2.556 -9.992 4.796 1.00 0.70 C ATOM 447 CG TRP A 30 3.893 -9.468 4.366 1.00 0.74 C ATOM 448 CD1 TRP A 30 5.095 -10.114 4.441 1.00 0.95 C ATOM 449 CD2 TRP A 30 4.169 -8.176 3.812 1.00 0.65 C ATOM 450 NE1 TRP A 30 6.097 -9.305 3.964 1.00 0.94 N ATOM 451 CE2 TRP A 30 5.553 -8.112 3.572 1.00 0.75 C ATOM 452 CE3 TRP A 30 3.379 -7.068 3.493 1.00 0.64 C ATOM 453 CZ2 TRP A 30 6.165 -6.982 3.031 1.00 0.74 C ATOM 454 CZ3 TRP A 30 3.987 -5.950 2.955 1.00 0.72 C ATOM 455 CH2 TRP A 30 5.367 -5.914 2.729 1.00 0.72 C ATOM 0 H TRP A 30 2.041 -11.854 3.052 1.00 0.70 H new ATOM 0 HA TRP A 30 3.389 -11.757 5.674 1.00 0.73 H new ATOM 0 HB2 TRP A 30 1.820 -9.752 4.029 1.00 0.70 H new ATOM 0 HB3 TRP A 30 2.250 -9.473 5.705 1.00 0.70 H new ATOM 0 HD1 TRP A 30 5.236 -11.115 4.820 1.00 0.95 H new ATOM 0 HE1 TRP A 30 7.085 -9.553 3.911 1.00 0.94 H new ATOM 0 HE3 TRP A 30 2.313 -7.085 3.664 1.00 0.64 H new ATOM 0 HZ2 TRP A 30 7.230 -6.952 2.857 1.00 0.74 H new ATOM 0 HZ3 TRP A 30 3.386 -5.088 2.704 1.00 0.72 H new ATOM 0 HH2 TRP A 30 5.811 -5.024 2.307 1.00 0.72 H new ATOM 466 N GLY A 31 1.099 -11.436 7.020 1.00 0.62 N ATOM 467 CA GLY A 31 -0.086 -11.764 7.783 1.00 0.71 C ATOM 468 C GLY A 31 -0.783 -10.542 8.346 1.00 0.78 C ATOM 469 O GLY A 31 -1.135 -10.525 9.525 1.00 1.67 O ATOM 0 H GLY A 31 1.774 -10.843 7.503 1.00 0.62 H new ATOM 0 HA2 GLY A 31 -0.781 -12.312 7.147 1.00 0.71 H new ATOM 0 HA3 GLY A 31 0.188 -12.429 8.602 1.00 0.71 H new ATOM 473 N ALA A 32 -0.969 -9.523 7.499 1.00 0.52 N ATOM 474 CA ALA A 32 -1.717 -8.307 7.860 1.00 0.41 C ATOM 475 C ALA A 32 -1.023 -7.504 8.962 1.00 0.42 C ATOM 476 O ALA A 32 -0.809 -7.995 10.071 1.00 0.57 O ATOM 477 CB ALA A 32 -3.146 -8.648 8.271 1.00 0.44 C ATOM 0 H ALA A 32 -0.607 -9.515 6.545 1.00 0.52 H new ATOM 0 HA ALA A 32 -1.747 -7.680 6.969 1.00 0.41 H new ATOM 0 HB1 ALA A 32 -3.677 -7.733 8.533 1.00 0.44 H new ATOM 0 HB2 ALA A 32 -3.656 -9.139 7.442 1.00 0.44 H new ATOM 0 HB3 ALA A 32 -3.127 -9.316 9.132 1.00 0.44 H new ATOM 483 N MET A 33 -0.679 -6.260 8.649 1.00 0.33 N ATOM 484 CA MET A 33 -0.023 -5.377 9.607 1.00 0.32 C ATOM 485 C MET A 33 0.052 -3.957 9.070 1.00 0.27 C ATOM 486 O MET A 33 0.016 -3.736 7.856 1.00 0.26 O ATOM 487 CB MET A 33 1.378 -5.892 9.972 1.00 0.39 C ATOM 488 CG MET A 33 2.265 -6.202 8.777 1.00 0.49 C ATOM 489 SD MET A 33 3.866 -6.870 9.266 1.00 0.56 S ATOM 490 CE MET A 33 4.556 -7.309 7.672 1.00 0.84 C ATOM 0 H MET A 33 -0.844 -5.838 7.735 1.00 0.33 H new ATOM 0 HA MET A 33 -0.625 -5.370 10.516 1.00 0.32 H new ATOM 0 HB2 MET A 33 1.875 -5.147 10.594 1.00 0.39 H new ATOM 0 HB3 MET A 33 1.274 -6.794 10.576 1.00 0.39 H new ATOM 0 HG2 MET A 33 1.759 -6.917 8.128 1.00 0.49 H new ATOM 0 HG3 MET A 33 2.416 -5.293 8.194 1.00 0.49 H new ATOM 0 HE1 MET A 33 4.796 -8.372 7.660 1.00 0.84 H new ATOM 0 HE2 MET A 33 3.830 -7.092 6.889 1.00 0.84 H new ATOM 0 HE3 MET A 33 5.463 -6.730 7.496 1.00 0.84 H new ATOM 500 N THR A 34 0.152 -3.004 9.980 1.00 0.28 N ATOM 501 CA THR A 34 0.187 -1.602 9.622 1.00 0.27 C ATOM 502 C THR A 34 1.622 -1.169 9.352 1.00 0.25 C ATOM 503 O THR A 34 2.426 -1.013 10.271 1.00 0.31 O ATOM 504 CB THR A 34 -0.428 -0.741 10.738 1.00 0.35 C ATOM 505 OG1 THR A 34 -1.696 -1.288 11.121 1.00 0.75 O ATOM 506 CG2 THR A 34 -0.617 0.694 10.275 1.00 0.46 C ATOM 0 H THR A 34 0.211 -3.182 10.983 1.00 0.28 H new ATOM 0 HA THR A 34 -0.403 -1.460 8.716 1.00 0.27 H new ATOM 0 HB THR A 34 0.252 -0.744 11.590 1.00 0.35 H new ATOM 0 HG1 THR A 34 -2.087 -0.740 11.833 1.00 0.75 H new ATOM 0 HG21 THR A 34 -1.053 1.282 11.082 1.00 0.46 H new ATOM 0 HG22 THR A 34 0.349 1.117 9.998 1.00 0.46 H new ATOM 0 HG23 THR A 34 -1.282 0.713 9.412 1.00 0.46 H new ATOM 514 N MET A 35 1.941 -1.005 8.081 1.00 0.21 N ATOM 515 CA MET A 35 3.298 -0.680 7.670 1.00 0.24 C ATOM 516 C MET A 35 3.380 0.681 7.018 1.00 0.21 C ATOM 517 O MET A 35 2.377 1.240 6.592 1.00 0.29 O ATOM 518 CB MET A 35 3.816 -1.717 6.690 1.00 0.31 C ATOM 519 CG MET A 35 4.222 -3.022 7.333 1.00 1.05 C ATOM 520 SD MET A 35 4.700 -4.235 6.096 1.00 1.60 S ATOM 521 CE MET A 35 5.954 -3.290 5.231 1.00 1.45 C ATOM 0 H MET A 35 1.277 -1.092 7.312 1.00 0.21 H new ATOM 0 HA MET A 35 3.909 -0.673 8.573 1.00 0.24 H new ATOM 0 HB2 MET A 35 3.045 -1.915 5.945 1.00 0.31 H new ATOM 0 HB3 MET A 35 4.673 -1.303 6.159 1.00 0.31 H new ATOM 0 HG2 MET A 35 5.053 -2.850 8.018 1.00 1.05 H new ATOM 0 HG3 MET A 35 3.395 -3.411 7.927 1.00 1.05 H new ATOM 0 HE1 MET A 35 6.635 -3.971 4.720 1.00 1.45 H new ATOM 0 HE2 MET A 35 5.478 -2.637 4.500 1.00 1.45 H new ATOM 0 HE3 MET A 35 6.513 -2.687 5.946 1.00 1.45 H new ATOM 531 N GLU A 36 4.595 1.179 6.917 1.00 0.24 N ATOM 532 CA GLU A 36 4.857 2.465 6.293 1.00 0.26 C ATOM 533 C GLU A 36 5.416 2.256 4.890 1.00 0.25 C ATOM 534 O GLU A 36 6.426 1.575 4.711 1.00 0.34 O ATOM 535 CB GLU A 36 5.835 3.262 7.160 1.00 0.35 C ATOM 536 CG GLU A 36 6.187 4.630 6.606 1.00 0.46 C ATOM 537 CD GLU A 36 7.076 5.429 7.544 1.00 0.63 C ATOM 538 OE1 GLU A 36 8.294 5.148 7.605 1.00 1.00 O ATOM 539 OE2 GLU A 36 6.565 6.354 8.211 1.00 0.89 O ATOM 0 H GLU A 36 5.430 0.706 7.264 1.00 0.24 H new ATOM 0 HA GLU A 36 3.928 3.029 6.208 1.00 0.26 H new ATOM 0 HB2 GLU A 36 5.405 3.385 8.154 1.00 0.35 H new ATOM 0 HB3 GLU A 36 6.751 2.684 7.279 1.00 0.35 H new ATOM 0 HG2 GLU A 36 6.691 4.511 5.647 1.00 0.46 H new ATOM 0 HG3 GLU A 36 5.270 5.188 6.417 1.00 0.46 H new ATOM 546 N PHE A 37 4.743 2.820 3.901 1.00 0.21 N ATOM 547 CA PHE A 37 5.160 2.682 2.511 1.00 0.20 C ATOM 548 C PHE A 37 5.791 3.972 2.020 1.00 0.23 C ATOM 549 O PHE A 37 5.158 5.029 2.037 1.00 0.37 O ATOM 550 CB PHE A 37 3.970 2.304 1.625 1.00 0.24 C ATOM 551 CG PHE A 37 3.445 0.917 1.878 1.00 0.21 C ATOM 552 CD1 PHE A 37 2.489 0.688 2.855 1.00 0.26 C ATOM 553 CD2 PHE A 37 3.915 -0.158 1.141 1.00 0.28 C ATOM 554 CE1 PHE A 37 2.007 -0.586 3.087 1.00 0.25 C ATOM 555 CE2 PHE A 37 3.435 -1.433 1.369 1.00 0.31 C ATOM 556 CZ PHE A 37 2.484 -1.647 2.345 1.00 0.25 C ATOM 0 H PHE A 37 3.901 3.381 4.034 1.00 0.21 H new ATOM 0 HA PHE A 37 5.900 1.884 2.452 1.00 0.20 H new ATOM 0 HB2 PHE A 37 3.166 3.022 1.786 1.00 0.24 H new ATOM 0 HB3 PHE A 37 4.266 2.386 0.579 1.00 0.24 H new ATOM 0 HD1 PHE A 37 2.117 1.515 3.442 1.00 0.26 H new ATOM 0 HD2 PHE A 37 4.665 0.003 0.380 1.00 0.28 H new ATOM 0 HE1 PHE A 37 1.258 -0.751 3.848 1.00 0.25 H new ATOM 0 HE2 PHE A 37 3.804 -2.262 0.783 1.00 0.31 H new ATOM 0 HZ PHE A 37 2.113 -2.645 2.528 1.00 0.25 H new ATOM 566 N ALA A 38 7.038 3.875 1.586 1.00 0.19 N ATOM 567 CA ALA A 38 7.795 5.038 1.147 1.00 0.21 C ATOM 568 C ALA A 38 7.253 5.561 -0.174 1.00 0.24 C ATOM 569 O ALA A 38 6.848 4.779 -1.033 1.00 0.34 O ATOM 570 CB ALA A 38 9.269 4.690 1.015 1.00 0.28 C ATOM 0 H ALA A 38 7.551 2.995 1.528 1.00 0.19 H new ATOM 0 HA ALA A 38 7.688 5.822 1.897 1.00 0.21 H new ATOM 0 HB1 ALA A 38 9.822 5.570 0.686 1.00 0.28 H new ATOM 0 HB2 ALA A 38 9.653 4.360 1.980 1.00 0.28 H new ATOM 0 HB3 ALA A 38 9.390 3.891 0.284 1.00 0.28 H new ATOM 576 N ALA A 39 7.242 6.882 -0.324 1.00 0.26 N ATOM 577 CA ALA A 39 6.720 7.516 -1.526 1.00 0.35 C ATOM 578 C ALA A 39 7.556 7.169 -2.749 1.00 0.42 C ATOM 579 O ALA A 39 8.787 7.103 -2.677 1.00 0.56 O ATOM 580 CB ALA A 39 6.681 9.023 -1.346 1.00 0.60 C ATOM 0 H ALA A 39 7.591 7.536 0.377 1.00 0.26 H new ATOM 0 HA ALA A 39 5.710 7.139 -1.687 1.00 0.35 H new ATOM 0 HB1 ALA A 39 6.289 9.487 -2.251 1.00 0.60 H new ATOM 0 HB2 ALA A 39 6.038 9.272 -0.502 1.00 0.60 H new ATOM 0 HB3 ALA A 39 7.688 9.393 -1.156 1.00 0.60 H new ATOM 586 N PRO A 40 6.889 6.929 -3.887 1.00 0.60 N ATOM 587 CA PRO A 40 7.567 6.691 -5.159 1.00 0.90 C ATOM 588 C PRO A 40 8.281 7.946 -5.655 1.00 0.96 C ATOM 589 O PRO A 40 7.948 9.062 -5.244 1.00 0.80 O ATOM 590 CB PRO A 40 6.429 6.312 -6.116 1.00 1.10 C ATOM 591 CG PRO A 40 5.203 6.891 -5.502 1.00 1.00 C ATOM 592 CD PRO A 40 5.424 6.852 -4.017 1.00 0.71 C ATOM 0 HA PRO A 40 8.336 5.922 -5.078 1.00 0.90 H new ATOM 0 HB2 PRO A 40 6.600 6.717 -7.113 1.00 1.10 H new ATOM 0 HB3 PRO A 40 6.345 5.230 -6.221 1.00 1.10 H new ATOM 0 HG2 PRO A 40 5.040 7.913 -5.845 1.00 1.00 H new ATOM 0 HG3 PRO A 40 4.319 6.317 -5.780 1.00 1.00 H new ATOM 0 HD2 PRO A 40 4.932 7.685 -3.516 1.00 0.71 H new ATOM 0 HD3 PRO A 40 5.029 5.937 -3.576 1.00 0.71 H new ATOM 600 N PRO A 41 9.259 7.786 -6.562 1.00 1.32 N ATOM 601 CA PRO A 41 10.033 8.912 -7.105 1.00 1.56 C ATOM 602 C PRO A 41 9.186 9.867 -7.950 1.00 1.53 C ATOM 603 O PRO A 41 9.679 10.890 -8.422 1.00 1.74 O ATOM 604 CB PRO A 41 11.094 8.232 -7.977 1.00 1.94 C ATOM 605 CG PRO A 41 10.514 6.903 -8.315 1.00 2.05 C ATOM 606 CD PRO A 41 9.703 6.496 -7.121 1.00 1.62 C ATOM 0 HA PRO A 41 10.443 9.533 -6.308 1.00 1.56 H new ATOM 0 HB2 PRO A 41 11.300 8.814 -8.875 1.00 1.94 H new ATOM 0 HB3 PRO A 41 12.038 8.127 -7.442 1.00 1.94 H new ATOM 0 HG2 PRO A 41 9.892 6.963 -9.208 1.00 2.05 H new ATOM 0 HG3 PRO A 41 11.298 6.175 -8.522 1.00 2.05 H new ATOM 0 HD2 PRO A 41 8.859 5.867 -7.403 1.00 1.62 H new ATOM 0 HD3 PRO A 41 10.297 5.929 -6.404 1.00 1.62 H new ATOM 614 N ALA A 42 7.919 9.524 -8.140 1.00 1.33 N ATOM 615 CA ALA A 42 7.009 10.349 -8.920 1.00 1.29 C ATOM 616 C ALA A 42 6.029 11.097 -8.015 1.00 1.14 C ATOM 617 O ALA A 42 5.138 11.797 -8.495 1.00 1.25 O ATOM 618 CB ALA A 42 6.257 9.492 -9.930 1.00 1.28 C ATOM 0 H ALA A 42 7.497 8.676 -7.762 1.00 1.33 H new ATOM 0 HA ALA A 42 7.599 11.091 -9.458 1.00 1.29 H new ATOM 0 HB1 ALA A 42 5.579 10.121 -10.508 1.00 1.28 H new ATOM 0 HB2 ALA A 42 6.969 9.013 -10.602 1.00 1.28 H new ATOM 0 HB3 ALA A 42 5.684 8.728 -9.404 1.00 1.28 H new ATOM 624 N GLY A 43 6.191 10.947 -6.703 1.00 0.93 N ATOM 625 CA GLY A 43 5.323 11.633 -5.769 1.00 0.86 C ATOM 626 C GLY A 43 4.038 10.875 -5.519 1.00 0.66 C ATOM 627 O GLY A 43 3.728 9.911 -6.222 1.00 0.67 O ATOM 0 H GLY A 43 6.908 10.363 -6.273 1.00 0.93 H new ATOM 0 HA2 GLY A 43 5.848 11.775 -4.825 1.00 0.86 H new ATOM 0 HA3 GLY A 43 5.088 12.625 -6.155 1.00 0.86 H new ATOM 631 N LEU A 44 3.282 11.313 -4.525 1.00 0.62 N ATOM 632 CA LEU A 44 2.023 10.663 -4.187 1.00 0.50 C ATOM 633 C LEU A 44 0.877 11.221 -5.024 1.00 0.54 C ATOM 634 O LEU A 44 0.824 12.419 -5.309 1.00 0.61 O ATOM 635 CB LEU A 44 1.669 10.832 -2.700 1.00 0.59 C ATOM 636 CG LEU A 44 2.615 10.181 -1.683 1.00 0.63 C ATOM 637 CD1 LEU A 44 2.972 8.763 -2.103 1.00 0.97 C ATOM 638 CD2 LEU A 44 3.865 11.028 -1.472 1.00 0.87 C ATOM 0 H LEU A 44 3.516 12.114 -3.938 1.00 0.62 H new ATOM 0 HA LEU A 44 2.158 9.603 -4.401 1.00 0.50 H new ATOM 0 HB2 LEU A 44 1.619 11.899 -2.482 1.00 0.59 H new ATOM 0 HB3 LEU A 44 0.670 10.427 -2.541 1.00 0.59 H new ATOM 0 HG LEU A 44 2.093 10.124 -0.728 1.00 0.63 H new ATOM 0 HD11 LEU A 44 3.644 8.323 -1.366 1.00 0.97 H new ATOM 0 HD12 LEU A 44 2.064 8.164 -2.170 1.00 0.97 H new ATOM 0 HD13 LEU A 44 3.465 8.785 -3.075 1.00 0.97 H new ATOM 0 HD21 LEU A 44 4.516 10.541 -0.746 1.00 0.87 H new ATOM 0 HD22 LEU A 44 4.394 11.137 -2.418 1.00 0.87 H new ATOM 0 HD23 LEU A 44 3.579 12.012 -1.100 1.00 0.87 H new ATOM 650 N PRO A 45 -0.042 10.345 -5.440 1.00 0.54 N ATOM 651 CA PRO A 45 -1.299 10.745 -6.057 1.00 0.61 C ATOM 652 C PRO A 45 -2.323 11.156 -5.014 1.00 0.56 C ATOM 653 O PRO A 45 -2.007 11.309 -3.835 1.00 0.51 O ATOM 654 CB PRO A 45 -1.764 9.486 -6.785 1.00 0.69 C ATOM 655 CG PRO A 45 -1.117 8.346 -6.074 1.00 0.64 C ATOM 656 CD PRO A 45 0.093 8.885 -5.348 1.00 0.54 C ATOM 0 HA PRO A 45 -1.179 11.605 -6.715 1.00 0.61 H new ATOM 0 HB2 PRO A 45 -2.850 9.398 -6.759 1.00 0.69 H new ATOM 0 HB3 PRO A 45 -1.471 9.510 -7.835 1.00 0.69 H new ATOM 0 HG2 PRO A 45 -1.813 7.889 -5.370 1.00 0.64 H new ATOM 0 HG3 PRO A 45 -0.824 7.570 -6.782 1.00 0.64 H new ATOM 0 HD2 PRO A 45 0.113 8.553 -4.310 1.00 0.54 H new ATOM 0 HD3 PRO A 45 1.019 8.542 -5.811 1.00 0.54 H new ATOM 664 N GLN A 46 -3.550 11.319 -5.456 1.00 0.62 N ATOM 665 CA GLN A 46 -4.622 11.752 -4.592 1.00 0.61 C ATOM 666 C GLN A 46 -5.625 10.624 -4.381 1.00 0.57 C ATOM 667 O GLN A 46 -5.816 9.778 -5.260 1.00 0.64 O ATOM 668 CB GLN A 46 -5.312 12.988 -5.181 1.00 0.79 C ATOM 669 CG GLN A 46 -6.083 12.743 -6.472 1.00 1.44 C ATOM 670 CD GLN A 46 -5.219 12.310 -7.643 1.00 1.70 C ATOM 671 OE1 GLN A 46 -5.127 11.004 -7.858 1.00 2.12 O flip ATOM 672 NE2 GLN A 46 -4.663 13.138 -8.363 1.00 1.82 N flip ATOM 0 H GLN A 46 -3.831 11.155 -6.423 1.00 0.62 H new ATOM 0 HA GLN A 46 -4.202 12.021 -3.623 1.00 0.61 H new ATOM 0 HB2 GLN A 46 -5.999 13.391 -4.437 1.00 0.79 H new ATOM 0 HB3 GLN A 46 -4.558 13.753 -5.366 1.00 0.79 H new ATOM 0 HG2 GLN A 46 -6.839 11.979 -6.291 1.00 1.44 H new ATOM 0 HG3 GLN A 46 -6.612 13.656 -6.744 1.00 1.44 H new ATOM 0 HE21 GLN A 46 -4.759 14.134 -8.163 1.00 1.82 H new ATOM 0 HE22 GLN A 46 -4.106 12.829 -9.160 1.00 1.82 H new ATOM 681 N GLY A 47 -6.247 10.613 -3.212 1.00 0.57 N ATOM 682 CA GLY A 47 -7.223 9.589 -2.892 1.00 0.60 C ATOM 683 C GLY A 47 -6.657 8.522 -1.981 1.00 0.55 C ATOM 684 O GLY A 47 -7.164 7.406 -1.923 1.00 0.63 O ATOM 0 H GLY A 47 -6.093 11.300 -2.474 1.00 0.57 H new ATOM 0 HA2 GLY A 47 -8.087 10.050 -2.414 1.00 0.60 H new ATOM 0 HA3 GLY A 47 -7.577 9.127 -3.813 1.00 0.60 H new ATOM 688 N LEU A 48 -5.591 8.869 -1.276 1.00 0.47 N ATOM 689 CA LEU A 48 -4.913 7.936 -0.395 1.00 0.49 C ATOM 690 C LEU A 48 -4.743 8.507 1.017 1.00 0.38 C ATOM 691 O LEU A 48 -3.660 8.443 1.595 1.00 0.47 O ATOM 692 CB LEU A 48 -3.554 7.567 -1.003 1.00 0.64 C ATOM 693 CG LEU A 48 -2.811 8.694 -1.748 1.00 0.64 C ATOM 694 CD1 LEU A 48 -2.583 9.917 -0.868 1.00 0.59 C ATOM 695 CD2 LEU A 48 -1.485 8.180 -2.269 1.00 1.06 C ATOM 0 H LEU A 48 -5.175 9.800 -1.299 1.00 0.47 H new ATOM 0 HA LEU A 48 -5.526 7.040 -0.300 1.00 0.49 H new ATOM 0 HB2 LEU A 48 -2.909 7.202 -0.204 1.00 0.64 H new ATOM 0 HB3 LEU A 48 -3.703 6.739 -1.696 1.00 0.64 H new ATOM 0 HG LEU A 48 -3.442 9.005 -2.581 1.00 0.64 H new ATOM 0 HD11 LEU A 48 -2.056 10.682 -1.438 1.00 0.59 H new ATOM 0 HD12 LEU A 48 -3.544 10.310 -0.535 1.00 0.59 H new ATOM 0 HD13 LEU A 48 -1.986 9.635 -0.001 1.00 0.59 H new ATOM 0 HD21 LEU A 48 -0.965 8.981 -2.794 1.00 1.06 H new ATOM 0 HD22 LEU A 48 -0.874 7.838 -1.434 1.00 1.06 H new ATOM 0 HD23 LEU A 48 -1.660 7.351 -2.954 1.00 1.06 H new ATOM 707 N LYS A 49 -5.821 9.027 1.588 1.00 0.32 N ATOM 708 CA LYS A 49 -5.750 9.644 2.910 1.00 0.34 C ATOM 709 C LYS A 49 -6.133 8.669 4.006 1.00 0.29 C ATOM 710 O LYS A 49 -6.760 7.641 3.749 1.00 0.27 O ATOM 711 CB LYS A 49 -6.671 10.860 3.011 1.00 0.48 C ATOM 712 CG LYS A 49 -6.091 12.141 2.449 1.00 1.15 C ATOM 713 CD LYS A 49 -6.787 13.342 3.064 1.00 1.58 C ATOM 714 CE LYS A 49 -6.219 14.659 2.559 1.00 2.11 C ATOM 715 NZ LYS A 49 -6.823 15.817 3.266 1.00 3.00 N ATOM 0 H LYS A 49 -6.748 9.035 1.163 1.00 0.32 H new ATOM 0 HA LYS A 49 -4.713 9.954 3.043 1.00 0.34 H new ATOM 0 HB2 LYS A 49 -7.602 10.638 2.488 1.00 0.48 H new ATOM 0 HB3 LYS A 49 -6.924 11.021 4.059 1.00 0.48 H new ATOM 0 HG2 LYS A 49 -5.021 12.186 2.654 1.00 1.15 H new ATOM 0 HG3 LYS A 49 -6.209 12.158 1.365 1.00 1.15 H new ATOM 0 HD2 LYS A 49 -7.852 13.297 2.837 1.00 1.58 H new ATOM 0 HD3 LYS A 49 -6.690 13.299 4.149 1.00 1.58 H new ATOM 0 HE2 LYS A 49 -5.138 14.668 2.700 1.00 2.11 H new ATOM 0 HE3 LYS A 49 -6.402 14.749 1.488 1.00 2.11 H new ATOM 0 HZ1 LYS A 49 -6.414 16.700 2.898 1.00 3.00 H new ATOM 0 HZ2 LYS A 49 -7.851 15.821 3.111 1.00 3.00 H new ATOM 0 HZ3 LYS A 49 -6.627 15.743 4.285 1.00 3.00 H new ATOM 729 N ALA A 50 -5.738 9.005 5.235 1.00 0.31 N ATOM 730 CA ALA A 50 -6.098 8.230 6.417 1.00 0.30 C ATOM 731 C ALA A 50 -7.592 7.940 6.441 1.00 0.29 C ATOM 732 O ALA A 50 -8.408 8.843 6.622 1.00 0.35 O ATOM 733 CB ALA A 50 -5.697 8.988 7.672 1.00 0.37 C ATOM 0 H ALA A 50 -5.160 9.821 5.436 1.00 0.31 H new ATOM 0 HA ALA A 50 -5.565 7.280 6.382 1.00 0.30 H new ATOM 0 HB1 ALA A 50 -5.968 8.404 8.552 1.00 0.37 H new ATOM 0 HB2 ALA A 50 -4.620 9.157 7.667 1.00 0.37 H new ATOM 0 HB3 ALA A 50 -6.215 9.947 7.699 1.00 0.37 H new ATOM 739 N GLY A 51 -7.943 6.681 6.243 1.00 0.27 N ATOM 740 CA GLY A 51 -9.336 6.300 6.237 1.00 0.30 C ATOM 741 C GLY A 51 -9.802 5.806 4.881 1.00 0.29 C ATOM 742 O GLY A 51 -10.869 5.201 4.777 1.00 0.38 O ATOM 0 H GLY A 51 -7.287 5.916 6.086 1.00 0.27 H new ATOM 0 HA2 GLY A 51 -9.498 5.518 6.979 1.00 0.30 H new ATOM 0 HA3 GLY A 51 -9.943 7.154 6.536 1.00 0.30 H new ATOM 746 N ASP A 52 -9.013 6.053 3.842 1.00 0.24 N ATOM 747 CA ASP A 52 -9.354 5.576 2.506 1.00 0.25 C ATOM 748 C ASP A 52 -8.886 4.150 2.320 1.00 0.24 C ATOM 749 O ASP A 52 -7.880 3.735 2.900 1.00 0.28 O ATOM 750 CB ASP A 52 -8.719 6.436 1.410 1.00 0.28 C ATOM 751 CG ASP A 52 -9.426 7.761 1.204 1.00 0.38 C ATOM 752 OD1 ASP A 52 -10.494 7.780 0.558 1.00 0.53 O ATOM 753 OD2 ASP A 52 -8.914 8.798 1.676 1.00 0.48 O ATOM 0 H ASP A 52 -8.139 6.577 3.897 1.00 0.24 H new ATOM 0 HA ASP A 52 -10.439 5.637 2.419 1.00 0.25 H new ATOM 0 HB2 ASP A 52 -7.676 6.624 1.664 1.00 0.28 H new ATOM 0 HB3 ASP A 52 -8.724 5.880 0.473 1.00 0.28 H new ATOM 758 N ARG A 53 -9.620 3.401 1.528 1.00 0.27 N ATOM 759 CA ARG A 53 -9.209 2.074 1.154 1.00 0.31 C ATOM 760 C ARG A 53 -8.678 2.109 -0.269 1.00 0.31 C ATOM 761 O ARG A 53 -9.375 2.530 -1.186 1.00 0.50 O ATOM 762 CB ARG A 53 -10.388 1.128 1.287 1.00 0.45 C ATOM 763 CG ARG A 53 -9.986 -0.304 1.575 1.00 0.75 C ATOM 764 CD ARG A 53 -11.177 -1.120 2.028 1.00 1.03 C ATOM 765 NE ARG A 53 -11.624 -0.762 3.375 1.00 1.87 N ATOM 766 CZ ARG A 53 -12.777 -0.152 3.651 1.00 2.33 C ATOM 767 NH1 ARG A 53 -13.561 0.280 2.672 1.00 2.43 N ATOM 768 NH2 ARG A 53 -13.134 0.045 4.911 1.00 3.26 N ATOM 0 H ARG A 53 -10.512 3.695 1.129 1.00 0.27 H new ATOM 0 HA ARG A 53 -8.415 1.716 1.810 1.00 0.31 H new ATOM 0 HB2 ARG A 53 -11.039 1.482 2.087 1.00 0.45 H new ATOM 0 HB3 ARG A 53 -10.971 1.155 0.366 1.00 0.45 H new ATOM 0 HG2 ARG A 53 -9.553 -0.751 0.680 1.00 0.75 H new ATOM 0 HG3 ARG A 53 -9.215 -0.321 2.345 1.00 0.75 H new ATOM 0 HD2 ARG A 53 -11.999 -0.977 1.326 1.00 1.03 H new ATOM 0 HD3 ARG A 53 -10.918 -2.179 2.004 1.00 1.03 H new ATOM 0 HE ARG A 53 -11.011 -0.995 4.156 1.00 1.87 H new ATOM 0 HH11 ARG A 53 -13.283 0.146 1.700 1.00 2.43 H new ATOM 0 HH12 ARG A 53 -14.442 0.746 2.892 1.00 2.43 H new ATOM 0 HH21 ARG A 53 -12.527 -0.270 5.668 1.00 3.26 H new ATOM 0 HH22 ARG A 53 -14.016 0.511 5.124 1.00 3.26 H new ATOM 782 N VAL A 54 -7.437 1.699 -0.451 1.00 0.19 N ATOM 783 CA VAL A 54 -6.780 1.820 -1.743 1.00 0.19 C ATOM 784 C VAL A 54 -6.205 0.486 -2.208 1.00 0.15 C ATOM 785 O VAL A 54 -5.915 -0.400 -1.399 1.00 0.19 O ATOM 786 CB VAL A 54 -5.654 2.875 -1.693 1.00 0.23 C ATOM 787 CG1 VAL A 54 -6.238 4.270 -1.546 1.00 0.30 C ATOM 788 CG2 VAL A 54 -4.705 2.572 -0.545 1.00 0.25 C ATOM 0 H VAL A 54 -6.861 1.279 0.279 1.00 0.19 H new ATOM 0 HA VAL A 54 -7.539 2.138 -2.457 1.00 0.19 H new ATOM 0 HB VAL A 54 -5.096 2.835 -2.628 1.00 0.23 H new ATOM 0 HG11 VAL A 54 -5.430 5.001 -1.512 1.00 0.30 H new ATOM 0 HG12 VAL A 54 -6.886 4.484 -2.396 1.00 0.30 H new ATOM 0 HG13 VAL A 54 -6.817 4.327 -0.624 1.00 0.30 H new ATOM 0 HG21 VAL A 54 -3.915 3.322 -0.519 1.00 0.25 H new ATOM 0 HG22 VAL A 54 -5.255 2.591 0.396 1.00 0.25 H new ATOM 0 HG23 VAL A 54 -4.264 1.585 -0.688 1.00 0.25 H new ATOM 798 N ALA A 55 -6.077 0.345 -3.517 1.00 0.14 N ATOM 799 CA ALA A 55 -5.451 -0.821 -4.115 1.00 0.13 C ATOM 800 C ALA A 55 -4.113 -0.408 -4.708 1.00 0.13 C ATOM 801 O ALA A 55 -4.059 0.408 -5.627 1.00 0.16 O ATOM 802 CB ALA A 55 -6.360 -1.429 -5.175 1.00 0.15 C ATOM 0 H ALA A 55 -6.404 1.035 -4.194 1.00 0.14 H new ATOM 0 HA ALA A 55 -5.284 -1.583 -3.354 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -5.875 -2.302 -5.613 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -7.303 -1.729 -4.717 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -6.553 -0.692 -5.955 1.00 0.15 H new ATOM 808 N PHE A 56 -3.035 -0.951 -4.169 1.00 0.16 N ATOM 809 CA PHE A 56 -1.703 -0.460 -4.487 1.00 0.16 C ATOM 810 C PHE A 56 -0.720 -1.588 -4.767 1.00 0.15 C ATOM 811 O PHE A 56 -1.086 -2.761 -4.782 1.00 0.17 O ATOM 812 CB PHE A 56 -1.190 0.424 -3.339 1.00 0.19 C ATOM 813 CG PHE A 56 -1.284 -0.184 -1.963 1.00 0.21 C ATOM 814 CD1 PHE A 56 -2.502 -0.247 -1.302 1.00 0.26 C ATOM 815 CD2 PHE A 56 -0.156 -0.670 -1.324 1.00 0.27 C ATOM 816 CE1 PHE A 56 -2.595 -0.785 -0.034 1.00 0.34 C ATOM 817 CE2 PHE A 56 -0.241 -1.211 -0.054 1.00 0.33 C ATOM 818 CZ PHE A 56 -1.463 -1.269 0.592 1.00 0.36 C ATOM 0 H PHE A 56 -3.054 -1.730 -3.511 1.00 0.16 H new ATOM 0 HA PHE A 56 -1.778 0.129 -5.401 1.00 0.16 H new ATOM 0 HB2 PHE A 56 -0.148 0.677 -3.536 1.00 0.19 H new ATOM 0 HB3 PHE A 56 -1.751 1.358 -3.344 1.00 0.19 H new ATOM 0 HD1 PHE A 56 -3.390 0.130 -1.786 1.00 0.26 H new ATOM 0 HD2 PHE A 56 0.801 -0.626 -1.823 1.00 0.27 H new ATOM 0 HE1 PHE A 56 -3.551 -0.827 0.467 1.00 0.34 H new ATOM 0 HE2 PHE A 56 0.646 -1.588 0.433 1.00 0.33 H new ATOM 0 HZ PHE A 56 -1.532 -1.692 1.583 1.00 0.36 H new ATOM 828 N SER A 57 0.523 -1.214 -5.022 1.00 0.23 N ATOM 829 CA SER A 57 1.590 -2.177 -5.217 1.00 0.27 C ATOM 830 C SER A 57 2.883 -1.639 -4.628 1.00 0.30 C ATOM 831 O SER A 57 3.066 -0.424 -4.517 1.00 0.51 O ATOM 832 CB SER A 57 1.774 -2.491 -6.703 1.00 0.37 C ATOM 833 OG SER A 57 2.133 -1.334 -7.445 1.00 1.08 O ATOM 0 H SER A 57 0.818 -0.241 -5.099 1.00 0.23 H new ATOM 0 HA SER A 57 1.322 -3.102 -4.706 1.00 0.27 H new ATOM 0 HB2 SER A 57 2.545 -3.252 -6.821 1.00 0.37 H new ATOM 0 HB3 SER A 57 0.850 -2.908 -7.104 1.00 0.37 H new ATOM 0 HG SER A 57 2.703 -1.593 -8.199 1.00 1.08 H new ATOM 839 N PHE A 58 3.772 -2.536 -4.245 1.00 0.21 N ATOM 840 CA PHE A 58 5.031 -2.140 -3.644 1.00 0.23 C ATOM 841 C PHE A 58 6.166 -3.027 -4.131 1.00 0.20 C ATOM 842 O PHE A 58 5.945 -4.170 -4.534 1.00 0.23 O ATOM 843 CB PHE A 58 4.939 -2.207 -2.115 1.00 0.29 C ATOM 844 CG PHE A 58 4.646 -3.586 -1.576 1.00 0.30 C ATOM 845 CD1 PHE A 58 5.675 -4.470 -1.294 1.00 0.36 C ATOM 846 CD2 PHE A 58 3.339 -3.995 -1.358 1.00 0.33 C ATOM 847 CE1 PHE A 58 5.405 -5.735 -0.804 1.00 0.41 C ATOM 848 CE2 PHE A 58 3.068 -5.258 -0.870 1.00 0.37 C ATOM 849 CZ PHE A 58 4.100 -6.129 -0.593 1.00 0.40 C ATOM 0 H PHE A 58 3.645 -3.544 -4.339 1.00 0.21 H new ATOM 0 HA PHE A 58 5.238 -1.113 -3.944 1.00 0.23 H new ATOM 0 HB2 PHE A 58 5.878 -1.854 -1.689 1.00 0.29 H new ATOM 0 HB3 PHE A 58 4.160 -1.524 -1.778 1.00 0.29 H new ATOM 0 HD1 PHE A 58 6.699 -4.168 -1.459 1.00 0.36 H new ATOM 0 HD2 PHE A 58 2.525 -3.319 -1.572 1.00 0.33 H new ATOM 0 HE1 PHE A 58 6.216 -6.414 -0.587 1.00 0.41 H new ATOM 0 HE2 PHE A 58 2.046 -5.564 -0.705 1.00 0.37 H new ATOM 0 HZ PHE A 58 3.887 -7.117 -0.212 1.00 0.40 H new ATOM 859 N ARG A 59 7.376 -2.488 -4.101 1.00 0.23 N ATOM 860 CA ARG A 59 8.570 -3.270 -4.377 1.00 0.29 C ATOM 861 C ARG A 59 9.315 -3.531 -3.076 1.00 0.38 C ATOM 862 O ARG A 59 9.421 -2.641 -2.230 1.00 0.53 O ATOM 863 CB ARG A 59 9.495 -2.555 -5.364 1.00 0.42 C ATOM 864 CG ARG A 59 8.909 -2.386 -6.753 1.00 0.59 C ATOM 865 CD ARG A 59 9.939 -1.823 -7.720 1.00 0.63 C ATOM 866 NE ARG A 59 10.469 -0.534 -7.273 1.00 1.59 N ATOM 867 CZ ARG A 59 11.770 -0.252 -7.176 1.00 2.06 C ATOM 868 NH1 ARG A 59 12.683 -1.163 -7.500 1.00 1.94 N ATOM 869 NH2 ARG A 59 12.156 0.948 -6.763 1.00 3.07 N ATOM 0 H ARG A 59 7.556 -1.507 -3.887 1.00 0.23 H new ATOM 0 HA ARG A 59 8.262 -4.213 -4.829 1.00 0.29 H new ATOM 0 HB2 ARG A 59 9.744 -1.572 -4.965 1.00 0.42 H new ATOM 0 HB3 ARG A 59 10.428 -3.114 -5.441 1.00 0.42 H new ATOM 0 HG2 ARG A 59 8.551 -3.348 -7.119 1.00 0.59 H new ATOM 0 HG3 ARG A 59 8.047 -1.721 -6.708 1.00 0.59 H new ATOM 0 HD2 ARG A 59 10.759 -2.533 -7.829 1.00 0.63 H new ATOM 0 HD3 ARG A 59 9.485 -1.706 -8.704 1.00 0.63 H new ATOM 0 HE ARG A 59 9.802 0.195 -7.020 1.00 1.59 H new ATOM 0 HH11 ARG A 59 12.391 -2.085 -7.825 1.00 1.94 H new ATOM 0 HH12 ARG A 59 13.675 -0.940 -7.423 1.00 1.94 H new ATOM 0 HH21 ARG A 59 11.459 1.652 -6.521 1.00 3.07 H new ATOM 0 HH22 ARG A 59 13.150 1.166 -6.688 1.00 3.07 H new ATOM 883 N LEU A 60 9.807 -4.751 -2.915 1.00 0.37 N ATOM 884 CA LEU A 60 10.537 -5.118 -1.711 1.00 0.46 C ATOM 885 C LEU A 60 12.023 -5.285 -1.978 1.00 0.59 C ATOM 886 O LEU A 60 12.431 -6.096 -2.818 1.00 0.71 O ATOM 887 CB LEU A 60 9.993 -6.414 -1.108 1.00 0.53 C ATOM 888 CG LEU A 60 8.797 -6.255 -0.174 1.00 0.57 C ATOM 889 CD1 LEU A 60 8.363 -7.611 0.353 1.00 1.04 C ATOM 890 CD2 LEU A 60 9.150 -5.327 0.977 1.00 0.83 C ATOM 0 H LEU A 60 9.714 -5.501 -3.600 1.00 0.37 H new ATOM 0 HA LEU A 60 10.397 -4.300 -1.004 1.00 0.46 H new ATOM 0 HB2 LEU A 60 9.710 -7.081 -1.922 1.00 0.53 H new ATOM 0 HB3 LEU A 60 10.797 -6.904 -0.559 1.00 0.53 H new ATOM 0 HG LEU A 60 7.969 -5.817 -0.732 1.00 0.57 H new ATOM 0 HD11 LEU A 60 7.509 -7.486 1.019 1.00 1.04 H new ATOM 0 HD12 LEU A 60 8.082 -8.253 -0.482 1.00 1.04 H new ATOM 0 HD13 LEU A 60 9.186 -8.069 0.901 1.00 1.04 H new ATOM 0 HD21 LEU A 60 8.289 -5.221 1.637 1.00 0.83 H new ATOM 0 HD22 LEU A 60 9.987 -5.744 1.537 1.00 0.83 H new ATOM 0 HD23 LEU A 60 9.428 -4.349 0.584 1.00 0.83 H new ATOM 902 N ASP A 61 12.825 -4.519 -1.253 1.00 0.69 N ATOM 903 CA ASP A 61 14.268 -4.689 -1.275 1.00 0.92 C ATOM 904 C ASP A 61 14.645 -5.790 -0.296 1.00 1.02 C ATOM 905 O ASP A 61 13.828 -6.174 0.542 1.00 0.96 O ATOM 906 CB ASP A 61 15.000 -3.394 -0.905 1.00 1.08 C ATOM 907 CG ASP A 61 14.851 -2.303 -1.943 1.00 1.45 C ATOM 908 OD1 ASP A 61 15.434 -2.437 -3.044 1.00 1.87 O ATOM 909 OD2 ASP A 61 14.181 -1.294 -1.652 1.00 1.77 O ATOM 0 H ASP A 61 12.498 -3.772 -0.641 1.00 0.69 H new ATOM 0 HA ASP A 61 14.569 -4.957 -2.288 1.00 0.92 H new ATOM 0 HB2 ASP A 61 14.621 -3.031 0.050 1.00 1.08 H new ATOM 0 HB3 ASP A 61 16.059 -3.611 -0.766 1.00 1.08 H new ATOM 914 N PRO A 62 15.886 -6.289 -0.357 1.00 1.24 N ATOM 915 CA PRO A 62 16.323 -7.428 0.453 1.00 1.37 C ATOM 916 C PRO A 62 16.395 -7.093 1.942 1.00 1.40 C ATOM 917 O PRO A 62 16.570 -7.974 2.781 1.00 1.57 O ATOM 918 CB PRO A 62 17.722 -7.758 -0.097 1.00 1.62 C ATOM 919 CG PRO A 62 17.827 -7.005 -1.381 1.00 1.62 C ATOM 920 CD PRO A 62 16.970 -5.788 -1.206 1.00 1.42 C ATOM 0 HA PRO A 62 15.623 -8.261 0.385 1.00 1.37 H new ATOM 0 HB2 PRO A 62 18.501 -7.454 0.602 1.00 1.62 H new ATOM 0 HB3 PRO A 62 17.839 -8.830 -0.259 1.00 1.62 H new ATOM 0 HG2 PRO A 62 18.861 -6.730 -1.590 1.00 1.62 H new ATOM 0 HG3 PRO A 62 17.482 -7.610 -2.220 1.00 1.62 H new ATOM 0 HD2 PRO A 62 17.515 -4.972 -0.731 1.00 1.42 H new ATOM 0 HD3 PRO A 62 16.599 -5.411 -2.159 1.00 1.42 H new ATOM 928 N HIS A 63 16.242 -5.817 2.261 1.00 1.30 N ATOM 929 CA HIS A 63 16.274 -5.367 3.646 1.00 1.38 C ATOM 930 C HIS A 63 14.879 -5.380 4.251 1.00 1.28 C ATOM 931 O HIS A 63 14.714 -5.238 5.463 1.00 1.42 O ATOM 932 CB HIS A 63 16.861 -3.962 3.748 1.00 1.49 C ATOM 933 CG HIS A 63 18.352 -3.938 3.887 1.00 1.71 C ATOM 934 ND1 HIS A 63 19.001 -4.262 5.060 1.00 2.10 N ATOM 935 CD2 HIS A 63 19.322 -3.625 2.997 1.00 1.99 C ATOM 936 CE1 HIS A 63 20.303 -4.148 4.884 1.00 2.43 C ATOM 937 NE2 HIS A 63 20.523 -3.764 3.643 1.00 2.36 N ATOM 0 H HIS A 63 16.094 -5.073 1.579 1.00 1.30 H new ATOM 0 HA HIS A 63 16.909 -6.057 4.202 1.00 1.38 H new ATOM 0 HB2 HIS A 63 16.579 -3.395 2.861 1.00 1.49 H new ATOM 0 HB3 HIS A 63 16.417 -3.454 4.605 1.00 1.49 H new ATOM 0 HD2 HIS A 63 19.177 -3.322 1.970 1.00 1.99 H new ATOM 0 HE1 HIS A 63 21.060 -4.337 5.630 1.00 2.43 H new ATOM 0 HE2 HIS A 63 21.440 -3.597 3.229 1.00 2.36 H new ATOM 946 N GLY A 64 13.882 -5.557 3.404 1.00 1.08 N ATOM 947 CA GLY A 64 12.508 -5.505 3.855 1.00 1.04 C ATOM 948 C GLY A 64 11.927 -4.117 3.701 1.00 0.92 C ATOM 949 O GLY A 64 10.995 -3.741 4.410 1.00 1.01 O ATOM 0 H GLY A 64 13.999 -5.737 2.407 1.00 1.08 H new ATOM 0 HA2 GLY A 64 11.910 -6.216 3.286 1.00 1.04 H new ATOM 0 HA3 GLY A 64 12.455 -5.809 4.900 1.00 1.04 H new ATOM 953 N MET A 65 12.494 -3.353 2.775 1.00 0.80 N ATOM 954 CA MET A 65 12.022 -2.004 2.498 1.00 0.75 C ATOM 955 C MET A 65 10.864 -2.060 1.523 1.00 0.57 C ATOM 956 O MET A 65 10.953 -2.717 0.488 1.00 0.53 O ATOM 957 CB MET A 65 13.147 -1.138 1.924 1.00 0.88 C ATOM 958 CG MET A 65 14.229 -0.766 2.929 1.00 1.22 C ATOM 959 SD MET A 65 13.739 0.553 4.067 1.00 1.93 S ATOM 960 CE MET A 65 12.640 -0.317 5.186 1.00 2.74 C ATOM 0 H MET A 65 13.285 -3.647 2.202 1.00 0.80 H new ATOM 0 HA MET A 65 11.689 -1.554 3.434 1.00 0.75 H new ATOM 0 HB2 MET A 65 13.609 -1.668 1.091 1.00 0.88 H new ATOM 0 HB3 MET A 65 12.714 -0.223 1.519 1.00 0.88 H new ATOM 0 HG2 MET A 65 14.497 -1.651 3.506 1.00 1.22 H new ATOM 0 HG3 MET A 65 15.123 -0.455 2.389 1.00 1.22 H new ATOM 0 HE1 MET A 65 12.775 0.064 6.198 1.00 2.74 H new ATOM 0 HE2 MET A 65 11.607 -0.162 4.875 1.00 2.74 H new ATOM 0 HE3 MET A 65 12.869 -1.382 5.166 1.00 2.74 H new ATOM 970 N ALA A 66 9.791 -1.360 1.847 1.00 0.52 N ATOM 971 CA ALA A 66 8.576 -1.424 1.060 1.00 0.43 C ATOM 972 C ALA A 66 8.319 -0.084 0.408 1.00 0.36 C ATOM 973 O ALA A 66 7.902 0.872 1.064 1.00 0.42 O ATOM 974 CB ALA A 66 7.394 -1.837 1.928 1.00 0.54 C ATOM 0 H ALA A 66 9.738 -0.738 2.654 1.00 0.52 H new ATOM 0 HA ALA A 66 8.699 -2.177 0.281 1.00 0.43 H new ATOM 0 HB1 ALA A 66 6.492 -1.879 1.318 1.00 0.54 H new ATOM 0 HB2 ALA A 66 7.586 -2.819 2.360 1.00 0.54 H new ATOM 0 HB3 ALA A 66 7.258 -1.109 2.728 1.00 0.54 H new ATOM 980 N THR A 67 8.595 -0.002 -0.874 1.00 0.30 N ATOM 981 CA THR A 67 8.452 1.248 -1.581 1.00 0.30 C ATOM 982 C THR A 67 7.204 1.219 -2.448 1.00 0.25 C ATOM 983 O THR A 67 7.005 0.295 -3.240 1.00 0.26 O ATOM 984 CB THR A 67 9.691 1.534 -2.442 1.00 0.36 C ATOM 985 OG1 THR A 67 10.850 0.979 -1.807 1.00 0.71 O ATOM 986 CG2 THR A 67 9.888 3.026 -2.608 1.00 0.66 C ATOM 0 H THR A 67 8.918 -0.783 -1.445 1.00 0.30 H new ATOM 0 HA THR A 67 8.355 2.048 -0.847 1.00 0.30 H new ATOM 0 HB THR A 67 9.546 1.082 -3.423 1.00 0.36 H new ATOM 0 HG1 THR A 67 11.642 1.159 -2.356 1.00 0.71 H new ATOM 0 HG21 THR A 67 10.770 3.211 -3.221 1.00 0.66 H new ATOM 0 HG22 THR A 67 9.012 3.457 -3.094 1.00 0.66 H new ATOM 0 HG23 THR A 67 10.023 3.486 -1.629 1.00 0.66 H new ATOM 994 N LEU A 68 6.364 2.226 -2.274 1.00 0.24 N ATOM 995 CA LEU A 68 5.089 2.304 -2.965 1.00 0.23 C ATOM 996 C LEU A 68 5.303 2.575 -4.450 1.00 0.22 C ATOM 997 O LEU A 68 5.970 3.537 -4.822 1.00 0.34 O ATOM 998 CB LEU A 68 4.247 3.412 -2.328 1.00 0.27 C ATOM 999 CG LEU A 68 2.805 3.531 -2.816 1.00 0.56 C ATOM 1000 CD1 LEU A 68 2.045 2.243 -2.552 1.00 1.18 C ATOM 1001 CD2 LEU A 68 2.126 4.704 -2.126 1.00 1.09 C ATOM 0 H LEU A 68 6.547 3.012 -1.650 1.00 0.24 H new ATOM 0 HA LEU A 68 4.564 1.353 -2.873 1.00 0.23 H new ATOM 0 HB2 LEU A 68 4.231 3.253 -1.250 1.00 0.27 H new ATOM 0 HB3 LEU A 68 4.747 4.365 -2.502 1.00 0.27 H new ATOM 0 HG LEU A 68 2.808 3.707 -3.892 1.00 0.56 H new ATOM 0 HD11 LEU A 68 1.019 2.347 -2.906 1.00 1.18 H new ATOM 0 HD12 LEU A 68 2.529 1.420 -3.078 1.00 1.18 H new ATOM 0 HD13 LEU A 68 2.040 2.036 -1.482 1.00 1.18 H new ATOM 0 HD21 LEU A 68 1.097 4.786 -2.476 1.00 1.09 H new ATOM 0 HD22 LEU A 68 2.130 4.544 -1.048 1.00 1.09 H new ATOM 0 HD23 LEU A 68 2.663 5.624 -2.359 1.00 1.09 H new ATOM 1013 N VAL A 69 4.749 1.711 -5.289 1.00 0.21 N ATOM 1014 CA VAL A 69 4.913 1.830 -6.732 1.00 0.23 C ATOM 1015 C VAL A 69 3.720 2.551 -7.342 1.00 0.23 C ATOM 1016 O VAL A 69 3.869 3.561 -8.028 1.00 0.30 O ATOM 1017 CB VAL A 69 5.060 0.445 -7.397 1.00 0.29 C ATOM 1018 CG1 VAL A 69 5.415 0.590 -8.869 1.00 1.01 C ATOM 1019 CG2 VAL A 69 6.100 -0.387 -6.666 1.00 0.98 C ATOM 0 H VAL A 69 4.180 0.917 -4.994 1.00 0.21 H new ATOM 0 HA VAL A 69 5.822 2.403 -6.912 1.00 0.23 H new ATOM 0 HB VAL A 69 4.103 -0.073 -7.332 1.00 0.29 H new ATOM 0 HG11 VAL A 69 5.514 -0.398 -9.318 1.00 1.01 H new ATOM 0 HG12 VAL A 69 4.628 1.144 -9.380 1.00 1.01 H new ATOM 0 HG13 VAL A 69 6.358 1.128 -8.965 1.00 1.01 H new ATOM 0 HG21 VAL A 69 6.191 -1.361 -7.148 1.00 0.98 H new ATOM 0 HG22 VAL A 69 7.062 0.125 -6.696 1.00 0.98 H new ATOM 0 HG23 VAL A 69 5.794 -0.523 -5.629 1.00 0.98 H new ATOM 1029 N THR A 70 2.536 2.019 -7.078 1.00 0.19 N ATOM 1030 CA THR A 70 1.295 2.602 -7.570 1.00 0.21 C ATOM 1031 C THR A 70 0.218 2.472 -6.503 1.00 0.22 C ATOM 1032 O THR A 70 0.336 1.632 -5.611 1.00 0.32 O ATOM 1033 CB THR A 70 0.805 1.919 -8.872 1.00 0.28 C ATOM 1034 OG1 THR A 70 0.639 0.508 -8.672 1.00 0.42 O ATOM 1035 CG2 THR A 70 1.768 2.158 -10.028 1.00 0.37 C ATOM 0 H THR A 70 2.408 1.175 -6.520 1.00 0.19 H new ATOM 0 HA THR A 70 1.490 3.651 -7.795 1.00 0.21 H new ATOM 0 HB THR A 70 -0.157 2.365 -9.127 1.00 0.28 H new ATOM 0 HG1 THR A 70 1.432 0.145 -8.225 1.00 0.42 H new ATOM 0 HG21 THR A 70 1.391 1.664 -10.924 1.00 0.37 H new ATOM 0 HG22 THR A 70 1.855 3.229 -10.213 1.00 0.37 H new ATOM 0 HG23 THR A 70 2.748 1.753 -9.775 1.00 0.37 H new ATOM 1043 N VAL A 71 -0.815 3.298 -6.588 1.00 0.20 N ATOM 1044 CA VAL A 71 -1.936 3.216 -5.666 1.00 0.20 C ATOM 1045 C VAL A 71 -3.183 3.830 -6.298 1.00 0.20 C ATOM 1046 O VAL A 71 -3.142 4.934 -6.848 1.00 0.25 O ATOM 1047 CB VAL A 71 -1.631 3.897 -4.302 1.00 0.24 C ATOM 1048 CG1 VAL A 71 -1.497 5.397 -4.439 1.00 0.32 C ATOM 1049 CG2 VAL A 71 -2.700 3.570 -3.275 1.00 0.24 C ATOM 0 H VAL A 71 -0.899 4.034 -7.289 1.00 0.20 H new ATOM 0 HA VAL A 71 -2.113 2.160 -5.465 1.00 0.20 H new ATOM 0 HB VAL A 71 -0.676 3.499 -3.959 1.00 0.24 H new ATOM 0 HG11 VAL A 71 -1.284 5.834 -3.463 1.00 0.32 H new ATOM 0 HG12 VAL A 71 -0.683 5.628 -5.126 1.00 0.32 H new ATOM 0 HG13 VAL A 71 -2.427 5.811 -4.827 1.00 0.32 H new ATOM 0 HG21 VAL A 71 -2.460 4.060 -2.331 1.00 0.24 H new ATOM 0 HG22 VAL A 71 -3.667 3.924 -3.632 1.00 0.24 H new ATOM 0 HG23 VAL A 71 -2.741 2.491 -3.124 1.00 0.24 H new ATOM 1059 N ALA A 72 -4.277 3.093 -6.262 1.00 0.23 N ATOM 1060 CA ALA A 72 -5.535 3.571 -6.797 1.00 0.27 C ATOM 1061 C ALA A 72 -6.625 3.472 -5.744 1.00 0.26 C ATOM 1062 O ALA A 72 -6.772 2.434 -5.096 1.00 0.24 O ATOM 1063 CB ALA A 72 -5.918 2.778 -8.038 1.00 0.29 C ATOM 0 H ALA A 72 -4.318 2.155 -5.865 1.00 0.23 H new ATOM 0 HA ALA A 72 -5.420 4.618 -7.079 1.00 0.27 H new ATOM 0 HB1 ALA A 72 -6.866 3.149 -8.429 1.00 0.29 H new ATOM 0 HB2 ALA A 72 -5.143 2.892 -8.796 1.00 0.29 H new ATOM 0 HB3 ALA A 72 -6.020 1.724 -7.779 1.00 0.29 H new ATOM 1069 N PRO A 73 -7.383 4.559 -5.540 1.00 0.37 N ATOM 1070 CA PRO A 73 -8.509 4.575 -4.604 1.00 0.42 C ATOM 1071 C PRO A 73 -9.495 3.447 -4.891 1.00 0.40 C ATOM 1072 O PRO A 73 -10.016 3.332 -6.002 1.00 0.52 O ATOM 1073 CB PRO A 73 -9.164 5.935 -4.854 1.00 0.59 C ATOM 1074 CG PRO A 73 -8.075 6.785 -5.410 1.00 0.81 C ATOM 1075 CD PRO A 73 -7.198 5.861 -6.206 1.00 0.50 C ATOM 0 HA PRO A 73 -8.191 4.431 -3.572 1.00 0.42 H new ATOM 0 HB2 PRO A 73 -9.996 5.851 -5.553 1.00 0.59 H new ATOM 0 HB3 PRO A 73 -9.564 6.357 -3.932 1.00 0.59 H new ATOM 0 HG2 PRO A 73 -8.480 7.577 -6.039 1.00 0.81 H new ATOM 0 HG3 PRO A 73 -7.511 7.269 -4.612 1.00 0.81 H new ATOM 0 HD2 PRO A 73 -7.499 5.823 -7.253 1.00 0.50 H new ATOM 0 HD3 PRO A 73 -6.156 6.179 -6.185 1.00 0.50 H new ATOM 1083 N GLN A 74 -9.732 2.609 -3.894 1.00 0.39 N ATOM 1084 CA GLN A 74 -10.637 1.486 -4.042 1.00 0.42 C ATOM 1085 C GLN A 74 -11.863 1.705 -3.166 1.00 0.38 C ATOM 1086 O GLN A 74 -11.949 2.684 -2.425 1.00 0.49 O ATOM 1087 CB GLN A 74 -9.947 0.159 -3.691 1.00 0.59 C ATOM 1088 CG GLN A 74 -10.156 -0.283 -2.251 1.00 0.72 C ATOM 1089 CD GLN A 74 -9.510 -1.614 -1.934 1.00 0.55 C ATOM 1090 OE1 GLN A 74 -8.405 -1.909 -2.588 1.00 1.08 O flip ATOM 1091 NE2 GLN A 74 -10.005 -2.370 -1.104 1.00 0.47 N flip ATOM 0 H GLN A 74 -9.307 2.688 -2.970 1.00 0.39 H new ATOM 0 HA GLN A 74 -10.946 1.423 -5.085 1.00 0.42 H new ATOM 0 HB2 GLN A 74 -10.319 -0.620 -4.357 1.00 0.59 H new ATOM 0 HB3 GLN A 74 -8.878 0.256 -3.879 1.00 0.59 H new ATOM 0 HG2 GLN A 74 -9.752 0.477 -1.583 1.00 0.72 H new ATOM 0 HG3 GLN A 74 -11.225 -0.349 -2.050 1.00 0.72 H new ATOM 0 HE21 GLN A 74 -10.862 -2.104 -0.619 1.00 0.47 H new ATOM 0 HE22 GLN A 74 -9.559 -3.264 -0.899 1.00 0.47 H new ATOM 1100 N VAL A 75 -12.804 0.793 -3.256 1.00 0.41 N ATOM 1101 CA VAL A 75 -14.071 0.939 -2.554 1.00 0.54 C ATOM 1102 C VAL A 75 -14.411 -0.323 -1.772 1.00 0.60 C ATOM 1103 O VAL A 75 -15.583 -0.613 -1.540 1.00 0.78 O ATOM 1104 CB VAL A 75 -15.212 1.273 -3.539 1.00 0.73 C ATOM 1105 CG1 VAL A 75 -14.999 2.652 -4.150 1.00 1.32 C ATOM 1106 CG2 VAL A 75 -15.314 0.214 -4.629 1.00 1.64 C ATOM 0 H VAL A 75 -12.721 -0.061 -3.808 1.00 0.41 H new ATOM 0 HA VAL A 75 -13.964 1.765 -1.851 1.00 0.54 H new ATOM 0 HB VAL A 75 -16.151 1.280 -2.985 1.00 0.73 H new ATOM 0 HG11 VAL A 75 -15.812 2.873 -4.842 1.00 1.32 H new ATOM 0 HG12 VAL A 75 -14.982 3.402 -3.359 1.00 1.32 H new ATOM 0 HG13 VAL A 75 -14.050 2.670 -4.687 1.00 1.32 H new ATOM 0 HG21 VAL A 75 -16.125 0.471 -5.311 1.00 1.64 H new ATOM 0 HG22 VAL A 75 -14.376 0.169 -5.182 1.00 1.64 H new ATOM 0 HG23 VAL A 75 -15.515 -0.757 -4.176 1.00 1.64 H new