USER MOD reduce.3.24.130724 H: found=0, std=0, add=556, rem=0, adj=12 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 180:sc= 0.272 USER MOD Set 1.2: A 70 THR OG1 : rot 8:sc= 0.239 USER MOD Single : A 4 HIS : no HE2:sc= -0.319 K(o=-0.32,f=-2.2) USER MOD Single : A 11 GLN : amide:sc= -1.26 K(o=-1.3,f=-0.16) USER MOD Single : A 12 SER OG : rot -19:sc= 0.549 USER MOD Single : A 17 SER OG : rot 108:sc= 0.867 USER MOD Single : A 22 HIS : no HE2:sc= 0.277 K(o=0.28,f=-7.1!) USER MOD Single : A 27 SER OG : rot -140:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.369 K(o=-0.37,f=-1.8) USER MOD Single : A 33 MET CE :methyl 162:sc= 0 (180deg=-0.087) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl -155:sc= -0.251 (180deg=-0.952) USER MOD Single : A 46 GLN : amide:sc= -2.68! K(o=-2.7!,f=-0.88) 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=-0.006) USER MOD Single : A 65 MET CE :methyl -157:sc= -0.172 (180deg=-0.842) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 GLN : amide:sc= -4.81! C(o=-4.8!,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 10 N PRO A 2 11.498 -7.177 -6.038 1.00 0.70 N ATOM 11 CA PRO A 2 10.264 -7.614 -6.697 1.00 0.54 C ATOM 12 C PRO A 2 9.063 -6.748 -6.326 1.00 0.42 C ATOM 13 O PRO A 2 8.961 -6.250 -5.200 1.00 0.41 O ATOM 14 CB PRO A 2 10.075 -9.049 -6.190 1.00 0.73 C ATOM 15 CG PRO A 2 10.809 -9.097 -4.896 1.00 0.95 C ATOM 16 CD PRO A 2 11.974 -8.159 -5.045 1.00 0.85 C ATOM 0 HA PRO A 2 10.336 -7.540 -7.782 1.00 0.54 H new ATOM 0 HB2 PRO A 2 9.019 -9.284 -6.055 1.00 0.73 H new ATOM 0 HB3 PRO A 2 10.475 -9.774 -6.898 1.00 0.73 H new ATOM 0 HG2 PRO A 2 10.165 -8.792 -4.071 1.00 0.95 H new ATOM 0 HG3 PRO A 2 11.149 -10.109 -4.678 1.00 0.95 H new ATOM 0 HD2 PRO A 2 12.229 -7.682 -4.099 1.00 0.85 H new ATOM 0 HD3 PRO A 2 12.867 -8.679 -5.391 1.00 0.85 H new ATOM 24 N GLU A 3 8.165 -6.571 -7.284 1.00 0.42 N ATOM 25 CA GLU A 3 6.960 -5.788 -7.078 1.00 0.34 C ATOM 26 C GLU A 3 5.829 -6.690 -6.594 1.00 0.32 C ATOM 27 O GLU A 3 5.593 -7.763 -7.153 1.00 0.45 O ATOM 28 CB GLU A 3 6.562 -5.087 -8.380 1.00 0.40 C ATOM 29 CG GLU A 3 5.392 -4.125 -8.236 1.00 0.46 C ATOM 30 CD GLU A 3 4.925 -3.579 -9.568 1.00 0.75 C ATOM 31 OE1 GLU A 3 5.638 -2.734 -10.151 1.00 1.13 O ATOM 32 OE2 GLU A 3 3.836 -3.976 -10.034 1.00 1.02 O ATOM 0 H GLU A 3 8.252 -6.965 -8.221 1.00 0.42 H new ATOM 0 HA GLU A 3 7.153 -5.031 -6.318 1.00 0.34 H new ATOM 0 HB2 GLU A 3 7.423 -4.540 -8.763 1.00 0.40 H new ATOM 0 HB3 GLU A 3 6.308 -5.842 -9.124 1.00 0.40 H new ATOM 0 HG2 GLU A 3 4.564 -4.636 -7.746 1.00 0.46 H new ATOM 0 HG3 GLU A 3 5.683 -3.297 -7.589 1.00 0.46 H new ATOM 39 N HIS A 4 5.154 -6.259 -5.541 1.00 0.26 N ATOM 40 CA HIS A 4 4.056 -7.016 -4.959 1.00 0.28 C ATOM 41 C HIS A 4 2.836 -6.118 -4.835 1.00 0.27 C ATOM 42 O HIS A 4 2.974 -4.907 -4.676 1.00 0.36 O ATOM 43 CB HIS A 4 4.433 -7.545 -3.569 1.00 0.33 C ATOM 44 CG HIS A 4 5.737 -8.283 -3.512 1.00 0.40 C ATOM 45 ND1 HIS A 4 5.901 -9.562 -3.992 1.00 0.49 N ATOM 46 CD2 HIS A 4 6.941 -7.920 -3.008 1.00 0.46 C ATOM 47 CE1 HIS A 4 7.141 -9.955 -3.784 1.00 0.55 C ATOM 48 NE2 HIS A 4 7.796 -8.979 -3.184 1.00 0.54 N ATOM 0 H HIS A 4 5.350 -5.378 -5.066 1.00 0.26 H new ATOM 0 HA HIS A 4 3.837 -7.863 -5.609 1.00 0.28 H new ATOM 0 HB2 HIS A 4 4.476 -6.706 -2.875 1.00 0.33 H new ATOM 0 HB3 HIS A 4 3.641 -8.207 -3.220 1.00 0.33 H new ATOM 0 HD1 HIS A 4 5.174 -10.120 -4.440 1.00 0.49 H new ATOM 0 HD2 HIS A 4 7.183 -6.972 -2.552 1.00 0.46 H new ATOM 0 HE1 HIS A 4 7.553 -10.915 -4.058 1.00 0.55 H new ATOM 57 N ARG A 5 1.648 -6.695 -4.906 1.00 0.30 N ATOM 58 CA ARG A 5 0.428 -5.921 -4.730 1.00 0.33 C ATOM 59 C ARG A 5 -0.182 -6.184 -3.370 1.00 0.23 C ATOM 60 O ARG A 5 -0.002 -7.262 -2.799 1.00 0.32 O ATOM 61 CB ARG A 5 -0.600 -6.234 -5.814 1.00 0.49 C ATOM 62 CG ARG A 5 -0.173 -5.764 -7.195 1.00 0.85 C ATOM 63 CD ARG A 5 -1.260 -5.965 -8.236 1.00 0.80 C ATOM 64 NE ARG A 5 -0.797 -5.573 -9.568 1.00 1.37 N ATOM 65 CZ ARG A 5 -1.586 -5.110 -10.536 1.00 1.81 C ATOM 66 NH1 ARG A 5 -2.898 -5.032 -10.363 1.00 2.17 N ATOM 67 NH2 ARG A 5 -1.060 -4.735 -11.694 1.00 2.51 N ATOM 0 H ARG A 5 1.501 -7.689 -5.083 1.00 0.30 H new ATOM 0 HA ARG A 5 0.703 -4.869 -4.808 1.00 0.33 H new ATOM 0 HB2 ARG A 5 -0.775 -7.310 -5.841 1.00 0.49 H new ATOM 0 HB3 ARG A 5 -1.548 -5.763 -5.554 1.00 0.49 H new ATOM 0 HG2 ARG A 5 0.093 -4.708 -7.150 1.00 0.85 H new ATOM 0 HG3 ARG A 5 0.723 -6.306 -7.499 1.00 0.85 H new ATOM 0 HD2 ARG A 5 -1.567 -7.011 -8.248 1.00 0.80 H new ATOM 0 HD3 ARG A 5 -2.138 -5.378 -7.966 1.00 0.80 H new ATOM 0 HE ARG A 5 0.199 -5.660 -9.769 1.00 1.37 H new ATOM 0 HH11 ARG A 5 -3.315 -5.328 -9.480 1.00 2.17 H new ATOM 0 HH12 ARG A 5 -3.491 -4.675 -11.112 1.00 2.17 H new ATOM 0 HH21 ARG A 5 -0.053 -4.801 -11.842 1.00 2.51 H new ATOM 0 HH22 ARG A 5 -1.662 -4.380 -12.437 1.00 2.51 H new ATOM 81 N ALA A 6 -0.893 -5.192 -2.858 1.00 0.18 N ATOM 82 CA ALA A 6 -1.579 -5.317 -1.587 1.00 0.24 C ATOM 83 C ALA A 6 -2.728 -4.329 -1.518 1.00 0.21 C ATOM 84 O ALA A 6 -2.700 -3.282 -2.170 1.00 0.23 O ATOM 85 CB ALA A 6 -0.613 -5.080 -0.437 1.00 0.41 C ATOM 0 H ALA A 6 -1.009 -4.285 -3.310 1.00 0.18 H new ATOM 0 HA ALA A 6 -1.976 -6.328 -1.502 1.00 0.24 H new ATOM 0 HB1 ALA A 6 -1.144 -5.177 0.510 1.00 0.41 H new ATOM 0 HB2 ALA A 6 0.191 -5.815 -0.480 1.00 0.41 H new ATOM 0 HB3 ALA A 6 -0.193 -4.077 -0.516 1.00 0.41 H new ATOM 91 N VAL A 7 -3.749 -4.664 -0.753 1.00 0.19 N ATOM 92 CA VAL A 7 -4.845 -3.738 -0.525 1.00 0.16 C ATOM 93 C VAL A 7 -5.010 -3.469 0.965 1.00 0.16 C ATOM 94 O VAL A 7 -4.537 -4.237 1.804 1.00 0.20 O ATOM 95 CB VAL A 7 -6.182 -4.246 -1.119 1.00 0.19 C ATOM 96 CG1 VAL A 7 -6.101 -4.323 -2.635 1.00 0.20 C ATOM 97 CG2 VAL A 7 -6.570 -5.593 -0.535 1.00 0.24 C ATOM 0 H VAL A 7 -3.844 -5.563 -0.281 1.00 0.19 H new ATOM 0 HA VAL A 7 -4.590 -2.811 -1.039 1.00 0.16 H new ATOM 0 HB VAL A 7 -6.958 -3.530 -0.850 1.00 0.19 H new ATOM 0 HG11 VAL A 7 -7.050 -4.682 -3.032 1.00 0.20 H new ATOM 0 HG12 VAL A 7 -5.890 -3.333 -3.039 1.00 0.20 H new ATOM 0 HG13 VAL A 7 -5.305 -5.009 -2.922 1.00 0.20 H new ATOM 0 HG21 VAL A 7 -7.513 -5.921 -0.973 1.00 0.24 H new ATOM 0 HG22 VAL A 7 -5.793 -6.324 -0.758 1.00 0.24 H new ATOM 0 HG23 VAL A 7 -6.684 -5.502 0.545 1.00 0.24 H new ATOM 107 N GLY A 8 -5.640 -2.358 1.298 1.00 0.19 N ATOM 108 CA GLY A 8 -5.900 -2.061 2.687 1.00 0.23 C ATOM 109 C GLY A 8 -6.470 -0.676 2.886 1.00 0.20 C ATOM 110 O GLY A 8 -7.201 -0.170 2.034 1.00 0.28 O ATOM 0 H GLY A 8 -5.975 -1.659 0.635 1.00 0.19 H new ATOM 0 HA2 GLY A 8 -6.596 -2.798 3.089 1.00 0.23 H new ATOM 0 HA3 GLY A 8 -4.974 -2.154 3.255 1.00 0.23 H new ATOM 114 N ARG A 9 -6.118 -0.059 4.001 1.00 0.19 N ATOM 115 CA ARG A 9 -6.654 1.239 4.373 1.00 0.19 C ATOM 116 C ARG A 9 -5.521 2.175 4.730 1.00 0.19 C ATOM 117 O ARG A 9 -4.571 1.777 5.408 1.00 0.24 O ATOM 118 CB ARG A 9 -7.595 1.108 5.574 1.00 0.25 C ATOM 119 CG ARG A 9 -8.367 2.381 5.890 1.00 0.49 C ATOM 120 CD ARG A 9 -8.914 2.371 7.310 1.00 0.63 C ATOM 121 NE ARG A 9 -9.641 1.141 7.618 1.00 1.52 N ATOM 122 CZ ARG A 9 -10.553 1.035 8.583 1.00 2.08 C ATOM 123 NH1 ARG A 9 -10.903 2.097 9.301 1.00 2.10 N ATOM 124 NH2 ARG A 9 -11.120 -0.139 8.824 1.00 3.19 N ATOM 0 H ARG A 9 -5.454 -0.443 4.673 1.00 0.19 H new ATOM 0 HA ARG A 9 -7.212 1.638 3.526 1.00 0.19 H new ATOM 0 HB2 ARG A 9 -8.304 0.302 5.382 1.00 0.25 H new ATOM 0 HB3 ARG A 9 -7.014 0.820 6.450 1.00 0.25 H new ATOM 0 HG2 ARG A 9 -7.715 3.244 5.758 1.00 0.49 H new ATOM 0 HG3 ARG A 9 -9.190 2.492 5.184 1.00 0.49 H new ATOM 0 HD2 ARG A 9 -8.091 2.489 8.014 1.00 0.63 H new ATOM 0 HD3 ARG A 9 -9.576 3.226 7.447 1.00 0.63 H new ATOM 0 HE ARG A 9 -9.437 0.312 7.059 1.00 1.52 H new ATOM 0 HH11 ARG A 9 -10.472 3.003 9.115 1.00 2.10 H new ATOM 0 HH12 ARG A 9 -11.602 2.006 10.038 1.00 2.10 H new ATOM 0 HH21 ARG A 9 -10.857 -0.955 8.272 1.00 3.19 H new ATOM 0 HH22 ARG A 9 -11.819 -0.226 9.562 1.00 3.19 H new ATOM 138 N ILE A 10 -5.614 3.409 4.278 1.00 0.17 N ATOM 139 CA ILE A 10 -4.610 4.398 4.608 1.00 0.18 C ATOM 140 C ILE A 10 -4.696 4.743 6.081 1.00 0.19 C ATOM 141 O ILE A 10 -5.719 5.237 6.555 1.00 0.22 O ATOM 142 CB ILE A 10 -4.752 5.689 3.784 1.00 0.19 C ATOM 143 CG1 ILE A 10 -4.694 5.383 2.291 1.00 0.20 C ATOM 144 CG2 ILE A 10 -3.652 6.669 4.165 1.00 0.21 C ATOM 145 CD1 ILE A 10 -3.409 4.708 1.872 1.00 0.23 C ATOM 0 H ILE A 10 -6.370 3.749 3.684 1.00 0.17 H new ATOM 0 HA ILE A 10 -3.642 3.957 4.369 1.00 0.18 H new ATOM 0 HB ILE A 10 -5.721 6.138 4.003 1.00 0.19 H new ATOM 0 HG12 ILE A 10 -5.536 4.744 2.024 1.00 0.20 H new ATOM 0 HG13 ILE A 10 -4.808 6.311 1.732 1.00 0.20 H new ATOM 0 HG21 ILE A 10 -3.758 7.581 3.578 1.00 0.21 H new ATOM 0 HG22 ILE A 10 -3.730 6.909 5.225 1.00 0.21 H new ATOM 0 HG23 ILE A 10 -2.679 6.220 3.965 1.00 0.21 H new ATOM 0 HD11 ILE A 10 -3.431 4.518 0.799 1.00 0.23 H new ATOM 0 HD12 ILE A 10 -2.564 5.355 2.108 1.00 0.23 H new ATOM 0 HD13 ILE A 10 -3.303 3.764 2.406 1.00 0.23 H new ATOM 157 N GLN A 11 -3.630 4.464 6.802 1.00 0.21 N ATOM 158 CA GLN A 11 -3.592 4.736 8.221 1.00 0.26 C ATOM 159 C GLN A 11 -3.206 6.187 8.450 1.00 0.26 C ATOM 160 O GLN A 11 -3.877 6.909 9.188 1.00 0.32 O ATOM 161 CB GLN A 11 -2.596 3.800 8.907 1.00 0.34 C ATOM 162 CG GLN A 11 -2.711 3.787 10.420 1.00 0.62 C ATOM 163 CD GLN A 11 -4.046 3.248 10.897 1.00 0.60 C ATOM 164 OE1 GLN A 11 -4.562 3.658 11.934 1.00 1.13 O ATOM 165 NE2 GLN A 11 -4.604 2.310 10.148 1.00 0.52 N ATOM 0 H GLN A 11 -2.778 4.048 6.427 1.00 0.21 H new ATOM 0 HA GLN A 11 -4.579 4.562 8.650 1.00 0.26 H new ATOM 0 HB2 GLN A 11 -2.745 2.788 8.532 1.00 0.34 H new ATOM 0 HB3 GLN A 11 -1.584 4.096 8.631 1.00 0.34 H new ATOM 0 HG2 GLN A 11 -1.908 3.179 10.837 1.00 0.62 H new ATOM 0 HG3 GLN A 11 -2.575 4.799 10.800 1.00 0.62 H new ATOM 0 HE21 GLN A 11 -4.142 1.998 9.294 1.00 0.52 H new ATOM 0 HE22 GLN A 11 -5.496 1.900 10.425 1.00 0.52 H new ATOM 174 N SER A 12 -2.126 6.610 7.801 1.00 0.24 N ATOM 175 CA SER A 12 -1.649 7.984 7.900 1.00 0.26 C ATOM 176 C SER A 12 -0.720 8.316 6.738 1.00 0.24 C ATOM 177 O SER A 12 0.073 7.478 6.314 1.00 0.31 O ATOM 178 CB SER A 12 -0.886 8.194 9.209 1.00 0.33 C ATOM 179 OG SER A 12 -1.663 7.820 10.336 1.00 0.75 O ATOM 0 H SER A 12 -1.561 6.015 7.196 1.00 0.24 H new ATOM 0 HA SER A 12 -2.520 8.639 7.872 1.00 0.26 H new ATOM 0 HB2 SER A 12 0.034 7.610 9.191 1.00 0.33 H new ATOM 0 HB3 SER A 12 -0.597 9.241 9.298 1.00 0.33 H new ATOM 0 HG SER A 12 -2.611 7.800 10.088 1.00 0.75 H new ATOM 185 N ILE A 13 -0.821 9.534 6.227 1.00 0.28 N ATOM 186 CA ILE A 13 0.123 10.025 5.236 1.00 0.30 C ATOM 187 C ILE A 13 1.283 10.725 5.945 1.00 0.36 C ATOM 188 O ILE A 13 1.063 11.556 6.829 1.00 0.44 O ATOM 189 CB ILE A 13 -0.550 11.003 4.243 1.00 0.41 C ATOM 190 CG1 ILE A 13 -1.515 10.242 3.329 1.00 0.47 C ATOM 191 CG2 ILE A 13 0.493 11.749 3.417 1.00 0.49 C ATOM 192 CD1 ILE A 13 -2.253 11.121 2.343 1.00 0.77 C ATOM 0 H ILE A 13 -1.549 10.201 6.483 1.00 0.28 H new ATOM 0 HA ILE A 13 0.492 9.173 4.665 1.00 0.30 H new ATOM 0 HB ILE A 13 -1.113 11.740 4.815 1.00 0.41 H new ATOM 0 HG12 ILE A 13 -0.956 9.485 2.778 1.00 0.47 H new ATOM 0 HG13 ILE A 13 -2.243 9.715 3.945 1.00 0.47 H new ATOM 0 HG21 ILE A 13 -0.007 12.429 2.728 1.00 0.49 H new ATOM 0 HG22 ILE A 13 1.143 12.319 4.081 1.00 0.49 H new ATOM 0 HG23 ILE A 13 1.089 11.033 2.851 1.00 0.49 H new ATOM 0 HD11 ILE A 13 -2.916 10.507 1.733 1.00 0.77 H new ATOM 0 HD12 ILE A 13 -2.841 11.862 2.885 1.00 0.77 H new ATOM 0 HD13 ILE A 13 -1.535 11.629 1.699 1.00 0.77 H new ATOM 204 N GLY A 14 2.498 10.378 5.563 1.00 0.44 N ATOM 205 CA GLY A 14 3.675 10.911 6.221 1.00 0.60 C ATOM 206 C GLY A 14 4.465 11.858 5.344 1.00 0.77 C ATOM 207 O GLY A 14 3.958 12.367 4.342 1.00 1.06 O ATOM 0 H GLY A 14 2.695 9.730 4.801 1.00 0.44 H new ATOM 0 HA2 GLY A 14 3.372 11.433 7.129 1.00 0.60 H new ATOM 0 HA3 GLY A 14 4.318 10.086 6.527 1.00 0.60 H new ATOM 211 N GLU A 15 5.716 12.077 5.725 1.00 0.88 N ATOM 212 CA GLU A 15 6.594 13.019 5.044 1.00 1.05 C ATOM 213 C GLU A 15 6.983 12.534 3.646 1.00 0.84 C ATOM 214 O GLU A 15 6.967 13.303 2.684 1.00 1.00 O ATOM 215 CB GLU A 15 7.842 13.256 5.902 1.00 1.34 C ATOM 216 CG GLU A 15 8.528 11.972 6.346 1.00 1.90 C ATOM 217 CD GLU A 15 9.616 12.217 7.367 1.00 2.12 C ATOM 218 OE1 GLU A 15 10.715 12.657 6.971 1.00 2.51 O ATOM 219 OE2 GLU A 15 9.381 11.967 8.565 1.00 2.50 O ATOM 0 H GLU A 15 6.152 11.605 6.517 1.00 0.88 H new ATOM 0 HA GLU A 15 6.054 13.957 4.912 1.00 1.05 H new ATOM 0 HB2 GLU A 15 8.552 13.861 5.337 1.00 1.34 H new ATOM 0 HB3 GLU A 15 7.563 13.833 6.784 1.00 1.34 H new ATOM 0 HG2 GLU A 15 7.785 11.295 6.767 1.00 1.90 H new ATOM 0 HG3 GLU A 15 8.957 11.474 5.476 1.00 1.90 H new ATOM 226 N ARG A 16 7.315 11.257 3.538 1.00 0.60 N ATOM 227 CA ARG A 16 7.757 10.674 2.271 1.00 0.53 C ATOM 228 C ARG A 16 7.237 9.261 2.135 1.00 0.38 C ATOM 229 O ARG A 16 7.739 8.470 1.343 1.00 0.41 O ATOM 230 CB ARG A 16 9.291 10.683 2.153 1.00 0.67 C ATOM 231 CG ARG A 16 10.049 10.477 3.468 1.00 0.91 C ATOM 232 CD ARG A 16 9.887 9.064 4.015 1.00 1.39 C ATOM 233 NE ARG A 16 10.654 8.853 5.246 1.00 2.20 N ATOM 234 CZ ARG A 16 10.454 7.835 6.087 1.00 2.95 C ATOM 235 NH1 ARG A 16 9.486 6.958 5.858 1.00 3.02 N ATOM 236 NH2 ARG A 16 11.208 7.704 7.169 1.00 3.93 N ATOM 0 H ARG A 16 7.288 10.597 4.315 1.00 0.60 H new ATOM 0 HA ARG A 16 7.352 11.286 1.465 1.00 0.53 H new ATOM 0 HB2 ARG A 16 9.590 9.902 1.454 1.00 0.67 H new ATOM 0 HB3 ARG A 16 9.600 11.634 1.719 1.00 0.67 H new ATOM 0 HG2 ARG A 16 11.108 10.684 3.311 1.00 0.91 H new ATOM 0 HG3 ARG A 16 9.691 11.193 4.207 1.00 0.91 H new ATOM 0 HD2 ARG A 16 8.832 8.871 4.209 1.00 1.39 H new ATOM 0 HD3 ARG A 16 10.209 8.346 3.261 1.00 1.39 H new ATOM 0 HE ARG A 16 11.386 9.525 5.475 1.00 2.20 H new ATOM 0 HH11 ARG A 16 8.890 7.059 5.036 1.00 3.02 H new ATOM 0 HH12 ARG A 16 9.337 6.182 6.503 1.00 3.02 H new ATOM 0 HH21 ARG A 16 11.945 8.382 7.362 1.00 3.93 H new ATOM 0 HH22 ARG A 16 11.051 6.925 7.808 1.00 3.93 H new ATOM 250 N SER A 17 6.246 8.954 2.932 1.00 0.33 N ATOM 251 CA SER A 17 5.689 7.626 2.993 1.00 0.37 C ATOM 252 C SER A 17 4.289 7.704 3.557 1.00 0.39 C ATOM 253 O SER A 17 3.910 8.736 4.093 1.00 0.54 O ATOM 254 CB SER A 17 6.575 6.765 3.879 1.00 0.47 C ATOM 255 OG SER A 17 7.026 7.515 4.994 1.00 0.94 O ATOM 0 H SER A 17 5.800 9.622 3.561 1.00 0.33 H new ATOM 0 HA SER A 17 5.642 7.183 1.998 1.00 0.37 H new ATOM 0 HB2 SER A 17 6.021 5.890 4.220 1.00 0.47 H new ATOM 0 HB3 SER A 17 7.428 6.400 3.308 1.00 0.47 H new ATOM 0 HG SER A 17 6.566 7.208 5.803 1.00 0.94 H new ATOM 261 N LEU A 18 3.521 6.644 3.438 1.00 0.35 N ATOM 262 CA LEU A 18 2.237 6.586 4.110 1.00 0.35 C ATOM 263 C LEU A 18 2.097 5.242 4.798 1.00 0.26 C ATOM 264 O LEU A 18 2.364 4.201 4.199 1.00 0.30 O ATOM 265 CB LEU A 18 1.055 6.792 3.149 1.00 0.46 C ATOM 266 CG LEU A 18 1.385 7.345 1.756 1.00 0.45 C ATOM 267 CD1 LEU A 18 0.232 7.087 0.799 1.00 1.03 C ATOM 268 CD2 LEU A 18 1.675 8.835 1.820 1.00 0.78 C ATOM 0 H LEU A 18 3.757 5.817 2.889 1.00 0.35 H new ATOM 0 HA LEU A 18 2.210 7.400 4.835 1.00 0.35 H new ATOM 0 HB2 LEU A 18 0.548 5.835 3.024 1.00 0.46 H new ATOM 0 HB3 LEU A 18 0.345 7.469 3.624 1.00 0.46 H new ATOM 0 HG LEU A 18 2.275 6.832 1.391 1.00 0.45 H new ATOM 0 HD11 LEU A 18 0.480 7.485 -0.185 1.00 1.03 H new ATOM 0 HD12 LEU A 18 0.055 6.014 0.723 1.00 1.03 H new ATOM 0 HD13 LEU A 18 -0.667 7.577 1.172 1.00 1.03 H new ATOM 0 HD21 LEU A 18 1.906 9.204 0.821 1.00 0.78 H new ATOM 0 HD22 LEU A 18 0.801 9.359 2.207 1.00 0.78 H new ATOM 0 HD23 LEU A 18 2.526 9.012 2.478 1.00 0.78 H new ATOM 280 N ILE A 19 1.704 5.265 6.055 1.00 0.20 N ATOM 281 CA ILE A 19 1.478 4.040 6.796 1.00 0.19 C ATOM 282 C ILE A 19 0.128 3.468 6.385 1.00 0.17 C ATOM 283 O ILE A 19 -0.888 4.160 6.447 1.00 0.19 O ATOM 284 CB ILE A 19 1.512 4.251 8.333 1.00 0.22 C ATOM 285 CG1 ILE A 19 2.829 4.899 8.786 1.00 0.28 C ATOM 286 CG2 ILE A 19 1.320 2.921 9.051 1.00 0.28 C ATOM 287 CD1 ILE A 19 2.883 6.405 8.604 1.00 0.56 C ATOM 0 H ILE A 19 1.534 6.119 6.586 1.00 0.20 H new ATOM 0 HA ILE A 19 2.287 3.349 6.557 1.00 0.19 H new ATOM 0 HB ILE A 19 0.696 4.926 8.591 1.00 0.22 H new ATOM 0 HG12 ILE A 19 2.991 4.667 9.839 1.00 0.28 H new ATOM 0 HG13 ILE A 19 3.651 4.449 8.230 1.00 0.28 H new ATOM 0 HG21 ILE A 19 1.346 3.082 10.129 1.00 0.28 H new ATOM 0 HG22 ILE A 19 0.358 2.492 8.771 1.00 0.28 H new ATOM 0 HG23 ILE A 19 2.119 2.236 8.767 1.00 0.28 H new ATOM 0 HD11 ILE A 19 3.847 6.779 8.949 1.00 0.56 H new ATOM 0 HD12 ILE A 19 2.756 6.649 7.549 1.00 0.56 H new ATOM 0 HD13 ILE A 19 2.085 6.870 9.183 1.00 0.56 H new ATOM 299 N ILE A 20 0.119 2.225 5.938 1.00 0.15 N ATOM 300 CA ILE A 20 -1.091 1.622 5.410 1.00 0.15 C ATOM 301 C ILE A 20 -1.401 0.303 6.107 1.00 0.15 C ATOM 302 O ILE A 20 -0.564 -0.605 6.145 1.00 0.16 O ATOM 303 CB ILE A 20 -0.966 1.369 3.890 1.00 0.17 C ATOM 304 CG1 ILE A 20 -0.642 2.675 3.154 1.00 0.20 C ATOM 305 CG2 ILE A 20 -2.247 0.752 3.341 1.00 0.20 C ATOM 306 CD1 ILE A 20 -0.378 2.493 1.673 1.00 0.21 C ATOM 0 H ILE A 20 0.936 1.614 5.930 1.00 0.15 H new ATOM 0 HA ILE A 20 -1.904 2.324 5.595 1.00 0.15 H new ATOM 0 HB ILE A 20 -0.149 0.667 3.725 1.00 0.17 H new ATOM 0 HG12 ILE A 20 -1.472 3.369 3.283 1.00 0.20 H new ATOM 0 HG13 ILE A 20 0.232 3.134 3.616 1.00 0.20 H new ATOM 0 HG21 ILE A 20 -2.139 0.582 2.270 1.00 0.20 H new ATOM 0 HG22 ILE A 20 -2.437 -0.197 3.842 1.00 0.20 H new ATOM 0 HG23 ILE A 20 -3.082 1.430 3.518 1.00 0.20 H new ATOM 0 HD11 ILE A 20 -0.156 3.460 1.221 1.00 0.21 H new ATOM 0 HD12 ILE A 20 0.472 1.824 1.534 1.00 0.21 H new ATOM 0 HD13 ILE A 20 -1.259 2.063 1.196 1.00 0.21 H new ATOM 318 N ALA A 21 -2.593 0.208 6.677 1.00 0.17 N ATOM 319 CA ALA A 21 -3.086 -1.061 7.186 1.00 0.18 C ATOM 320 C ALA A 21 -3.427 -1.976 6.020 1.00 0.17 C ATOM 321 O ALA A 21 -4.506 -1.880 5.440 1.00 0.20 O ATOM 322 CB ALA A 21 -4.310 -0.857 8.060 1.00 0.22 C ATOM 0 H ALA A 21 -3.234 0.992 6.798 1.00 0.17 H new ATOM 0 HA ALA A 21 -2.307 -1.518 7.796 1.00 0.18 H new ATOM 0 HB1 ALA A 21 -4.659 -1.822 8.428 1.00 0.22 H new ATOM 0 HB2 ALA A 21 -4.052 -0.218 8.905 1.00 0.22 H new ATOM 0 HB3 ALA A 21 -5.100 -0.384 7.476 1.00 0.22 H new ATOM 328 N HIS A 22 -2.489 -2.831 5.654 1.00 0.17 N ATOM 329 CA HIS A 22 -2.660 -3.700 4.501 1.00 0.19 C ATOM 330 C HIS A 22 -3.030 -5.105 4.935 1.00 0.21 C ATOM 331 O HIS A 22 -2.718 -5.525 6.052 1.00 0.21 O ATOM 332 CB HIS A 22 -1.381 -3.739 3.652 1.00 0.22 C ATOM 333 CG HIS A 22 -0.169 -4.232 4.393 1.00 0.21 C ATOM 334 ND1 HIS A 22 0.074 -5.566 4.645 1.00 0.24 N ATOM 335 CD2 HIS A 22 0.868 -3.555 4.936 1.00 0.24 C ATOM 336 CE1 HIS A 22 1.208 -5.687 5.309 1.00 0.27 C ATOM 337 NE2 HIS A 22 1.710 -4.482 5.498 1.00 0.27 N ATOM 0 H HIS A 22 -1.599 -2.943 6.139 1.00 0.17 H new ATOM 0 HA HIS A 22 -3.471 -3.293 3.897 1.00 0.19 H new ATOM 0 HB2 HIS A 22 -1.551 -4.380 2.787 1.00 0.22 H new ATOM 0 HB3 HIS A 22 -1.179 -2.738 3.272 1.00 0.22 H new ATOM 0 HD1 HIS A 22 -0.529 -6.339 4.362 1.00 0.24 H new ATOM 0 HD2 HIS A 22 1.008 -2.484 4.929 1.00 0.24 H new ATOM 0 HE1 HIS A 22 1.650 -6.615 5.641 1.00 0.27 H new ATOM 346 N GLU A 23 -3.687 -5.820 4.040 1.00 0.26 N ATOM 347 CA GLU A 23 -4.011 -7.220 4.252 1.00 0.31 C ATOM 348 C GLU A 23 -2.752 -8.095 4.198 1.00 0.33 C ATOM 349 O GLU A 23 -1.628 -7.587 4.273 1.00 0.32 O ATOM 350 CB GLU A 23 -5.070 -7.668 3.249 1.00 0.42 C ATOM 351 CG GLU A 23 -4.830 -7.219 1.832 1.00 1.27 C ATOM 352 CD GLU A 23 -3.810 -8.049 1.099 1.00 2.11 C ATOM 353 OE1 GLU A 23 -3.904 -9.293 1.156 1.00 2.23 O ATOM 354 OE2 GLU A 23 -2.906 -7.459 0.482 1.00 3.05 O ATOM 0 H GLU A 23 -4.011 -5.448 3.147 1.00 0.26 H new ATOM 0 HA GLU A 23 -4.428 -7.339 5.252 1.00 0.31 H new ATOM 0 HB2 GLU A 23 -5.128 -8.756 3.265 1.00 0.42 H new ATOM 0 HB3 GLU A 23 -6.040 -7.292 3.575 1.00 0.42 H new ATOM 0 HG2 GLU A 23 -5.772 -7.251 1.285 1.00 1.27 H new ATOM 0 HG3 GLU A 23 -4.502 -6.180 1.840 1.00 1.27 H new ATOM 361 N ALA A 24 -2.936 -9.401 4.073 1.00 0.41 N ATOM 362 CA ALA A 24 -1.829 -10.349 4.192 1.00 0.49 C ATOM 363 C ALA A 24 -0.874 -10.303 2.997 1.00 0.67 C ATOM 364 O ALA A 24 0.236 -10.816 3.075 1.00 1.50 O ATOM 365 CB ALA A 24 -2.358 -11.759 4.392 1.00 0.56 C ATOM 0 H ALA A 24 -3.842 -9.833 3.889 1.00 0.41 H new ATOM 0 HA ALA A 24 -1.252 -10.050 5.067 1.00 0.49 H new ATOM 0 HB1 ALA A 24 -1.522 -12.453 4.479 1.00 0.56 H new ATOM 0 HB2 ALA A 24 -2.957 -11.797 5.302 1.00 0.56 H new ATOM 0 HB3 ALA A 24 -2.976 -12.040 3.539 1.00 0.56 H new ATOM 371 N ILE A 25 -1.299 -9.694 1.903 1.00 0.48 N ATOM 372 CA ILE A 25 -0.459 -9.562 0.716 1.00 0.48 C ATOM 373 C ILE A 25 -0.125 -10.936 0.136 1.00 0.58 C ATOM 374 O ILE A 25 0.925 -11.517 0.435 1.00 0.63 O ATOM 375 CB ILE A 25 0.858 -8.801 1.007 1.00 0.41 C ATOM 376 CG1 ILE A 25 0.567 -7.456 1.680 1.00 0.35 C ATOM 377 CG2 ILE A 25 1.644 -8.586 -0.281 1.00 0.47 C ATOM 378 CD1 ILE A 25 1.812 -6.651 1.994 1.00 0.58 C ATOM 0 H ILE A 25 -2.226 -9.279 1.808 1.00 0.48 H new ATOM 0 HA ILE A 25 -1.033 -8.983 -0.007 1.00 0.48 H new ATOM 0 HB ILE A 25 1.459 -9.405 1.687 1.00 0.41 H new ATOM 0 HG12 ILE A 25 -0.082 -6.868 1.031 1.00 0.35 H new ATOM 0 HG13 ILE A 25 0.017 -7.633 2.604 1.00 0.35 H new ATOM 0 HG21 ILE A 25 2.567 -8.050 -0.059 1.00 0.47 H new ATOM 0 HG22 ILE A 25 1.884 -9.552 -0.727 1.00 0.47 H new ATOM 0 HG23 ILE A 25 1.045 -8.003 -0.980 1.00 0.47 H new ATOM 0 HD11 ILE A 25 1.528 -5.712 2.469 1.00 0.58 H new ATOM 0 HD12 ILE A 25 2.452 -7.220 2.668 1.00 0.58 H new ATOM 0 HD13 ILE A 25 2.352 -6.442 1.071 1.00 0.58 H new ATOM 390 N PRO A 26 -1.006 -11.477 -0.710 1.00 0.66 N ATOM 391 CA PRO A 26 -0.810 -12.799 -1.309 1.00 0.77 C ATOM 392 C PRO A 26 0.354 -12.819 -2.298 1.00 0.80 C ATOM 393 O PRO A 26 0.769 -13.876 -2.772 1.00 0.96 O ATOM 394 CB PRO A 26 -2.131 -13.066 -2.033 1.00 0.87 C ATOM 395 CG PRO A 26 -2.703 -11.715 -2.297 1.00 0.97 C ATOM 396 CD PRO A 26 -2.266 -10.847 -1.150 1.00 0.70 C ATOM 0 HA PRO A 26 -0.562 -13.551 -0.560 1.00 0.77 H new ATOM 0 HB2 PRO A 26 -1.969 -13.615 -2.961 1.00 0.87 H new ATOM 0 HB3 PRO A 26 -2.803 -13.667 -1.420 1.00 0.87 H new ATOM 0 HG2 PRO A 26 -2.343 -11.318 -3.246 1.00 0.97 H new ATOM 0 HG3 PRO A 26 -3.790 -11.758 -2.362 1.00 0.97 H new ATOM 0 HD2 PRO A 26 -2.112 -9.814 -1.463 1.00 0.70 H new ATOM 0 HD3 PRO A 26 -3.008 -10.831 -0.352 1.00 0.70 H new ATOM 404 N SER A 27 0.878 -11.641 -2.607 1.00 0.72 N ATOM 405 CA SER A 27 1.991 -11.520 -3.538 1.00 0.74 C ATOM 406 C SER A 27 3.335 -11.653 -2.819 1.00 0.73 C ATOM 407 O SER A 27 4.354 -11.933 -3.448 1.00 0.80 O ATOM 408 CB SER A 27 1.920 -10.175 -4.260 1.00 0.73 C ATOM 409 OG SER A 27 0.637 -9.962 -4.821 1.00 1.10 O ATOM 0 H SER A 27 0.549 -10.754 -2.226 1.00 0.72 H new ATOM 0 HA SER A 27 1.914 -12.329 -4.264 1.00 0.74 H new ATOM 0 HB2 SER A 27 2.152 -9.371 -3.561 1.00 0.73 H new ATOM 0 HB3 SER A 27 2.674 -10.141 -5.046 1.00 0.73 H new ATOM 0 HG SER A 27 0.731 -9.545 -5.703 1.00 1.10 H new ATOM 415 N ALA A 28 3.342 -11.438 -1.507 1.00 0.69 N ATOM 416 CA ALA A 28 4.590 -11.473 -0.746 1.00 0.74 C ATOM 417 C ALA A 28 4.537 -12.474 0.404 1.00 0.79 C ATOM 418 O ALA A 28 5.542 -12.688 1.084 1.00 0.89 O ATOM 419 CB ALA A 28 4.923 -10.085 -0.221 1.00 0.72 C ATOM 0 H ALA A 28 2.509 -11.240 -0.952 1.00 0.69 H new ATOM 0 HA ALA A 28 5.376 -11.802 -1.425 1.00 0.74 H new ATOM 0 HB1 ALA A 28 5.854 -10.123 0.344 1.00 0.72 H new ATOM 0 HB2 ALA A 28 5.035 -9.396 -1.058 1.00 0.72 H new ATOM 0 HB3 ALA A 28 4.119 -9.739 0.428 1.00 0.72 H new ATOM 425 N GLN A 29 3.366 -13.081 0.610 1.00 0.77 N ATOM 426 CA GLN A 29 3.157 -14.035 1.702 1.00 0.82 C ATOM 427 C GLN A 29 3.457 -13.379 3.050 1.00 0.81 C ATOM 428 O GLN A 29 4.387 -13.766 3.762 1.00 0.96 O ATOM 429 CB GLN A 29 3.994 -15.309 1.521 1.00 0.99 C ATOM 430 CG GLN A 29 3.567 -16.181 0.342 1.00 1.21 C ATOM 431 CD GLN A 29 4.013 -15.640 -1.006 1.00 1.37 C ATOM 432 OE1 GLN A 29 5.064 -15.011 -1.123 1.00 2.21 O ATOM 433 NE2 GLN A 29 3.216 -15.880 -2.036 1.00 1.29 N ATOM 0 H GLN A 29 2.542 -12.927 0.030 1.00 0.77 H new ATOM 0 HA GLN A 29 2.108 -14.332 1.680 1.00 0.82 H new ATOM 0 HB2 GLN A 29 5.039 -15.027 1.390 1.00 0.99 H new ATOM 0 HB3 GLN A 29 3.936 -15.900 2.435 1.00 0.99 H new ATOM 0 HG2 GLN A 29 3.975 -17.183 0.475 1.00 1.21 H new ATOM 0 HG3 GLN A 29 2.481 -16.276 0.345 1.00 1.21 H new ATOM 0 HE21 GLN A 29 2.352 -16.405 -1.901 1.00 1.29 H new ATOM 0 HE22 GLN A 29 3.466 -15.540 -2.964 1.00 1.29 H new ATOM 442 N TRP A 30 2.664 -12.371 3.372 1.00 0.70 N ATOM 443 CA TRP A 30 2.828 -11.590 4.592 1.00 0.73 C ATOM 444 C TRP A 30 1.620 -11.762 5.498 1.00 0.73 C ATOM 445 O TRP A 30 0.676 -12.479 5.170 1.00 1.02 O ATOM 446 CB TRP A 30 3.010 -10.102 4.270 1.00 0.70 C ATOM 447 CG TRP A 30 4.403 -9.721 3.873 1.00 0.74 C ATOM 448 CD1 TRP A 30 5.374 -10.537 3.366 1.00 0.95 C ATOM 449 CD2 TRP A 30 4.978 -8.412 3.946 1.00 0.65 C ATOM 450 NE1 TRP A 30 6.516 -9.817 3.121 1.00 0.94 N ATOM 451 CE2 TRP A 30 6.298 -8.508 3.470 1.00 0.75 C ATOM 452 CE3 TRP A 30 4.503 -7.167 4.370 1.00 0.64 C ATOM 453 CZ2 TRP A 30 7.147 -7.407 3.405 1.00 0.74 C ATOM 454 CZ3 TRP A 30 5.347 -6.074 4.304 1.00 0.72 C ATOM 455 CH2 TRP A 30 6.656 -6.200 3.826 1.00 0.72 C ATOM 0 H TRP A 30 1.882 -12.067 2.792 1.00 0.70 H new ATOM 0 HA TRP A 30 3.720 -11.954 5.102 1.00 0.73 H new ATOM 0 HB2 TRP A 30 2.328 -9.831 3.464 1.00 0.70 H new ATOM 0 HB3 TRP A 30 2.721 -9.516 5.142 1.00 0.70 H new ATOM 0 HD1 TRP A 30 5.259 -11.595 3.184 1.00 0.95 H new ATOM 0 HE1 TRP A 30 7.385 -10.193 2.742 1.00 0.94 H new ATOM 0 HE3 TRP A 30 3.495 -7.061 4.742 1.00 0.64 H new ATOM 0 HZ2 TRP A 30 8.157 -7.501 3.036 1.00 0.74 H new ATOM 0 HZ3 TRP A 30 4.990 -5.107 4.627 1.00 0.72 H new ATOM 0 HH2 TRP A 30 7.292 -5.328 3.788 1.00 0.72 H new ATOM 466 N GLY A 31 1.688 -11.159 6.667 1.00 0.62 N ATOM 467 CA GLY A 31 0.525 -11.088 7.520 1.00 0.71 C ATOM 468 C GLY A 31 -0.138 -9.724 7.438 1.00 0.78 C ATOM 469 O GLY A 31 0.490 -8.748 7.023 1.00 1.67 O ATOM 0 H GLY A 31 2.527 -10.717 7.043 1.00 0.62 H new ATOM 0 HA2 GLY A 31 -0.189 -11.859 7.230 1.00 0.71 H new ATOM 0 HA3 GLY A 31 0.815 -11.292 8.551 1.00 0.71 H new ATOM 473 N ALA A 32 -1.405 -9.661 7.814 1.00 0.52 N ATOM 474 CA ALA A 32 -2.147 -8.408 7.819 1.00 0.41 C ATOM 475 C ALA A 32 -1.657 -7.519 8.949 1.00 0.42 C ATOM 476 O ALA A 32 -1.600 -7.944 10.105 1.00 0.57 O ATOM 477 CB ALA A 32 -3.640 -8.673 7.954 1.00 0.44 C ATOM 0 H ALA A 32 -1.946 -10.469 8.122 1.00 0.52 H new ATOM 0 HA ALA A 32 -1.977 -7.895 6.872 1.00 0.41 H new ATOM 0 HB1 ALA A 32 -4.179 -7.726 7.956 1.00 0.44 H new ATOM 0 HB2 ALA A 32 -3.979 -9.281 7.116 1.00 0.44 H new ATOM 0 HB3 ALA A 32 -3.833 -9.202 8.887 1.00 0.44 H new ATOM 483 N MET A 33 -1.289 -6.294 8.608 1.00 0.33 N ATOM 484 CA MET A 33 -0.686 -5.376 9.567 1.00 0.32 C ATOM 485 C MET A 33 -0.547 -3.982 8.982 1.00 0.27 C ATOM 486 O MET A 33 -0.435 -3.809 7.765 1.00 0.26 O ATOM 487 CB MET A 33 0.688 -5.888 10.022 1.00 0.39 C ATOM 488 CG MET A 33 1.484 -6.572 8.921 1.00 0.49 C ATOM 489 SD MET A 33 3.196 -6.899 9.382 1.00 0.56 S ATOM 490 CE MET A 33 3.747 -7.847 7.965 1.00 0.84 C ATOM 0 H MET A 33 -1.397 -5.909 7.670 1.00 0.33 H new ATOM 0 HA MET A 33 -1.349 -5.324 10.431 1.00 0.32 H new ATOM 0 HB2 MET A 33 1.267 -5.050 10.409 1.00 0.39 H new ATOM 0 HB3 MET A 33 0.550 -6.588 10.846 1.00 0.39 H new ATOM 0 HG2 MET A 33 0.998 -7.513 8.661 1.00 0.49 H new ATOM 0 HG3 MET A 33 1.468 -5.947 8.028 1.00 0.49 H new ATOM 0 HE1 MET A 33 4.837 -7.854 7.933 1.00 0.84 H new ATOM 0 HE2 MET A 33 3.380 -8.870 8.047 1.00 0.84 H new ATOM 0 HE3 MET A 33 3.360 -7.394 7.052 1.00 0.84 H new ATOM 500 N THR A 34 -0.568 -2.996 9.861 1.00 0.28 N ATOM 501 CA THR A 34 -0.396 -1.615 9.471 1.00 0.27 C ATOM 502 C THR A 34 1.089 -1.300 9.315 1.00 0.25 C ATOM 503 O THR A 34 1.830 -1.243 10.295 1.00 0.31 O ATOM 504 CB THR A 34 -1.024 -0.680 10.519 1.00 0.35 C ATOM 505 OG1 THR A 34 -2.362 -1.106 10.799 1.00 0.75 O ATOM 506 CG2 THR A 34 -1.043 0.754 10.029 1.00 0.46 C ATOM 0 H THR A 34 -0.705 -3.133 10.862 1.00 0.28 H new ATOM 0 HA THR A 34 -0.897 -1.456 8.516 1.00 0.27 H new ATOM 0 HB THR A 34 -0.420 -0.726 11.425 1.00 0.35 H new ATOM 0 HG1 THR A 34 -2.761 -0.511 11.468 1.00 0.75 H new ATOM 0 HG21 THR A 34 -1.492 1.393 10.790 1.00 0.46 H new ATOM 0 HG22 THR A 34 -0.023 1.085 9.833 1.00 0.46 H new ATOM 0 HG23 THR A 34 -1.627 0.817 9.111 1.00 0.46 H new ATOM 514 N MET A 35 1.525 -1.139 8.077 1.00 0.21 N ATOM 515 CA MET A 35 2.928 -0.870 7.798 1.00 0.24 C ATOM 516 C MET A 35 3.082 0.305 6.840 1.00 0.21 C ATOM 517 O MET A 35 2.233 0.535 5.979 1.00 0.29 O ATOM 518 CB MET A 35 3.604 -2.124 7.235 1.00 0.31 C ATOM 519 CG MET A 35 5.080 -1.941 6.916 1.00 1.05 C ATOM 520 SD MET A 35 5.929 -3.509 6.665 1.00 1.60 S ATOM 521 CE MET A 35 5.815 -4.197 8.314 1.00 1.45 C ATOM 0 H MET A 35 0.930 -1.189 7.250 1.00 0.21 H new ATOM 0 HA MET A 35 3.418 -0.600 8.733 1.00 0.24 H new ATOM 0 HB2 MET A 35 3.496 -2.936 7.954 1.00 0.31 H new ATOM 0 HB3 MET A 35 3.082 -2.430 6.328 1.00 0.31 H new ATOM 0 HG2 MET A 35 5.182 -1.329 6.020 1.00 1.05 H new ATOM 0 HG3 MET A 35 5.560 -1.398 7.730 1.00 1.05 H new ATOM 0 HE1 MET A 35 6.626 -4.909 8.468 1.00 1.45 H new ATOM 0 HE2 MET A 35 5.891 -3.395 9.049 1.00 1.45 H new ATOM 0 HE3 MET A 35 4.858 -4.706 8.430 1.00 1.45 H new ATOM 531 N GLU A 36 4.164 1.045 7.021 1.00 0.24 N ATOM 532 CA GLU A 36 4.467 2.216 6.214 1.00 0.26 C ATOM 533 C GLU A 36 5.004 1.826 4.838 1.00 0.25 C ATOM 534 O GLU A 36 5.795 0.891 4.707 1.00 0.34 O ATOM 535 CB GLU A 36 5.489 3.080 6.957 1.00 0.35 C ATOM 536 CG GLU A 36 6.003 4.257 6.152 1.00 0.46 C ATOM 537 CD GLU A 36 6.983 5.112 6.924 1.00 0.63 C ATOM 538 OE1 GLU A 36 8.105 4.637 7.184 1.00 1.00 O ATOM 539 OE2 GLU A 36 6.630 6.253 7.291 1.00 0.89 O ATOM 0 H GLU A 36 4.862 0.848 7.738 1.00 0.24 H new ATOM 0 HA GLU A 36 3.547 2.779 6.056 1.00 0.26 H new ATOM 0 HB2 GLU A 36 5.035 3.452 7.876 1.00 0.35 H new ATOM 0 HB3 GLU A 36 6.334 2.456 7.248 1.00 0.35 H new ATOM 0 HG2 GLU A 36 6.484 3.889 5.246 1.00 0.46 H new ATOM 0 HG3 GLU A 36 5.160 4.872 5.838 1.00 0.46 H new ATOM 546 N PHE A 37 4.550 2.539 3.816 1.00 0.21 N ATOM 547 CA PHE A 37 5.064 2.374 2.463 1.00 0.20 C ATOM 548 C PHE A 37 5.665 3.684 1.980 1.00 0.23 C ATOM 549 O PHE A 37 5.024 4.734 2.046 1.00 0.37 O ATOM 550 CB PHE A 37 3.953 1.916 1.515 1.00 0.24 C ATOM 551 CG PHE A 37 3.449 0.536 1.821 1.00 0.21 C ATOM 552 CD1 PHE A 37 2.427 0.343 2.734 1.00 0.26 C ATOM 553 CD2 PHE A 37 4.013 -0.569 1.208 1.00 0.28 C ATOM 554 CE1 PHE A 37 1.973 -0.928 3.028 1.00 0.25 C ATOM 555 CE2 PHE A 37 3.563 -1.843 1.496 1.00 0.31 C ATOM 556 CZ PHE A 37 2.543 -2.022 2.409 1.00 0.25 C ATOM 0 H PHE A 37 3.819 3.245 3.901 1.00 0.21 H new ATOM 0 HA PHE A 37 5.839 1.608 2.472 1.00 0.20 H new ATOM 0 HB2 PHE A 37 3.123 2.620 1.571 1.00 0.24 H new ATOM 0 HB3 PHE A 37 4.324 1.942 0.491 1.00 0.24 H new ATOM 0 HD1 PHE A 37 1.979 1.196 3.222 1.00 0.26 H new ATOM 0 HD2 PHE A 37 4.814 -0.434 0.496 1.00 0.28 H new ATOM 0 HE1 PHE A 37 1.173 -1.065 3.741 1.00 0.25 H new ATOM 0 HE2 PHE A 37 4.008 -2.697 1.008 1.00 0.31 H new ATOM 0 HZ PHE A 37 2.191 -3.017 2.639 1.00 0.25 H new ATOM 566 N ALA A 38 6.896 3.613 1.500 1.00 0.19 N ATOM 567 CA ALA A 38 7.637 4.801 1.095 1.00 0.21 C ATOM 568 C ALA A 38 7.148 5.302 -0.252 1.00 0.24 C ATOM 569 O ALA A 38 6.784 4.511 -1.114 1.00 0.34 O ATOM 570 CB ALA A 38 9.128 4.501 1.047 1.00 0.28 C ATOM 0 H ALA A 38 7.408 2.739 1.380 1.00 0.19 H new ATOM 0 HA ALA A 38 7.465 5.585 1.832 1.00 0.21 H new ATOM 0 HB1 ALA A 38 9.670 5.397 0.743 1.00 0.28 H new ATOM 0 HB2 ALA A 38 9.468 4.189 2.034 1.00 0.28 H new ATOM 0 HB3 ALA A 38 9.316 3.703 0.329 1.00 0.28 H new ATOM 576 N ALA A 39 7.141 6.610 -0.433 1.00 0.26 N ATOM 577 CA ALA A 39 6.647 7.199 -1.660 1.00 0.35 C ATOM 578 C ALA A 39 7.774 7.387 -2.666 1.00 0.42 C ATOM 579 O ALA A 39 8.920 7.625 -2.284 1.00 0.56 O ATOM 580 CB ALA A 39 5.985 8.531 -1.365 1.00 0.60 C ATOM 0 H ALA A 39 7.473 7.284 0.257 1.00 0.26 H new ATOM 0 HA ALA A 39 5.912 6.521 -2.094 1.00 0.35 H new ATOM 0 HB1 ALA A 39 5.616 8.967 -2.293 1.00 0.60 H new ATOM 0 HB2 ALA A 39 5.152 8.379 -0.679 1.00 0.60 H new ATOM 0 HB3 ALA A 39 6.711 9.205 -0.910 1.00 0.60 H new ATOM 586 N PRO A 40 7.466 7.262 -3.961 1.00 0.60 N ATOM 587 CA PRO A 40 8.423 7.552 -5.026 1.00 0.90 C ATOM 588 C PRO A 40 8.708 9.050 -5.113 1.00 0.96 C ATOM 589 O PRO A 40 7.908 9.862 -4.642 1.00 0.80 O ATOM 590 CB PRO A 40 7.713 7.061 -6.291 1.00 1.10 C ATOM 591 CG PRO A 40 6.262 7.122 -5.962 1.00 1.00 C ATOM 592 CD PRO A 40 6.158 6.831 -4.489 1.00 0.71 C ATOM 0 HA PRO A 40 9.389 7.073 -4.866 1.00 0.90 H new ATOM 0 HB2 PRO A 40 7.951 7.691 -7.148 1.00 1.10 H new ATOM 0 HB3 PRO A 40 8.018 6.046 -6.547 1.00 1.10 H new ATOM 0 HG2 PRO A 40 5.850 8.104 -6.196 1.00 1.00 H new ATOM 0 HG3 PRO A 40 5.699 6.393 -6.544 1.00 1.00 H new ATOM 0 HD2 PRO A 40 5.338 7.381 -4.028 1.00 0.71 H new ATOM 0 HD3 PRO A 40 5.978 5.773 -4.300 1.00 0.71 H new ATOM 600 N PRO A 41 9.844 9.440 -5.716 1.00 1.32 N ATOM 601 CA PRO A 41 10.238 10.853 -5.837 1.00 1.56 C ATOM 602 C PRO A 41 9.183 11.695 -6.553 1.00 1.53 C ATOM 603 O PRO A 41 9.134 12.915 -6.393 1.00 1.74 O ATOM 604 CB PRO A 41 11.536 10.806 -6.661 1.00 1.94 C ATOM 605 CG PRO A 41 11.572 9.446 -7.266 1.00 2.05 C ATOM 606 CD PRO A 41 10.842 8.546 -6.314 1.00 1.62 C ATOM 0 HA PRO A 41 10.359 11.319 -4.859 1.00 1.56 H new ATOM 0 HB2 PRO A 41 11.541 11.578 -7.430 1.00 1.94 H new ATOM 0 HB3 PRO A 41 12.408 10.979 -6.030 1.00 1.94 H new ATOM 0 HG2 PRO A 41 11.096 9.443 -8.247 1.00 2.05 H new ATOM 0 HG3 PRO A 41 12.599 9.110 -7.409 1.00 2.05 H new ATOM 0 HD2 PRO A 41 10.375 7.707 -6.829 1.00 1.62 H new ATOM 0 HD3 PRO A 41 11.510 8.126 -5.562 1.00 1.62 H new ATOM 614 N ALA A 42 8.337 11.029 -7.332 1.00 1.33 N ATOM 615 CA ALA A 42 7.279 11.697 -8.070 1.00 1.29 C ATOM 616 C ALA A 42 6.240 12.306 -7.132 1.00 1.14 C ATOM 617 O ALA A 42 5.778 13.427 -7.354 1.00 1.25 O ATOM 618 CB ALA A 42 6.619 10.722 -9.033 1.00 1.28 C ATOM 0 H ALA A 42 8.367 10.018 -7.467 1.00 1.33 H new ATOM 0 HA ALA A 42 7.727 12.512 -8.638 1.00 1.29 H new ATOM 0 HB1 ALA A 42 5.827 11.232 -9.582 1.00 1.28 H new ATOM 0 HB2 ALA A 42 7.362 10.345 -9.735 1.00 1.28 H new ATOM 0 HB3 ALA A 42 6.194 9.889 -8.473 1.00 1.28 H new ATOM 624 N GLY A 43 5.889 11.575 -6.079 1.00 0.93 N ATOM 625 CA GLY A 43 4.883 12.041 -5.152 1.00 0.86 C ATOM 626 C GLY A 43 3.668 11.135 -5.127 1.00 0.66 C ATOM 627 O GLY A 43 3.606 10.144 -5.857 1.00 0.67 O ATOM 0 H GLY A 43 6.288 10.664 -5.853 1.00 0.93 H new ATOM 0 HA2 GLY A 43 5.312 12.100 -4.152 1.00 0.86 H new ATOM 0 HA3 GLY A 43 4.577 13.050 -5.427 1.00 0.86 H new ATOM 631 N LEU A 44 2.704 11.476 -4.287 1.00 0.62 N ATOM 632 CA LEU A 44 1.480 10.695 -4.163 1.00 0.50 C ATOM 633 C LEU A 44 0.329 11.385 -4.887 1.00 0.54 C ATOM 634 O LEU A 44 0.294 12.614 -4.978 1.00 0.61 O ATOM 635 CB LEU A 44 1.083 10.488 -2.689 1.00 0.59 C ATOM 636 CG LEU A 44 2.075 9.717 -1.803 1.00 0.63 C ATOM 637 CD1 LEU A 44 2.585 8.472 -2.516 1.00 0.97 C ATOM 638 CD2 LEU A 44 3.229 10.611 -1.357 1.00 0.87 C ATOM 0 H LEU A 44 2.745 12.293 -3.677 1.00 0.62 H new ATOM 0 HA LEU A 44 1.676 9.723 -4.615 1.00 0.50 H new ATOM 0 HB2 LEU A 44 0.919 11.468 -2.241 1.00 0.59 H new ATOM 0 HB3 LEU A 44 0.128 9.963 -2.665 1.00 0.59 H new ATOM 0 HG LEU A 44 1.544 9.396 -0.907 1.00 0.63 H new ATOM 0 HD11 LEU A 44 3.285 7.943 -1.869 1.00 0.97 H new ATOM 0 HD12 LEU A 44 1.745 7.819 -2.753 1.00 0.97 H new ATOM 0 HD13 LEU A 44 3.090 8.762 -3.437 1.00 0.97 H new ATOM 0 HD21 LEU A 44 3.913 10.037 -0.732 1.00 0.87 H new ATOM 0 HD22 LEU A 44 3.762 10.982 -2.233 1.00 0.87 H new ATOM 0 HD23 LEU A 44 2.837 11.454 -0.787 1.00 0.87 H new ATOM 650 N PRO A 45 -0.612 10.598 -5.424 1.00 0.54 N ATOM 651 CA PRO A 45 -1.855 11.114 -6.007 1.00 0.61 C ATOM 652 C PRO A 45 -2.805 11.657 -4.941 1.00 0.56 C ATOM 653 O PRO A 45 -2.406 11.920 -3.806 1.00 0.51 O ATOM 654 CB PRO A 45 -2.482 9.890 -6.692 1.00 0.69 C ATOM 655 CG PRO A 45 -1.421 8.840 -6.700 1.00 0.64 C ATOM 656 CD PRO A 45 -0.528 9.139 -5.534 1.00 0.54 C ATOM 0 HA PRO A 45 -1.664 11.944 -6.687 1.00 0.61 H new ATOM 0 HB2 PRO A 45 -3.365 9.549 -6.152 1.00 0.69 H new ATOM 0 HB3 PRO A 45 -2.802 10.130 -7.706 1.00 0.69 H new ATOM 0 HG2 PRO A 45 -1.857 7.845 -6.611 1.00 0.64 H new ATOM 0 HG3 PRO A 45 -0.861 8.860 -7.635 1.00 0.64 H new ATOM 0 HD2 PRO A 45 -0.871 8.645 -4.625 1.00 0.54 H new ATOM 0 HD3 PRO A 45 0.494 8.805 -5.712 1.00 0.54 H new ATOM 664 N GLN A 46 -4.062 11.820 -5.315 1.00 0.62 N ATOM 665 CA GLN A 46 -5.077 12.320 -4.400 1.00 0.61 C ATOM 666 C GLN A 46 -6.101 11.234 -4.111 1.00 0.57 C ATOM 667 O GLN A 46 -6.292 10.323 -4.919 1.00 0.64 O ATOM 668 CB GLN A 46 -5.795 13.545 -4.980 1.00 0.79 C ATOM 669 CG GLN A 46 -4.876 14.678 -5.411 1.00 1.44 C ATOM 670 CD GLN A 46 -4.214 14.418 -6.750 1.00 1.70 C ATOM 671 OE1 GLN A 46 -3.105 14.886 -7.004 1.00 2.12 O ATOM 672 NE2 GLN A 46 -4.888 13.667 -7.613 1.00 1.82 N ATOM 0 H GLN A 46 -4.407 11.612 -6.252 1.00 0.62 H new ATOM 0 HA GLN A 46 -4.575 12.613 -3.478 1.00 0.61 H new ATOM 0 HB2 GLN A 46 -6.387 13.229 -5.839 1.00 0.79 H new ATOM 0 HB3 GLN A 46 -6.493 13.926 -4.235 1.00 0.79 H new ATOM 0 HG2 GLN A 46 -5.449 15.604 -5.467 1.00 1.44 H new ATOM 0 HG3 GLN A 46 -4.107 14.825 -4.653 1.00 1.44 H new ATOM 0 HE21 GLN A 46 -5.805 13.299 -7.361 1.00 1.82 H new ATOM 0 HE22 GLN A 46 -4.488 13.458 -8.528 1.00 1.82 H new ATOM 681 N GLY A 47 -6.750 11.335 -2.965 1.00 0.57 N ATOM 682 CA GLY A 47 -7.805 10.405 -2.631 1.00 0.60 C ATOM 683 C GLY A 47 -7.289 9.192 -1.891 1.00 0.55 C ATOM 684 O GLY A 47 -7.874 8.111 -1.968 1.00 0.63 O ATOM 0 H GLY A 47 -6.565 12.046 -2.258 1.00 0.57 H new ATOM 0 HA2 GLY A 47 -8.551 10.911 -2.019 1.00 0.60 H new ATOM 0 HA3 GLY A 47 -8.306 10.084 -3.544 1.00 0.60 H new ATOM 688 N LEU A 48 -6.187 9.374 -1.182 1.00 0.47 N ATOM 689 CA LEU A 48 -5.552 8.296 -0.458 1.00 0.49 C ATOM 690 C LEU A 48 -5.055 8.757 0.913 1.00 0.38 C ATOM 691 O LEU A 48 -3.942 8.433 1.324 1.00 0.47 O ATOM 692 CB LEU A 48 -4.404 7.757 -1.311 1.00 0.64 C ATOM 693 CG LEU A 48 -3.594 8.813 -2.075 1.00 0.64 C ATOM 694 CD1 LEU A 48 -2.552 9.473 -1.185 1.00 0.59 C ATOM 695 CD2 LEU A 48 -2.943 8.183 -3.290 1.00 1.06 C ATOM 0 H LEU A 48 -5.712 10.272 -1.095 1.00 0.47 H new ATOM 0 HA LEU A 48 -6.278 7.504 -0.273 1.00 0.49 H new ATOM 0 HB2 LEU A 48 -3.725 7.201 -0.665 1.00 0.64 H new ATOM 0 HB3 LEU A 48 -4.812 7.047 -2.031 1.00 0.64 H new ATOM 0 HG LEU A 48 -4.279 9.595 -2.403 1.00 0.64 H new ATOM 0 HD11 LEU A 48 -1.999 10.215 -1.761 1.00 0.59 H new ATOM 0 HD12 LEU A 48 -3.047 9.961 -0.346 1.00 0.59 H new ATOM 0 HD13 LEU A 48 -1.863 8.717 -0.810 1.00 0.59 H new ATOM 0 HD21 LEU A 48 -2.370 8.938 -3.828 1.00 1.06 H new ATOM 0 HD22 LEU A 48 -2.278 7.381 -2.971 1.00 1.06 H new ATOM 0 HD23 LEU A 48 -3.713 7.777 -3.946 1.00 1.06 H new ATOM 707 N LYS A 49 -5.892 9.488 1.636 1.00 0.32 N ATOM 708 CA LYS A 49 -5.508 9.984 2.951 1.00 0.34 C ATOM 709 C LYS A 49 -6.041 9.063 4.040 1.00 0.29 C ATOM 710 O LYS A 49 -6.774 8.119 3.748 1.00 0.27 O ATOM 711 CB LYS A 49 -6.008 11.415 3.169 1.00 0.48 C ATOM 712 CG LYS A 49 -7.511 11.578 3.026 1.00 1.15 C ATOM 713 CD LYS A 49 -7.955 12.990 3.378 1.00 1.58 C ATOM 714 CE LYS A 49 -7.262 14.035 2.515 1.00 2.11 C ATOM 715 NZ LYS A 49 -7.765 15.406 2.786 1.00 3.00 N ATOM 0 H LYS A 49 -6.832 9.749 1.339 1.00 0.32 H new ATOM 0 HA LYS A 49 -4.419 9.997 3.003 1.00 0.34 H new ATOM 0 HB2 LYS A 49 -5.711 11.744 4.165 1.00 0.48 H new ATOM 0 HB3 LYS A 49 -5.513 12.074 2.455 1.00 0.48 H new ATOM 0 HG2 LYS A 49 -7.807 11.347 2.003 1.00 1.15 H new ATOM 0 HG3 LYS A 49 -8.019 10.864 3.674 1.00 1.15 H new ATOM 0 HD2 LYS A 49 -9.034 13.073 3.252 1.00 1.58 H new ATOM 0 HD3 LYS A 49 -7.741 13.187 4.428 1.00 1.58 H new ATOM 0 HE2 LYS A 49 -6.188 14.001 2.697 1.00 2.11 H new ATOM 0 HE3 LYS A 49 -7.415 13.795 1.463 1.00 2.11 H new ATOM 0 HZ1 LYS A 49 -7.266 16.086 2.177 1.00 3.00 H new ATOM 0 HZ2 LYS A 49 -8.785 15.447 2.588 1.00 3.00 H new ATOM 0 HZ3 LYS A 49 -7.596 15.647 3.784 1.00 3.00 H new ATOM 729 N ALA A 50 -5.646 9.327 5.286 1.00 0.31 N ATOM 730 CA ALA A 50 -6.065 8.512 6.422 1.00 0.30 C ATOM 731 C ALA A 50 -7.561 8.223 6.389 1.00 0.29 C ATOM 732 O ALA A 50 -8.390 9.131 6.493 1.00 0.35 O ATOM 733 CB ALA A 50 -5.691 9.202 7.724 1.00 0.37 C ATOM 0 H ALA A 50 -5.033 10.104 5.533 1.00 0.31 H new ATOM 0 HA ALA A 50 -5.544 7.557 6.356 1.00 0.30 H new ATOM 0 HB1 ALA A 50 -6.008 8.586 8.566 1.00 0.37 H new ATOM 0 HB2 ALA A 50 -4.611 9.343 7.764 1.00 0.37 H new ATOM 0 HB3 ALA A 50 -6.186 10.172 7.777 1.00 0.37 H new ATOM 739 N GLY A 51 -7.897 6.951 6.230 1.00 0.27 N ATOM 740 CA GLY A 51 -9.283 6.550 6.189 1.00 0.30 C ATOM 741 C GLY A 51 -9.681 5.967 4.849 1.00 0.29 C ATOM 742 O GLY A 51 -10.662 5.229 4.759 1.00 0.38 O ATOM 0 H GLY A 51 -7.228 6.188 6.128 1.00 0.27 H new ATOM 0 HA2 GLY A 51 -9.468 5.813 6.971 1.00 0.30 H new ATOM 0 HA3 GLY A 51 -9.913 7.412 6.408 1.00 0.30 H new ATOM 746 N ASP A 52 -8.925 6.289 3.806 1.00 0.24 N ATOM 747 CA ASP A 52 -9.223 5.782 2.473 1.00 0.25 C ATOM 748 C ASP A 52 -8.733 4.360 2.325 1.00 0.24 C ATOM 749 O ASP A 52 -7.646 4.017 2.774 1.00 0.28 O ATOM 750 CB ASP A 52 -8.577 6.640 1.379 1.00 0.28 C ATOM 751 CG ASP A 52 -9.336 7.929 1.105 1.00 0.38 C ATOM 752 OD1 ASP A 52 -10.437 7.875 0.516 1.00 0.53 O ATOM 753 OD2 ASP A 52 -8.832 9.009 1.479 1.00 0.48 O ATOM 0 H ASP A 52 -8.106 6.895 3.857 1.00 0.24 H new ATOM 0 HA ASP A 52 -10.306 5.820 2.355 1.00 0.25 H new ATOM 0 HB2 ASP A 52 -7.555 6.882 1.672 1.00 0.28 H new ATOM 0 HB3 ASP A 52 -8.516 6.059 0.459 1.00 0.28 H new ATOM 758 N ARG A 53 -9.533 3.532 1.697 1.00 0.27 N ATOM 759 CA ARG A 53 -9.101 2.208 1.337 1.00 0.31 C ATOM 760 C ARG A 53 -8.537 2.250 -0.069 1.00 0.31 C ATOM 761 O ARG A 53 -9.196 2.709 -0.996 1.00 0.50 O ATOM 762 CB ARG A 53 -10.251 1.221 1.421 1.00 0.45 C ATOM 763 CG ARG A 53 -10.472 0.640 2.808 1.00 0.75 C ATOM 764 CD ARG A 53 -11.367 -0.586 2.742 1.00 1.03 C ATOM 765 NE ARG A 53 -11.698 -1.118 4.060 1.00 1.87 N ATOM 766 CZ ARG A 53 -11.650 -2.414 4.377 1.00 2.33 C ATOM 767 NH1 ARG A 53 -11.204 -3.305 3.494 1.00 2.43 N ATOM 768 NH2 ARG A 53 -12.053 -2.818 5.575 1.00 3.26 N ATOM 0 H ARG A 53 -10.490 3.756 1.425 1.00 0.27 H new ATOM 0 HA ARG A 53 -8.332 1.874 2.034 1.00 0.31 H new ATOM 0 HB2 ARG A 53 -11.166 1.717 1.097 1.00 0.45 H new ATOM 0 HB3 ARG A 53 -10.067 0.405 0.722 1.00 0.45 H new ATOM 0 HG2 ARG A 53 -9.513 0.373 3.252 1.00 0.75 H new ATOM 0 HG3 ARG A 53 -10.924 1.392 3.455 1.00 0.75 H new ATOM 0 HD2 ARG A 53 -12.287 -0.330 2.217 1.00 1.03 H new ATOM 0 HD3 ARG A 53 -10.871 -1.361 2.157 1.00 1.03 H new ATOM 0 HE ARG A 53 -11.984 -0.459 4.784 1.00 1.87 H new ATOM 0 HH11 ARG A 53 -10.897 -2.999 2.571 1.00 2.43 H new ATOM 0 HH12 ARG A 53 -11.169 -4.294 3.741 1.00 2.43 H new ATOM 0 HH21 ARG A 53 -12.399 -2.139 6.253 1.00 3.26 H new ATOM 0 HH22 ARG A 53 -12.017 -3.808 5.818 1.00 3.26 H new ATOM 782 N VAL A 54 -7.308 1.807 -0.219 1.00 0.19 N ATOM 783 CA VAL A 54 -6.631 1.875 -1.500 1.00 0.19 C ATOM 784 C VAL A 54 -6.092 0.515 -1.927 1.00 0.15 C ATOM 785 O VAL A 54 -5.800 -0.347 -1.092 1.00 0.19 O ATOM 786 CB VAL A 54 -5.477 2.893 -1.452 1.00 0.23 C ATOM 787 CG1 VAL A 54 -6.019 4.314 -1.363 1.00 0.30 C ATOM 788 CG2 VAL A 54 -4.575 2.595 -0.269 1.00 0.25 C ATOM 0 H VAL A 54 -6.754 1.394 0.531 1.00 0.19 H new ATOM 0 HA VAL A 54 -7.369 2.197 -2.235 1.00 0.19 H new ATOM 0 HB VAL A 54 -4.896 2.808 -2.370 1.00 0.23 H new ATOM 0 HG11 VAL A 54 -5.188 5.019 -1.330 1.00 0.30 H new ATOM 0 HG12 VAL A 54 -6.638 4.523 -2.236 1.00 0.30 H new ATOM 0 HG13 VAL A 54 -6.619 4.418 -0.459 1.00 0.30 H new ATOM 0 HG21 VAL A 54 -3.761 3.319 -0.241 1.00 0.25 H new ATOM 0 HG22 VAL A 54 -5.151 2.661 0.654 1.00 0.25 H new ATOM 0 HG23 VAL A 54 -4.164 1.590 -0.369 1.00 0.25 H new ATOM 798 N ALA A 55 -6.011 0.327 -3.234 1.00 0.14 N ATOM 799 CA ALA A 55 -5.399 -0.850 -3.823 1.00 0.13 C ATOM 800 C ALA A 55 -4.087 -0.442 -4.476 1.00 0.13 C ATOM 801 O ALA A 55 -4.072 0.437 -5.339 1.00 0.16 O ATOM 802 CB ALA A 55 -6.345 -1.480 -4.836 1.00 0.15 C ATOM 0 H ALA A 55 -6.371 0.991 -3.919 1.00 0.14 H new ATOM 0 HA ALA A 55 -5.197 -1.594 -3.053 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -5.876 -2.362 -5.272 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -7.271 -1.769 -4.338 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -6.566 -0.760 -5.624 1.00 0.15 H new ATOM 808 N PHE A 56 -2.989 -1.056 -4.064 1.00 0.16 N ATOM 809 CA PHE A 56 -1.683 -0.558 -4.457 1.00 0.16 C ATOM 810 C PHE A 56 -0.694 -1.668 -4.778 1.00 0.15 C ATOM 811 O PHE A 56 -0.955 -2.848 -4.543 1.00 0.17 O ATOM 812 CB PHE A 56 -1.116 0.340 -3.350 1.00 0.19 C ATOM 813 CG PHE A 56 -0.974 -0.327 -2.007 1.00 0.21 C ATOM 814 CD1 PHE A 56 -2.013 -0.294 -1.089 1.00 0.26 C ATOM 815 CD2 PHE A 56 0.198 -0.977 -1.660 1.00 0.27 C ATOM 816 CE1 PHE A 56 -1.884 -0.900 0.148 1.00 0.34 C ATOM 817 CE2 PHE A 56 0.331 -1.583 -0.427 1.00 0.33 C ATOM 818 CZ PHE A 56 -0.711 -1.545 0.478 1.00 0.36 C ATOM 0 H PHE A 56 -2.975 -1.884 -3.469 1.00 0.16 H new ATOM 0 HA PHE A 56 -1.824 0.014 -5.374 1.00 0.16 H new ATOM 0 HB2 PHE A 56 -0.138 0.706 -3.663 1.00 0.19 H new ATOM 0 HB3 PHE A 56 -1.762 1.211 -3.241 1.00 0.19 H new ATOM 0 HD1 PHE A 56 -2.934 0.211 -1.343 1.00 0.26 H new ATOM 0 HD2 PHE A 56 1.018 -1.010 -2.362 1.00 0.27 H new ATOM 0 HE1 PHE A 56 -2.701 -0.868 0.854 1.00 0.34 H new ATOM 0 HE2 PHE A 56 1.251 -2.087 -0.170 1.00 0.33 H new ATOM 0 HZ PHE A 56 -0.607 -2.020 1.443 1.00 0.36 H new ATOM 828 N SER A 57 0.438 -1.262 -5.332 1.00 0.23 N ATOM 829 CA SER A 57 1.552 -2.157 -5.580 1.00 0.27 C ATOM 830 C SER A 57 2.846 -1.509 -5.089 1.00 0.30 C ATOM 831 O SER A 57 3.006 -0.287 -5.169 1.00 0.51 O ATOM 832 CB SER A 57 1.640 -2.491 -7.072 1.00 0.37 C ATOM 833 OG SER A 57 1.677 -1.312 -7.865 1.00 1.08 O ATOM 0 H SER A 57 0.608 -0.299 -5.622 1.00 0.23 H new ATOM 0 HA SER A 57 1.398 -3.088 -5.035 1.00 0.27 H new ATOM 0 HB2 SER A 57 2.533 -3.087 -7.261 1.00 0.37 H new ATOM 0 HB3 SER A 57 0.783 -3.100 -7.362 1.00 0.37 H new ATOM 0 HG SER A 57 1.735 -1.557 -8.812 1.00 1.08 H new ATOM 839 N PHE A 58 3.756 -2.317 -4.569 1.00 0.21 N ATOM 840 CA PHE A 58 4.992 -1.803 -3.996 1.00 0.23 C ATOM 841 C PHE A 58 6.159 -2.735 -4.302 1.00 0.20 C ATOM 842 O PHE A 58 5.963 -3.919 -4.567 1.00 0.23 O ATOM 843 CB PHE A 58 4.843 -1.636 -2.479 1.00 0.29 C ATOM 844 CG PHE A 58 4.631 -2.931 -1.743 1.00 0.30 C ATOM 845 CD1 PHE A 58 3.370 -3.502 -1.667 1.00 0.33 C ATOM 846 CD2 PHE A 58 5.692 -3.576 -1.127 1.00 0.36 C ATOM 847 CE1 PHE A 58 3.172 -4.689 -0.995 1.00 0.37 C ATOM 848 CE2 PHE A 58 5.501 -4.764 -0.452 1.00 0.41 C ATOM 849 CZ PHE A 58 4.238 -5.321 -0.386 1.00 0.40 C ATOM 0 H PHE A 58 3.663 -3.332 -4.531 1.00 0.21 H new ATOM 0 HA PHE A 58 5.197 -0.831 -4.445 1.00 0.23 H new ATOM 0 HB2 PHE A 58 5.736 -1.148 -2.087 1.00 0.29 H new ATOM 0 HB3 PHE A 58 4.002 -0.972 -2.277 1.00 0.29 H new ATOM 0 HD1 PHE A 58 2.533 -3.011 -2.140 1.00 0.33 H new ATOM 0 HD2 PHE A 58 6.680 -3.143 -1.176 1.00 0.36 H new ATOM 0 HE1 PHE A 58 2.185 -5.124 -0.945 1.00 0.37 H new ATOM 0 HE2 PHE A 58 6.336 -5.257 0.023 1.00 0.41 H new ATOM 0 HZ PHE A 58 4.085 -6.251 0.142 1.00 0.40 H new ATOM 859 N ARG A 59 7.368 -2.194 -4.265 1.00 0.23 N ATOM 860 CA ARG A 59 8.571 -2.990 -4.478 1.00 0.29 C ATOM 861 C ARG A 59 9.323 -3.166 -3.166 1.00 0.38 C ATOM 862 O ARG A 59 9.416 -2.231 -2.366 1.00 0.53 O ATOM 863 CB ARG A 59 9.486 -2.333 -5.517 1.00 0.42 C ATOM 864 CG ARG A 59 8.863 -2.229 -6.898 1.00 0.59 C ATOM 865 CD ARG A 59 9.797 -1.557 -7.893 1.00 0.63 C ATOM 866 NE ARG A 59 10.183 -0.213 -7.468 1.00 1.59 N ATOM 867 CZ ARG A 59 9.755 0.911 -8.052 1.00 2.06 C ATOM 868 NH1 ARG A 59 8.927 0.856 -9.090 1.00 1.94 N ATOM 869 NH2 ARG A 59 10.161 2.093 -7.604 1.00 3.07 N ATOM 0 H ARG A 59 7.544 -1.205 -4.089 1.00 0.23 H new ATOM 0 HA ARG A 59 8.268 -3.968 -4.853 1.00 0.29 H new ATOM 0 HB2 ARG A 59 9.754 -1.334 -5.173 1.00 0.42 H new ATOM 0 HB3 ARG A 59 10.411 -2.905 -5.587 1.00 0.42 H new ATOM 0 HG2 ARG A 59 8.607 -3.226 -7.257 1.00 0.59 H new ATOM 0 HG3 ARG A 59 7.933 -1.664 -6.835 1.00 0.59 H new ATOM 0 HD2 ARG A 59 10.691 -2.167 -8.018 1.00 0.63 H new ATOM 0 HD3 ARG A 59 9.309 -1.502 -8.866 1.00 0.63 H new ATOM 0 HE ARG A 59 10.819 -0.127 -6.675 1.00 1.59 H new ATOM 0 HH11 ARG A 59 8.614 -0.047 -9.446 1.00 1.94 H new ATOM 0 HH12 ARG A 59 8.604 1.717 -9.531 1.00 1.94 H new ATOM 0 HH21 ARG A 59 10.801 2.146 -6.812 1.00 3.07 H new ATOM 0 HH22 ARG A 59 9.832 2.948 -8.052 1.00 3.07 H new ATOM 883 N LEU A 60 9.846 -4.359 -2.939 1.00 0.37 N ATOM 884 CA LEU A 60 10.605 -4.639 -1.726 1.00 0.46 C ATOM 885 C LEU A 60 12.097 -4.677 -1.999 1.00 0.59 C ATOM 886 O LEU A 60 12.567 -5.477 -2.807 1.00 0.71 O ATOM 887 CB LEU A 60 10.187 -5.972 -1.113 1.00 0.53 C ATOM 888 CG LEU A 60 9.007 -5.913 -0.150 1.00 0.57 C ATOM 889 CD1 LEU A 60 8.697 -7.299 0.376 1.00 1.04 C ATOM 890 CD2 LEU A 60 9.308 -4.974 1.005 1.00 0.83 C ATOM 0 H LEU A 60 9.761 -5.151 -3.577 1.00 0.37 H new ATOM 0 HA LEU A 60 10.389 -3.830 -1.028 1.00 0.46 H new ATOM 0 HB2 LEU A 60 9.940 -6.661 -1.920 1.00 0.53 H new ATOM 0 HB3 LEU A 60 11.043 -6.393 -0.585 1.00 0.53 H new ATOM 0 HG LEU A 60 8.139 -5.533 -0.688 1.00 0.57 H new ATOM 0 HD11 LEU A 60 7.853 -7.247 1.063 1.00 1.04 H new ATOM 0 HD12 LEU A 60 8.447 -7.957 -0.457 1.00 1.04 H new ATOM 0 HD13 LEU A 60 9.568 -7.692 0.900 1.00 1.04 H new ATOM 0 HD21 LEU A 60 8.454 -4.945 1.682 1.00 0.83 H new ATOM 0 HD22 LEU A 60 10.186 -5.330 1.544 1.00 0.83 H new ATOM 0 HD23 LEU A 60 9.500 -3.973 0.619 1.00 0.83 H new ATOM 902 N ASP A 61 12.839 -3.827 -1.310 1.00 0.69 N ATOM 903 CA ASP A 61 14.290 -3.851 -1.400 1.00 0.92 C ATOM 904 C ASP A 61 14.830 -4.921 -0.464 1.00 1.02 C ATOM 905 O ASP A 61 14.126 -5.375 0.441 1.00 0.96 O ATOM 906 CB ASP A 61 14.912 -2.494 -1.042 1.00 1.08 C ATOM 907 CG ASP A 61 14.539 -1.387 -2.002 1.00 1.45 C ATOM 908 OD1 ASP A 61 15.138 -1.319 -3.096 1.00 1.87 O ATOM 909 OD2 ASP A 61 13.661 -0.569 -1.662 1.00 1.77 O ATOM 0 H ASP A 61 12.463 -3.114 -0.684 1.00 0.69 H new ATOM 0 HA ASP A 61 14.559 -4.074 -2.432 1.00 0.92 H new ATOM 0 HB2 ASP A 61 14.598 -2.213 -0.037 1.00 1.08 H new ATOM 0 HB3 ASP A 61 15.997 -2.595 -1.020 1.00 1.08 H new ATOM 914 N PRO A 62 16.097 -5.315 -0.639 1.00 1.24 N ATOM 915 CA PRO A 62 16.716 -6.386 0.143 1.00 1.37 C ATOM 916 C PRO A 62 17.022 -5.946 1.570 1.00 1.40 C ATOM 917 O PRO A 62 17.575 -6.706 2.363 1.00 1.57 O ATOM 918 CB PRO A 62 18.016 -6.697 -0.621 1.00 1.62 C ATOM 919 CG PRO A 62 17.936 -5.912 -1.893 1.00 1.62 C ATOM 920 CD PRO A 62 17.038 -4.748 -1.602 1.00 1.42 C ATOM 0 HA PRO A 62 16.059 -7.250 0.243 1.00 1.37 H new ATOM 0 HB2 PRO A 62 18.891 -6.410 -0.038 1.00 1.62 H new ATOM 0 HB3 PRO A 62 18.105 -7.764 -0.824 1.00 1.62 H new ATOM 0 HG2 PRO A 62 18.924 -5.574 -2.206 1.00 1.62 H new ATOM 0 HG3 PRO A 62 17.536 -6.521 -2.703 1.00 1.62 H new ATOM 0 HD2 PRO A 62 17.588 -3.904 -1.185 1.00 1.42 H new ATOM 0 HD3 PRO A 62 16.535 -4.388 -2.499 1.00 1.42 H new ATOM 928 N HIS A 63 16.656 -4.712 1.881 1.00 1.30 N ATOM 929 CA HIS A 63 16.875 -4.152 3.204 1.00 1.38 C ATOM 930 C HIS A 63 15.631 -4.339 4.050 1.00 1.28 C ATOM 931 O HIS A 63 15.661 -4.195 5.269 1.00 1.42 O ATOM 932 CB HIS A 63 17.188 -2.665 3.089 1.00 1.49 C ATOM 933 CG HIS A 63 17.876 -2.084 4.289 1.00 1.71 C ATOM 934 ND1 HIS A 63 17.200 -1.534 5.362 1.00 2.10 N ATOM 935 CD2 HIS A 63 19.193 -1.953 4.571 1.00 1.99 C ATOM 936 CE1 HIS A 63 18.074 -1.088 6.244 1.00 2.43 C ATOM 937 NE2 HIS A 63 19.287 -1.330 5.790 1.00 2.36 N ATOM 0 H HIS A 63 16.202 -4.074 1.227 1.00 1.30 H new ATOM 0 HA HIS A 63 17.715 -4.664 3.673 1.00 1.38 H new ATOM 0 HB2 HIS A 63 17.815 -2.504 2.212 1.00 1.49 H new ATOM 0 HB3 HIS A 63 16.258 -2.122 2.920 1.00 1.49 H new ATOM 0 HD2 HIS A 63 20.016 -2.278 3.952 1.00 1.99 H new ATOM 0 HE1 HIS A 63 17.835 -0.606 7.180 1.00 2.43 H new ATOM 0 HE2 HIS A 63 20.156 -1.092 6.268 1.00 2.36 H new ATOM 946 N GLY A 64 14.539 -4.662 3.383 1.00 1.08 N ATOM 947 CA GLY A 64 13.258 -4.739 4.052 1.00 1.04 C ATOM 948 C GLY A 64 12.478 -3.457 3.872 1.00 0.92 C ATOM 949 O GLY A 64 11.641 -3.098 4.699 1.00 1.01 O ATOM 0 H GLY A 64 14.515 -4.874 2.385 1.00 1.08 H new ATOM 0 HA2 GLY A 64 12.685 -5.577 3.654 1.00 1.04 H new ATOM 0 HA3 GLY A 64 13.409 -4.932 5.114 1.00 1.04 H new ATOM 953 N MET A 65 12.768 -2.760 2.782 1.00 0.80 N ATOM 954 CA MET A 65 12.121 -1.492 2.485 1.00 0.75 C ATOM 955 C MET A 65 10.997 -1.701 1.493 1.00 0.57 C ATOM 956 O MET A 65 11.148 -2.441 0.520 1.00 0.53 O ATOM 957 CB MET A 65 13.124 -0.480 1.927 1.00 0.88 C ATOM 958 CG MET A 65 14.103 0.048 2.963 1.00 1.22 C ATOM 959 SD MET A 65 13.305 1.059 4.229 1.00 1.93 S ATOM 960 CE MET A 65 12.617 2.378 3.229 1.00 2.74 C ATOM 0 H MET A 65 13.452 -3.055 2.085 1.00 0.80 H new ATOM 0 HA MET A 65 11.713 -1.095 3.415 1.00 0.75 H new ATOM 0 HB2 MET A 65 13.684 -0.946 1.116 1.00 0.88 H new ATOM 0 HB3 MET A 65 12.578 0.359 1.496 1.00 0.88 H new ATOM 0 HG2 MET A 65 14.608 -0.792 3.440 1.00 1.22 H new ATOM 0 HG3 MET A 65 14.870 0.639 2.463 1.00 1.22 H new ATOM 0 HE1 MET A 65 12.461 3.261 3.849 1.00 2.74 H new ATOM 0 HE2 MET A 65 13.307 2.620 2.421 1.00 2.74 H new ATOM 0 HE3 MET A 65 11.664 2.057 2.809 1.00 2.74 H new ATOM 970 N ALA A 66 9.884 -1.038 1.736 1.00 0.52 N ATOM 971 CA ALA A 66 8.703 -1.195 0.915 1.00 0.43 C ATOM 972 C ALA A 66 8.365 0.125 0.261 1.00 0.36 C ATOM 973 O ALA A 66 7.867 1.045 0.911 1.00 0.42 O ATOM 974 CB ALA A 66 7.533 -1.703 1.746 1.00 0.54 C ATOM 0 H ALA A 66 9.774 -0.378 2.506 1.00 0.52 H new ATOM 0 HA ALA A 66 8.904 -1.934 0.139 1.00 0.43 H new ATOM 0 HB1 ALA A 66 6.655 -1.814 1.109 1.00 0.54 H new ATOM 0 HB2 ALA A 66 7.789 -2.668 2.183 1.00 0.54 H new ATOM 0 HB3 ALA A 66 7.316 -0.991 2.542 1.00 0.54 H new ATOM 980 N THR A 67 8.662 0.229 -1.015 1.00 0.30 N ATOM 981 CA THR A 67 8.445 1.466 -1.726 1.00 0.30 C ATOM 982 C THR A 67 7.224 1.359 -2.624 1.00 0.25 C ATOM 983 O THR A 67 7.143 0.483 -3.489 1.00 0.26 O ATOM 984 CB THR A 67 9.676 1.860 -2.554 1.00 0.36 C ATOM 985 OG1 THR A 67 10.866 1.426 -1.886 1.00 0.71 O ATOM 986 CG2 THR A 67 9.727 3.366 -2.730 1.00 0.66 C ATOM 0 H THR A 67 9.053 -0.526 -1.579 1.00 0.30 H new ATOM 0 HA THR A 67 8.272 2.246 -0.985 1.00 0.30 H new ATOM 0 HB THR A 67 9.607 1.384 -3.532 1.00 0.36 H new ATOM 0 HG1 THR A 67 11.650 1.677 -2.418 1.00 0.71 H new ATOM 0 HG21 THR A 67 10.604 3.634 -3.319 1.00 0.66 H new ATOM 0 HG22 THR A 67 8.827 3.703 -3.245 1.00 0.66 H new ATOM 0 HG23 THR A 67 9.786 3.845 -1.753 1.00 0.66 H new ATOM 994 N LEU A 68 6.284 2.252 -2.394 1.00 0.24 N ATOM 995 CA LEU A 68 5.023 2.273 -3.104 1.00 0.23 C ATOM 996 C LEU A 68 5.231 2.670 -4.562 1.00 0.22 C ATOM 997 O LEU A 68 5.848 3.693 -4.857 1.00 0.34 O ATOM 998 CB LEU A 68 4.090 3.259 -2.401 1.00 0.27 C ATOM 999 CG LEU A 68 2.696 3.419 -2.989 1.00 0.56 C ATOM 1000 CD1 LEU A 68 1.944 2.101 -2.948 1.00 1.18 C ATOM 1001 CD2 LEU A 68 1.946 4.495 -2.221 1.00 1.09 C ATOM 0 H LEU A 68 6.376 2.993 -1.699 1.00 0.24 H new ATOM 0 HA LEU A 68 4.579 1.278 -3.098 1.00 0.23 H new ATOM 0 HB2 LEU A 68 3.987 2.948 -1.361 1.00 0.27 H new ATOM 0 HB3 LEU A 68 4.571 4.237 -2.395 1.00 0.27 H new ATOM 0 HG LEU A 68 2.778 3.721 -4.033 1.00 0.56 H new ATOM 0 HD11 LEU A 68 0.949 2.236 -3.373 1.00 1.18 H new ATOM 0 HD12 LEU A 68 2.487 1.354 -3.527 1.00 1.18 H new ATOM 0 HD13 LEU A 68 1.855 1.765 -1.915 1.00 1.18 H new ATOM 0 HD21 LEU A 68 0.947 4.612 -2.640 1.00 1.09 H new ATOM 0 HD22 LEU A 68 1.868 4.207 -1.173 1.00 1.09 H new ATOM 0 HD23 LEU A 68 2.485 5.440 -2.298 1.00 1.09 H new ATOM 1013 N VAL A 69 4.733 1.844 -5.467 1.00 0.21 N ATOM 1014 CA VAL A 69 4.866 2.105 -6.889 1.00 0.23 C ATOM 1015 C VAL A 69 3.665 2.891 -7.391 1.00 0.23 C ATOM 1016 O VAL A 69 3.802 3.999 -7.912 1.00 0.30 O ATOM 1017 CB VAL A 69 4.985 0.796 -7.694 1.00 0.29 C ATOM 1018 CG1 VAL A 69 5.252 1.088 -9.161 1.00 1.01 C ATOM 1019 CG2 VAL A 69 6.075 -0.093 -7.119 1.00 0.98 C ATOM 0 H VAL A 69 4.232 0.985 -5.241 1.00 0.21 H new ATOM 0 HA VAL A 69 5.777 2.685 -7.033 1.00 0.23 H new ATOM 0 HB VAL A 69 4.036 0.265 -7.619 1.00 0.29 H new ATOM 0 HG11 VAL A 69 5.332 0.150 -9.710 1.00 1.01 H new ATOM 0 HG12 VAL A 69 4.432 1.678 -9.570 1.00 1.01 H new ATOM 0 HG13 VAL A 69 6.184 1.646 -9.257 1.00 1.01 H new ATOM 0 HG21 VAL A 69 6.141 -1.011 -7.703 1.00 0.98 H new ATOM 0 HG22 VAL A 69 7.030 0.431 -7.157 1.00 0.98 H new ATOM 0 HG23 VAL A 69 5.837 -0.338 -6.084 1.00 0.98 H new ATOM 1029 N THR A 70 2.488 2.311 -7.205 1.00 0.19 N ATOM 1030 CA THR A 70 1.239 2.926 -7.633 1.00 0.21 C ATOM 1031 C THR A 70 0.124 2.561 -6.667 1.00 0.22 C ATOM 1032 O THR A 70 0.133 1.471 -6.093 1.00 0.32 O ATOM 1033 CB THR A 70 0.839 2.491 -9.065 1.00 0.28 C ATOM 1034 OG1 THR A 70 0.949 1.067 -9.210 1.00 0.42 O ATOM 1035 CG2 THR A 70 1.700 3.179 -10.115 1.00 0.37 C ATOM 0 H THR A 70 2.372 1.403 -6.754 1.00 0.19 H new ATOM 0 HA THR A 70 1.393 4.005 -7.639 1.00 0.21 H new ATOM 0 HB THR A 70 -0.198 2.789 -9.219 1.00 0.28 H new ATOM 0 HG1 THR A 70 1.125 0.662 -8.335 1.00 0.42 H new ATOM 0 HG21 THR A 70 1.393 2.852 -11.108 1.00 0.37 H new ATOM 0 HG22 THR A 70 1.578 4.259 -10.035 1.00 0.37 H new ATOM 0 HG23 THR A 70 2.746 2.919 -9.954 1.00 0.37 H new ATOM 1043 N VAL A 71 -0.820 3.470 -6.478 1.00 0.20 N ATOM 1044 CA VAL A 71 -1.933 3.238 -5.575 1.00 0.20 C ATOM 1045 C VAL A 71 -3.202 3.892 -6.117 1.00 0.20 C ATOM 1046 O VAL A 71 -3.176 5.031 -6.585 1.00 0.25 O ATOM 1047 CB VAL A 71 -1.628 3.767 -4.151 1.00 0.24 C ATOM 1048 CG1 VAL A 71 -1.341 5.253 -4.160 1.00 0.32 C ATOM 1049 CG2 VAL A 71 -2.769 3.467 -3.203 1.00 0.24 C ATOM 0 H VAL A 71 -0.836 4.379 -6.941 1.00 0.20 H new ATOM 0 HA VAL A 71 -2.086 2.161 -5.508 1.00 0.20 H new ATOM 0 HB VAL A 71 -0.735 3.248 -3.801 1.00 0.24 H new ATOM 0 HG11 VAL A 71 -1.131 5.589 -3.145 1.00 0.32 H new ATOM 0 HG12 VAL A 71 -0.477 5.453 -4.794 1.00 0.32 H new ATOM 0 HG13 VAL A 71 -2.207 5.789 -4.548 1.00 0.32 H new ATOM 0 HG21 VAL A 71 -2.528 3.849 -2.211 1.00 0.24 H new ATOM 0 HG22 VAL A 71 -3.679 3.946 -3.565 1.00 0.24 H new ATOM 0 HG23 VAL A 71 -2.923 2.389 -3.149 1.00 0.24 H new ATOM 1059 N ALA A 72 -4.299 3.153 -6.079 1.00 0.23 N ATOM 1060 CA ALA A 72 -5.579 3.661 -6.542 1.00 0.27 C ATOM 1061 C ALA A 72 -6.648 3.447 -5.479 1.00 0.26 C ATOM 1062 O ALA A 72 -6.698 2.391 -4.848 1.00 0.24 O ATOM 1063 CB ALA A 72 -5.976 2.984 -7.847 1.00 0.29 C ATOM 0 H ALA A 72 -4.328 2.195 -5.730 1.00 0.23 H new ATOM 0 HA ALA A 72 -5.485 4.731 -6.725 1.00 0.27 H new ATOM 0 HB1 ALA A 72 -6.937 3.375 -8.182 1.00 0.29 H new ATOM 0 HB2 ALA A 72 -5.219 3.184 -8.605 1.00 0.29 H new ATOM 0 HB3 ALA A 72 -6.057 1.909 -7.689 1.00 0.29 H new ATOM 1069 N PRO A 73 -7.504 4.451 -5.255 1.00 0.37 N ATOM 1070 CA PRO A 73 -8.585 4.364 -4.272 1.00 0.42 C ATOM 1071 C PRO A 73 -9.563 3.236 -4.589 1.00 0.40 C ATOM 1072 O PRO A 73 -10.018 3.085 -5.726 1.00 0.52 O ATOM 1073 CB PRO A 73 -9.277 5.728 -4.366 1.00 0.59 C ATOM 1074 CG PRO A 73 -8.862 6.289 -5.682 1.00 0.81 C ATOM 1075 CD PRO A 73 -7.486 5.754 -5.940 1.00 0.50 C ATOM 0 HA PRO A 73 -8.209 4.141 -3.273 1.00 0.42 H new ATOM 0 HB2 PRO A 73 -10.360 5.624 -4.307 1.00 0.59 H new ATOM 0 HB3 PRO A 73 -8.974 6.380 -3.547 1.00 0.59 H new ATOM 0 HG2 PRO A 73 -9.552 5.988 -6.470 1.00 0.81 H new ATOM 0 HG3 PRO A 73 -8.860 7.379 -5.659 1.00 0.81 H new ATOM 0 HD2 PRO A 73 -7.288 5.647 -7.006 1.00 0.50 H new ATOM 0 HD3 PRO A 73 -6.715 6.411 -5.537 1.00 0.50 H new ATOM 1083 N GLN A 74 -9.872 2.449 -3.577 1.00 0.39 N ATOM 1084 CA GLN A 74 -10.750 1.303 -3.722 1.00 0.42 C ATOM 1085 C GLN A 74 -11.873 1.370 -2.695 1.00 0.38 C ATOM 1086 O GLN A 74 -11.927 2.285 -1.874 1.00 0.49 O ATOM 1087 CB GLN A 74 -9.983 -0.007 -3.563 1.00 0.59 C ATOM 1088 CG GLN A 74 -9.530 -0.271 -2.142 1.00 0.72 C ATOM 1089 CD GLN A 74 -9.309 -1.737 -1.878 1.00 0.55 C ATOM 1090 OE1 GLN A 74 -9.951 -2.589 -2.484 1.00 1.08 O ATOM 1091 NE2 GLN A 74 -8.414 -2.044 -0.964 1.00 0.47 N ATOM 0 H GLN A 74 -9.521 2.586 -2.629 1.00 0.39 H new ATOM 0 HA GLN A 74 -11.173 1.331 -4.726 1.00 0.42 H new ATOM 0 HB2 GLN A 74 -10.614 -0.831 -3.894 1.00 0.59 H new ATOM 0 HB3 GLN A 74 -9.111 0.009 -4.217 1.00 0.59 H new ATOM 0 HG2 GLN A 74 -8.606 0.274 -1.950 1.00 0.72 H new ATOM 0 HG3 GLN A 74 -10.277 0.113 -1.447 1.00 0.72 H new ATOM 0 HE21 GLN A 74 -7.902 -1.305 -0.483 1.00 0.47 H new ATOM 0 HE22 GLN A 74 -8.232 -3.021 -0.736 1.00 0.47 H new ATOM 1100 N VAL A 75 -12.761 0.394 -2.745 1.00 0.41 N ATOM 1101 CA VAL A 75 -13.948 0.388 -1.913 1.00 0.54 C ATOM 1102 C VAL A 75 -14.042 -0.962 -1.242 1.00 0.60 C ATOM 1103 O VAL A 75 -14.506 -1.931 -1.845 1.00 0.78 O ATOM 1104 CB VAL A 75 -15.237 0.654 -2.725 1.00 0.73 C ATOM 1105 CG1 VAL A 75 -16.447 0.724 -1.806 1.00 1.32 C ATOM 1106 CG2 VAL A 75 -15.112 1.932 -3.539 1.00 1.64 C ATOM 0 H VAL A 75 -12.679 -0.414 -3.362 1.00 0.41 H new ATOM 0 HA VAL A 75 -13.862 1.191 -1.181 1.00 0.54 H new ATOM 0 HB VAL A 75 -15.377 -0.177 -3.416 1.00 0.73 H new ATOM 0 HG11 VAL A 75 -17.343 0.912 -2.398 1.00 1.32 H new ATOM 0 HG12 VAL A 75 -16.555 -0.221 -1.274 1.00 1.32 H new ATOM 0 HG13 VAL A 75 -16.311 1.532 -1.087 1.00 1.32 H new ATOM 0 HG21 VAL A 75 -16.031 2.097 -4.101 1.00 1.64 H new ATOM 0 HG22 VAL A 75 -14.940 2.775 -2.869 1.00 1.64 H new ATOM 0 HG23 VAL A 75 -14.275 1.842 -4.231 1.00 1.64 H new