USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 609 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= 0.615 USER MOD Set 1.2: A 70 THR OG1 : rot -4:sc= 0.584 USER MOD Single : A 1 GLY N :NH3+ -100:sc= 0.0465 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.0969 K(o=-0.097,f=-0.87) USER MOD Single : A 11 GLN : amide:sc= -2.06 K(o=-2.1,f=-1.4) USER MOD Single : A 12 SER OG : rot -18:sc= 0.893 USER MOD Single : A 17 SER OG : rot 153:sc= 1.97 USER MOD Single : A 22 HIS : no HE2:sc= 0.365 K(o=1.6,f=-9.3!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.795 K(o=-0.79,f=0) USER MOD Single : A 33 MET CE :methyl 166:sc= -0.0132 (180deg=-0.261) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl 162:sc= -0.248 (180deg=-0.974) USER MOD Single : A 46 GLN : amide:sc= -3.26! C(o=-3.3!,f=-0.9!) USER MOD Single : A 49 LYS NZ :NH3+ 169:sc=-0.00407 (180deg=-0.103) USER MOD Single : A 63 HIS : no HD1:sc= -0.152 X(o=-0.15,f=-0.025) USER MOD Single : A 65 MET CE :methyl -155:sc= -0.208 (180deg=-0.876) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 GLN : amide:sc= -2.15! C(o=-2.2!,f=-2.7!) USER MOD Single : A 76 GLN : amide:sc= -0.137 K(o=-0.14,f=-0.81) USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ 161:sc= -0.0696 (180deg=-0.398) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.386 -5.855 -5.744 1.00 1.67 N ATOM 2 CA GLY A 1 13.299 -6.698 -5.196 1.00 1.24 C ATOM 3 C GLY A 1 12.074 -6.702 -6.085 1.00 0.92 C ATOM 4 O GLY A 1 11.848 -5.750 -6.833 1.00 1.00 O ATOM 0 H1 GLY A 1 15.088 -6.459 -6.217 1.00 1.67 H new ATOM 0 H2 GLY A 1 13.990 -5.181 -6.430 1.00 1.67 H new ATOM 0 H3 GLY A 1 14.844 -5.333 -4.970 1.00 1.67 H new ATOM 0 HA2 GLY A 1 13.660 -7.719 -5.074 1.00 1.24 H new ATOM 0 HA3 GLY A 1 13.025 -6.336 -4.205 1.00 1.24 H new ATOM 10 N PRO A 2 11.268 -7.774 -6.028 1.00 0.70 N ATOM 11 CA PRO A 2 10.059 -7.911 -6.846 1.00 0.54 C ATOM 12 C PRO A 2 8.961 -6.930 -6.444 1.00 0.42 C ATOM 13 O PRO A 2 8.952 -6.403 -5.328 1.00 0.41 O ATOM 14 CB PRO A 2 9.593 -9.351 -6.580 1.00 0.73 C ATOM 15 CG PRO A 2 10.744 -10.025 -5.916 1.00 0.95 C ATOM 16 CD PRO A 2 11.476 -8.948 -5.174 1.00 0.85 C ATOM 0 HA PRO A 2 10.268 -7.699 -7.895 1.00 0.54 H new ATOM 0 HB2 PRO A 2 8.709 -9.366 -5.943 1.00 0.73 H new ATOM 0 HB3 PRO A 2 9.326 -9.855 -7.509 1.00 0.73 H new ATOM 0 HG2 PRO A 2 10.401 -10.805 -5.236 1.00 0.95 H new ATOM 0 HG3 PRO A 2 11.392 -10.504 -6.649 1.00 0.95 H new ATOM 0 HD2 PRO A 2 11.071 -8.798 -4.173 1.00 0.85 H new ATOM 0 HD3 PRO A 2 12.534 -9.183 -5.058 1.00 0.85 H new ATOM 24 N GLU A 3 8.030 -6.711 -7.358 1.00 0.42 N ATOM 25 CA GLU A 3 6.920 -5.802 -7.132 1.00 0.34 C ATOM 26 C GLU A 3 5.640 -6.594 -6.888 1.00 0.32 C ATOM 27 O GLU A 3 5.173 -7.317 -7.767 1.00 0.45 O ATOM 28 CB GLU A 3 6.744 -4.881 -8.342 1.00 0.40 C ATOM 29 CG GLU A 3 5.661 -3.831 -8.159 1.00 0.46 C ATOM 30 CD GLU A 3 5.362 -3.078 -9.436 1.00 0.75 C ATOM 31 OE1 GLU A 3 6.079 -2.105 -9.743 1.00 1.13 O ATOM 32 OE2 GLU A 3 4.401 -3.458 -10.142 1.00 1.02 O ATOM 0 H GLU A 3 8.023 -7.157 -8.275 1.00 0.42 H new ATOM 0 HA GLU A 3 7.133 -5.194 -6.253 1.00 0.34 H new ATOM 0 HB2 GLU A 3 7.691 -4.381 -8.548 1.00 0.40 H new ATOM 0 HB3 GLU A 3 6.506 -5.487 -9.217 1.00 0.40 H new ATOM 0 HG2 GLU A 3 4.750 -4.312 -7.803 1.00 0.46 H new ATOM 0 HG3 GLU A 3 5.971 -3.125 -7.389 1.00 0.46 H new ATOM 39 N HIS A 4 5.081 -6.458 -5.697 1.00 0.26 N ATOM 40 CA HIS A 4 3.867 -7.176 -5.332 1.00 0.28 C ATOM 41 C HIS A 4 2.727 -6.183 -5.148 1.00 0.27 C ATOM 42 O HIS A 4 2.964 -4.984 -5.044 1.00 0.36 O ATOM 43 CB HIS A 4 4.072 -7.969 -4.034 1.00 0.33 C ATOM 44 CG HIS A 4 5.286 -8.854 -4.029 1.00 0.40 C ATOM 45 ND1 HIS A 4 5.286 -10.160 -4.474 1.00 0.49 N ATOM 46 CD2 HIS A 4 6.547 -8.610 -3.599 1.00 0.46 C ATOM 47 CE1 HIS A 4 6.491 -10.676 -4.314 1.00 0.55 C ATOM 48 NE2 HIS A 4 7.275 -9.757 -3.786 1.00 0.54 N ATOM 0 H HIS A 4 5.449 -5.854 -4.962 1.00 0.26 H new ATOM 0 HA HIS A 4 3.623 -7.877 -6.131 1.00 0.28 H new ATOM 0 HB2 HIS A 4 4.146 -7.268 -3.203 1.00 0.33 H new ATOM 0 HB3 HIS A 4 3.190 -8.583 -3.855 1.00 0.33 H new ATOM 0 HD2 HIS A 4 6.912 -7.682 -3.185 1.00 0.46 H new ATOM 0 HE1 HIS A 4 6.785 -11.683 -4.572 1.00 0.55 H new ATOM 0 HE2 HIS A 4 8.261 -9.879 -3.555 1.00 0.54 H new ATOM 57 N ARG A 5 1.500 -6.672 -5.110 1.00 0.30 N ATOM 58 CA ARG A 5 0.349 -5.807 -4.892 1.00 0.33 C ATOM 59 C ARG A 5 -0.231 -6.024 -3.507 1.00 0.23 C ATOM 60 O ARG A 5 -0.053 -7.084 -2.908 1.00 0.32 O ATOM 61 CB ARG A 5 -0.733 -6.060 -5.938 1.00 0.49 C ATOM 62 CG ARG A 5 -0.337 -5.648 -7.342 1.00 0.85 C ATOM 63 CD ARG A 5 -1.474 -5.875 -8.323 1.00 0.80 C ATOM 64 NE ARG A 5 -1.110 -5.507 -9.689 1.00 1.37 N ATOM 65 CZ ARG A 5 -1.742 -5.951 -10.773 1.00 1.81 C ATOM 66 NH1 ARG A 5 -2.726 -6.835 -10.660 1.00 2.17 N ATOM 67 NH2 ARG A 5 -1.367 -5.526 -11.974 1.00 2.51 N ATOM 0 H ARG A 5 1.273 -7.660 -5.227 1.00 0.30 H new ATOM 0 HA ARG A 5 0.693 -4.776 -4.981 1.00 0.33 H new ATOM 0 HB2 ARG A 5 -0.984 -7.121 -5.938 1.00 0.49 H new ATOM 0 HB3 ARG A 5 -1.635 -5.519 -5.652 1.00 0.49 H new ATOM 0 HG2 ARG A 5 -0.053 -4.596 -7.348 1.00 0.85 H new ATOM 0 HG3 ARG A 5 0.538 -6.217 -7.657 1.00 0.85 H new ATOM 0 HD2 ARG A 5 -1.768 -6.924 -8.298 1.00 0.80 H new ATOM 0 HD3 ARG A 5 -2.341 -5.293 -8.011 1.00 0.80 H new ATOM 0 HE ARG A 5 -0.323 -4.871 -9.820 1.00 1.37 H new ATOM 0 HH11 ARG A 5 -3.001 -7.177 -9.739 1.00 2.17 H new ATOM 0 HH12 ARG A 5 -3.207 -7.172 -11.494 1.00 2.17 H new ATOM 0 HH21 ARG A 5 -0.598 -4.862 -12.063 1.00 2.51 H new ATOM 0 HH22 ARG A 5 -1.848 -5.863 -12.808 1.00 2.51 H new ATOM 81 N ALA A 6 -0.922 -5.014 -3.002 1.00 0.18 N ATOM 82 CA ALA A 6 -1.574 -5.106 -1.709 1.00 0.24 C ATOM 83 C ALA A 6 -2.741 -4.139 -1.623 1.00 0.21 C ATOM 84 O ALA A 6 -2.732 -3.081 -2.248 1.00 0.23 O ATOM 85 CB ALA A 6 -0.580 -4.827 -0.593 1.00 0.41 C ATOM 0 H ALA A 6 -1.045 -4.117 -3.472 1.00 0.18 H new ATOM 0 HA ALA A 6 -1.958 -6.120 -1.594 1.00 0.24 H new ATOM 0 HB1 ALA A 6 -1.085 -4.900 0.370 1.00 0.41 H new ATOM 0 HB2 ALA A 6 0.229 -5.557 -0.635 1.00 0.41 H new ATOM 0 HB3 ALA A 6 -0.170 -3.824 -0.713 1.00 0.41 H new ATOM 91 N VAL A 7 -3.754 -4.520 -0.870 1.00 0.19 N ATOM 92 CA VAL A 7 -4.872 -3.635 -0.584 1.00 0.16 C ATOM 93 C VAL A 7 -4.965 -3.393 0.917 1.00 0.16 C ATOM 94 O VAL A 7 -4.531 -4.232 1.713 1.00 0.20 O ATOM 95 CB VAL A 7 -6.211 -4.210 -1.101 1.00 0.19 C ATOM 96 CG1 VAL A 7 -6.193 -4.330 -2.617 1.00 0.20 C ATOM 97 CG2 VAL A 7 -6.514 -5.560 -0.463 1.00 0.24 C ATOM 0 H VAL A 7 -3.828 -5.443 -0.441 1.00 0.19 H new ATOM 0 HA VAL A 7 -4.691 -2.694 -1.104 1.00 0.16 H new ATOM 0 HB VAL A 7 -7.003 -3.518 -0.817 1.00 0.19 H new ATOM 0 HG11 VAL A 7 -7.144 -4.736 -2.961 1.00 0.20 H new ATOM 0 HG12 VAL A 7 -6.038 -3.345 -3.058 1.00 0.20 H new ATOM 0 HG13 VAL A 7 -5.384 -4.994 -2.920 1.00 0.20 H new ATOM 0 HG21 VAL A 7 -7.461 -5.939 -0.846 1.00 0.24 H new ATOM 0 HG22 VAL A 7 -5.717 -6.264 -0.705 1.00 0.24 H new ATOM 0 HG23 VAL A 7 -6.580 -5.445 0.619 1.00 0.24 H new ATOM 107 N GLY A 8 -5.505 -2.246 1.308 1.00 0.19 N ATOM 108 CA GLY A 8 -5.660 -1.967 2.720 1.00 0.23 C ATOM 109 C GLY A 8 -6.256 -0.603 2.998 1.00 0.20 C ATOM 110 O GLY A 8 -6.904 -0.007 2.135 1.00 0.28 O ATOM 0 H GLY A 8 -5.835 -1.513 0.680 1.00 0.19 H new ATOM 0 HA2 GLY A 8 -6.295 -2.732 3.167 1.00 0.23 H new ATOM 0 HA3 GLY A 8 -4.687 -2.037 3.206 1.00 0.23 H new ATOM 114 N ARG A 9 -6.011 -0.109 4.201 1.00 0.19 N ATOM 115 CA ARG A 9 -6.568 1.153 4.656 1.00 0.19 C ATOM 116 C ARG A 9 -5.451 2.127 4.956 1.00 0.19 C ATOM 117 O ARG A 9 -4.483 1.776 5.631 1.00 0.24 O ATOM 118 CB ARG A 9 -7.399 0.949 5.927 1.00 0.25 C ATOM 119 CG ARG A 9 -8.000 2.237 6.473 1.00 0.49 C ATOM 120 CD ARG A 9 -8.436 2.090 7.922 1.00 0.63 C ATOM 121 NE ARG A 9 -9.377 0.989 8.105 1.00 1.52 N ATOM 122 CZ ARG A 9 -10.627 1.143 8.535 1.00 2.08 C ATOM 123 NH1 ARG A 9 -11.092 2.350 8.839 1.00 2.10 N ATOM 124 NH2 ARG A 9 -11.407 0.081 8.675 1.00 3.19 N ATOM 0 H ARG A 9 -5.419 -0.573 4.890 1.00 0.19 H new ATOM 0 HA ARG A 9 -7.208 1.548 3.867 1.00 0.19 H new ATOM 0 HB2 ARG A 9 -8.202 0.243 5.717 1.00 0.25 H new ATOM 0 HB3 ARG A 9 -6.770 0.497 6.694 1.00 0.25 H new ATOM 0 HG2 ARG A 9 -7.268 3.041 6.394 1.00 0.49 H new ATOM 0 HG3 ARG A 9 -8.857 2.525 5.864 1.00 0.49 H new ATOM 0 HD2 ARG A 9 -7.560 1.925 8.549 1.00 0.63 H new ATOM 0 HD3 ARG A 9 -8.897 3.019 8.257 1.00 0.63 H new ATOM 0 HE ARG A 9 -9.057 0.045 7.890 1.00 1.52 H new ATOM 0 HH11 ARG A 9 -10.490 3.168 8.743 1.00 2.10 H new ATOM 0 HH12 ARG A 9 -12.051 2.459 9.168 1.00 2.10 H new ATOM 0 HH21 ARG A 9 -11.048 -0.848 8.454 1.00 3.19 H new ATOM 0 HH22 ARG A 9 -12.366 0.192 9.004 1.00 3.19 H new ATOM 138 N ILE A 10 -5.584 3.343 4.467 1.00 0.17 N ATOM 139 CA ILE A 10 -4.602 4.367 4.764 1.00 0.18 C ATOM 140 C ILE A 10 -4.680 4.741 6.234 1.00 0.19 C ATOM 141 O ILE A 10 -5.730 5.155 6.725 1.00 0.22 O ATOM 142 CB ILE A 10 -4.790 5.627 3.906 1.00 0.19 C ATOM 143 CG1 ILE A 10 -4.725 5.274 2.422 1.00 0.20 C ATOM 144 CG2 ILE A 10 -3.726 6.658 4.250 1.00 0.21 C ATOM 145 CD1 ILE A 10 -3.429 4.605 2.025 1.00 0.23 C ATOM 0 H ILE A 10 -6.353 3.645 3.869 1.00 0.17 H new ATOM 0 HA ILE A 10 -3.622 3.952 4.529 1.00 0.18 H new ATOM 0 HB ILE A 10 -5.771 6.051 4.118 1.00 0.19 H new ATOM 0 HG12 ILE A 10 -5.557 4.615 2.175 1.00 0.20 H new ATOM 0 HG13 ILE A 10 -4.853 6.182 1.833 1.00 0.20 H new ATOM 0 HG21 ILE A 10 -3.869 7.547 3.636 1.00 0.21 H new ATOM 0 HG22 ILE A 10 -3.807 6.927 5.303 1.00 0.21 H new ATOM 0 HG23 ILE A 10 -2.738 6.239 4.058 1.00 0.21 H new ATOM 0 HD11 ILE A 10 -3.447 4.380 0.959 1.00 0.23 H new ATOM 0 HD12 ILE A 10 -2.594 5.272 2.241 1.00 0.23 H new ATOM 0 HD13 ILE A 10 -3.310 3.680 2.589 1.00 0.23 H new ATOM 157 N GLN A 11 -3.573 4.575 6.932 1.00 0.21 N ATOM 158 CA GLN A 11 -3.526 4.838 8.356 1.00 0.26 C ATOM 159 C GLN A 11 -3.196 6.305 8.596 1.00 0.26 C ATOM 160 O GLN A 11 -3.887 6.990 9.347 1.00 0.32 O ATOM 161 CB GLN A 11 -2.484 3.935 9.019 1.00 0.34 C ATOM 162 CG GLN A 11 -2.829 3.539 10.440 1.00 0.62 C ATOM 163 CD GLN A 11 -4.160 2.825 10.535 1.00 0.60 C ATOM 164 OE1 GLN A 11 -5.198 3.449 10.745 1.00 1.13 O ATOM 165 NE2 GLN A 11 -4.142 1.517 10.344 1.00 0.52 N ATOM 0 H GLN A 11 -2.690 4.257 6.533 1.00 0.21 H new ATOM 0 HA GLN A 11 -4.499 4.622 8.797 1.00 0.26 H new ATOM 0 HB2 GLN A 11 -2.366 3.032 8.419 1.00 0.34 H new ATOM 0 HB3 GLN A 11 -1.521 4.446 9.018 1.00 0.34 H new ATOM 0 HG2 GLN A 11 -2.045 2.893 10.834 1.00 0.62 H new ATOM 0 HG3 GLN A 11 -2.853 4.430 11.067 1.00 0.62 H new ATOM 0 HE21 GLN A 11 -3.258 1.039 10.173 1.00 0.52 H new ATOM 0 HE22 GLN A 11 -5.013 0.986 10.368 1.00 0.52 H new ATOM 174 N SER A 12 -2.137 6.782 7.947 1.00 0.24 N ATOM 175 CA SER A 12 -1.749 8.189 8.009 1.00 0.26 C ATOM 176 C SER A 12 -0.823 8.524 6.845 1.00 0.24 C ATOM 177 O SER A 12 -0.076 7.664 6.376 1.00 0.31 O ATOM 178 CB SER A 12 -1.030 8.517 9.322 1.00 0.33 C ATOM 179 OG SER A 12 -1.798 8.150 10.458 1.00 0.75 O ATOM 0 H SER A 12 -1.526 6.208 7.366 1.00 0.24 H new ATOM 0 HA SER A 12 -2.660 8.784 7.952 1.00 0.26 H new ATOM 0 HB2 SER A 12 -0.072 7.998 9.350 1.00 0.33 H new ATOM 0 HB3 SER A 12 -0.815 9.585 9.360 1.00 0.33 H new ATOM 0 HG SER A 12 -2.735 8.033 10.196 1.00 0.75 H new ATOM 185 N ILE A 13 -0.875 9.767 6.388 1.00 0.28 N ATOM 186 CA ILE A 13 0.017 10.240 5.340 1.00 0.30 C ATOM 187 C ILE A 13 1.230 10.938 5.956 1.00 0.36 C ATOM 188 O ILE A 13 1.088 11.834 6.791 1.00 0.44 O ATOM 189 CB ILE A 13 -0.716 11.208 4.381 1.00 0.41 C ATOM 190 CG1 ILE A 13 -1.746 10.438 3.550 1.00 0.47 C ATOM 191 CG2 ILE A 13 0.270 11.941 3.477 1.00 0.49 C ATOM 192 CD1 ILE A 13 -2.563 11.312 2.627 1.00 0.77 C ATOM 0 H ILE A 13 -1.530 10.470 6.730 1.00 0.28 H new ATOM 0 HA ILE A 13 0.352 9.376 4.766 1.00 0.30 H new ATOM 0 HB ILE A 13 -1.234 11.958 4.978 1.00 0.41 H new ATOM 0 HG12 ILE A 13 -1.229 9.683 2.957 1.00 0.47 H new ATOM 0 HG13 ILE A 13 -2.419 9.908 4.224 1.00 0.47 H new ATOM 0 HG21 ILE A 13 -0.275 12.614 2.815 1.00 0.49 H new ATOM 0 HG22 ILE A 13 0.965 12.517 4.088 1.00 0.49 H new ATOM 0 HG23 ILE A 13 0.825 11.216 2.881 1.00 0.49 H new ATOM 0 HD11 ILE A 13 -3.270 10.695 2.072 1.00 0.77 H new ATOM 0 HD12 ILE A 13 -3.109 12.051 3.214 1.00 0.77 H new ATOM 0 HD13 ILE A 13 -1.900 11.822 1.928 1.00 0.77 H new ATOM 204 N GLY A 14 2.415 10.515 5.545 1.00 0.44 N ATOM 205 CA GLY A 14 3.649 11.044 6.105 1.00 0.60 C ATOM 206 C GLY A 14 4.295 12.096 5.233 1.00 0.77 C ATOM 207 O GLY A 14 3.623 12.754 4.438 1.00 1.06 O ATOM 0 H GLY A 14 2.549 9.806 4.824 1.00 0.44 H new ATOM 0 HA2 GLY A 14 3.441 11.472 7.086 1.00 0.60 H new ATOM 0 HA3 GLY A 14 4.352 10.225 6.257 1.00 0.60 H new ATOM 211 N GLU A 15 5.603 12.248 5.380 1.00 0.88 N ATOM 212 CA GLU A 15 6.358 13.246 4.632 1.00 1.05 C ATOM 213 C GLU A 15 6.571 12.779 3.202 1.00 0.84 C ATOM 214 O GLU A 15 6.371 13.528 2.247 1.00 1.00 O ATOM 215 CB GLU A 15 7.714 13.484 5.294 1.00 1.34 C ATOM 216 CG GLU A 15 7.623 13.840 6.766 1.00 1.90 C ATOM 217 CD GLU A 15 6.845 15.113 7.010 1.00 2.12 C ATOM 218 OE1 GLU A 15 7.395 16.201 6.764 1.00 2.51 O ATOM 219 OE2 GLU A 15 5.679 15.030 7.451 1.00 2.50 O ATOM 0 H GLU A 15 6.169 11.687 6.017 1.00 0.88 H new ATOM 0 HA GLU A 15 5.790 14.177 4.626 1.00 1.05 H new ATOM 0 HB2 GLU A 15 8.324 12.587 5.184 1.00 1.34 H new ATOM 0 HB3 GLU A 15 8.229 14.287 4.767 1.00 1.34 H new ATOM 0 HG2 GLU A 15 7.149 13.020 7.306 1.00 1.90 H new ATOM 0 HG3 GLU A 15 8.629 13.950 7.172 1.00 1.90 H new ATOM 226 N ARG A 16 6.976 11.528 3.073 1.00 0.60 N ATOM 227 CA ARG A 16 7.198 10.919 1.770 1.00 0.53 C ATOM 228 C ARG A 16 6.771 9.469 1.789 1.00 0.38 C ATOM 229 O ARG A 16 7.108 8.702 0.901 1.00 0.41 O ATOM 230 CB ARG A 16 8.665 11.034 1.334 1.00 0.67 C ATOM 231 CG ARG A 16 9.703 10.667 2.395 1.00 0.91 C ATOM 232 CD ARG A 16 9.755 9.168 2.660 1.00 1.39 C ATOM 233 NE ARG A 16 10.980 8.776 3.353 1.00 2.20 N ATOM 234 CZ ARG A 16 11.025 7.939 4.386 1.00 2.95 C ATOM 235 NH1 ARG A 16 9.912 7.425 4.886 1.00 3.02 N ATOM 236 NH2 ARG A 16 12.189 7.610 4.920 1.00 3.93 N ATOM 0 H ARG A 16 7.160 10.908 3.862 1.00 0.60 H new ATOM 0 HA ARG A 16 6.592 11.461 1.044 1.00 0.53 H new ATOM 0 HB2 ARG A 16 8.818 10.393 0.466 1.00 0.67 H new ATOM 0 HB3 ARG A 16 8.850 12.058 1.011 1.00 0.67 H new ATOM 0 HG2 ARG A 16 10.686 11.011 2.073 1.00 0.91 H new ATOM 0 HG3 ARG A 16 9.471 11.190 3.323 1.00 0.91 H new ATOM 0 HD2 ARG A 16 8.891 8.875 3.257 1.00 1.39 H new ATOM 0 HD3 ARG A 16 9.686 8.630 1.714 1.00 1.39 H new ATOM 0 HE ARG A 16 11.860 9.171 3.022 1.00 2.20 H new ATOM 0 HH11 ARG A 16 9.009 7.670 4.479 1.00 3.02 H new ATOM 0 HH12 ARG A 16 9.957 6.784 5.678 1.00 3.02 H new ATOM 0 HH21 ARG A 16 13.052 7.998 4.540 1.00 3.93 H new ATOM 0 HH22 ARG A 16 12.224 6.968 5.712 1.00 3.93 H new ATOM 250 N SER A 17 6.035 9.102 2.812 1.00 0.33 N ATOM 251 CA SER A 17 5.569 7.743 2.967 1.00 0.37 C ATOM 252 C SER A 17 4.317 7.729 3.803 1.00 0.39 C ATOM 253 O SER A 17 4.153 8.556 4.692 1.00 0.54 O ATOM 254 CB SER A 17 6.648 6.883 3.616 1.00 0.47 C ATOM 255 OG SER A 17 7.262 7.561 4.697 1.00 0.94 O ATOM 0 H SER A 17 5.743 9.734 3.558 1.00 0.33 H new ATOM 0 HA SER A 17 5.346 7.330 1.983 1.00 0.37 H new ATOM 0 HB2 SER A 17 6.209 5.950 3.970 1.00 0.47 H new ATOM 0 HB3 SER A 17 7.401 6.619 2.874 1.00 0.47 H new ATOM 0 HG SER A 17 7.609 6.907 5.339 1.00 0.94 H new ATOM 261 N LEU A 18 3.429 6.808 3.513 1.00 0.35 N ATOM 262 CA LEU A 18 2.178 6.731 4.240 1.00 0.35 C ATOM 263 C LEU A 18 2.053 5.365 4.881 1.00 0.26 C ATOM 264 O LEU A 18 2.369 4.351 4.258 1.00 0.30 O ATOM 265 CB LEU A 18 0.970 6.983 3.326 1.00 0.46 C ATOM 266 CG LEU A 18 1.264 7.631 1.966 1.00 0.45 C ATOM 267 CD1 LEU A 18 0.040 7.551 1.065 1.00 1.03 C ATOM 268 CD2 LEU A 18 1.694 9.080 2.133 1.00 0.78 C ATOM 0 H LEU A 18 3.545 6.104 2.784 1.00 0.35 H new ATOM 0 HA LEU A 18 2.185 7.508 5.004 1.00 0.35 H new ATOM 0 HB2 LEU A 18 0.471 6.030 3.149 1.00 0.46 H new ATOM 0 HB3 LEU A 18 0.264 7.618 3.861 1.00 0.46 H new ATOM 0 HG LEU A 18 2.083 7.082 1.502 1.00 0.45 H new ATOM 0 HD11 LEU A 18 0.264 8.015 0.104 1.00 1.03 H new ATOM 0 HD12 LEU A 18 -0.230 6.506 0.909 1.00 1.03 H new ATOM 0 HD13 LEU A 18 -0.793 8.075 1.535 1.00 1.03 H new ATOM 0 HD21 LEU A 18 1.896 9.515 1.154 1.00 0.78 H new ATOM 0 HD22 LEU A 18 0.898 9.642 2.622 1.00 0.78 H new ATOM 0 HD23 LEU A 18 2.597 9.124 2.743 1.00 0.78 H new ATOM 280 N ILE A 19 1.618 5.333 6.126 1.00 0.20 N ATOM 281 CA ILE A 19 1.421 4.071 6.806 1.00 0.19 C ATOM 282 C ILE A 19 0.071 3.505 6.400 1.00 0.17 C ATOM 283 O ILE A 19 -0.937 4.212 6.423 1.00 0.19 O ATOM 284 CB ILE A 19 1.494 4.210 8.339 1.00 0.22 C ATOM 285 CG1 ILE A 19 2.707 5.057 8.739 1.00 0.28 C ATOM 286 CG2 ILE A 19 1.572 2.831 8.983 1.00 0.28 C ATOM 287 CD1 ILE A 19 2.848 5.256 10.235 1.00 0.56 C ATOM 0 H ILE A 19 1.396 6.159 6.682 1.00 0.20 H new ATOM 0 HA ILE A 19 2.226 3.398 6.512 1.00 0.19 H new ATOM 0 HB ILE A 19 0.593 4.711 8.692 1.00 0.22 H new ATOM 0 HG12 ILE A 19 3.611 4.582 8.358 1.00 0.28 H new ATOM 0 HG13 ILE A 19 2.632 6.032 8.258 1.00 0.28 H new ATOM 0 HG21 ILE A 19 1.623 2.938 10.067 1.00 0.28 H new ATOM 0 HG22 ILE A 19 0.686 2.254 8.717 1.00 0.28 H new ATOM 0 HG23 ILE A 19 2.462 2.313 8.627 1.00 0.28 H new ATOM 0 HD11 ILE A 19 3.729 5.865 10.440 1.00 0.56 H new ATOM 0 HD12 ILE A 19 1.961 5.759 10.620 1.00 0.56 H new ATOM 0 HD13 ILE A 19 2.956 4.287 10.722 1.00 0.56 H new ATOM 299 N ILE A 20 0.063 2.250 5.997 1.00 0.15 N ATOM 300 CA ILE A 20 -1.139 1.613 5.494 1.00 0.15 C ATOM 301 C ILE A 20 -1.378 0.281 6.191 1.00 0.15 C ATOM 302 O ILE A 20 -0.490 -0.578 6.243 1.00 0.16 O ATOM 303 CB ILE A 20 -1.044 1.361 3.973 1.00 0.17 C ATOM 304 CG1 ILE A 20 -0.733 2.665 3.231 1.00 0.20 C ATOM 305 CG2 ILE A 20 -2.341 0.745 3.462 1.00 0.20 C ATOM 306 CD1 ILE A 20 -0.490 2.483 1.749 1.00 0.21 C ATOM 0 H ILE A 20 0.884 1.645 6.008 1.00 0.15 H new ATOM 0 HA ILE A 20 -1.968 2.290 5.698 1.00 0.15 H new ATOM 0 HB ILE A 20 -0.230 0.661 3.784 1.00 0.17 H new ATOM 0 HG12 ILE A 20 -1.563 3.358 3.371 1.00 0.20 H new ATOM 0 HG13 ILE A 20 0.147 3.126 3.680 1.00 0.20 H new ATOM 0 HG21 ILE A 20 -2.263 0.571 2.389 1.00 0.20 H new ATOM 0 HG22 ILE A 20 -2.519 -0.202 3.971 1.00 0.20 H new ATOM 0 HG23 ILE A 20 -3.170 1.425 3.661 1.00 0.20 H new ATOM 0 HD11 ILE A 20 -0.277 3.450 1.294 1.00 0.21 H new ATOM 0 HD12 ILE A 20 0.359 1.816 1.599 1.00 0.21 H new ATOM 0 HD13 ILE A 20 -1.377 2.052 1.285 1.00 0.21 H new ATOM 318 N ALA A 21 -2.574 0.112 6.731 1.00 0.17 N ATOM 319 CA ALA A 21 -2.990 -1.174 7.253 1.00 0.18 C ATOM 320 C ALA A 21 -3.376 -2.079 6.098 1.00 0.17 C ATOM 321 O ALA A 21 -4.517 -2.065 5.637 1.00 0.20 O ATOM 322 CB ALA A 21 -4.157 -1.028 8.213 1.00 0.22 C ATOM 0 H ALA A 21 -3.272 0.851 6.818 1.00 0.17 H new ATOM 0 HA ALA A 21 -2.159 -1.611 7.806 1.00 0.18 H new ATOM 0 HB1 ALA A 21 -4.445 -2.010 8.587 1.00 0.22 H new ATOM 0 HB2 ALA A 21 -3.863 -0.393 9.049 1.00 0.22 H new ATOM 0 HB3 ALA A 21 -5.001 -0.575 7.693 1.00 0.22 H new ATOM 328 N HIS A 22 -2.410 -2.830 5.605 1.00 0.17 N ATOM 329 CA HIS A 22 -2.643 -3.713 4.478 1.00 0.19 C ATOM 330 C HIS A 22 -3.097 -5.075 4.964 1.00 0.21 C ATOM 331 O HIS A 22 -2.801 -5.467 6.098 1.00 0.21 O ATOM 332 CB HIS A 22 -1.382 -3.847 3.609 1.00 0.22 C ATOM 333 CG HIS A 22 -0.180 -4.399 4.325 1.00 0.21 C ATOM 334 ND1 HIS A 22 -0.058 -5.723 4.697 1.00 0.24 N ATOM 335 CD2 HIS A 22 0.971 -3.798 4.715 1.00 0.24 C ATOM 336 CE1 HIS A 22 1.110 -5.909 5.281 1.00 0.27 C ATOM 337 NE2 HIS A 22 1.755 -4.759 5.304 1.00 0.27 N ATOM 0 H HIS A 22 -1.457 -2.847 5.967 1.00 0.17 H new ATOM 0 HA HIS A 22 -3.430 -3.277 3.863 1.00 0.19 H new ATOM 0 HB2 HIS A 22 -1.610 -4.491 2.760 1.00 0.22 H new ATOM 0 HB3 HIS A 22 -1.129 -2.866 3.206 1.00 0.22 H new ATOM 0 HD1 HIS A 22 -0.762 -6.445 4.544 1.00 0.24 H new ATOM 0 HD2 HIS A 22 1.224 -2.756 4.586 1.00 0.24 H new ATOM 0 HE1 HIS A 22 1.477 -6.846 5.674 1.00 0.27 H new ATOM 346 N GLU A 23 -3.813 -5.786 4.109 1.00 0.26 N ATOM 347 CA GLU A 23 -4.283 -7.129 4.426 1.00 0.31 C ATOM 348 C GLU A 23 -3.116 -8.110 4.584 1.00 0.33 C ATOM 349 O GLU A 23 -1.954 -7.705 4.709 1.00 0.32 O ATOM 350 CB GLU A 23 -5.230 -7.631 3.344 1.00 0.42 C ATOM 351 CG GLU A 23 -4.571 -7.794 1.991 1.00 1.27 C ATOM 352 CD GLU A 23 -5.019 -9.059 1.294 1.00 2.11 C ATOM 353 OE1 GLU A 23 -6.102 -9.040 0.677 1.00 2.23 O ATOM 354 OE2 GLU A 23 -4.278 -10.064 1.345 1.00 3.05 O ATOM 0 H GLU A 23 -4.084 -5.455 3.183 1.00 0.26 H new ATOM 0 HA GLU A 23 -4.815 -7.073 5.376 1.00 0.31 H new ATOM 0 HB2 GLU A 23 -5.647 -8.589 3.654 1.00 0.42 H new ATOM 0 HB3 GLU A 23 -6.064 -6.935 3.251 1.00 0.42 H new ATOM 0 HG2 GLU A 23 -4.807 -6.932 1.366 1.00 1.27 H new ATOM 0 HG3 GLU A 23 -3.488 -7.812 2.114 1.00 1.27 H new ATOM 361 N ALA A 24 -3.438 -9.399 4.568 1.00 0.41 N ATOM 362 CA ALA A 24 -2.449 -10.448 4.776 1.00 0.49 C ATOM 363 C ALA A 24 -1.335 -10.380 3.747 1.00 0.67 C ATOM 364 O ALA A 24 -0.160 -10.404 4.099 1.00 1.50 O ATOM 365 CB ALA A 24 -3.112 -11.819 4.754 1.00 0.56 C ATOM 0 H ALA A 24 -4.385 -9.743 4.412 1.00 0.41 H new ATOM 0 HA ALA A 24 -2.002 -10.289 5.757 1.00 0.49 H new ATOM 0 HB1 ALA A 24 -2.358 -12.590 4.911 1.00 0.56 H new ATOM 0 HB2 ALA A 24 -3.859 -11.875 5.546 1.00 0.56 H new ATOM 0 HB3 ALA A 24 -3.595 -11.974 3.789 1.00 0.56 H new ATOM 371 N ILE A 25 -1.720 -10.257 2.489 1.00 0.48 N ATOM 372 CA ILE A 25 -0.777 -10.224 1.377 1.00 0.48 C ATOM 373 C ILE A 25 -0.215 -11.615 1.100 1.00 0.58 C ATOM 374 O ILE A 25 0.795 -12.026 1.680 1.00 0.63 O ATOM 375 CB ILE A 25 0.393 -9.235 1.608 1.00 0.41 C ATOM 376 CG1 ILE A 25 -0.137 -7.820 1.836 1.00 0.35 C ATOM 377 CG2 ILE A 25 1.354 -9.255 0.423 1.00 0.47 C ATOM 378 CD1 ILE A 25 0.949 -6.764 1.855 1.00 0.58 C ATOM 0 H ILE A 25 -2.697 -10.177 2.206 1.00 0.48 H new ATOM 0 HA ILE A 25 -1.342 -9.874 0.513 1.00 0.48 H new ATOM 0 HB ILE A 25 0.935 -9.550 2.500 1.00 0.41 H new ATOM 0 HG12 ILE A 25 -0.854 -7.578 1.052 1.00 0.35 H new ATOM 0 HG13 ILE A 25 -0.678 -7.791 2.782 1.00 0.35 H new ATOM 0 HG21 ILE A 25 2.169 -8.554 0.604 1.00 0.47 H new ATOM 0 HG22 ILE A 25 1.760 -10.259 0.300 1.00 0.47 H new ATOM 0 HG23 ILE A 25 0.821 -8.966 -0.483 1.00 0.47 H new ATOM 0 HD11 ILE A 25 0.501 -5.784 2.021 1.00 0.58 H new ATOM 0 HD12 ILE A 25 1.654 -6.981 2.657 1.00 0.58 H new ATOM 0 HD13 ILE A 25 1.475 -6.765 0.900 1.00 0.58 H new ATOM 390 N PRO A 26 -0.872 -12.363 0.203 1.00 0.66 N ATOM 391 CA PRO A 26 -0.398 -13.678 -0.226 1.00 0.77 C ATOM 392 C PRO A 26 0.760 -13.551 -1.210 1.00 0.80 C ATOM 393 O PRO A 26 1.332 -14.540 -1.663 1.00 0.96 O ATOM 394 CB PRO A 26 -1.627 -14.288 -0.898 1.00 0.87 C ATOM 395 CG PRO A 26 -2.393 -13.120 -1.418 1.00 0.97 C ATOM 396 CD PRO A 26 -2.138 -11.986 -0.460 1.00 0.70 C ATOM 0 HA PRO A 26 -0.015 -14.283 0.596 1.00 0.77 H new ATOM 0 HB2 PRO A 26 -1.343 -14.965 -1.703 1.00 0.87 H new ATOM 0 HB3 PRO A 26 -2.220 -14.866 -0.189 1.00 0.87 H new ATOM 0 HG2 PRO A 26 -2.067 -12.859 -2.425 1.00 0.97 H new ATOM 0 HG3 PRO A 26 -3.457 -13.348 -1.476 1.00 0.97 H new ATOM 0 HD2 PRO A 26 -2.048 -11.034 -0.982 1.00 0.70 H new ATOM 0 HD3 PRO A 26 -2.950 -11.880 0.259 1.00 0.70 H new ATOM 404 N SER A 27 1.089 -12.309 -1.533 1.00 0.72 N ATOM 405 CA SER A 27 2.185 -11.997 -2.427 1.00 0.74 C ATOM 406 C SER A 27 3.522 -12.106 -1.697 1.00 0.73 C ATOM 407 O SER A 27 4.549 -12.400 -2.303 1.00 0.80 O ATOM 408 CB SER A 27 1.998 -10.581 -2.966 1.00 0.73 C ATOM 409 OG SER A 27 0.655 -10.369 -3.364 1.00 1.10 O ATOM 0 H SER A 27 0.598 -11.488 -1.179 1.00 0.72 H new ATOM 0 HA SER A 27 2.189 -12.709 -3.252 1.00 0.74 H new ATOM 0 HB2 SER A 27 2.274 -9.856 -2.200 1.00 0.73 H new ATOM 0 HB3 SER A 27 2.664 -10.419 -3.814 1.00 0.73 H new ATOM 0 HG SER A 27 0.555 -9.456 -3.705 1.00 1.10 H new ATOM 415 N ALA A 28 3.500 -11.856 -0.393 1.00 0.69 N ATOM 416 CA ALA A 28 4.713 -11.894 0.409 1.00 0.74 C ATOM 417 C ALA A 28 4.580 -12.880 1.565 1.00 0.79 C ATOM 418 O ALA A 28 5.538 -13.111 2.302 1.00 0.89 O ATOM 419 CB ALA A 28 5.039 -10.504 0.930 1.00 0.72 C ATOM 0 H ALA A 28 2.655 -11.625 0.130 1.00 0.69 H new ATOM 0 HA ALA A 28 5.530 -12.234 -0.227 1.00 0.74 H new ATOM 0 HB1 ALA A 28 5.949 -10.544 1.529 1.00 0.72 H new ATOM 0 HB2 ALA A 28 5.187 -9.826 0.090 1.00 0.72 H new ATOM 0 HB3 ALA A 28 4.215 -10.144 1.546 1.00 0.72 H new ATOM 425 N GLN A 29 3.386 -13.461 1.701 1.00 0.77 N ATOM 426 CA GLN A 29 3.097 -14.429 2.760 1.00 0.82 C ATOM 427 C GLN A 29 3.167 -13.780 4.141 1.00 0.81 C ATOM 428 O GLN A 29 3.838 -14.274 5.049 1.00 0.96 O ATOM 429 CB GLN A 29 4.034 -15.642 2.674 1.00 0.99 C ATOM 430 CG GLN A 29 3.437 -16.821 1.914 1.00 1.21 C ATOM 431 CD GLN A 29 3.158 -16.531 0.448 1.00 1.37 C ATOM 432 OE1 GLN A 29 2.197 -17.043 -0.121 1.00 2.21 O ATOM 433 NE2 GLN A 29 4.010 -15.739 -0.182 1.00 1.29 N ATOM 0 H GLN A 29 2.596 -13.275 1.083 1.00 0.77 H new ATOM 0 HA GLN A 29 2.077 -14.783 2.611 1.00 0.82 H new ATOM 0 HB2 GLN A 29 4.962 -15.340 2.189 1.00 0.99 H new ATOM 0 HB3 GLN A 29 4.292 -15.964 3.683 1.00 0.99 H new ATOM 0 HG2 GLN A 29 4.119 -17.668 1.983 1.00 1.21 H new ATOM 0 HG3 GLN A 29 2.507 -17.120 2.398 1.00 1.21 H new ATOM 0 HE21 GLN A 29 4.797 -15.332 0.323 1.00 1.29 H new ATOM 0 HE22 GLN A 29 3.880 -15.536 -1.173 1.00 1.29 H new ATOM 442 N TRP A 30 2.457 -12.669 4.287 1.00 0.70 N ATOM 443 CA TRP A 30 2.352 -11.982 5.566 1.00 0.73 C ATOM 444 C TRP A 30 0.984 -12.237 6.185 1.00 0.73 C ATOM 445 O TRP A 30 0.126 -12.875 5.570 1.00 1.02 O ATOM 446 CB TRP A 30 2.602 -10.478 5.412 1.00 0.70 C ATOM 447 CG TRP A 30 4.014 -10.142 5.048 1.00 0.74 C ATOM 448 CD1 TRP A 30 5.118 -10.921 5.238 1.00 0.95 C ATOM 449 CD2 TRP A 30 4.477 -8.929 4.447 1.00 0.65 C ATOM 450 NE1 TRP A 30 6.236 -10.272 4.781 1.00 0.94 N ATOM 451 CE2 TRP A 30 5.871 -9.047 4.292 1.00 0.75 C ATOM 452 CE3 TRP A 30 3.849 -7.757 4.017 1.00 0.64 C ATOM 453 CZ2 TRP A 30 6.644 -8.035 3.731 1.00 0.74 C ATOM 454 CZ3 TRP A 30 4.617 -6.753 3.461 1.00 0.72 C ATOM 455 CH2 TRP A 30 6.001 -6.900 3.320 1.00 0.72 C ATOM 0 H TRP A 30 1.942 -12.222 3.529 1.00 0.70 H new ATOM 0 HA TRP A 30 3.120 -12.378 6.230 1.00 0.73 H new ATOM 0 HB2 TRP A 30 1.934 -10.083 4.646 1.00 0.70 H new ATOM 0 HB3 TRP A 30 2.347 -9.978 6.346 1.00 0.70 H new ATOM 0 HD1 TRP A 30 5.112 -11.905 5.683 1.00 0.95 H new ATOM 0 HE1 TRP A 30 7.186 -10.642 4.802 1.00 0.94 H new ATOM 0 HE3 TRP A 30 2.780 -7.638 4.118 1.00 0.64 H new ATOM 0 HZ2 TRP A 30 7.713 -8.142 3.624 1.00 0.74 H new ATOM 0 HZ3 TRP A 30 4.142 -5.841 3.130 1.00 0.72 H new ATOM 0 HH2 TRP A 30 6.575 -6.099 2.877 1.00 0.72 H new ATOM 466 N GLY A 31 0.790 -11.765 7.404 1.00 0.62 N ATOM 467 CA GLY A 31 -0.452 -12.022 8.109 1.00 0.71 C ATOM 468 C GLY A 31 -1.175 -10.755 8.527 1.00 0.78 C ATOM 469 O GLY A 31 -1.696 -10.681 9.641 1.00 1.67 O ATOM 0 H GLY A 31 1.469 -11.207 7.922 1.00 0.62 H new ATOM 0 HA2 GLY A 31 -1.109 -12.614 7.471 1.00 0.71 H new ATOM 0 HA3 GLY A 31 -0.242 -12.622 8.995 1.00 0.71 H new ATOM 473 N ALA A 32 -1.199 -9.764 7.632 1.00 0.52 N ATOM 474 CA ALA A 32 -1.934 -8.510 7.845 1.00 0.41 C ATOM 475 C ALA A 32 -1.294 -7.655 8.932 1.00 0.42 C ATOM 476 O ALA A 32 -1.306 -8.000 10.111 1.00 0.57 O ATOM 477 CB ALA A 32 -3.402 -8.775 8.161 1.00 0.44 C ATOM 0 H ALA A 32 -0.710 -9.806 6.738 1.00 0.52 H new ATOM 0 HA ALA A 32 -1.883 -7.949 6.912 1.00 0.41 H new ATOM 0 HB1 ALA A 32 -3.918 -7.827 8.313 1.00 0.44 H new ATOM 0 HB2 ALA A 32 -3.862 -9.310 7.330 1.00 0.44 H new ATOM 0 HB3 ALA A 32 -3.476 -9.378 9.066 1.00 0.44 H new ATOM 483 N MET A 33 -0.747 -6.522 8.528 1.00 0.33 N ATOM 484 CA MET A 33 -0.046 -5.645 9.451 1.00 0.32 C ATOM 485 C MET A 33 -0.016 -4.225 8.915 1.00 0.27 C ATOM 486 O MET A 33 -0.060 -4.007 7.701 1.00 0.26 O ATOM 487 CB MET A 33 1.377 -6.158 9.692 1.00 0.39 C ATOM 488 CG MET A 33 2.193 -6.294 8.421 1.00 0.49 C ATOM 489 SD MET A 33 3.867 -6.896 8.706 1.00 0.56 S ATOM 490 CE MET A 33 3.546 -8.583 9.210 1.00 0.84 C ATOM 0 H MET A 33 -0.775 -6.187 7.565 1.00 0.33 H new ATOM 0 HA MET A 33 -0.580 -5.642 10.401 1.00 0.32 H new ATOM 0 HB2 MET A 33 1.890 -5.478 10.373 1.00 0.39 H new ATOM 0 HB3 MET A 33 1.326 -7.127 10.188 1.00 0.39 H new ATOM 0 HG2 MET A 33 1.681 -6.974 7.741 1.00 0.49 H new ATOM 0 HG3 MET A 33 2.243 -5.325 7.925 1.00 0.49 H new ATOM 0 HE1 MET A 33 4.474 -9.154 9.181 1.00 0.84 H new ATOM 0 HE2 MET A 33 3.147 -8.590 10.224 1.00 0.84 H new ATOM 0 HE3 MET A 33 2.821 -9.034 8.532 1.00 0.84 H new ATOM 500 N THR A 34 0.040 -3.268 9.821 1.00 0.28 N ATOM 501 CA THR A 34 0.085 -1.868 9.451 1.00 0.27 C ATOM 502 C THR A 34 1.528 -1.421 9.252 1.00 0.25 C ATOM 503 O THR A 34 2.292 -1.286 10.212 1.00 0.31 O ATOM 504 CB THR A 34 -0.604 -1.000 10.520 1.00 0.35 C ATOM 505 OG1 THR A 34 -1.922 -1.502 10.759 1.00 0.75 O ATOM 506 CG2 THR A 34 -0.693 0.451 10.078 1.00 0.46 C ATOM 0 H THR A 34 0.055 -3.438 10.827 1.00 0.28 H new ATOM 0 HA THR A 34 -0.453 -1.743 8.511 1.00 0.27 H new ATOM 0 HB THR A 34 -0.010 -1.045 11.433 1.00 0.35 H new ATOM 0 HG1 THR A 34 -2.363 -0.953 11.440 1.00 0.75 H new ATOM 0 HG21 THR A 34 -1.184 1.038 10.854 1.00 0.46 H new ATOM 0 HG22 THR A 34 0.310 0.842 9.908 1.00 0.46 H new ATOM 0 HG23 THR A 34 -1.269 0.515 9.155 1.00 0.46 H new ATOM 514 N MET A 35 1.898 -1.231 7.996 1.00 0.21 N ATOM 515 CA MET A 35 3.256 -0.835 7.636 1.00 0.24 C ATOM 516 C MET A 35 3.267 0.485 6.900 1.00 0.21 C ATOM 517 O MET A 35 2.250 0.917 6.376 1.00 0.29 O ATOM 518 CB MET A 35 3.904 -1.881 6.744 1.00 0.31 C ATOM 519 CG MET A 35 4.319 -3.135 7.472 1.00 1.05 C ATOM 520 SD MET A 35 4.838 -4.422 6.332 1.00 1.60 S ATOM 521 CE MET A 35 6.126 -3.540 5.453 1.00 1.45 C ATOM 0 H MET A 35 1.272 -1.345 7.199 1.00 0.21 H new ATOM 0 HA MET A 35 3.815 -0.738 8.567 1.00 0.24 H new ATOM 0 HB2 MET A 35 3.207 -2.148 5.949 1.00 0.31 H new ATOM 0 HB3 MET A 35 4.780 -1.444 6.266 1.00 0.31 H new ATOM 0 HG2 MET A 35 5.135 -2.905 8.157 1.00 1.05 H new ATOM 0 HG3 MET A 35 3.487 -3.497 8.076 1.00 1.05 H new ATOM 0 HE1 MET A 35 6.769 -4.254 4.938 1.00 1.45 H new ATOM 0 HE2 MET A 35 5.674 -2.867 4.724 1.00 1.45 H new ATOM 0 HE3 MET A 35 6.720 -2.962 6.161 1.00 1.45 H new ATOM 531 N GLU A 36 4.429 1.098 6.834 1.00 0.24 N ATOM 532 CA GLU A 36 4.588 2.361 6.125 1.00 0.26 C ATOM 533 C GLU A 36 5.180 2.118 4.739 1.00 0.25 C ATOM 534 O GLU A 36 6.143 1.366 4.591 1.00 0.34 O ATOM 535 CB GLU A 36 5.482 3.313 6.923 1.00 0.35 C ATOM 536 CG GLU A 36 5.594 4.699 6.309 1.00 0.46 C ATOM 537 CD GLU A 36 6.471 5.632 7.118 1.00 0.63 C ATOM 538 OE1 GLU A 36 6.019 6.105 8.184 1.00 0.89 O ATOM 539 OE2 GLU A 36 7.621 5.877 6.705 1.00 1.00 O ATOM 0 H GLU A 36 5.284 0.745 7.263 1.00 0.24 H new ATOM 0 HA GLU A 36 3.606 2.821 6.011 1.00 0.26 H new ATOM 0 HB2 GLU A 36 5.089 3.404 7.936 1.00 0.35 H new ATOM 0 HB3 GLU A 36 6.479 2.879 7.005 1.00 0.35 H new ATOM 0 HG2 GLU A 36 5.998 4.613 5.300 1.00 0.46 H new ATOM 0 HG3 GLU A 36 4.598 5.132 6.218 1.00 0.46 H new ATOM 546 N PHE A 37 4.594 2.740 3.724 1.00 0.21 N ATOM 547 CA PHE A 37 5.077 2.584 2.358 1.00 0.20 C ATOM 548 C PHE A 37 5.661 3.891 1.850 1.00 0.23 C ATOM 549 O PHE A 37 4.973 4.913 1.805 1.00 0.37 O ATOM 550 CB PHE A 37 3.955 2.107 1.430 1.00 0.24 C ATOM 551 CG PHE A 37 3.455 0.732 1.769 1.00 0.21 C ATOM 552 CD1 PHE A 37 4.039 -0.387 1.202 1.00 0.28 C ATOM 553 CD2 PHE A 37 2.406 0.559 2.657 1.00 0.26 C ATOM 554 CE1 PHE A 37 3.587 -1.654 1.513 1.00 0.31 C ATOM 555 CE2 PHE A 37 1.949 -0.707 2.972 1.00 0.25 C ATOM 556 CZ PHE A 37 2.541 -1.814 2.397 1.00 0.25 C ATOM 0 H PHE A 37 3.786 3.355 3.820 1.00 0.21 H new ATOM 0 HA PHE A 37 5.861 1.827 2.361 1.00 0.20 H new ATOM 0 HB2 PHE A 37 3.125 2.812 1.481 1.00 0.24 H new ATOM 0 HB3 PHE A 37 4.315 2.113 0.401 1.00 0.24 H new ATOM 0 HD1 PHE A 37 4.858 -0.268 0.508 1.00 0.28 H new ATOM 0 HD2 PHE A 37 1.940 1.423 3.108 1.00 0.26 H new ATOM 0 HE1 PHE A 37 4.052 -2.519 1.064 1.00 0.31 H new ATOM 0 HE2 PHE A 37 1.131 -0.830 3.666 1.00 0.25 H new ATOM 0 HZ PHE A 37 2.185 -2.804 2.639 1.00 0.25 H new ATOM 566 N ALA A 38 6.934 3.852 1.479 1.00 0.19 N ATOM 567 CA ALA A 38 7.630 5.041 1.006 1.00 0.21 C ATOM 568 C ALA A 38 7.219 5.371 -0.419 1.00 0.24 C ATOM 569 O ALA A 38 7.120 4.482 -1.259 1.00 0.34 O ATOM 570 CB ALA A 38 9.136 4.845 1.095 1.00 0.28 C ATOM 0 H ALA A 38 7.506 3.008 1.497 1.00 0.19 H new ATOM 0 HA ALA A 38 7.352 5.879 1.645 1.00 0.21 H new ATOM 0 HB1 ALA A 38 9.641 5.742 0.738 1.00 0.28 H new ATOM 0 HB2 ALA A 38 9.418 4.658 2.131 1.00 0.28 H new ATOM 0 HB3 ALA A 38 9.429 3.994 0.480 1.00 0.28 H new ATOM 576 N ALA A 39 6.982 6.644 -0.686 1.00 0.26 N ATOM 577 CA ALA A 39 6.529 7.075 -1.996 1.00 0.35 C ATOM 578 C ALA A 39 7.685 7.647 -2.793 1.00 0.42 C ATOM 579 O ALA A 39 8.664 8.130 -2.216 1.00 0.56 O ATOM 580 CB ALA A 39 5.430 8.122 -1.860 1.00 0.60 C ATOM 0 H ALA A 39 7.097 7.399 -0.010 1.00 0.26 H new ATOM 0 HA ALA A 39 6.130 6.208 -2.522 1.00 0.35 H new ATOM 0 HB1 ALA A 39 5.101 8.435 -2.851 1.00 0.60 H new ATOM 0 HB2 ALA A 39 4.587 7.696 -1.316 1.00 0.60 H new ATOM 0 HB3 ALA A 39 5.815 8.985 -1.316 1.00 0.60 H new ATOM 586 N PRO A 40 7.602 7.585 -4.127 1.00 0.60 N ATOM 587 CA PRO A 40 8.560 8.257 -4.996 1.00 0.90 C ATOM 588 C PRO A 40 8.498 9.768 -4.799 1.00 0.96 C ATOM 589 O PRO A 40 7.445 10.308 -4.450 1.00 0.80 O ATOM 590 CB PRO A 40 8.102 7.875 -6.412 1.00 1.10 C ATOM 591 CG PRO A 40 6.681 7.458 -6.258 1.00 1.00 C ATOM 592 CD PRO A 40 6.577 6.850 -4.890 1.00 0.71 C ATOM 0 HA PRO A 40 9.591 7.966 -4.793 1.00 0.90 H new ATOM 0 HB2 PRO A 40 8.194 8.718 -7.097 1.00 1.10 H new ATOM 0 HB3 PRO A 40 8.709 7.066 -6.818 1.00 1.10 H new ATOM 0 HG2 PRO A 40 6.010 8.311 -6.358 1.00 1.00 H new ATOM 0 HG3 PRO A 40 6.399 6.739 -7.027 1.00 1.00 H new ATOM 0 HD2 PRO A 40 5.583 6.982 -4.463 1.00 0.71 H new ATOM 0 HD3 PRO A 40 6.777 5.779 -4.907 1.00 0.71 H new ATOM 600 N PRO A 41 9.620 10.473 -5.021 1.00 1.32 N ATOM 601 CA PRO A 41 9.696 11.936 -4.860 1.00 1.56 C ATOM 602 C PRO A 41 8.688 12.674 -5.738 1.00 1.53 C ATOM 603 O PRO A 41 8.467 13.872 -5.576 1.00 1.74 O ATOM 604 CB PRO A 41 11.124 12.273 -5.292 1.00 1.94 C ATOM 605 CG PRO A 41 11.884 11.003 -5.134 1.00 2.05 C ATOM 606 CD PRO A 41 10.911 9.901 -5.430 1.00 1.62 C ATOM 0 HA PRO A 41 9.462 12.241 -3.840 1.00 1.56 H new ATOM 0 HB2 PRO A 41 11.152 12.624 -6.324 1.00 1.94 H new ATOM 0 HB3 PRO A 41 11.547 13.065 -4.674 1.00 1.94 H new ATOM 0 HG2 PRO A 41 12.733 10.968 -5.817 1.00 2.05 H new ATOM 0 HG3 PRO A 41 12.284 10.910 -4.124 1.00 2.05 H new ATOM 0 HD2 PRO A 41 10.916 9.633 -6.486 1.00 1.62 H new ATOM 0 HD3 PRO A 41 11.146 8.996 -4.870 1.00 1.62 H new ATOM 614 N ALA A 42 8.089 11.942 -6.669 1.00 1.33 N ATOM 615 CA ALA A 42 7.051 12.478 -7.537 1.00 1.29 C ATOM 616 C ALA A 42 5.800 12.843 -6.736 1.00 1.14 C ATOM 617 O ALA A 42 5.029 13.716 -7.140 1.00 1.25 O ATOM 618 CB ALA A 42 6.717 11.470 -8.621 1.00 1.28 C ATOM 0 H ALA A 42 8.310 10.961 -6.843 1.00 1.33 H new ATOM 0 HA ALA A 42 7.424 13.390 -8.003 1.00 1.29 H new ATOM 0 HB1 ALA A 42 5.939 11.876 -9.268 1.00 1.28 H new ATOM 0 HB2 ALA A 42 7.609 11.262 -9.212 1.00 1.28 H new ATOM 0 HB3 ALA A 42 6.362 10.547 -8.163 1.00 1.28 H new ATOM 624 N GLY A 43 5.603 12.164 -5.609 1.00 0.93 N ATOM 625 CA GLY A 43 4.516 12.501 -4.717 1.00 0.86 C ATOM 626 C GLY A 43 3.312 11.594 -4.868 1.00 0.66 C ATOM 627 O GLY A 43 3.244 10.776 -5.787 1.00 0.67 O ATOM 0 H GLY A 43 6.182 11.383 -5.300 1.00 0.93 H new ATOM 0 HA2 GLY A 43 4.872 12.452 -3.688 1.00 0.86 H new ATOM 0 HA3 GLY A 43 4.211 13.531 -4.900 1.00 0.86 H new ATOM 631 N LEU A 44 2.363 11.750 -3.958 1.00 0.62 N ATOM 632 CA LEU A 44 1.146 10.944 -3.955 1.00 0.50 C ATOM 633 C LEU A 44 -0.002 11.681 -4.641 1.00 0.54 C ATOM 634 O LEU A 44 -0.051 12.913 -4.645 1.00 0.61 O ATOM 635 CB LEU A 44 0.711 10.587 -2.522 1.00 0.59 C ATOM 636 CG LEU A 44 1.642 9.662 -1.723 1.00 0.63 C ATOM 637 CD1 LEU A 44 2.033 8.446 -2.549 1.00 0.97 C ATOM 638 CD2 LEU A 44 2.874 10.411 -1.224 1.00 0.87 C ATOM 0 H LEU A 44 2.411 12.434 -3.203 1.00 0.62 H new ATOM 0 HA LEU A 44 1.375 10.029 -4.501 1.00 0.50 H new ATOM 0 HB2 LEU A 44 0.593 11.515 -1.962 1.00 0.59 H new ATOM 0 HB3 LEU A 44 -0.272 10.118 -2.573 1.00 0.59 H new ATOM 0 HG LEU A 44 1.096 9.313 -0.847 1.00 0.63 H new ATOM 0 HD11 LEU A 44 2.692 7.805 -1.964 1.00 0.97 H new ATOM 0 HD12 LEU A 44 1.137 7.890 -2.824 1.00 0.97 H new ATOM 0 HD13 LEU A 44 2.550 8.770 -3.452 1.00 0.97 H new ATOM 0 HD21 LEU A 44 3.512 9.729 -0.663 1.00 0.87 H new ATOM 0 HD22 LEU A 44 3.428 10.808 -2.075 1.00 0.87 H new ATOM 0 HD23 LEU A 44 2.564 11.232 -0.578 1.00 0.87 H new ATOM 650 N PRO A 45 -0.924 10.921 -5.249 1.00 0.54 N ATOM 651 CA PRO A 45 -2.188 11.444 -5.776 1.00 0.61 C ATOM 652 C PRO A 45 -3.170 11.773 -4.664 1.00 0.56 C ATOM 653 O PRO A 45 -2.809 11.853 -3.491 1.00 0.51 O ATOM 654 CB PRO A 45 -2.741 10.294 -6.634 1.00 0.69 C ATOM 655 CG PRO A 45 -1.666 9.261 -6.687 1.00 0.64 C ATOM 656 CD PRO A 45 -0.800 9.482 -5.483 1.00 0.54 C ATOM 0 HA PRO A 45 -2.038 12.370 -6.332 1.00 0.61 H new ATOM 0 HB2 PRO A 45 -3.652 9.886 -6.197 1.00 0.69 H new ATOM 0 HB3 PRO A 45 -2.996 10.643 -7.635 1.00 0.69 H new ATOM 0 HG2 PRO A 45 -2.092 8.258 -6.679 1.00 0.64 H new ATOM 0 HG3 PRO A 45 -1.085 9.353 -7.605 1.00 0.64 H new ATOM 0 HD2 PRO A 45 -1.144 8.903 -4.626 1.00 0.54 H new ATOM 0 HD3 PRO A 45 0.234 9.191 -5.670 1.00 0.54 H new ATOM 664 N GLN A 46 -4.414 11.959 -5.047 1.00 0.62 N ATOM 665 CA GLN A 46 -5.472 12.263 -4.106 1.00 0.61 C ATOM 666 C GLN A 46 -6.424 11.077 -3.986 1.00 0.57 C ATOM 667 O GLN A 46 -6.549 10.279 -4.917 1.00 0.64 O ATOM 668 CB GLN A 46 -6.234 13.516 -4.549 1.00 0.79 C ATOM 669 CG GLN A 46 -7.051 13.346 -5.828 1.00 1.44 C ATOM 670 CD GLN A 46 -6.211 13.155 -7.078 1.00 1.70 C ATOM 671 OE1 GLN A 46 -5.809 14.122 -7.726 1.00 2.12 O ATOM 672 NE2 GLN A 46 -5.968 11.904 -7.446 1.00 1.82 N ATOM 0 H GLN A 46 -4.721 11.904 -6.018 1.00 0.62 H new ATOM 0 HA GLN A 46 -5.028 12.455 -3.129 1.00 0.61 H new ATOM 0 HB2 GLN A 46 -6.903 13.822 -3.744 1.00 0.79 H new ATOM 0 HB3 GLN A 46 -5.520 14.327 -4.695 1.00 0.79 H new ATOM 0 HG2 GLN A 46 -7.712 12.487 -5.713 1.00 1.44 H new ATOM 0 HG3 GLN A 46 -7.686 14.222 -5.960 1.00 1.44 H new ATOM 0 HE21 GLN A 46 -6.318 11.129 -6.882 1.00 1.82 H new ATOM 0 HE22 GLN A 46 -5.431 11.717 -8.293 1.00 1.82 H new ATOM 681 N GLY A 47 -7.089 10.969 -2.847 1.00 0.57 N ATOM 682 CA GLY A 47 -8.003 9.867 -2.624 1.00 0.60 C ATOM 683 C GLY A 47 -7.363 8.754 -1.820 1.00 0.55 C ATOM 684 O GLY A 47 -7.817 7.610 -1.853 1.00 0.63 O ATOM 0 H GLY A 47 -7.013 11.626 -2.070 1.00 0.57 H new ATOM 0 HA2 GLY A 47 -8.888 10.230 -2.101 1.00 0.60 H new ATOM 0 HA3 GLY A 47 -8.339 9.474 -3.584 1.00 0.60 H new ATOM 688 N LEU A 48 -6.298 9.097 -1.106 1.00 0.47 N ATOM 689 CA LEU A 48 -5.548 8.138 -0.318 1.00 0.49 C ATOM 690 C LEU A 48 -5.181 8.700 1.059 1.00 0.38 C ATOM 691 O LEU A 48 -4.047 8.561 1.516 1.00 0.47 O ATOM 692 CB LEU A 48 -4.292 7.738 -1.098 1.00 0.64 C ATOM 693 CG LEU A 48 -3.593 8.858 -1.887 1.00 0.64 C ATOM 694 CD1 LEU A 48 -3.046 9.951 -0.975 1.00 0.59 C ATOM 695 CD2 LEU A 48 -2.478 8.275 -2.732 1.00 1.06 C ATOM 0 H LEU A 48 -5.933 10.048 -1.060 1.00 0.47 H new ATOM 0 HA LEU A 48 -6.169 7.260 -0.142 1.00 0.49 H new ATOM 0 HB2 LEU A 48 -3.574 7.315 -0.396 1.00 0.64 H new ATOM 0 HB3 LEU A 48 -4.561 6.945 -1.796 1.00 0.64 H new ATOM 0 HG LEU A 48 -4.340 9.320 -2.533 1.00 0.64 H new ATOM 0 HD11 LEU A 48 -2.562 10.719 -1.578 1.00 0.59 H new ATOM 0 HD12 LEU A 48 -3.864 10.396 -0.409 1.00 0.59 H new ATOM 0 HD13 LEU A 48 -2.320 9.520 -0.285 1.00 0.59 H new ATOM 0 HD21 LEU A 48 -1.987 9.074 -3.288 1.00 1.06 H new ATOM 0 HD22 LEU A 48 -1.751 7.783 -2.086 1.00 1.06 H new ATOM 0 HD23 LEU A 48 -2.893 7.548 -3.431 1.00 1.06 H new ATOM 707 N LYS A 49 -6.153 9.289 1.736 1.00 0.32 N ATOM 708 CA LYS A 49 -5.903 9.916 3.029 1.00 0.34 C ATOM 709 C LYS A 49 -6.242 8.939 4.144 1.00 0.29 C ATOM 710 O LYS A 49 -6.829 7.888 3.887 1.00 0.27 O ATOM 711 CB LYS A 49 -6.740 11.190 3.190 1.00 0.48 C ATOM 712 CG LYS A 49 -8.225 10.926 3.399 1.00 1.15 C ATOM 713 CD LYS A 49 -8.991 12.204 3.696 1.00 1.58 C ATOM 714 CE LYS A 49 -9.014 13.141 2.500 1.00 2.11 C ATOM 715 NZ LYS A 49 -9.824 12.596 1.378 1.00 3.00 N ATOM 0 H LYS A 49 -7.120 9.348 1.416 1.00 0.32 H new ATOM 0 HA LYS A 49 -4.848 10.186 3.083 1.00 0.34 H new ATOM 0 HB2 LYS A 49 -6.359 11.760 4.038 1.00 0.48 H new ATOM 0 HB3 LYS A 49 -6.612 11.812 2.304 1.00 0.48 H new ATOM 0 HG2 LYS A 49 -8.639 10.453 2.508 1.00 1.15 H new ATOM 0 HG3 LYS A 49 -8.357 10.224 4.222 1.00 1.15 H new ATOM 0 HD2 LYS A 49 -10.013 11.956 3.983 1.00 1.58 H new ATOM 0 HD3 LYS A 49 -8.535 12.711 4.546 1.00 1.58 H new ATOM 0 HE2 LYS A 49 -9.419 14.106 2.804 1.00 2.11 H new ATOM 0 HE3 LYS A 49 -7.994 13.317 2.158 1.00 2.11 H new ATOM 0 HZ1 LYS A 49 -9.968 13.337 0.662 1.00 3.00 H new ATOM 0 HZ2 LYS A 49 -9.325 11.791 0.948 1.00 3.00 H new ATOM 0 HZ3 LYS A 49 -10.746 12.278 1.738 1.00 3.00 H new ATOM 729 N ALA A 50 -5.862 9.277 5.373 1.00 0.31 N ATOM 730 CA ALA A 50 -6.158 8.436 6.526 1.00 0.30 C ATOM 731 C ALA A 50 -7.640 8.080 6.568 1.00 0.29 C ATOM 732 O ALA A 50 -8.495 8.952 6.743 1.00 0.35 O ATOM 733 CB ALA A 50 -5.745 9.136 7.810 1.00 0.37 C ATOM 0 H ALA A 50 -5.348 10.129 5.595 1.00 0.31 H new ATOM 0 HA ALA A 50 -5.587 7.512 6.432 1.00 0.30 H new ATOM 0 HB1 ALA A 50 -5.972 8.496 8.663 1.00 0.37 H new ATOM 0 HB2 ALA A 50 -4.675 9.341 7.785 1.00 0.37 H new ATOM 0 HB3 ALA A 50 -6.292 10.074 7.905 1.00 0.37 H new ATOM 739 N GLY A 51 -7.935 6.801 6.390 1.00 0.27 N ATOM 740 CA GLY A 51 -9.308 6.355 6.348 1.00 0.30 C ATOM 741 C GLY A 51 -9.685 5.764 5.004 1.00 0.29 C ATOM 742 O GLY A 51 -10.615 4.955 4.915 1.00 0.38 O ATOM 0 H GLY A 51 -7.242 6.062 6.273 1.00 0.27 H new ATOM 0 HA2 GLY A 51 -9.469 5.610 7.127 1.00 0.30 H new ATOM 0 HA3 GLY A 51 -9.966 7.195 6.570 1.00 0.30 H new ATOM 746 N ASP A 52 -8.956 6.143 3.958 1.00 0.24 N ATOM 747 CA ASP A 52 -9.263 5.674 2.616 1.00 0.25 C ATOM 748 C ASP A 52 -8.854 4.232 2.443 1.00 0.24 C ATOM 749 O ASP A 52 -7.976 3.720 3.142 1.00 0.28 O ATOM 750 CB ASP A 52 -8.576 6.518 1.538 1.00 0.28 C ATOM 751 CG ASP A 52 -9.346 7.774 1.181 1.00 0.38 C ATOM 752 OD1 ASP A 52 -10.510 7.661 0.742 1.00 0.53 O ATOM 753 OD2 ASP A 52 -8.785 8.882 1.300 1.00 0.48 O ATOM 0 H ASP A 52 -8.154 6.770 4.016 1.00 0.24 H new ATOM 0 HA ASP A 52 -10.342 5.769 2.495 1.00 0.25 H new ATOM 0 HB2 ASP A 52 -7.580 6.796 1.883 1.00 0.28 H new ATOM 0 HB3 ASP A 52 -8.445 5.913 0.641 1.00 0.28 H new ATOM 758 N ARG A 53 -9.510 3.575 1.518 1.00 0.27 N ATOM 759 CA ARG A 53 -9.175 2.226 1.151 1.00 0.31 C ATOM 760 C ARG A 53 -8.589 2.240 -0.246 1.00 0.31 C ATOM 761 O ARG A 53 -9.250 2.630 -1.199 1.00 0.50 O ATOM 762 CB ARG A 53 -10.431 1.372 1.211 1.00 0.45 C ATOM 763 CG ARG A 53 -10.303 0.156 2.099 1.00 0.75 C ATOM 764 CD ARG A 53 -9.973 0.534 3.533 1.00 1.03 C ATOM 765 NE ARG A 53 -10.767 1.666 4.023 1.00 1.87 N ATOM 766 CZ ARG A 53 -11.795 1.557 4.864 1.00 2.33 C ATOM 767 NH1 ARG A 53 -12.237 0.362 5.237 1.00 2.43 N ATOM 768 NH2 ARG A 53 -12.386 2.652 5.322 1.00 3.26 N ATOM 0 H ARG A 53 -10.295 3.966 0.997 1.00 0.27 H new ATOM 0 HA ARG A 53 -8.440 1.804 1.837 1.00 0.31 H new ATOM 0 HB2 ARG A 53 -11.259 1.985 1.568 1.00 0.45 H new ATOM 0 HB3 ARG A 53 -10.687 1.048 0.202 1.00 0.45 H new ATOM 0 HG2 ARG A 53 -11.235 -0.409 2.078 1.00 0.75 H new ATOM 0 HG3 ARG A 53 -9.524 -0.499 1.708 1.00 0.75 H new ATOM 0 HD2 ARG A 53 -10.142 -0.328 4.178 1.00 1.03 H new ATOM 0 HD3 ARG A 53 -8.914 0.782 3.603 1.00 1.03 H new ATOM 0 HE ARG A 53 -10.515 2.600 3.698 1.00 1.87 H new ATOM 0 HH11 ARG A 53 -11.789 -0.482 4.880 1.00 2.43 H new ATOM 0 HH12 ARG A 53 -13.024 0.288 5.881 1.00 2.43 H new ATOM 0 HH21 ARG A 53 -12.053 3.571 5.030 1.00 3.26 H new ATOM 0 HH22 ARG A 53 -13.173 2.575 5.966 1.00 3.26 H new ATOM 782 N VAL A 54 -7.339 1.852 -0.366 1.00 0.19 N ATOM 783 CA VAL A 54 -6.650 1.941 -1.637 1.00 0.19 C ATOM 784 C VAL A 54 -6.091 0.590 -2.063 1.00 0.15 C ATOM 785 O VAL A 54 -5.784 -0.265 -1.226 1.00 0.19 O ATOM 786 CB VAL A 54 -5.513 2.984 -1.577 1.00 0.23 C ATOM 787 CG1 VAL A 54 -6.082 4.392 -1.489 1.00 0.30 C ATOM 788 CG2 VAL A 54 -4.607 2.706 -0.388 1.00 0.25 C ATOM 0 H VAL A 54 -6.779 1.473 0.397 1.00 0.19 H new ATOM 0 HA VAL A 54 -7.382 2.259 -2.379 1.00 0.19 H new ATOM 0 HB VAL A 54 -4.925 2.907 -2.492 1.00 0.23 H new ATOM 0 HG11 VAL A 54 -5.265 5.113 -1.448 1.00 0.30 H new ATOM 0 HG12 VAL A 54 -6.698 4.591 -2.366 1.00 0.30 H new ATOM 0 HG13 VAL A 54 -6.692 4.483 -0.590 1.00 0.30 H new ATOM 0 HG21 VAL A 54 -3.809 3.448 -0.357 1.00 0.25 H new ATOM 0 HG22 VAL A 54 -5.188 2.759 0.533 1.00 0.25 H new ATOM 0 HG23 VAL A 54 -4.173 1.711 -0.486 1.00 0.25 H new ATOM 798 N ALA A 55 -6.007 0.401 -3.369 1.00 0.14 N ATOM 799 CA ALA A 55 -5.394 -0.782 -3.946 1.00 0.13 C ATOM 800 C ALA A 55 -4.076 -0.380 -4.590 1.00 0.13 C ATOM 801 O ALA A 55 -4.054 0.464 -5.487 1.00 0.16 O ATOM 802 CB ALA A 55 -6.332 -1.423 -4.962 1.00 0.15 C ATOM 0 H ALA A 55 -6.362 1.064 -4.059 1.00 0.14 H new ATOM 0 HA ALA A 55 -5.202 -1.521 -3.168 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -5.859 -2.309 -5.386 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -7.261 -1.709 -4.469 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -6.548 -0.711 -5.758 1.00 0.15 H new ATOM 808 N PHE A 56 -2.978 -0.959 -4.134 1.00 0.16 N ATOM 809 CA PHE A 56 -1.668 -0.471 -4.530 1.00 0.16 C ATOM 810 C PHE A 56 -0.681 -1.594 -4.812 1.00 0.15 C ATOM 811 O PHE A 56 -0.958 -2.770 -4.570 1.00 0.17 O ATOM 812 CB PHE A 56 -1.104 0.459 -3.446 1.00 0.19 C ATOM 813 CG PHE A 56 -1.006 -0.162 -2.079 1.00 0.21 C ATOM 814 CD1 PHE A 56 -2.076 -0.112 -1.201 1.00 0.26 C ATOM 815 CD2 PHE A 56 0.158 -0.798 -1.677 1.00 0.27 C ATOM 816 CE1 PHE A 56 -1.985 -0.685 0.053 1.00 0.34 C ATOM 817 CE2 PHE A 56 0.254 -1.371 -0.424 1.00 0.33 C ATOM 818 CZ PHE A 56 -0.829 -1.302 0.448 1.00 0.36 C ATOM 0 H PHE A 56 -2.966 -1.756 -3.498 1.00 0.16 H new ATOM 0 HA PHE A 56 -1.802 0.079 -5.461 1.00 0.16 H new ATOM 0 HB2 PHE A 56 -0.112 0.792 -3.751 1.00 0.19 H new ATOM 0 HB3 PHE A 56 -1.733 1.347 -3.383 1.00 0.19 H new ATOM 0 HD1 PHE A 56 -2.990 0.380 -1.499 1.00 0.26 H new ATOM 0 HD2 PHE A 56 1.000 -0.846 -2.352 1.00 0.27 H new ATOM 0 HE1 PHE A 56 -2.830 -0.646 0.725 1.00 0.34 H new ATOM 0 HE2 PHE A 56 1.163 -1.869 -0.123 1.00 0.33 H new ATOM 0 HZ PHE A 56 -0.757 -1.735 1.435 1.00 0.36 H new ATOM 828 N SER A 57 0.467 -1.205 -5.339 1.00 0.23 N ATOM 829 CA SER A 57 1.566 -2.117 -5.581 1.00 0.27 C ATOM 830 C SER A 57 2.825 -1.579 -4.910 1.00 0.30 C ATOM 831 O SER A 57 3.006 -0.362 -4.804 1.00 0.51 O ATOM 832 CB SER A 57 1.787 -2.279 -7.085 1.00 0.37 C ATOM 833 OG SER A 57 1.960 -1.016 -7.713 1.00 1.08 O ATOM 0 H SER A 57 0.662 -0.242 -5.612 1.00 0.23 H new ATOM 0 HA SER A 57 1.330 -3.095 -5.161 1.00 0.27 H new ATOM 0 HB2 SER A 57 2.665 -2.901 -7.262 1.00 0.37 H new ATOM 0 HB3 SER A 57 0.936 -2.796 -7.528 1.00 0.37 H new ATOM 0 HG SER A 57 2.101 -1.145 -8.674 1.00 1.08 H new ATOM 839 N PHE A 58 3.685 -2.471 -4.451 1.00 0.21 N ATOM 840 CA PHE A 58 4.894 -2.064 -3.754 1.00 0.23 C ATOM 841 C PHE A 58 6.028 -3.044 -4.020 1.00 0.20 C ATOM 842 O PHE A 58 5.789 -4.210 -4.339 1.00 0.23 O ATOM 843 CB PHE A 58 4.635 -1.965 -2.245 1.00 0.29 C ATOM 844 CG PHE A 58 4.395 -3.293 -1.575 1.00 0.30 C ATOM 845 CD1 PHE A 58 3.162 -3.921 -1.674 1.00 0.33 C ATOM 846 CD2 PHE A 58 5.400 -3.912 -0.848 1.00 0.36 C ATOM 847 CE1 PHE A 58 2.937 -5.136 -1.058 1.00 0.37 C ATOM 848 CE2 PHE A 58 5.178 -5.127 -0.231 1.00 0.41 C ATOM 849 CZ PHE A 58 3.961 -5.743 -0.338 1.00 0.40 C ATOM 0 H PHE A 58 3.570 -3.480 -4.548 1.00 0.21 H new ATOM 0 HA PHE A 58 5.186 -1.083 -4.130 1.00 0.23 H new ATOM 0 HB2 PHE A 58 5.489 -1.480 -1.771 1.00 0.29 H new ATOM 0 HB3 PHE A 58 3.770 -1.323 -2.077 1.00 0.29 H new ATOM 0 HD1 PHE A 58 2.369 -3.454 -2.239 1.00 0.33 H new ATOM 0 HD2 PHE A 58 6.367 -3.439 -0.763 1.00 0.36 H new ATOM 0 HE1 PHE A 58 1.971 -5.613 -1.135 1.00 0.37 H new ATOM 0 HE2 PHE A 58 5.968 -5.593 0.339 1.00 0.41 H new ATOM 0 HZ PHE A 58 3.796 -6.699 0.136 1.00 0.40 H new ATOM 859 N ARG A 59 7.257 -2.573 -3.892 1.00 0.23 N ATOM 860 CA ARG A 59 8.416 -3.442 -4.028 1.00 0.29 C ATOM 861 C ARG A 59 9.002 -3.740 -2.662 1.00 0.38 C ATOM 862 O ARG A 59 8.753 -3.010 -1.699 1.00 0.53 O ATOM 863 CB ARG A 59 9.510 -2.805 -4.885 1.00 0.42 C ATOM 864 CG ARG A 59 9.042 -2.264 -6.220 1.00 0.59 C ATOM 865 CD ARG A 59 10.228 -1.839 -7.069 1.00 0.63 C ATOM 866 NE ARG A 59 11.261 -1.171 -6.275 1.00 1.59 N ATOM 867 CZ ARG A 59 12.063 -0.221 -6.747 1.00 2.06 C ATOM 868 NH1 ARG A 59 11.913 0.221 -7.989 1.00 1.94 N ATOM 869 NH2 ARG A 59 13.008 0.293 -5.969 1.00 3.07 N ATOM 0 H ARG A 59 7.479 -1.597 -3.695 1.00 0.23 H new ATOM 0 HA ARG A 59 8.074 -4.356 -4.513 1.00 0.29 H new ATOM 0 HB2 ARG A 59 9.966 -1.992 -4.320 1.00 0.42 H new ATOM 0 HB3 ARG A 59 10.289 -3.546 -5.063 1.00 0.42 H new ATOM 0 HG2 ARG A 59 8.466 -3.026 -6.745 1.00 0.59 H new ATOM 0 HG3 ARG A 59 8.378 -1.414 -6.062 1.00 0.59 H new ATOM 0 HD2 ARG A 59 10.656 -2.714 -7.558 1.00 0.63 H new ATOM 0 HD3 ARG A 59 9.887 -1.168 -7.858 1.00 0.63 H new ATOM 0 HE ARG A 59 11.372 -1.451 -5.301 1.00 1.59 H new ATOM 0 HH11 ARG A 59 11.181 -0.168 -8.584 1.00 1.94 H new ATOM 0 HH12 ARG A 59 12.529 0.950 -8.349 1.00 1.94 H new ATOM 0 HH21 ARG A 59 13.118 -0.041 -5.011 1.00 3.07 H new ATOM 0 HH22 ARG A 59 13.624 1.022 -6.329 1.00 3.07 H new ATOM 883 N LEU A 60 9.785 -4.802 -2.588 1.00 0.37 N ATOM 884 CA LEU A 60 10.519 -5.127 -1.379 1.00 0.46 C ATOM 885 C LEU A 60 11.998 -5.280 -1.676 1.00 0.59 C ATOM 886 O LEU A 60 12.403 -6.195 -2.393 1.00 0.71 O ATOM 887 CB LEU A 60 9.999 -6.411 -0.741 1.00 0.53 C ATOM 888 CG LEU A 60 8.774 -6.251 0.151 1.00 0.57 C ATOM 889 CD1 LEU A 60 8.326 -7.606 0.669 1.00 1.04 C ATOM 890 CD2 LEU A 60 9.086 -5.317 1.310 1.00 0.83 C ATOM 0 H LEU A 60 9.929 -5.457 -3.356 1.00 0.37 H new ATOM 0 HA LEU A 60 10.372 -4.304 -0.680 1.00 0.46 H new ATOM 0 HB2 LEU A 60 9.759 -7.119 -1.534 1.00 0.53 H new ATOM 0 HB3 LEU A 60 10.801 -6.854 -0.151 1.00 0.53 H new ATOM 0 HG LEU A 60 7.965 -5.817 -0.436 1.00 0.57 H new ATOM 0 HD11 LEU A 60 7.450 -7.481 1.305 1.00 1.04 H new ATOM 0 HD12 LEU A 60 8.074 -8.252 -0.172 1.00 1.04 H new ATOM 0 HD13 LEU A 60 9.132 -8.059 1.246 1.00 1.04 H new ATOM 0 HD21 LEU A 60 8.203 -5.211 1.940 1.00 0.83 H new ATOM 0 HD22 LEU A 60 9.905 -5.730 1.900 1.00 0.83 H new ATOM 0 HD23 LEU A 60 9.375 -4.340 0.922 1.00 0.83 H new ATOM 902 N ASP A 61 12.795 -4.384 -1.123 1.00 0.69 N ATOM 903 CA ASP A 61 14.241 -4.470 -1.263 1.00 0.92 C ATOM 904 C ASP A 61 14.765 -5.495 -0.268 1.00 1.02 C ATOM 905 O ASP A 61 14.060 -5.850 0.678 1.00 0.96 O ATOM 906 CB ASP A 61 14.908 -3.106 -1.033 1.00 1.08 C ATOM 907 CG ASP A 61 14.495 -2.062 -2.053 1.00 1.45 C ATOM 908 OD1 ASP A 61 14.728 -2.278 -3.260 1.00 1.87 O ATOM 909 OD2 ASP A 61 13.926 -1.025 -1.653 1.00 1.77 O ATOM 0 H ASP A 61 12.468 -3.589 -0.573 1.00 0.69 H new ATOM 0 HA ASP A 61 14.484 -4.779 -2.280 1.00 0.92 H new ATOM 0 HB2 ASP A 61 14.656 -2.749 -0.034 1.00 1.08 H new ATOM 0 HB3 ASP A 61 15.991 -3.228 -1.065 1.00 1.08 H new ATOM 914 N PRO A 62 16.012 -5.960 -0.434 1.00 1.24 N ATOM 915 CA PRO A 62 16.554 -7.088 0.340 1.00 1.37 C ATOM 916 C PRO A 62 16.748 -6.773 1.823 1.00 1.40 C ATOM 917 O PRO A 62 17.205 -7.612 2.593 1.00 1.57 O ATOM 918 CB PRO A 62 17.908 -7.372 -0.327 1.00 1.62 C ATOM 919 CG PRO A 62 17.876 -6.630 -1.621 1.00 1.62 C ATOM 920 CD PRO A 62 16.999 -5.440 -1.385 1.00 1.42 C ATOM 0 HA PRO A 62 15.867 -7.934 0.329 1.00 1.37 H new ATOM 0 HB2 PRO A 62 18.733 -7.034 0.300 1.00 1.62 H new ATOM 0 HB3 PRO A 62 18.049 -8.440 -0.490 1.00 1.62 H new ATOM 0 HG2 PRO A 62 18.878 -6.324 -1.922 1.00 1.62 H new ATOM 0 HG3 PRO A 62 17.480 -7.255 -2.421 1.00 1.62 H new ATOM 0 HD2 PRO A 62 17.557 -4.600 -0.972 1.00 1.42 H new ATOM 0 HD3 PRO A 62 16.531 -5.091 -2.306 1.00 1.42 H new ATOM 928 N HIS A 63 16.394 -5.562 2.219 1.00 1.30 N ATOM 929 CA HIS A 63 16.503 -5.151 3.610 1.00 1.38 C ATOM 930 C HIS A 63 15.134 -5.112 4.263 1.00 1.28 C ATOM 931 O HIS A 63 15.010 -4.933 5.474 1.00 1.42 O ATOM 932 CB HIS A 63 17.152 -3.776 3.715 1.00 1.49 C ATOM 933 CG HIS A 63 18.648 -3.804 3.652 1.00 1.71 C ATOM 934 ND1 HIS A 63 19.407 -2.704 3.321 1.00 2.10 N ATOM 935 CD2 HIS A 63 19.526 -4.805 3.896 1.00 1.99 C ATOM 936 CE1 HIS A 63 20.685 -3.028 3.362 1.00 2.43 C ATOM 937 NE2 HIS A 63 20.785 -4.295 3.709 1.00 2.36 N ATOM 0 H HIS A 63 16.027 -4.843 1.595 1.00 1.30 H new ATOM 0 HA HIS A 63 17.126 -5.881 4.127 1.00 1.38 H new ATOM 0 HB2 HIS A 63 16.776 -3.145 2.909 1.00 1.49 H new ATOM 0 HB3 HIS A 63 16.846 -3.312 4.653 1.00 1.49 H new ATOM 0 HD2 HIS A 63 19.281 -5.817 4.184 1.00 1.99 H new ATOM 0 HE1 HIS A 63 21.511 -2.366 3.147 1.00 2.43 H new ATOM 0 HE2 HIS A 63 21.657 -4.812 3.820 1.00 2.36 H new ATOM 946 N GLY A 64 14.113 -5.278 3.449 1.00 1.08 N ATOM 947 CA GLY A 64 12.752 -5.170 3.931 1.00 1.04 C ATOM 948 C GLY A 64 12.192 -3.787 3.688 1.00 0.92 C ATOM 949 O GLY A 64 11.377 -3.286 4.462 1.00 1.01 O ATOM 0 H GLY A 64 14.199 -5.487 2.454 1.00 1.08 H new ATOM 0 HA2 GLY A 64 12.127 -5.911 3.432 1.00 1.04 H new ATOM 0 HA3 GLY A 64 12.723 -5.395 4.997 1.00 1.04 H new ATOM 953 N MET A 65 12.649 -3.166 2.612 1.00 0.80 N ATOM 954 CA MET A 65 12.204 -1.828 2.253 1.00 0.75 C ATOM 955 C MET A 65 10.958 -1.911 1.399 1.00 0.57 C ATOM 956 O MET A 65 10.956 -2.560 0.356 1.00 0.53 O ATOM 957 CB MET A 65 13.303 -1.069 1.506 1.00 0.88 C ATOM 958 CG MET A 65 14.454 -0.631 2.394 1.00 1.22 C ATOM 959 SD MET A 65 13.993 0.686 3.535 1.00 1.93 S ATOM 960 CE MET A 65 13.564 1.994 2.390 1.00 2.74 C ATOM 0 H MET A 65 13.331 -3.569 1.969 1.00 0.80 H new ATOM 0 HA MET A 65 11.976 -1.284 3.170 1.00 0.75 H new ATOM 0 HB2 MET A 65 13.692 -1.702 0.708 1.00 0.88 H new ATOM 0 HB3 MET A 65 12.867 -0.190 1.031 1.00 0.88 H new ATOM 0 HG2 MET A 65 14.815 -1.488 2.962 1.00 1.22 H new ATOM 0 HG3 MET A 65 15.280 -0.292 1.769 1.00 1.22 H new ATOM 0 HE1 MET A 65 13.689 2.960 2.878 1.00 2.74 H new ATOM 0 HE2 MET A 65 14.215 1.942 1.517 1.00 2.74 H new ATOM 0 HE3 MET A 65 12.527 1.877 2.076 1.00 2.74 H new ATOM 970 N ALA A 66 9.909 -1.247 1.843 1.00 0.52 N ATOM 971 CA ALA A 66 8.626 -1.311 1.173 1.00 0.43 C ATOM 972 C ALA A 66 8.368 -0.009 0.442 1.00 0.36 C ATOM 973 O ALA A 66 8.111 1.026 1.060 1.00 0.42 O ATOM 974 CB ALA A 66 7.511 -1.603 2.168 1.00 0.54 C ATOM 0 H ALA A 66 9.921 -0.653 2.672 1.00 0.52 H new ATOM 0 HA ALA A 66 8.645 -2.125 0.448 1.00 0.43 H new ATOM 0 HB1 ALA A 66 6.557 -1.647 1.643 1.00 0.54 H new ATOM 0 HB2 ALA A 66 7.700 -2.559 2.656 1.00 0.54 H new ATOM 0 HB3 ALA A 66 7.477 -0.813 2.918 1.00 0.54 H new ATOM 980 N THR A 67 8.464 -0.053 -0.871 1.00 0.30 N ATOM 981 CA THR A 67 8.331 1.150 -1.663 1.00 0.30 C ATOM 982 C THR A 67 7.021 1.147 -2.438 1.00 0.25 C ATOM 983 O THR A 67 6.769 0.246 -3.239 1.00 0.26 O ATOM 984 CB THR A 67 9.509 1.292 -2.634 1.00 0.36 C ATOM 985 OG1 THR A 67 10.655 0.617 -2.095 1.00 0.71 O ATOM 986 CG2 THR A 67 9.848 2.755 -2.845 1.00 0.66 C ATOM 0 H THR A 67 8.633 -0.903 -1.408 1.00 0.30 H new ATOM 0 HA THR A 67 8.331 2.000 -0.981 1.00 0.30 H new ATOM 0 HB THR A 67 9.230 0.850 -3.591 1.00 0.36 H new ATOM 0 HG1 THR A 67 11.408 0.705 -2.715 1.00 0.71 H new ATOM 0 HG21 THR A 67 10.686 2.838 -3.537 1.00 0.66 H new ATOM 0 HG22 THR A 67 8.983 3.273 -3.259 1.00 0.66 H new ATOM 0 HG23 THR A 67 10.119 3.207 -1.891 1.00 0.66 H new ATOM 994 N LEU A 68 6.201 2.153 -2.185 1.00 0.24 N ATOM 995 CA LEU A 68 4.902 2.281 -2.822 1.00 0.23 C ATOM 996 C LEU A 68 5.091 2.701 -4.277 1.00 0.22 C ATOM 997 O LEU A 68 5.620 3.776 -4.556 1.00 0.34 O ATOM 998 CB LEU A 68 4.061 3.318 -2.068 1.00 0.27 C ATOM 999 CG LEU A 68 2.585 2.965 -1.866 1.00 0.56 C ATOM 1000 CD1 LEU A 68 1.882 4.066 -1.088 1.00 1.18 C ATOM 1001 CD2 LEU A 68 1.893 2.733 -3.195 1.00 1.09 C ATOM 0 H LEU A 68 6.418 2.905 -1.531 1.00 0.24 H new ATOM 0 HA LEU A 68 4.381 1.324 -2.796 1.00 0.23 H new ATOM 0 HB2 LEU A 68 4.513 3.481 -1.089 1.00 0.27 H new ATOM 0 HB3 LEU A 68 4.118 4.264 -2.607 1.00 0.27 H new ATOM 0 HG LEU A 68 2.533 2.040 -1.293 1.00 0.56 H new ATOM 0 HD11 LEU A 68 0.833 3.802 -0.951 1.00 1.18 H new ATOM 0 HD12 LEU A 68 2.357 4.183 -0.114 1.00 1.18 H new ATOM 0 HD13 LEU A 68 1.951 5.003 -1.640 1.00 1.18 H new ATOM 0 HD21 LEU A 68 0.846 2.484 -3.022 1.00 1.09 H new ATOM 0 HD22 LEU A 68 1.955 3.637 -3.800 1.00 1.09 H new ATOM 0 HD23 LEU A 68 2.379 1.911 -3.720 1.00 1.09 H new ATOM 1013 N VAL A 69 4.678 1.844 -5.195 1.00 0.21 N ATOM 1014 CA VAL A 69 4.858 2.106 -6.613 1.00 0.23 C ATOM 1015 C VAL A 69 3.677 2.894 -7.162 1.00 0.23 C ATOM 1016 O VAL A 69 3.812 4.056 -7.543 1.00 0.30 O ATOM 1017 CB VAL A 69 5.014 0.795 -7.410 1.00 0.29 C ATOM 1018 CG1 VAL A 69 5.374 1.083 -8.861 1.00 1.01 C ATOM 1019 CG2 VAL A 69 6.054 -0.107 -6.761 1.00 0.98 C ATOM 0 H VAL A 69 4.215 0.960 -4.984 1.00 0.21 H new ATOM 0 HA VAL A 69 5.770 2.692 -6.725 1.00 0.23 H new ATOM 0 HB VAL A 69 4.057 0.273 -7.399 1.00 0.29 H new ATOM 0 HG11 VAL A 69 5.479 0.143 -9.403 1.00 1.01 H new ATOM 0 HG12 VAL A 69 4.586 1.681 -9.320 1.00 1.01 H new ATOM 0 HG13 VAL A 69 6.315 1.632 -8.900 1.00 1.01 H new ATOM 0 HG21 VAL A 69 6.149 -1.027 -7.338 1.00 0.98 H new ATOM 0 HG22 VAL A 69 7.015 0.406 -6.735 1.00 0.98 H new ATOM 0 HG23 VAL A 69 5.743 -0.347 -5.744 1.00 0.98 H new ATOM 1029 N THR A 70 2.515 2.262 -7.179 1.00 0.19 N ATOM 1030 CA THR A 70 1.304 2.905 -7.654 1.00 0.21 C ATOM 1031 C THR A 70 0.141 2.559 -6.740 1.00 0.22 C ATOM 1032 O THR A 70 0.063 1.443 -6.226 1.00 0.32 O ATOM 1033 CB THR A 70 0.965 2.488 -9.102 1.00 0.28 C ATOM 1034 OG1 THR A 70 1.052 1.064 -9.241 1.00 0.42 O ATOM 1035 CG2 THR A 70 1.900 3.156 -10.098 1.00 0.37 C ATOM 0 H THR A 70 2.386 1.299 -6.867 1.00 0.19 H new ATOM 0 HA THR A 70 1.476 3.981 -7.644 1.00 0.21 H new ATOM 0 HB THR A 70 -0.054 2.812 -9.313 1.00 0.28 H new ATOM 0 HG1 THR A 70 1.368 0.672 -8.400 1.00 0.42 H new ATOM 0 HG21 THR A 70 1.638 2.844 -11.109 1.00 0.37 H new ATOM 0 HG22 THR A 70 1.805 4.239 -10.016 1.00 0.37 H new ATOM 0 HG23 THR A 70 2.928 2.865 -9.884 1.00 0.37 H new ATOM 1043 N VAL A 71 -0.747 3.516 -6.529 1.00 0.20 N ATOM 1044 CA VAL A 71 -1.903 3.310 -5.675 1.00 0.20 C ATOM 1045 C VAL A 71 -3.156 3.885 -6.334 1.00 0.20 C ATOM 1046 O VAL A 71 -3.158 5.020 -6.814 1.00 0.25 O ATOM 1047 CB VAL A 71 -1.694 3.939 -4.271 1.00 0.24 C ATOM 1048 CG1 VAL A 71 -1.431 5.427 -4.366 1.00 0.32 C ATOM 1049 CG2 VAL A 71 -2.889 3.675 -3.371 1.00 0.24 C ATOM 0 H VAL A 71 -0.688 4.448 -6.940 1.00 0.20 H new ATOM 0 HA VAL A 71 -2.032 2.236 -5.541 1.00 0.20 H new ATOM 0 HB VAL A 71 -0.817 3.465 -3.831 1.00 0.24 H new ATOM 0 HG11 VAL A 71 -1.289 5.836 -3.366 1.00 0.32 H new ATOM 0 HG12 VAL A 71 -0.533 5.601 -4.960 1.00 0.32 H new ATOM 0 HG13 VAL A 71 -2.281 5.917 -4.841 1.00 0.32 H new ATOM 0 HG21 VAL A 71 -2.716 4.127 -2.394 1.00 0.24 H new ATOM 0 HG22 VAL A 71 -3.784 4.109 -3.818 1.00 0.24 H new ATOM 0 HG23 VAL A 71 -3.026 2.600 -3.254 1.00 0.24 H new ATOM 1059 N ALA A 72 -4.204 3.083 -6.389 1.00 0.23 N ATOM 1060 CA ALA A 72 -5.462 3.511 -6.969 1.00 0.27 C ATOM 1061 C ALA A 72 -6.565 3.472 -5.921 1.00 0.26 C ATOM 1062 O ALA A 72 -6.620 2.544 -5.109 1.00 0.24 O ATOM 1063 CB ALA A 72 -5.823 2.632 -8.160 1.00 0.29 C ATOM 0 H ALA A 72 -4.207 2.126 -6.036 1.00 0.23 H new ATOM 0 HA ALA A 72 -5.355 4.537 -7.320 1.00 0.27 H new ATOM 0 HB1 ALA A 72 -6.770 2.966 -8.585 1.00 0.29 H new ATOM 0 HB2 ALA A 72 -5.041 2.704 -8.916 1.00 0.29 H new ATOM 0 HB3 ALA A 72 -5.917 1.597 -7.833 1.00 0.29 H new ATOM 1069 N PRO A 73 -7.443 4.486 -5.912 1.00 0.37 N ATOM 1070 CA PRO A 73 -8.559 4.551 -4.971 1.00 0.42 C ATOM 1071 C PRO A 73 -9.554 3.417 -5.173 1.00 0.40 C ATOM 1072 O PRO A 73 -10.298 3.387 -6.158 1.00 0.52 O ATOM 1073 CB PRO A 73 -9.225 5.895 -5.272 1.00 0.59 C ATOM 1074 CG PRO A 73 -8.781 6.250 -6.651 1.00 0.81 C ATOM 1075 CD PRO A 73 -7.413 5.652 -6.813 1.00 0.50 C ATOM 0 HA PRO A 73 -8.215 4.457 -3.941 1.00 0.42 H new ATOM 0 HB2 PRO A 73 -10.311 5.818 -5.215 1.00 0.59 H new ATOM 0 HB3 PRO A 73 -8.921 6.655 -4.552 1.00 0.59 H new ATOM 0 HG2 PRO A 73 -9.470 5.854 -7.397 1.00 0.81 H new ATOM 0 HG3 PRO A 73 -8.752 7.331 -6.785 1.00 0.81 H new ATOM 0 HD2 PRO A 73 -7.222 5.358 -7.845 1.00 0.50 H new ATOM 0 HD3 PRO A 73 -6.630 6.357 -6.533 1.00 0.50 H new ATOM 1083 N GLN A 74 -9.549 2.481 -4.247 1.00 0.39 N ATOM 1084 CA GLN A 74 -10.524 1.415 -4.247 1.00 0.42 C ATOM 1085 C GLN A 74 -11.609 1.754 -3.239 1.00 0.38 C ATOM 1086 O GLN A 74 -11.560 2.797 -2.589 1.00 0.49 O ATOM 1087 CB GLN A 74 -9.900 0.049 -3.935 1.00 0.59 C ATOM 1088 CG GLN A 74 -9.559 -0.161 -2.475 1.00 0.72 C ATOM 1089 CD GLN A 74 -9.522 -1.625 -2.097 1.00 0.55 C ATOM 1090 OE1 GLN A 74 -10.234 -2.448 -2.675 1.00 1.08 O ATOM 1091 NE2 GLN A 74 -8.698 -1.960 -1.124 1.00 0.47 N ATOM 0 H GLN A 74 -8.876 2.439 -3.482 1.00 0.39 H new ATOM 0 HA GLN A 74 -10.948 1.334 -5.248 1.00 0.42 H new ATOM 0 HB2 GLN A 74 -10.590 -0.733 -4.251 1.00 0.59 H new ATOM 0 HB3 GLN A 74 -8.993 -0.067 -4.528 1.00 0.59 H new ATOM 0 HG2 GLN A 74 -8.590 0.291 -2.262 1.00 0.72 H new ATOM 0 HG3 GLN A 74 -10.294 0.353 -1.855 1.00 0.72 H new ATOM 0 HE21 GLN A 74 -8.126 -1.247 -0.672 1.00 0.47 H new ATOM 0 HE22 GLN A 74 -8.633 -2.932 -0.823 1.00 0.47 H new ATOM 1100 N VAL A 75 -12.596 0.902 -3.130 1.00 0.41 N ATOM 1101 CA VAL A 75 -13.715 1.168 -2.258 1.00 0.54 C ATOM 1102 C VAL A 75 -14.114 -0.109 -1.539 1.00 0.60 C ATOM 1103 O VAL A 75 -14.844 -0.953 -2.070 1.00 0.78 O ATOM 1104 CB VAL A 75 -14.899 1.801 -3.024 1.00 0.73 C ATOM 1105 CG1 VAL A 75 -15.145 1.073 -4.335 1.00 1.32 C ATOM 1106 CG2 VAL A 75 -16.155 1.834 -2.164 1.00 1.64 C ATOM 0 H VAL A 75 -12.649 0.017 -3.634 1.00 0.41 H new ATOM 0 HA VAL A 75 -13.413 1.902 -1.511 1.00 0.54 H new ATOM 0 HB VAL A 75 -14.636 2.832 -3.259 1.00 0.73 H new ATOM 0 HG11 VAL A 75 -15.983 1.536 -4.857 1.00 1.32 H new ATOM 0 HG12 VAL A 75 -14.252 1.133 -4.957 1.00 1.32 H new ATOM 0 HG13 VAL A 75 -15.377 0.027 -4.133 1.00 1.32 H new ATOM 0 HG21 VAL A 75 -16.971 2.284 -2.729 1.00 1.64 H new ATOM 0 HG22 VAL A 75 -16.428 0.818 -1.880 1.00 1.64 H new ATOM 0 HG23 VAL A 75 -15.966 2.423 -1.267 1.00 1.64 H new ATOM 1116 N GLN A 76 -13.567 -0.252 -0.340 1.00 0.66 N ATOM 1117 CA GLN A 76 -13.740 -1.431 0.480 1.00 0.85 C ATOM 1118 C GLN A 76 -13.200 -2.672 -0.214 1.00 1.30 C ATOM 1119 O GLN A 76 -12.007 -2.964 -0.155 1.00 2.03 O ATOM 1120 CB GLN A 76 -15.207 -1.602 0.885 1.00 1.00 C ATOM 1121 CG GLN A 76 -15.431 -2.733 1.864 1.00 1.47 C ATOM 1122 CD GLN A 76 -14.647 -2.555 3.150 1.00 2.02 C ATOM 1123 OE1 GLN A 76 -14.394 -1.434 3.594 1.00 2.57 O ATOM 1124 NE2 GLN A 76 -14.250 -3.664 3.755 1.00 2.35 N ATOM 0 H GLN A 76 -12.982 0.463 0.093 1.00 0.66 H new ATOM 0 HA GLN A 76 -13.159 -1.296 1.392 1.00 0.85 H new ATOM 0 HB2 GLN A 76 -15.565 -0.672 1.327 1.00 1.00 H new ATOM 0 HB3 GLN A 76 -15.805 -1.781 -0.009 1.00 1.00 H new ATOM 0 HG2 GLN A 76 -16.494 -2.802 2.097 1.00 1.47 H new ATOM 0 HG3 GLN A 76 -15.146 -3.675 1.396 1.00 1.47 H new ATOM 0 HE21 GLN A 76 -14.480 -4.574 3.355 1.00 2.35 H new ATOM 0 HE22 GLN A 76 -13.714 -3.609 4.621 1.00 2.35 H new ATOM 1133 N THR A 77 -14.080 -3.394 -0.855 1.00 1.64 N ATOM 1134 CA THR A 77 -13.702 -4.564 -1.617 1.00 2.31 C ATOM 1135 C THR A 77 -13.967 -4.329 -3.096 1.00 2.48 C ATOM 1136 O THR A 77 -15.111 -4.370 -3.552 1.00 2.97 O ATOM 1137 CB THR A 77 -14.458 -5.808 -1.132 1.00 2.81 C ATOM 1138 OG1 THR A 77 -14.339 -5.905 0.294 1.00 2.97 O ATOM 1139 CG2 THR A 77 -13.902 -7.068 -1.778 1.00 3.72 C ATOM 0 H THR A 77 -15.080 -3.192 -0.866 1.00 1.64 H new ATOM 0 HA THR A 77 -12.637 -4.739 -1.468 1.00 2.31 H new ATOM 0 HB THR A 77 -15.506 -5.713 -1.414 1.00 2.81 H new ATOM 0 HG1 THR A 77 -14.822 -6.697 0.609 1.00 2.97 H new ATOM 0 HG21 THR A 77 -14.455 -7.936 -1.418 1.00 3.72 H new ATOM 0 HG22 THR A 77 -14.004 -6.997 -2.861 1.00 3.72 H new ATOM 0 HG23 THR A 77 -12.849 -7.175 -1.519 1.00 3.72 H new ATOM 1147 N ALA A 78 -12.898 -4.042 -3.824 1.00 2.40 N ATOM 1148 CA ALA A 78 -12.978 -3.778 -5.259 1.00 2.70 C ATOM 1149 C ALA A 78 -13.559 -4.965 -6.024 1.00 3.29 C ATOM 1150 O ALA A 78 -14.249 -4.787 -7.028 1.00 3.65 O ATOM 1151 CB ALA A 78 -11.605 -3.418 -5.807 1.00 2.50 C ATOM 0 H ALA A 78 -11.954 -3.985 -3.442 1.00 2.40 H new ATOM 0 HA ALA A 78 -13.653 -2.934 -5.400 1.00 2.70 H new ATOM 0 HB1 ALA A 78 -11.680 -3.224 -6.877 1.00 2.50 H new ATOM 0 HB2 ALA A 78 -11.234 -2.526 -5.302 1.00 2.50 H new ATOM 0 HB3 ALA A 78 -10.916 -4.245 -5.636 1.00 2.50 H new ATOM 1157 N GLY A 79 -13.281 -6.171 -5.545 1.00 3.82 N ATOM 1158 CA GLY A 79 -13.795 -7.360 -6.191 1.00 4.60 C ATOM 1159 C GLY A 79 -13.072 -8.611 -5.750 1.00 4.97 C ATOM 1160 O GLY A 79 -12.603 -8.696 -4.613 1.00 5.36 O ATOM 0 H GLY A 79 -12.708 -6.345 -4.719 1.00 3.82 H new ATOM 0 HA2 GLY A 79 -14.858 -7.460 -5.970 1.00 4.60 H new ATOM 0 HA3 GLY A 79 -13.703 -7.252 -7.272 1.00 4.60 H new ATOM 1164 N ALA A 80 -12.979 -9.583 -6.645 1.00 5.28 N ATOM 1165 CA ALA A 80 -12.323 -10.844 -6.338 1.00 6.03 C ATOM 1166 C ALA A 80 -10.838 -10.774 -6.670 1.00 6.50 C ATOM 1167 O ALA A 80 -10.443 -10.184 -7.678 1.00 6.57 O ATOM 1168 CB ALA A 80 -12.984 -11.981 -7.100 1.00 6.59 C ATOM 0 H ALA A 80 -13.351 -9.522 -7.593 1.00 5.28 H new ATOM 0 HA ALA A 80 -12.425 -11.034 -5.269 1.00 6.03 H new ATOM 0 HB1 ALA A 80 -12.483 -12.919 -6.861 1.00 6.59 H new ATOM 0 HB2 ALA A 80 -14.034 -12.048 -6.815 1.00 6.59 H new ATOM 0 HB3 ALA A 80 -12.910 -11.793 -8.171 1.00 6.59 H new ATOM 1174 N LYS A 81 -10.018 -11.375 -5.821 1.00 7.15 N ATOM 1175 CA LYS A 81 -8.578 -11.373 -6.028 1.00 7.96 C ATOM 1176 C LYS A 81 -8.151 -12.617 -6.802 1.00 8.81 C ATOM 1177 O LYS A 81 -8.771 -13.675 -6.673 1.00 9.15 O ATOM 1178 CB LYS A 81 -7.840 -11.324 -4.683 1.00 8.47 C ATOM 1179 CG LYS A 81 -8.009 -12.585 -3.845 1.00 8.98 C ATOM 1180 CD LYS A 81 -7.149 -12.550 -2.591 1.00 9.63 C ATOM 1181 CE LYS A 81 -7.188 -13.878 -1.846 1.00 10.22 C ATOM 1182 NZ LYS A 81 -6.664 -14.998 -2.674 1.00 10.72 N ATOM 0 H LYS A 81 -10.325 -11.870 -4.983 1.00 7.15 H new ATOM 0 HA LYS A 81 -8.319 -10.486 -6.606 1.00 7.96 H new ATOM 0 HB2 LYS A 81 -6.778 -11.160 -4.867 1.00 8.47 H new ATOM 0 HB3 LYS A 81 -8.200 -10.468 -4.112 1.00 8.47 H new ATOM 0 HG2 LYS A 81 -9.056 -12.697 -3.564 1.00 8.98 H new ATOM 0 HG3 LYS A 81 -7.744 -13.457 -4.443 1.00 8.98 H new ATOM 0 HD2 LYS A 81 -6.120 -12.314 -2.862 1.00 9.63 H new ATOM 0 HD3 LYS A 81 -7.496 -11.753 -1.933 1.00 9.63 H new ATOM 0 HE2 LYS A 81 -6.601 -13.798 -0.931 1.00 10.22 H new ATOM 0 HE3 LYS A 81 -8.213 -14.096 -1.548 1.00 10.22 H new ATOM 0 HZ1 LYS A 81 -6.406 -15.794 -2.057 1.00 10.72 H new ATOM 0 HZ2 LYS A 81 -7.396 -15.304 -3.347 1.00 10.72 H new ATOM 0 HZ3 LYS A 81 -5.824 -14.679 -3.198 1.00 10.72 H new ATOM 1196 N PRO A 82 -7.123 -12.493 -7.651 1.00 9.38 N ATOM 1197 CA PRO A 82 -6.506 -13.634 -8.326 1.00 10.43 C ATOM 1198 C PRO A 82 -5.640 -14.443 -7.363 1.00 11.34 C ATOM 1199 O PRO A 82 -6.092 -15.508 -6.900 1.00 11.77 O ATOM 1200 CB PRO A 82 -5.639 -12.995 -9.426 1.00 10.82 C ATOM 1201 CG PRO A 82 -6.004 -11.545 -9.437 1.00 10.08 C ATOM 1202 CD PRO A 82 -6.498 -11.230 -8.056 1.00 9.29 C ATOM 1203 OXT PRO A 82 -4.520 -13.986 -7.040 1.00 11.76 O ATOM 0 HA PRO A 82 -7.246 -14.330 -8.721 1.00 10.43 H new ATOM 0 HB2 PRO A 82 -4.578 -13.130 -9.216 1.00 10.82 H new ATOM 0 HB3 PRO A 82 -5.834 -13.455 -10.395 1.00 10.82 H new ATOM 0 HG2 PRO A 82 -5.143 -10.928 -9.693 1.00 10.08 H new ATOM 0 HG3 PRO A 82 -6.774 -11.342 -10.182 1.00 10.08 H new ATOM 0 HD2 PRO A 82 -5.685 -10.946 -7.388 1.00 9.29 H new ATOM 0 HD3 PRO A 82 -7.211 -10.406 -8.058 1.00 9.29 H new TER 1211 PRO A 82