USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=17 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 76 GLN : amide:sc= 0 X(o=-1.6,f=-1.7) USER MOD Set 1.2: A 77 THR OG1 : rot 180:sc= -1.56! USER MOD Set 2.1: A 57 SER OG : rot 180:sc= 0.431 USER MOD Set 2.2: A 70 THR OG1 : rot 4:sc= 0.396 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HE2:sc= -1.5 K(o=-1.5,f=-3!) USER MOD Single : A 11 GLN :FLIP amide:sc= -0.0958 F(o=-1.1,f=-0.096) USER MOD Single : A 12 SER OG : rot -10:sc= 0.883 USER MOD Single : A 17 SER OG : rot -160:sc= -2.04! USER MOD Single : A 22 HIS : +bothHN:sc= 1.21 K(o=1.2,f=-13!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN :FLIP amide:sc= 0 F(o=-0.93,f=0) USER MOD Single : A 33 MET CE :methyl 171:sc= 0 (180deg=-0.105) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl 163:sc= -0.339 (180deg=-1.34!) USER MOD Single : A 46 GLN :FLIP amide:sc= -0.976! C(o=-3.1!,f=-0.98!) USER MOD Single : A 49 LYS NZ :NH3+ 160:sc= 1.06 (180deg=0.292) USER MOD Single : A 63 HIS : no HD1:sc= -0.03 X(o=-0.03,f=0) USER MOD Single : A 65 MET CE :methyl -163:sc= -0.123 (180deg=-0.558) USER MOD Single : A 67 THR OG1 : rot 139:sc= 1.25 USER MOD Single : A 74 GLN : amide:sc= -1.94 X(o=-1.9,f=-1.6) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.687 -4.985 -8.266 1.00 1.67 N ATOM 2 CA GLY A 1 12.817 -5.091 -7.072 1.00 1.24 C ATOM 3 C GLY A 1 11.476 -5.699 -7.420 1.00 0.92 C ATOM 4 O GLY A 1 10.756 -5.155 -8.255 1.00 1.00 O ATOM 0 H1 GLY A 1 14.599 -4.565 -7.995 1.00 1.67 H new ATOM 0 H2 GLY A 1 13.847 -5.932 -8.664 1.00 1.67 H new ATOM 0 H3 GLY A 1 13.227 -4.383 -8.979 1.00 1.67 H new ATOM 0 HA2 GLY A 1 13.309 -5.700 -6.314 1.00 1.24 H new ATOM 0 HA3 GLY A 1 12.669 -4.102 -6.639 1.00 1.24 H new ATOM 10 N PRO A 2 11.114 -6.837 -6.805 1.00 0.70 N ATOM 11 CA PRO A 2 9.855 -7.533 -7.094 1.00 0.54 C ATOM 12 C PRO A 2 8.639 -6.700 -6.713 1.00 0.42 C ATOM 13 O PRO A 2 8.435 -6.363 -5.542 1.00 0.41 O ATOM 14 CB PRO A 2 9.934 -8.794 -6.231 1.00 0.73 C ATOM 15 CG PRO A 2 10.869 -8.430 -5.135 1.00 0.95 C ATOM 16 CD PRO A 2 11.892 -7.532 -5.766 1.00 0.85 C ATOM 0 HA PRO A 2 9.738 -7.741 -8.158 1.00 0.54 H new ATOM 0 HB2 PRO A 2 8.954 -9.072 -5.842 1.00 0.73 H new ATOM 0 HB3 PRO A 2 10.303 -9.645 -6.803 1.00 0.73 H new ATOM 0 HG2 PRO A 2 10.346 -7.922 -4.325 1.00 0.95 H new ATOM 0 HG3 PRO A 2 11.336 -9.317 -4.706 1.00 0.95 H new ATOM 0 HD2 PRO A 2 12.319 -6.835 -5.045 1.00 0.85 H new ATOM 0 HD3 PRO A 2 12.721 -8.098 -6.191 1.00 0.85 H new ATOM 24 N GLU A 3 7.845 -6.375 -7.712 1.00 0.42 N ATOM 25 CA GLU A 3 6.659 -5.555 -7.534 1.00 0.34 C ATOM 26 C GLU A 3 5.455 -6.436 -7.222 1.00 0.32 C ATOM 27 O GLU A 3 5.037 -7.245 -8.047 1.00 0.45 O ATOM 28 CB GLU A 3 6.405 -4.736 -8.804 1.00 0.40 C ATOM 29 CG GLU A 3 5.219 -3.793 -8.717 1.00 0.46 C ATOM 30 CD GLU A 3 4.955 -3.083 -10.030 1.00 0.75 C ATOM 31 OE1 GLU A 3 5.627 -2.068 -10.307 1.00 1.13 O ATOM 32 OE2 GLU A 3 4.082 -3.545 -10.798 1.00 1.02 O ATOM 0 H GLU A 3 8.002 -6.672 -8.675 1.00 0.42 H new ATOM 0 HA GLU A 3 6.815 -4.874 -6.698 1.00 0.34 H new ATOM 0 HB2 GLU A 3 7.299 -4.155 -9.032 1.00 0.40 H new ATOM 0 HB3 GLU A 3 6.249 -5.421 -9.638 1.00 0.40 H new ATOM 0 HG2 GLU A 3 4.331 -4.354 -8.424 1.00 0.46 H new ATOM 0 HG3 GLU A 3 5.401 -3.054 -7.936 1.00 0.46 H new ATOM 39 N HIS A 4 4.915 -6.290 -6.022 1.00 0.26 N ATOM 40 CA HIS A 4 3.758 -7.061 -5.601 1.00 0.28 C ATOM 41 C HIS A 4 2.604 -6.118 -5.301 1.00 0.27 C ATOM 42 O HIS A 4 2.820 -5.001 -4.831 1.00 0.36 O ATOM 43 CB HIS A 4 4.073 -7.890 -4.350 1.00 0.33 C ATOM 44 CG HIS A 4 5.287 -8.763 -4.469 1.00 0.40 C ATOM 45 ND1 HIS A 4 5.269 -10.014 -5.040 1.00 0.49 N ATOM 46 CD2 HIS A 4 6.559 -8.564 -4.051 1.00 0.46 C ATOM 47 CE1 HIS A 4 6.472 -10.546 -4.968 1.00 0.55 C ATOM 48 NE2 HIS A 4 7.277 -9.690 -4.368 1.00 0.54 N ATOM 0 H HIS A 4 5.264 -5.639 -5.318 1.00 0.26 H new ATOM 0 HA HIS A 4 3.487 -7.742 -6.408 1.00 0.28 H new ATOM 0 HB2 HIS A 4 4.210 -7.213 -3.507 1.00 0.33 H new ATOM 0 HB3 HIS A 4 3.212 -8.517 -4.119 1.00 0.33 H new ATOM 0 HD1 HIS A 4 4.451 -10.461 -5.455 1.00 0.49 H new ATOM 0 HD2 HIS A 4 6.939 -7.681 -3.558 1.00 0.46 H new ATOM 0 HE1 HIS A 4 6.753 -11.521 -5.339 1.00 0.55 H new ATOM 57 N ARG A 5 1.390 -6.557 -5.581 1.00 0.30 N ATOM 58 CA ARG A 5 0.213 -5.761 -5.278 1.00 0.33 C ATOM 59 C ARG A 5 -0.291 -6.050 -3.874 1.00 0.23 C ATOM 60 O ARG A 5 -0.108 -7.152 -3.349 1.00 0.32 O ATOM 61 CB ARG A 5 -0.900 -6.022 -6.290 1.00 0.49 C ATOM 62 CG ARG A 5 -0.954 -4.991 -7.401 1.00 0.85 C ATOM 63 CD ARG A 5 -2.147 -5.224 -8.308 1.00 0.80 C ATOM 64 NE ARG A 5 -2.422 -4.073 -9.164 1.00 1.37 N ATOM 65 CZ ARG A 5 -3.522 -3.944 -9.901 1.00 1.81 C ATOM 66 NH1 ARG A 5 -4.411 -4.930 -9.944 1.00 2.17 N ATOM 67 NH2 ARG A 5 -3.717 -2.838 -10.611 1.00 2.51 N ATOM 0 H ARG A 5 1.193 -7.458 -6.017 1.00 0.30 H new ATOM 0 HA ARG A 5 0.502 -4.712 -5.339 1.00 0.33 H new ATOM 0 HB2 ARG A 5 -0.759 -7.010 -6.727 1.00 0.49 H new ATOM 0 HB3 ARG A 5 -1.858 -6.037 -5.770 1.00 0.49 H new ATOM 0 HG2 ARG A 5 -1.011 -3.991 -6.970 1.00 0.85 H new ATOM 0 HG3 ARG A 5 -0.035 -5.034 -7.986 1.00 0.85 H new ATOM 0 HD2 ARG A 5 -1.963 -6.101 -8.929 1.00 0.80 H new ATOM 0 HD3 ARG A 5 -3.026 -5.442 -7.701 1.00 0.80 H new ATOM 0 HE ARG A 5 -1.730 -3.324 -9.199 1.00 1.37 H new ATOM 0 HH11 ARG A 5 -4.250 -5.785 -9.412 1.00 2.17 H new ATOM 0 HH12 ARG A 5 -5.255 -4.832 -10.509 1.00 2.17 H new ATOM 0 HH21 ARG A 5 -3.024 -2.090 -10.590 1.00 2.51 H new ATOM 0 HH22 ARG A 5 -4.560 -2.737 -11.177 1.00 2.51 H new ATOM 81 N ALA A 6 -0.918 -5.056 -3.270 1.00 0.18 N ATOM 82 CA ALA A 6 -1.468 -5.195 -1.940 1.00 0.24 C ATOM 83 C ALA A 6 -2.656 -4.266 -1.762 1.00 0.21 C ATOM 84 O ALA A 6 -2.723 -3.205 -2.377 1.00 0.23 O ATOM 85 CB ALA A 6 -0.404 -4.897 -0.899 1.00 0.41 C ATOM 0 H ALA A 6 -1.058 -4.136 -3.688 1.00 0.18 H new ATOM 0 HA ALA A 6 -1.808 -6.222 -1.807 1.00 0.24 H new ATOM 0 HB1 ALA A 6 -0.830 -5.005 0.098 1.00 0.41 H new ATOM 0 HB2 ALA A 6 0.425 -5.594 -1.017 1.00 0.41 H new ATOM 0 HB3 ALA A 6 -0.042 -3.877 -1.030 1.00 0.41 H new ATOM 91 N VAL A 7 -3.598 -4.674 -0.937 1.00 0.19 N ATOM 92 CA VAL A 7 -4.746 -3.840 -0.626 1.00 0.16 C ATOM 93 C VAL A 7 -4.789 -3.545 0.864 1.00 0.16 C ATOM 94 O VAL A 7 -4.338 -4.354 1.677 1.00 0.20 O ATOM 95 CB VAL A 7 -6.077 -4.488 -1.065 1.00 0.19 C ATOM 96 CG1 VAL A 7 -6.157 -4.562 -2.580 1.00 0.20 C ATOM 97 CG2 VAL A 7 -6.238 -5.872 -0.451 1.00 0.24 C ATOM 0 H VAL A 7 -3.593 -5.580 -0.468 1.00 0.19 H new ATOM 0 HA VAL A 7 -4.630 -2.912 -1.186 1.00 0.16 H new ATOM 0 HB VAL A 7 -6.894 -3.863 -0.705 1.00 0.19 H new ATOM 0 HG11 VAL A 7 -7.101 -5.021 -2.872 1.00 0.20 H new ATOM 0 HG12 VAL A 7 -6.098 -3.557 -2.997 1.00 0.20 H new ATOM 0 HG13 VAL A 7 -5.329 -5.161 -2.959 1.00 0.20 H new ATOM 0 HG21 VAL A 7 -7.183 -6.306 -0.776 1.00 0.24 H new ATOM 0 HG22 VAL A 7 -5.415 -6.511 -0.773 1.00 0.24 H new ATOM 0 HG23 VAL A 7 -6.231 -5.791 0.636 1.00 0.24 H new ATOM 107 N GLY A 8 -5.302 -2.380 1.215 1.00 0.19 N ATOM 108 CA GLY A 8 -5.424 -2.024 2.607 1.00 0.23 C ATOM 109 C GLY A 8 -6.152 -0.716 2.800 1.00 0.20 C ATOM 110 O GLY A 8 -6.776 -0.196 1.869 1.00 0.28 O ATOM 0 H GLY A 8 -5.636 -1.674 0.559 1.00 0.19 H new ATOM 0 HA2 GLY A 8 -5.955 -2.815 3.137 1.00 0.23 H new ATOM 0 HA3 GLY A 8 -4.431 -1.954 3.051 1.00 0.23 H new ATOM 114 N ARG A 9 -6.067 -0.180 4.001 1.00 0.19 N ATOM 115 CA ARG A 9 -6.732 1.060 4.340 1.00 0.19 C ATOM 116 C ARG A 9 -5.702 2.041 4.864 1.00 0.19 C ATOM 117 O ARG A 9 -4.846 1.676 5.672 1.00 0.24 O ATOM 118 CB ARG A 9 -7.820 0.804 5.385 1.00 0.25 C ATOM 119 CG ARG A 9 -8.751 1.982 5.613 1.00 0.49 C ATOM 120 CD ARG A 9 -9.857 1.627 6.591 1.00 0.63 C ATOM 121 NE ARG A 9 -10.874 2.673 6.680 1.00 1.52 N ATOM 122 CZ ARG A 9 -12.023 2.535 7.340 1.00 2.08 C ATOM 123 NH1 ARG A 9 -12.305 1.399 7.958 1.00 2.10 N ATOM 124 NH2 ARG A 9 -12.893 3.533 7.392 1.00 3.19 N ATOM 0 H ARG A 9 -5.535 -0.592 4.768 1.00 0.19 H new ATOM 0 HA ARG A 9 -7.209 1.480 3.455 1.00 0.19 H new ATOM 0 HB2 ARG A 9 -8.411 -0.058 5.075 1.00 0.25 H new ATOM 0 HB3 ARG A 9 -7.346 0.541 6.331 1.00 0.25 H new ATOM 0 HG2 ARG A 9 -8.182 2.830 5.995 1.00 0.49 H new ATOM 0 HG3 ARG A 9 -9.187 2.293 4.664 1.00 0.49 H new ATOM 0 HD2 ARG A 9 -10.326 0.693 6.283 1.00 0.63 H new ATOM 0 HD3 ARG A 9 -9.426 1.457 7.578 1.00 0.63 H new ATOM 0 HE ARG A 9 -10.694 3.560 6.210 1.00 1.52 H new ATOM 0 HH11 ARG A 9 -11.641 0.625 7.930 1.00 2.10 H new ATOM 0 HH12 ARG A 9 -13.186 1.298 8.462 1.00 2.10 H new ATOM 0 HH21 ARG A 9 -12.685 4.415 6.924 1.00 3.19 H new ATOM 0 HH22 ARG A 9 -13.770 3.419 7.900 1.00 3.19 H new ATOM 138 N ILE A 10 -5.776 3.275 4.401 1.00 0.17 N ATOM 139 CA ILE A 10 -4.757 4.258 4.727 1.00 0.18 C ATOM 140 C ILE A 10 -4.788 4.602 6.205 1.00 0.19 C ATOM 141 O ILE A 10 -5.844 4.911 6.759 1.00 0.22 O ATOM 142 CB ILE A 10 -4.915 5.547 3.903 1.00 0.19 C ATOM 143 CG1 ILE A 10 -4.910 5.227 2.410 1.00 0.20 C ATOM 144 CG2 ILE A 10 -3.801 6.527 4.241 1.00 0.21 C ATOM 145 CD1 ILE A 10 -3.633 4.572 1.943 1.00 0.23 C ATOM 0 H ILE A 10 -6.526 3.620 3.802 1.00 0.17 H new ATOM 0 HA ILE A 10 -3.797 3.806 4.478 1.00 0.18 H new ATOM 0 HB ILE A 10 -5.871 6.007 4.154 1.00 0.19 H new ATOM 0 HG12 ILE A 10 -5.750 4.571 2.184 1.00 0.20 H new ATOM 0 HG13 ILE A 10 -5.064 6.148 1.848 1.00 0.20 H new ATOM 0 HG21 ILE A 10 -3.924 7.435 3.651 1.00 0.21 H new ATOM 0 HG22 ILE A 10 -3.844 6.775 5.302 1.00 0.21 H new ATOM 0 HG23 ILE A 10 -2.836 6.074 4.013 1.00 0.21 H new ATOM 0 HD11 ILE A 10 -3.697 4.372 0.873 1.00 0.23 H new ATOM 0 HD12 ILE A 10 -2.791 5.236 2.138 1.00 0.23 H new ATOM 0 HD13 ILE A 10 -3.488 3.634 2.479 1.00 0.23 H new ATOM 157 N GLN A 11 -3.625 4.539 6.830 1.00 0.21 N ATOM 158 CA GLN A 11 -3.494 4.817 8.246 1.00 0.26 C ATOM 159 C GLN A 11 -3.214 6.301 8.454 1.00 0.26 C ATOM 160 O GLN A 11 -3.927 6.978 9.189 1.00 0.32 O ATOM 161 CB GLN A 11 -2.365 3.959 8.826 1.00 0.34 C ATOM 162 CG GLN A 11 -2.253 4.005 10.338 1.00 0.62 C ATOM 163 CD GLN A 11 -3.473 3.447 11.045 1.00 0.60 C ATOM 164 OE1 GLN A 11 -4.148 2.497 10.418 1.00 1.13 O flip ATOM 165 NE2 GLN A 11 -3.799 3.860 12.155 1.00 0.52 N flip ATOM 0 H GLN A 11 -2.748 4.294 6.370 1.00 0.21 H new ATOM 0 HA GLN A 11 -4.421 4.569 8.762 1.00 0.26 H new ATOM 0 HB2 GLN A 11 -2.516 2.925 8.517 1.00 0.34 H new ATOM 0 HB3 GLN A 11 -1.419 4.286 8.394 1.00 0.34 H new ATOM 0 HG2 GLN A 11 -1.372 3.442 10.648 1.00 0.62 H new ATOM 0 HG3 GLN A 11 -2.099 5.037 10.653 1.00 0.62 H new ATOM 0 HE21 GLN A 11 -3.253 4.594 12.607 1.00 0.52 H new ATOM 0 HE22 GLN A 11 -4.615 3.469 12.625 1.00 0.52 H new ATOM 174 N SER A 12 -2.176 6.801 7.792 1.00 0.24 N ATOM 175 CA SER A 12 -1.821 8.219 7.841 1.00 0.26 C ATOM 176 C SER A 12 -0.889 8.572 6.686 1.00 0.24 C ATOM 177 O SER A 12 -0.085 7.743 6.257 1.00 0.31 O ATOM 178 CB SER A 12 -1.142 8.569 9.170 1.00 0.33 C ATOM 179 OG SER A 12 -2.017 8.378 10.272 1.00 0.75 O ATOM 0 H SER A 12 -1.557 6.239 7.208 1.00 0.24 H new ATOM 0 HA SER A 12 -2.741 8.797 7.754 1.00 0.26 H new ATOM 0 HB2 SER A 12 -0.254 7.951 9.299 1.00 0.33 H new ATOM 0 HB3 SER A 12 -0.808 9.606 9.146 1.00 0.33 H new ATOM 0 HG SER A 12 -2.925 8.212 9.944 1.00 0.75 H new ATOM 185 N ILE A 13 -1.003 9.798 6.188 1.00 0.28 N ATOM 186 CA ILE A 13 -0.152 10.271 5.106 1.00 0.30 C ATOM 187 C ILE A 13 1.041 11.032 5.665 1.00 0.36 C ATOM 188 O ILE A 13 0.921 11.752 6.659 1.00 0.44 O ATOM 189 CB ILE A 13 -0.931 11.195 4.140 1.00 0.41 C ATOM 190 CG1 ILE A 13 -2.119 10.454 3.539 1.00 0.47 C ATOM 191 CG2 ILE A 13 -0.031 11.714 3.029 1.00 0.49 C ATOM 192 CD1 ILE A 13 -3.013 11.339 2.697 1.00 0.77 C ATOM 0 H ILE A 13 -1.681 10.485 6.519 1.00 0.28 H new ATOM 0 HA ILE A 13 0.192 9.396 4.555 1.00 0.30 H new ATOM 0 HB ILE A 13 -1.293 12.047 4.715 1.00 0.41 H new ATOM 0 HG12 ILE A 13 -1.752 9.631 2.925 1.00 0.47 H new ATOM 0 HG13 ILE A 13 -2.709 10.014 4.343 1.00 0.47 H new ATOM 0 HG21 ILE A 13 -0.607 12.360 2.366 1.00 0.49 H new ATOM 0 HG22 ILE A 13 0.793 12.281 3.463 1.00 0.49 H new ATOM 0 HG23 ILE A 13 0.367 10.873 2.460 1.00 0.49 H new ATOM 0 HD11 ILE A 13 -3.839 10.749 2.299 1.00 0.77 H new ATOM 0 HD12 ILE A 13 -3.408 12.148 3.312 1.00 0.77 H new ATOM 0 HD13 ILE A 13 -2.437 11.759 1.872 1.00 0.77 H new ATOM 204 N GLY A 14 2.188 10.850 5.040 1.00 0.44 N ATOM 205 CA GLY A 14 3.365 11.600 5.412 1.00 0.60 C ATOM 206 C GLY A 14 3.740 12.608 4.349 1.00 0.77 C ATOM 207 O GLY A 14 2.868 13.209 3.721 1.00 1.06 O ATOM 0 H GLY A 14 2.327 10.190 4.275 1.00 0.44 H new ATOM 0 HA2 GLY A 14 3.186 12.115 6.356 1.00 0.60 H new ATOM 0 HA3 GLY A 14 4.197 10.915 5.575 1.00 0.60 H new ATOM 211 N GLU A 15 5.032 12.788 4.134 1.00 0.88 N ATOM 212 CA GLU A 15 5.514 13.734 3.138 1.00 1.05 C ATOM 213 C GLU A 15 6.404 13.037 2.120 1.00 0.84 C ATOM 214 O GLU A 15 6.579 13.515 0.999 1.00 1.00 O ATOM 215 CB GLU A 15 6.273 14.880 3.808 1.00 1.34 C ATOM 216 CG GLU A 15 5.440 15.634 4.826 1.00 1.90 C ATOM 217 CD GLU A 15 6.077 16.932 5.268 1.00 2.12 C ATOM 218 OE1 GLU A 15 7.287 16.927 5.589 1.00 2.51 O ATOM 219 OE2 GLU A 15 5.380 17.968 5.290 1.00 2.50 O ATOM 0 H GLU A 15 5.768 12.291 4.636 1.00 0.88 H new ATOM 0 HA GLU A 15 4.650 14.147 2.616 1.00 1.05 H new ATOM 0 HB2 GLU A 15 7.161 14.481 4.299 1.00 1.34 H new ATOM 0 HB3 GLU A 15 6.617 15.576 3.043 1.00 1.34 H new ATOM 0 HG2 GLU A 15 4.459 15.844 4.400 1.00 1.90 H new ATOM 0 HG3 GLU A 15 5.280 14.999 5.698 1.00 1.90 H new ATOM 226 N ARG A 16 6.968 11.903 2.514 1.00 0.60 N ATOM 227 CA ARG A 16 7.823 11.127 1.623 1.00 0.53 C ATOM 228 C ARG A 16 7.488 9.647 1.723 1.00 0.38 C ATOM 229 O ARG A 16 8.025 8.826 0.986 1.00 0.41 O ATOM 230 CB ARG A 16 9.313 11.336 1.923 1.00 0.67 C ATOM 231 CG ARG A 16 9.631 12.358 3.013 1.00 0.91 C ATOM 232 CD ARG A 16 9.383 11.793 4.408 1.00 1.39 C ATOM 233 NE ARG A 16 9.902 10.431 4.551 1.00 2.20 N ATOM 234 CZ ARG A 16 9.884 9.732 5.686 1.00 2.95 C ATOM 235 NH1 ARG A 16 9.451 10.287 6.813 1.00 3.02 N ATOM 236 NH2 ARG A 16 10.308 8.475 5.688 1.00 3.93 N ATOM 0 H ARG A 16 6.850 11.500 3.443 1.00 0.60 H new ATOM 0 HA ARG A 16 7.632 11.481 0.610 1.00 0.53 H new ATOM 0 HB2 ARG A 16 9.745 10.378 2.212 1.00 0.67 H new ATOM 0 HB3 ARG A 16 9.810 11.646 1.004 1.00 0.67 H new ATOM 0 HG2 ARG A 16 10.672 12.670 2.927 1.00 0.91 H new ATOM 0 HG3 ARG A 16 9.019 13.248 2.867 1.00 0.91 H new ATOM 0 HD2 ARG A 16 9.853 12.439 5.149 1.00 1.39 H new ATOM 0 HD3 ARG A 16 8.313 11.796 4.615 1.00 1.39 H new ATOM 0 HE ARG A 16 10.305 9.987 3.726 1.00 2.20 H new ATOM 0 HH11 ARG A 16 9.129 11.255 6.814 1.00 3.02 H new ATOM 0 HH12 ARG A 16 9.440 9.745 7.677 1.00 3.02 H new ATOM 0 HH21 ARG A 16 10.645 8.049 4.825 1.00 3.93 H new ATOM 0 HH22 ARG A 16 10.297 7.934 6.553 1.00 3.93 H new ATOM 250 N SER A 17 6.634 9.311 2.671 1.00 0.33 N ATOM 251 CA SER A 17 6.097 7.968 2.808 1.00 0.37 C ATOM 252 C SER A 17 4.763 8.067 3.534 1.00 0.39 C ATOM 253 O SER A 17 4.355 9.163 3.912 1.00 0.54 O ATOM 254 CB SER A 17 7.062 7.063 3.587 1.00 0.47 C ATOM 255 OG SER A 17 8.377 7.138 3.066 1.00 0.94 O ATOM 0 H SER A 17 6.290 9.966 3.373 1.00 0.33 H new ATOM 0 HA SER A 17 5.962 7.525 1.821 1.00 0.37 H new ATOM 0 HB2 SER A 17 7.068 7.354 4.637 1.00 0.47 H new ATOM 0 HB3 SER A 17 6.711 6.032 3.544 1.00 0.47 H new ATOM 0 HG SER A 17 8.886 6.350 3.349 1.00 0.94 H new ATOM 261 N LEU A 18 4.080 6.953 3.714 1.00 0.35 N ATOM 262 CA LEU A 18 2.828 6.947 4.457 1.00 0.35 C ATOM 263 C LEU A 18 2.502 5.551 4.952 1.00 0.26 C ATOM 264 O LEU A 18 2.910 4.556 4.355 1.00 0.30 O ATOM 265 CB LEU A 18 1.686 7.524 3.611 1.00 0.46 C ATOM 266 CG LEU A 18 1.760 7.253 2.108 1.00 0.45 C ATOM 267 CD1 LEU A 18 1.134 5.912 1.759 1.00 1.03 C ATOM 268 CD2 LEU A 18 1.092 8.387 1.348 1.00 0.78 C ATOM 0 H LEU A 18 4.367 6.041 3.358 1.00 0.35 H new ATOM 0 HA LEU A 18 2.946 7.588 5.330 1.00 0.35 H new ATOM 0 HB2 LEU A 18 0.744 7.123 3.986 1.00 0.46 H new ATOM 0 HB3 LEU A 18 1.657 8.603 3.764 1.00 0.46 H new ATOM 0 HG LEU A 18 2.808 7.205 1.813 1.00 0.45 H new ATOM 0 HD11 LEU A 18 1.202 5.748 0.684 1.00 1.03 H new ATOM 0 HD12 LEU A 18 1.664 5.116 2.282 1.00 1.03 H new ATOM 0 HD13 LEU A 18 0.087 5.910 2.061 1.00 1.03 H new ATOM 0 HD21 LEU A 18 1.147 8.190 0.277 1.00 0.78 H new ATOM 0 HD22 LEU A 18 0.047 8.462 1.650 1.00 0.78 H new ATOM 0 HD23 LEU A 18 1.602 9.324 1.571 1.00 0.78 H new ATOM 280 N ILE A 19 1.777 5.487 6.053 1.00 0.20 N ATOM 281 CA ILE A 19 1.494 4.222 6.703 1.00 0.19 C ATOM 282 C ILE A 19 0.138 3.697 6.258 1.00 0.17 C ATOM 283 O ILE A 19 -0.845 4.441 6.223 1.00 0.19 O ATOM 284 CB ILE A 19 1.517 4.364 8.239 1.00 0.22 C ATOM 285 CG1 ILE A 19 2.718 5.208 8.674 1.00 0.28 C ATOM 286 CG2 ILE A 19 1.572 2.992 8.895 1.00 0.28 C ATOM 287 CD1 ILE A 19 2.736 5.530 10.151 1.00 0.56 C ATOM 0 H ILE A 19 1.372 6.300 6.517 1.00 0.20 H new ATOM 0 HA ILE A 19 2.272 3.516 6.412 1.00 0.19 H new ATOM 0 HB ILE A 19 0.603 4.866 8.557 1.00 0.22 H new ATOM 0 HG12 ILE A 19 3.635 4.678 8.416 1.00 0.28 H new ATOM 0 HG13 ILE A 19 2.719 6.140 8.109 1.00 0.28 H new ATOM 0 HG21 ILE A 19 1.588 3.107 9.979 1.00 0.28 H new ATOM 0 HG22 ILE A 19 0.695 2.414 8.604 1.00 0.28 H new ATOM 0 HG23 ILE A 19 2.473 2.470 8.572 1.00 0.28 H new ATOM 0 HD11 ILE A 19 3.616 6.130 10.382 1.00 0.56 H new ATOM 0 HD12 ILE A 19 1.837 6.089 10.413 1.00 0.56 H new ATOM 0 HD13 ILE A 19 2.768 4.604 10.725 1.00 0.56 H new ATOM 299 N ILE A 20 0.093 2.422 5.912 1.00 0.15 N ATOM 300 CA ILE A 20 -1.125 1.799 5.430 1.00 0.15 C ATOM 301 C ILE A 20 -1.383 0.488 6.160 1.00 0.15 C ATOM 302 O ILE A 20 -0.518 -0.394 6.205 1.00 0.16 O ATOM 303 CB ILE A 20 -1.058 1.519 3.911 1.00 0.17 C ATOM 304 CG1 ILE A 20 -0.806 2.812 3.134 1.00 0.20 C ATOM 305 CG2 ILE A 20 -2.342 0.854 3.431 1.00 0.20 C ATOM 306 CD1 ILE A 20 -0.546 2.589 1.656 1.00 0.21 C ATOM 0 H ILE A 20 0.895 1.794 5.957 1.00 0.15 H new ATOM 0 HA ILE A 20 -1.939 2.498 5.625 1.00 0.15 H new ATOM 0 HB ILE A 20 -0.226 0.839 3.727 1.00 0.17 H new ATOM 0 HG12 ILE A 20 -1.668 3.469 3.248 1.00 0.20 H new ATOM 0 HG13 ILE A 20 0.048 3.329 3.571 1.00 0.20 H new ATOM 0 HG21 ILE A 20 -2.275 0.665 2.360 1.00 0.20 H new ATOM 0 HG22 ILE A 20 -2.482 -0.090 3.958 1.00 0.20 H new ATOM 0 HG23 ILE A 20 -3.189 1.510 3.632 1.00 0.20 H new ATOM 0 HD11 ILE A 20 -0.376 3.549 1.168 1.00 0.21 H new ATOM 0 HD12 ILE A 20 0.334 1.958 1.533 1.00 0.21 H new ATOM 0 HD13 ILE A 20 -1.409 2.100 1.204 1.00 0.21 H new ATOM 318 N ALA A 21 -2.555 0.375 6.756 1.00 0.17 N ATOM 319 CA ALA A 21 -2.993 -0.892 7.315 1.00 0.18 C ATOM 320 C ALA A 21 -3.344 -1.845 6.184 1.00 0.17 C ATOM 321 O ALA A 21 -4.473 -1.850 5.686 1.00 0.20 O ATOM 322 CB ALA A 21 -4.185 -0.701 8.234 1.00 0.22 C ATOM 0 H ALA A 21 -3.219 1.141 6.866 1.00 0.17 H new ATOM 0 HA ALA A 21 -2.182 -1.313 7.909 1.00 0.18 H new ATOM 0 HB1 ALA A 21 -4.491 -1.666 8.638 1.00 0.22 H new ATOM 0 HB2 ALA A 21 -3.910 -0.036 9.053 1.00 0.22 H new ATOM 0 HB3 ALA A 21 -5.011 -0.264 7.673 1.00 0.22 H new ATOM 328 N HIS A 22 -2.367 -2.623 5.754 1.00 0.17 N ATOM 329 CA HIS A 22 -2.556 -3.503 4.617 1.00 0.19 C ATOM 330 C HIS A 22 -3.036 -4.872 5.056 1.00 0.21 C ATOM 331 O HIS A 22 -2.778 -5.305 6.181 1.00 0.21 O ATOM 332 CB HIS A 22 -1.266 -3.645 3.793 1.00 0.22 C ATOM 333 CG HIS A 22 -0.101 -4.235 4.537 1.00 0.21 C ATOM 334 ND1 HIS A 22 0.005 -5.578 4.845 1.00 0.24 N ATOM 335 CD2 HIS A 22 1.023 -3.657 5.020 1.00 0.24 C ATOM 336 CE1 HIS A 22 1.142 -5.797 5.476 1.00 0.27 C ATOM 337 NE2 HIS A 22 1.778 -4.650 5.596 1.00 0.27 N ATOM 0 H HIS A 22 -1.438 -2.663 6.174 1.00 0.17 H new ATOM 0 HA HIS A 22 -3.320 -3.048 3.987 1.00 0.19 H new ATOM 0 HB2 HIS A 22 -1.475 -4.267 2.923 1.00 0.22 H new ATOM 0 HB3 HIS A 22 -0.980 -2.661 3.421 1.00 0.22 H new ATOM 0 HD1 HIS A 22 -0.689 -6.290 4.619 1.00 0.24 H new ATOM 0 HD2 HIS A 22 1.279 -2.609 4.963 1.00 0.24 H new ATOM 0 HE1 HIS A 22 1.492 -6.754 5.834 1.00 0.27 H new ATOM 0 HE2 HIS A 22 2.685 -4.520 6.044 1.00 0.27 H new ATOM 346 N GLU A 23 -3.722 -5.543 4.150 1.00 0.26 N ATOM 347 CA GLU A 23 -4.167 -6.912 4.359 1.00 0.31 C ATOM 348 C GLU A 23 -2.980 -7.870 4.407 1.00 0.33 C ATOM 349 O GLU A 23 -1.824 -7.443 4.423 1.00 0.32 O ATOM 350 CB GLU A 23 -5.120 -7.313 3.239 1.00 0.42 C ATOM 351 CG GLU A 23 -6.418 -6.535 3.259 1.00 1.27 C ATOM 352 CD GLU A 23 -7.233 -6.817 4.500 1.00 2.11 C ATOM 353 OE1 GLU A 23 -7.911 -7.866 4.539 1.00 2.23 O ATOM 354 OE2 GLU A 23 -7.201 -5.997 5.439 1.00 3.05 O ATOM 0 H GLU A 23 -3.988 -5.155 3.245 1.00 0.26 H new ATOM 0 HA GLU A 23 -4.685 -6.969 5.316 1.00 0.31 H new ATOM 0 HB2 GLU A 23 -4.627 -7.162 2.279 1.00 0.42 H new ATOM 0 HB3 GLU A 23 -5.340 -8.378 3.320 1.00 0.42 H new ATOM 0 HG2 GLU A 23 -6.201 -5.468 3.203 1.00 1.27 H new ATOM 0 HG3 GLU A 23 -7.005 -6.788 2.376 1.00 1.27 H new ATOM 361 N ALA A 24 -3.270 -9.162 4.413 1.00 0.41 N ATOM 362 CA ALA A 24 -2.235 -10.181 4.541 1.00 0.49 C ATOM 363 C ALA A 24 -1.279 -10.187 3.348 1.00 0.67 C ATOM 364 O ALA A 24 -0.102 -10.492 3.493 1.00 1.50 O ATOM 365 CB ALA A 24 -2.869 -11.549 4.731 1.00 0.56 C ATOM 0 H ALA A 24 -4.217 -9.532 4.330 1.00 0.41 H new ATOM 0 HA ALA A 24 -1.640 -9.938 5.422 1.00 0.49 H new ATOM 0 HB1 ALA A 24 -2.087 -12.302 4.825 1.00 0.56 H new ATOM 0 HB2 ALA A 24 -3.480 -11.545 5.634 1.00 0.56 H new ATOM 0 HB3 ALA A 24 -3.496 -11.782 3.870 1.00 0.56 H new ATOM 371 N ILE A 25 -1.787 -9.838 2.176 1.00 0.48 N ATOM 372 CA ILE A 25 -0.968 -9.778 0.963 1.00 0.48 C ATOM 373 C ILE A 25 -0.500 -11.175 0.542 1.00 0.58 C ATOM 374 O ILE A 25 0.513 -11.682 1.030 1.00 0.63 O ATOM 375 CB ILE A 25 0.274 -8.870 1.143 1.00 0.41 C ATOM 376 CG1 ILE A 25 -0.135 -7.470 1.606 1.00 0.35 C ATOM 377 CG2 ILE A 25 1.062 -8.785 -0.160 1.00 0.47 C ATOM 378 CD1 ILE A 25 1.043 -6.550 1.851 1.00 0.58 C ATOM 0 H ILE A 25 -2.766 -9.590 2.033 1.00 0.48 H new ATOM 0 HA ILE A 25 -1.604 -9.353 0.186 1.00 0.48 H new ATOM 0 HB ILE A 25 0.909 -9.312 1.911 1.00 0.41 H new ATOM 0 HG12 ILE A 25 -0.786 -7.023 0.855 1.00 0.35 H new ATOM 0 HG13 ILE A 25 -0.718 -7.554 2.523 1.00 0.35 H new ATOM 0 HG21 ILE A 25 1.932 -8.144 -0.018 1.00 0.47 H new ATOM 0 HG22 ILE A 25 1.390 -9.782 -0.452 1.00 0.47 H new ATOM 0 HG23 ILE A 25 0.428 -8.368 -0.942 1.00 0.47 H new ATOM 0 HD11 ILE A 25 0.681 -5.575 2.177 1.00 0.58 H new ATOM 0 HD12 ILE A 25 1.683 -6.976 2.624 1.00 0.58 H new ATOM 0 HD13 ILE A 25 1.614 -6.436 0.929 1.00 0.58 H new ATOM 390 N PRO A 26 -1.233 -11.820 -0.378 1.00 0.66 N ATOM 391 CA PRO A 26 -0.883 -13.160 -0.865 1.00 0.77 C ATOM 392 C PRO A 26 0.369 -13.148 -1.740 1.00 0.80 C ATOM 393 O PRO A 26 0.969 -14.188 -2.007 1.00 0.96 O ATOM 394 CB PRO A 26 -2.106 -13.569 -1.687 1.00 0.87 C ATOM 395 CG PRO A 26 -2.721 -12.284 -2.119 1.00 0.97 C ATOM 396 CD PRO A 26 -2.463 -11.303 -1.007 1.00 0.70 C ATOM 0 HA PRO A 26 -0.654 -13.845 -0.049 1.00 0.77 H new ATOM 0 HB2 PRO A 26 -1.821 -14.179 -2.544 1.00 0.87 H new ATOM 0 HB3 PRO A 26 -2.802 -14.161 -1.093 1.00 0.87 H new ATOM 0 HG2 PRO A 26 -2.282 -11.937 -3.054 1.00 0.97 H new ATOM 0 HG3 PRO A 26 -3.790 -12.403 -2.293 1.00 0.97 H new ATOM 0 HD2 PRO A 26 -2.326 -10.291 -1.387 1.00 0.70 H new ATOM 0 HD3 PRO A 26 -3.292 -11.268 -0.300 1.00 0.70 H new ATOM 404 N SER A 27 0.757 -11.959 -2.171 1.00 0.72 N ATOM 405 CA SER A 27 1.915 -11.788 -3.031 1.00 0.74 C ATOM 406 C SER A 27 3.209 -11.740 -2.220 1.00 0.73 C ATOM 407 O SER A 27 4.303 -11.798 -2.778 1.00 0.80 O ATOM 408 CB SER A 27 1.761 -10.501 -3.840 1.00 0.73 C ATOM 409 OG SER A 27 0.566 -10.520 -4.602 1.00 1.10 O ATOM 0 H SER A 27 0.280 -11.089 -1.935 1.00 0.72 H new ATOM 0 HA SER A 27 1.973 -12.644 -3.703 1.00 0.74 H new ATOM 0 HB2 SER A 27 1.754 -9.643 -3.168 1.00 0.73 H new ATOM 0 HB3 SER A 27 2.617 -10.379 -4.503 1.00 0.73 H new ATOM 0 HG SER A 27 0.489 -9.685 -5.110 1.00 1.10 H new ATOM 415 N ALA A 28 3.089 -11.617 -0.907 1.00 0.69 N ATOM 416 CA ALA A 28 4.265 -11.538 -0.055 1.00 0.74 C ATOM 417 C ALA A 28 4.254 -12.613 1.027 1.00 0.79 C ATOM 418 O ALA A 28 5.260 -12.819 1.709 1.00 0.89 O ATOM 419 CB ALA A 28 4.367 -10.154 0.567 1.00 0.72 C ATOM 0 H ALA A 28 2.198 -11.570 -0.412 1.00 0.69 H new ATOM 0 HA ALA A 28 5.141 -11.715 -0.678 1.00 0.74 H new ATOM 0 HB1 ALA A 28 5.251 -10.105 1.203 1.00 0.72 H new ATOM 0 HB2 ALA A 28 4.446 -9.406 -0.222 1.00 0.72 H new ATOM 0 HB3 ALA A 28 3.478 -9.958 1.166 1.00 0.72 H new ATOM 425 N GLN A 29 3.121 -13.309 1.162 1.00 0.77 N ATOM 426 CA GLN A 29 2.942 -14.302 2.225 1.00 0.82 C ATOM 427 C GLN A 29 3.070 -13.635 3.593 1.00 0.81 C ATOM 428 O GLN A 29 3.651 -14.193 4.526 1.00 0.96 O ATOM 429 CB GLN A 29 3.950 -15.454 2.092 1.00 0.99 C ATOM 430 CG GLN A 29 3.439 -16.640 1.282 1.00 1.21 C ATOM 431 CD GLN A 29 3.193 -16.326 -0.183 1.00 1.37 C ATOM 432 OE1 GLN A 29 4.002 -15.449 -0.756 1.00 2.21 O flip ATOM 433 NE2 GLN A 29 2.290 -16.886 -0.801 1.00 1.29 N flip ATOM 0 H GLN A 29 2.314 -13.203 0.548 1.00 0.77 H new ATOM 0 HA GLN A 29 1.942 -14.725 2.128 1.00 0.82 H new ATOM 0 HB2 GLN A 29 4.859 -15.074 1.626 1.00 0.99 H new ATOM 0 HB3 GLN A 29 4.223 -15.800 3.089 1.00 0.99 H new ATOM 0 HG2 GLN A 29 4.161 -17.453 1.353 1.00 1.21 H new ATOM 0 HG3 GLN A 29 2.511 -16.998 1.727 1.00 1.21 H new ATOM 0 HE21 GLN A 29 1.686 -17.557 -0.325 1.00 1.29 H new ATOM 0 HE22 GLN A 29 2.145 -16.680 -1.789 1.00 1.29 H new ATOM 442 N TRP A 30 2.498 -12.447 3.699 1.00 0.70 N ATOM 443 CA TRP A 30 2.577 -11.645 4.912 1.00 0.73 C ATOM 444 C TRP A 30 1.298 -11.738 5.719 1.00 0.73 C ATOM 445 O TRP A 30 0.342 -12.415 5.333 1.00 1.02 O ATOM 446 CB TRP A 30 2.857 -10.177 4.589 1.00 0.70 C ATOM 447 CG TRP A 30 4.288 -9.897 4.243 1.00 0.74 C ATOM 448 CD1 TRP A 30 5.326 -10.784 4.272 1.00 0.95 C ATOM 449 CD2 TRP A 30 4.842 -8.644 3.826 1.00 0.65 C ATOM 450 NE1 TRP A 30 6.487 -10.163 3.886 1.00 0.94 N ATOM 451 CE2 TRP A 30 6.218 -8.847 3.610 1.00 0.75 C ATOM 452 CE3 TRP A 30 4.308 -7.371 3.607 1.00 0.64 C ATOM 453 CZ2 TRP A 30 7.065 -7.824 3.190 1.00 0.74 C ATOM 454 CZ3 TRP A 30 5.150 -6.357 3.192 1.00 0.72 C ATOM 455 CH2 TRP A 30 6.515 -6.589 2.988 1.00 0.72 C ATOM 0 H TRP A 30 1.965 -12.010 2.947 1.00 0.70 H new ATOM 0 HA TRP A 30 3.401 -12.046 5.502 1.00 0.73 H new ATOM 0 HB2 TRP A 30 2.225 -9.871 3.756 1.00 0.70 H new ATOM 0 HB3 TRP A 30 2.574 -9.566 5.446 1.00 0.70 H new ATOM 0 HD1 TRP A 30 5.245 -11.823 4.557 1.00 0.95 H new ATOM 0 HE1 TRP A 30 7.402 -10.608 3.816 1.00 0.94 H new ATOM 0 HE3 TRP A 30 3.255 -7.183 3.760 1.00 0.64 H new ATOM 0 HZ2 TRP A 30 8.118 -8.000 3.030 1.00 0.74 H new ATOM 0 HZ3 TRP A 30 4.748 -5.369 3.022 1.00 0.72 H new ATOM 0 HH2 TRP A 30 7.147 -5.775 2.664 1.00 0.72 H new ATOM 466 N GLY A 31 1.317 -11.104 6.871 1.00 0.62 N ATOM 467 CA GLY A 31 0.124 -10.973 7.663 1.00 0.71 C ATOM 468 C GLY A 31 -0.469 -9.583 7.543 1.00 0.78 C ATOM 469 O GLY A 31 0.166 -8.670 7.011 1.00 1.67 O ATOM 0 H GLY A 31 2.148 -10.673 7.276 1.00 0.62 H new ATOM 0 HA2 GLY A 31 -0.610 -11.712 7.343 1.00 0.71 H new ATOM 0 HA3 GLY A 31 0.354 -11.183 8.708 1.00 0.71 H new ATOM 473 N ALA A 32 -1.684 -9.427 8.029 1.00 0.52 N ATOM 474 CA ALA A 32 -2.370 -8.146 8.000 1.00 0.41 C ATOM 475 C ALA A 32 -1.856 -7.263 9.125 1.00 0.42 C ATOM 476 O ALA A 32 -2.045 -7.568 10.302 1.00 0.57 O ATOM 477 CB ALA A 32 -3.875 -8.345 8.113 1.00 0.44 C ATOM 0 H ALA A 32 -2.224 -10.180 8.454 1.00 0.52 H new ATOM 0 HA ALA A 32 -2.167 -7.655 7.049 1.00 0.41 H new ATOM 0 HB1 ALA A 32 -4.373 -7.376 8.090 1.00 0.44 H new ATOM 0 HB2 ALA A 32 -4.225 -8.953 7.279 1.00 0.44 H new ATOM 0 HB3 ALA A 32 -4.106 -8.849 9.051 1.00 0.44 H new ATOM 483 N MET A 33 -1.196 -6.178 8.757 1.00 0.33 N ATOM 484 CA MET A 33 -0.544 -5.314 9.730 1.00 0.32 C ATOM 485 C MET A 33 -0.326 -3.917 9.169 1.00 0.27 C ATOM 486 O MET A 33 -0.127 -3.738 7.963 1.00 0.26 O ATOM 487 CB MET A 33 0.792 -5.922 10.179 1.00 0.39 C ATOM 488 CG MET A 33 1.542 -6.649 9.074 1.00 0.49 C ATOM 489 SD MET A 33 3.214 -7.123 9.555 1.00 0.56 S ATOM 490 CE MET A 33 3.775 -7.944 8.064 1.00 0.84 C ATOM 0 H MET A 33 -1.097 -5.873 7.789 1.00 0.33 H new ATOM 0 HA MET A 33 -1.201 -5.231 10.595 1.00 0.32 H new ATOM 0 HB2 MET A 33 1.426 -5.128 10.574 1.00 0.39 H new ATOM 0 HB3 MET A 33 0.606 -6.618 10.997 1.00 0.39 H new ATOM 0 HG2 MET A 33 0.984 -7.541 8.790 1.00 0.49 H new ATOM 0 HG3 MET A 33 1.590 -6.009 8.193 1.00 0.49 H new ATOM 0 HE1 MET A 33 4.842 -8.153 8.143 1.00 0.84 H new ATOM 0 HE2 MET A 33 3.230 -8.880 7.937 1.00 0.84 H new ATOM 0 HE3 MET A 33 3.594 -7.299 7.204 1.00 0.84 H new ATOM 500 N THR A 34 -0.382 -2.936 10.054 1.00 0.28 N ATOM 501 CA THR A 34 -0.186 -1.549 9.680 1.00 0.27 C ATOM 502 C THR A 34 1.297 -1.263 9.450 1.00 0.25 C ATOM 503 O THR A 34 2.086 -1.202 10.396 1.00 0.31 O ATOM 504 CB THR A 34 -0.733 -0.603 10.767 1.00 0.35 C ATOM 505 OG1 THR A 34 -2.068 -0.989 11.123 1.00 0.75 O ATOM 506 CG2 THR A 34 -0.740 0.835 10.280 1.00 0.46 C ATOM 0 H THR A 34 -0.564 -3.079 11.047 1.00 0.28 H new ATOM 0 HA THR A 34 -0.733 -1.372 8.754 1.00 0.27 H new ATOM 0 HB THR A 34 -0.083 -0.675 11.639 1.00 0.35 H new ATOM 0 HG1 THR A 34 -2.409 -0.385 11.815 1.00 0.75 H new ATOM 0 HG21 THR A 34 -1.130 1.483 11.065 1.00 0.46 H new ATOM 0 HG22 THR A 34 0.276 1.139 10.030 1.00 0.46 H new ATOM 0 HG23 THR A 34 -1.371 0.916 9.395 1.00 0.46 H new ATOM 514 N MET A 35 1.672 -1.112 8.188 1.00 0.21 N ATOM 515 CA MET A 35 3.064 -0.873 7.823 1.00 0.24 C ATOM 516 C MET A 35 3.222 0.417 7.044 1.00 0.21 C ATOM 517 O MET A 35 2.252 0.975 6.537 1.00 0.29 O ATOM 518 CB MET A 35 3.615 -2.020 6.989 1.00 0.31 C ATOM 519 CG MET A 35 4.045 -3.225 7.801 1.00 1.05 C ATOM 520 SD MET A 35 4.636 -4.561 6.752 1.00 1.60 S ATOM 521 CE MET A 35 5.908 -3.692 5.839 1.00 1.45 C ATOM 0 H MET A 35 1.031 -1.151 7.396 1.00 0.21 H new ATOM 0 HA MET A 35 3.624 -0.797 8.755 1.00 0.24 H new ATOM 0 HB2 MET A 35 2.855 -2.331 6.272 1.00 0.31 H new ATOM 0 HB3 MET A 35 4.468 -1.660 6.414 1.00 0.31 H new ATOM 0 HG2 MET A 35 4.832 -2.933 8.496 1.00 1.05 H new ATOM 0 HG3 MET A 35 3.206 -3.578 8.400 1.00 1.05 H new ATOM 0 HE1 MET A 35 6.575 -4.414 5.368 1.00 1.45 H new ATOM 0 HE2 MET A 35 5.445 -3.071 5.072 1.00 1.45 H new ATOM 0 HE3 MET A 35 6.479 -3.061 6.521 1.00 1.45 H new ATOM 531 N GLU A 36 4.458 0.863 6.940 1.00 0.24 N ATOM 532 CA GLU A 36 4.779 2.097 6.242 1.00 0.26 C ATOM 533 C GLU A 36 5.243 1.800 4.820 1.00 0.25 C ATOM 534 O GLU A 36 6.008 0.862 4.587 1.00 0.34 O ATOM 535 CB GLU A 36 5.868 2.853 7.003 1.00 0.35 C ATOM 536 CG GLU A 36 6.339 4.124 6.313 1.00 0.46 C ATOM 537 CD GLU A 36 7.471 4.791 7.058 1.00 0.63 C ATOM 538 OE1 GLU A 36 8.623 4.331 6.926 1.00 1.00 O ATOM 539 OE2 GLU A 36 7.216 5.788 7.766 1.00 0.89 O ATOM 0 H GLU A 36 5.267 0.384 7.335 1.00 0.24 H new ATOM 0 HA GLU A 36 3.883 2.715 6.191 1.00 0.26 H new ATOM 0 HB2 GLU A 36 5.493 3.108 7.994 1.00 0.35 H new ATOM 0 HB3 GLU A 36 6.723 2.192 7.146 1.00 0.35 H new ATOM 0 HG2 GLU A 36 6.663 3.887 5.300 1.00 0.46 H new ATOM 0 HG3 GLU A 36 5.504 4.819 6.226 1.00 0.46 H new ATOM 546 N PHE A 37 4.756 2.588 3.875 1.00 0.21 N ATOM 547 CA PHE A 37 5.167 2.471 2.487 1.00 0.20 C ATOM 548 C PHE A 37 5.802 3.772 2.016 1.00 0.23 C ATOM 549 O PHE A 37 5.167 4.829 2.026 1.00 0.37 O ATOM 550 CB PHE A 37 3.975 2.101 1.602 1.00 0.24 C ATOM 551 CG PHE A 37 3.437 0.727 1.883 1.00 0.21 C ATOM 552 CD1 PHE A 37 3.968 -0.378 1.240 1.00 0.28 C ATOM 553 CD2 PHE A 37 2.409 0.538 2.794 1.00 0.26 C ATOM 554 CE1 PHE A 37 3.486 -1.646 1.497 1.00 0.31 C ATOM 555 CE2 PHE A 37 1.922 -0.727 3.056 1.00 0.25 C ATOM 556 CZ PHE A 37 2.461 -1.821 2.406 1.00 0.25 C ATOM 0 H PHE A 37 4.069 3.322 4.048 1.00 0.21 H new ATOM 0 HA PHE A 37 5.908 1.675 2.409 1.00 0.20 H new ATOM 0 HB2 PHE A 37 3.180 2.833 1.748 1.00 0.24 H new ATOM 0 HB3 PHE A 37 4.275 2.161 0.556 1.00 0.24 H new ATOM 0 HD1 PHE A 37 4.770 -0.247 0.528 1.00 0.28 H new ATOM 0 HD2 PHE A 37 1.984 1.390 3.304 1.00 0.26 H new ATOM 0 HE1 PHE A 37 3.910 -2.499 0.988 1.00 0.31 H new ATOM 0 HE2 PHE A 37 1.121 -0.861 3.768 1.00 0.25 H new ATOM 0 HZ PHE A 37 2.081 -2.812 2.609 1.00 0.25 H new ATOM 566 N ALA A 38 7.067 3.683 1.634 1.00 0.19 N ATOM 567 CA ALA A 38 7.816 4.834 1.151 1.00 0.21 C ATOM 568 C ALA A 38 7.265 5.301 -0.184 1.00 0.24 C ATOM 569 O ALA A 38 6.962 4.485 -1.054 1.00 0.34 O ATOM 570 CB ALA A 38 9.295 4.493 1.033 1.00 0.28 C ATOM 0 H ALA A 38 7.602 2.815 1.650 1.00 0.19 H new ATOM 0 HA ALA A 38 7.708 5.646 1.870 1.00 0.21 H new ATOM 0 HB1 ALA A 38 9.841 5.364 0.671 1.00 0.28 H new ATOM 0 HB2 ALA A 38 9.681 4.203 2.010 1.00 0.28 H new ATOM 0 HB3 ALA A 38 9.423 3.667 0.333 1.00 0.28 H new ATOM 576 N ALA A 39 7.132 6.608 -0.343 1.00 0.26 N ATOM 577 CA ALA A 39 6.564 7.163 -1.561 1.00 0.35 C ATOM 578 C ALA A 39 7.610 7.236 -2.660 1.00 0.42 C ATOM 579 O ALA A 39 8.797 7.436 -2.389 1.00 0.56 O ATOM 580 CB ALA A 39 5.984 8.544 -1.301 1.00 0.60 C ATOM 0 H ALA A 39 7.408 7.301 0.352 1.00 0.26 H new ATOM 0 HA ALA A 39 5.762 6.502 -1.889 1.00 0.35 H new ATOM 0 HB1 ALA A 39 5.564 8.942 -2.225 1.00 0.60 H new ATOM 0 HB2 ALA A 39 5.200 8.473 -0.547 1.00 0.60 H new ATOM 0 HB3 ALA A 39 6.771 9.208 -0.945 1.00 0.60 H new ATOM 586 N PRO A 40 7.184 7.051 -3.915 1.00 0.60 N ATOM 587 CA PRO A 40 8.061 7.215 -5.069 1.00 0.90 C ATOM 588 C PRO A 40 8.517 8.663 -5.202 1.00 0.96 C ATOM 589 O PRO A 40 7.792 9.578 -4.807 1.00 0.80 O ATOM 590 CB PRO A 40 7.178 6.821 -6.263 1.00 1.10 C ATOM 591 CG PRO A 40 6.018 6.093 -5.678 1.00 1.00 C ATOM 592 CD PRO A 40 5.821 6.666 -4.307 1.00 0.71 C ATOM 0 HA PRO A 40 8.967 6.614 -4.993 1.00 0.90 H new ATOM 0 HB2 PRO A 40 6.850 7.701 -6.816 1.00 1.10 H new ATOM 0 HB3 PRO A 40 7.724 6.190 -6.964 1.00 1.10 H new ATOM 0 HG2 PRO A 40 5.125 6.226 -6.289 1.00 1.00 H new ATOM 0 HG3 PRO A 40 6.214 5.022 -5.629 1.00 1.00 H new ATOM 0 HD2 PRO A 40 5.147 7.522 -4.320 1.00 0.71 H new ATOM 0 HD3 PRO A 40 5.394 5.935 -3.621 1.00 0.71 H new ATOM 600 N PRO A 41 9.717 8.894 -5.762 1.00 1.32 N ATOM 601 CA PRO A 41 10.247 10.245 -5.981 1.00 1.56 C ATOM 602 C PRO A 41 9.307 11.110 -6.824 1.00 1.53 C ATOM 603 O PRO A 41 9.435 12.334 -6.860 1.00 1.74 O ATOM 604 CB PRO A 41 11.572 10.011 -6.720 1.00 1.94 C ATOM 605 CG PRO A 41 11.523 8.597 -7.190 1.00 2.05 C ATOM 606 CD PRO A 41 10.666 7.861 -6.203 1.00 1.62 C ATOM 0 HA PRO A 41 10.366 10.785 -5.042 1.00 1.56 H new ATOM 0 HB2 PRO A 41 11.681 10.699 -7.558 1.00 1.94 H new ATOM 0 HB3 PRO A 41 12.424 10.176 -6.060 1.00 1.94 H new ATOM 0 HG2 PRO A 41 11.103 8.534 -8.194 1.00 2.05 H new ATOM 0 HG3 PRO A 41 12.523 8.166 -7.235 1.00 2.05 H new ATOM 0 HD2 PRO A 41 10.157 7.014 -6.662 1.00 1.62 H new ATOM 0 HD3 PRO A 41 11.252 7.469 -5.372 1.00 1.62 H new ATOM 614 N ALA A 42 8.365 10.462 -7.502 1.00 1.33 N ATOM 615 CA ALA A 42 7.353 11.166 -8.275 1.00 1.29 C ATOM 616 C ALA A 42 6.400 11.936 -7.363 1.00 1.14 C ATOM 617 O ALA A 42 5.874 12.982 -7.741 1.00 1.25 O ATOM 618 CB ALA A 42 6.580 10.187 -9.144 1.00 1.28 C ATOM 0 H ALA A 42 8.283 9.446 -7.530 1.00 1.33 H new ATOM 0 HA ALA A 42 7.858 11.887 -8.918 1.00 1.29 H new ATOM 0 HB1 ALA A 42 5.826 10.726 -9.717 1.00 1.28 H new ATOM 0 HB2 ALA A 42 7.266 9.687 -9.827 1.00 1.28 H new ATOM 0 HB3 ALA A 42 6.093 9.445 -8.511 1.00 1.28 H new ATOM 624 N GLY A 43 6.186 11.416 -6.161 1.00 0.93 N ATOM 625 CA GLY A 43 5.301 12.062 -5.220 1.00 0.86 C ATOM 626 C GLY A 43 4.018 11.289 -5.024 1.00 0.66 C ATOM 627 O GLY A 43 3.826 10.230 -5.622 1.00 0.67 O ATOM 0 H GLY A 43 6.613 10.554 -5.823 1.00 0.93 H new ATOM 0 HA2 GLY A 43 5.808 12.170 -4.261 1.00 0.86 H new ATOM 0 HA3 GLY A 43 5.068 13.067 -5.573 1.00 0.86 H new ATOM 631 N LEU A 44 3.144 11.817 -4.186 1.00 0.62 N ATOM 632 CA LEU A 44 1.875 11.164 -3.876 1.00 0.50 C ATOM 633 C LEU A 44 0.724 11.768 -4.676 1.00 0.54 C ATOM 634 O LEU A 44 0.718 12.965 -4.966 1.00 0.61 O ATOM 635 CB LEU A 44 1.539 11.281 -2.381 1.00 0.59 C ATOM 636 CG LEU A 44 2.441 10.507 -1.417 1.00 0.63 C ATOM 637 CD1 LEU A 44 2.630 9.077 -1.898 1.00 0.97 C ATOM 638 CD2 LEU A 44 3.780 11.210 -1.236 1.00 0.87 C ATOM 0 H LEU A 44 3.287 12.703 -3.702 1.00 0.62 H new ATOM 0 HA LEU A 44 1.994 10.115 -4.146 1.00 0.50 H new ATOM 0 HB2 LEU A 44 1.570 12.335 -2.106 1.00 0.59 H new ATOM 0 HB3 LEU A 44 0.513 10.943 -2.234 1.00 0.59 H new ATOM 0 HG LEU A 44 1.953 10.475 -0.443 1.00 0.63 H new ATOM 0 HD11 LEU A 44 3.274 8.541 -1.201 1.00 0.97 H new ATOM 0 HD12 LEU A 44 1.661 8.580 -1.952 1.00 0.97 H new ATOM 0 HD13 LEU A 44 3.090 9.083 -2.886 1.00 0.97 H new ATOM 0 HD21 LEU A 44 4.401 10.638 -0.546 1.00 0.87 H new ATOM 0 HD22 LEU A 44 4.284 11.287 -2.199 1.00 0.87 H new ATOM 0 HD23 LEU A 44 3.615 12.209 -0.833 1.00 0.87 H new ATOM 650 N PRO A 45 -0.260 10.931 -5.046 1.00 0.54 N ATOM 651 CA PRO A 45 -1.514 11.380 -5.640 1.00 0.61 C ATOM 652 C PRO A 45 -2.537 11.757 -4.580 1.00 0.56 C ATOM 653 O PRO A 45 -2.203 11.952 -3.412 1.00 0.51 O ATOM 654 CB PRO A 45 -1.989 10.156 -6.420 1.00 0.69 C ATOM 655 CG PRO A 45 -1.409 8.979 -5.710 1.00 0.64 C ATOM 656 CD PRO A 45 -0.214 9.465 -4.922 1.00 0.54 C ATOM 0 HA PRO A 45 -1.386 12.271 -6.254 1.00 0.61 H new ATOM 0 HB2 PRO A 45 -3.077 10.103 -6.442 1.00 0.69 H new ATOM 0 HB3 PRO A 45 -1.651 10.195 -7.455 1.00 0.69 H new ATOM 0 HG2 PRO A 45 -2.148 8.529 -5.047 1.00 0.64 H new ATOM 0 HG3 PRO A 45 -1.111 8.210 -6.423 1.00 0.64 H new ATOM 0 HD2 PRO A 45 -0.273 9.153 -3.879 1.00 0.54 H new ATOM 0 HD3 PRO A 45 0.716 9.062 -5.323 1.00 0.54 H new ATOM 664 N GLN A 46 -3.778 11.860 -5.003 1.00 0.62 N ATOM 665 CA GLN A 46 -4.865 12.226 -4.123 1.00 0.61 C ATOM 666 C GLN A 46 -5.874 11.087 -4.027 1.00 0.57 C ATOM 667 O GLN A 46 -6.028 10.301 -4.966 1.00 0.64 O ATOM 668 CB GLN A 46 -5.542 13.505 -4.630 1.00 0.79 C ATOM 669 CG GLN A 46 -6.277 13.360 -5.961 1.00 1.44 C ATOM 670 CD GLN A 46 -5.379 13.018 -7.138 1.00 1.70 C ATOM 671 OE1 GLN A 46 -5.258 11.731 -7.440 1.00 2.12 O flip ATOM 672 NE2 GLN A 46 -4.818 13.902 -7.784 1.00 1.82 N flip ATOM 0 H GLN A 46 -4.062 11.692 -5.968 1.00 0.62 H new ATOM 0 HA GLN A 46 -4.465 12.415 -3.127 1.00 0.61 H new ATOM 0 HB2 GLN A 46 -6.251 13.847 -3.876 1.00 0.79 H new ATOM 0 HB3 GLN A 46 -4.785 14.283 -4.732 1.00 0.79 H new ATOM 0 HG2 GLN A 46 -7.036 12.584 -5.861 1.00 1.44 H new ATOM 0 HG3 GLN A 46 -6.800 14.292 -6.177 1.00 1.44 H new ATOM 0 HE21 GLN A 46 -4.936 14.880 -7.520 1.00 1.82 H new ATOM 0 HE22 GLN A 46 -4.235 13.657 -8.584 1.00 1.82 H new ATOM 681 N GLY A 47 -6.540 10.998 -2.885 1.00 0.57 N ATOM 682 CA GLY A 47 -7.549 9.977 -2.683 1.00 0.60 C ATOM 683 C GLY A 47 -7.042 8.837 -1.822 1.00 0.55 C ATOM 684 O GLY A 47 -7.626 7.753 -1.798 1.00 0.63 O ATOM 0 H GLY A 47 -6.398 11.620 -2.089 1.00 0.57 H new ATOM 0 HA2 GLY A 47 -8.426 10.423 -2.214 1.00 0.60 H new ATOM 0 HA3 GLY A 47 -7.868 9.587 -3.650 1.00 0.60 H new ATOM 688 N LEU A 48 -5.948 9.090 -1.117 1.00 0.47 N ATOM 689 CA LEU A 48 -5.312 8.086 -0.284 1.00 0.49 C ATOM 690 C LEU A 48 -5.094 8.595 1.142 1.00 0.38 C ATOM 691 O LEU A 48 -4.010 8.445 1.702 1.00 0.47 O ATOM 692 CB LEU A 48 -3.973 7.669 -0.910 1.00 0.64 C ATOM 693 CG LEU A 48 -3.151 8.780 -1.600 1.00 0.64 C ATOM 694 CD1 LEU A 48 -2.904 9.971 -0.687 1.00 0.59 C ATOM 695 CD2 LEU A 48 -1.822 8.222 -2.068 1.00 1.06 C ATOM 0 H LEU A 48 -5.479 9.996 -1.108 1.00 0.47 H new ATOM 0 HA LEU A 48 -5.973 7.222 -0.227 1.00 0.49 H new ATOM 0 HB2 LEU A 48 -3.356 7.226 -0.128 1.00 0.64 H new ATOM 0 HB3 LEU A 48 -4.170 6.887 -1.643 1.00 0.64 H new ATOM 0 HG LEU A 48 -3.735 9.131 -2.451 1.00 0.64 H new ATOM 0 HD11 LEU A 48 -2.322 10.723 -1.220 1.00 0.59 H new ATOM 0 HD12 LEU A 48 -3.859 10.400 -0.382 1.00 0.59 H new ATOM 0 HD13 LEU A 48 -2.354 9.645 0.196 1.00 0.59 H new ATOM 0 HD21 LEU A 48 -1.247 9.010 -2.554 1.00 1.06 H new ATOM 0 HD22 LEU A 48 -1.265 7.842 -1.212 1.00 1.06 H new ATOM 0 HD23 LEU A 48 -1.997 7.412 -2.776 1.00 1.06 H new ATOM 707 N LYS A 49 -6.129 9.155 1.748 1.00 0.32 N ATOM 708 CA LYS A 49 -5.977 9.780 3.055 1.00 0.34 C ATOM 709 C LYS A 49 -6.354 8.800 4.155 1.00 0.29 C ATOM 710 O LYS A 49 -6.935 7.748 3.886 1.00 0.27 O ATOM 711 CB LYS A 49 -6.845 11.039 3.167 1.00 0.48 C ATOM 712 CG LYS A 49 -8.225 10.781 3.753 1.00 1.15 C ATOM 713 CD LYS A 49 -9.117 12.003 3.660 1.00 1.58 C ATOM 714 CE LYS A 49 -9.599 12.223 2.235 1.00 2.11 C ATOM 715 NZ LYS A 49 -10.331 11.035 1.721 1.00 3.00 N ATOM 0 H LYS A 49 -7.073 9.191 1.363 1.00 0.32 H new ATOM 0 HA LYS A 49 -4.932 10.067 3.170 1.00 0.34 H new ATOM 0 HB2 LYS A 49 -6.328 11.772 3.787 1.00 0.48 H new ATOM 0 HB3 LYS A 49 -6.957 11.481 2.177 1.00 0.48 H new ATOM 0 HG2 LYS A 49 -8.693 9.949 3.227 1.00 1.15 H new ATOM 0 HG3 LYS A 49 -8.126 10.483 4.797 1.00 1.15 H new ATOM 0 HD2 LYS A 49 -9.974 11.882 4.322 1.00 1.58 H new ATOM 0 HD3 LYS A 49 -8.571 12.882 4.002 1.00 1.58 H new ATOM 0 HE2 LYS A 49 -10.250 13.097 2.200 1.00 2.11 H new ATOM 0 HE3 LYS A 49 -8.747 12.435 1.589 1.00 2.11 H new ATOM 0 HZ1 LYS A 49 -10.926 11.315 0.915 1.00 3.00 H new ATOM 0 HZ2 LYS A 49 -9.649 10.313 1.413 1.00 3.00 H new ATOM 0 HZ3 LYS A 49 -10.931 10.644 2.475 1.00 3.00 H new ATOM 729 N ALA A 50 -6.012 9.155 5.388 1.00 0.31 N ATOM 730 CA ALA A 50 -6.335 8.338 6.550 1.00 0.30 C ATOM 731 C ALA A 50 -7.808 7.947 6.556 1.00 0.29 C ATOM 732 O ALA A 50 -8.688 8.788 6.740 1.00 0.35 O ATOM 733 CB ALA A 50 -5.990 9.091 7.822 1.00 0.37 C ATOM 0 H ALA A 50 -5.506 10.012 5.609 1.00 0.31 H new ATOM 0 HA ALA A 50 -5.744 7.424 6.499 1.00 0.30 H new ATOM 0 HB1 ALA A 50 -6.234 8.475 8.687 1.00 0.37 H new ATOM 0 HB2 ALA A 50 -4.925 9.323 7.830 1.00 0.37 H new ATOM 0 HB3 ALA A 50 -6.563 10.017 7.863 1.00 0.37 H new ATOM 739 N GLY A 51 -8.066 6.670 6.335 1.00 0.27 N ATOM 740 CA GLY A 51 -9.423 6.186 6.312 1.00 0.30 C ATOM 741 C GLY A 51 -9.821 5.629 4.963 1.00 0.29 C ATOM 742 O GLY A 51 -10.724 4.798 4.880 1.00 0.38 O ATOM 0 H GLY A 51 -7.354 5.958 6.171 1.00 0.27 H new ATOM 0 HA2 GLY A 51 -9.541 5.411 7.070 1.00 0.30 H new ATOM 0 HA3 GLY A 51 -10.099 6.998 6.579 1.00 0.30 H new ATOM 746 N ASP A 52 -9.141 6.064 3.905 1.00 0.24 N ATOM 747 CA ASP A 52 -9.455 5.598 2.558 1.00 0.25 C ATOM 748 C ASP A 52 -9.033 4.156 2.382 1.00 0.24 C ATOM 749 O ASP A 52 -8.041 3.704 2.954 1.00 0.28 O ATOM 750 CB ASP A 52 -8.770 6.442 1.477 1.00 0.28 C ATOM 751 CG ASP A 52 -9.489 7.748 1.184 1.00 0.38 C ATOM 752 OD1 ASP A 52 -10.635 7.701 0.682 1.00 0.53 O ATOM 753 OD2 ASP A 52 -8.906 8.826 1.423 1.00 0.48 O ATOM 0 H ASP A 52 -8.374 6.734 3.954 1.00 0.24 H new ATOM 0 HA ASP A 52 -10.535 5.694 2.442 1.00 0.25 H new ATOM 0 HB2 ASP A 52 -7.749 6.660 1.790 1.00 0.28 H new ATOM 0 HB3 ASP A 52 -8.704 5.858 0.559 1.00 0.28 H new ATOM 758 N ARG A 53 -9.795 3.440 1.588 1.00 0.27 N ATOM 759 CA ARG A 53 -9.462 2.078 1.243 1.00 0.31 C ATOM 760 C ARG A 53 -8.897 2.077 -0.162 1.00 0.31 C ATOM 761 O ARG A 53 -9.559 2.508 -1.093 1.00 0.50 O ATOM 762 CB ARG A 53 -10.707 1.203 1.359 1.00 0.45 C ATOM 763 CG ARG A 53 -10.532 0.005 2.283 1.00 0.75 C ATOM 764 CD ARG A 53 -9.795 -1.134 1.603 1.00 1.03 C ATOM 765 NE ARG A 53 -9.482 -2.212 2.538 1.00 1.87 N ATOM 766 CZ ARG A 53 -9.485 -3.511 2.228 1.00 2.33 C ATOM 767 NH1 ARG A 53 -9.807 -3.918 1.003 1.00 2.43 N ATOM 768 NH2 ARG A 53 -9.176 -4.408 3.154 1.00 3.26 N ATOM 0 H ARG A 53 -10.658 3.783 1.165 1.00 0.27 H new ATOM 0 HA ARG A 53 -8.715 1.668 1.923 1.00 0.31 H new ATOM 0 HB2 ARG A 53 -11.535 1.812 1.722 1.00 0.45 H new ATOM 0 HB3 ARG A 53 -10.984 0.847 0.366 1.00 0.45 H new ATOM 0 HG2 ARG A 53 -9.984 0.311 3.174 1.00 0.75 H new ATOM 0 HG3 ARG A 53 -11.510 -0.343 2.615 1.00 0.75 H new ATOM 0 HD2 ARG A 53 -10.403 -1.525 0.788 1.00 1.03 H new ATOM 0 HD3 ARG A 53 -8.873 -0.757 1.160 1.00 1.03 H new ATOM 0 HE ARG A 53 -9.244 -1.954 3.496 1.00 1.87 H new ATOM 0 HH11 ARG A 53 -10.055 -3.235 0.287 1.00 2.43 H new ATOM 0 HH12 ARG A 53 -9.805 -4.913 0.779 1.00 2.43 H new ATOM 0 HH21 ARG A 53 -8.937 -4.105 4.098 1.00 3.26 H new ATOM 0 HH22 ARG A 53 -9.177 -5.401 2.922 1.00 3.26 H new ATOM 782 N VAL A 54 -7.658 1.639 -0.303 1.00 0.19 N ATOM 783 CA VAL A 54 -6.953 1.732 -1.571 1.00 0.19 C ATOM 784 C VAL A 54 -6.350 0.394 -1.978 1.00 0.15 C ATOM 785 O VAL A 54 -6.118 -0.483 -1.141 1.00 0.19 O ATOM 786 CB VAL A 54 -5.830 2.788 -1.500 1.00 0.23 C ATOM 787 CG1 VAL A 54 -6.411 4.191 -1.428 1.00 0.30 C ATOM 788 CG2 VAL A 54 -4.937 2.523 -0.298 1.00 0.25 C ATOM 0 H VAL A 54 -7.116 1.213 0.449 1.00 0.19 H new ATOM 0 HA VAL A 54 -7.688 2.029 -2.320 1.00 0.19 H new ATOM 0 HB VAL A 54 -5.231 2.714 -2.408 1.00 0.23 H new ATOM 0 HG11 VAL A 54 -5.601 4.918 -1.379 1.00 0.30 H new ATOM 0 HG12 VAL A 54 -7.015 4.381 -2.315 1.00 0.30 H new ATOM 0 HG13 VAL A 54 -7.034 4.281 -0.538 1.00 0.30 H new ATOM 0 HG21 VAL A 54 -4.148 3.274 -0.258 1.00 0.25 H new ATOM 0 HG22 VAL A 54 -5.531 2.572 0.615 1.00 0.25 H new ATOM 0 HG23 VAL A 54 -4.491 1.533 -0.388 1.00 0.25 H new ATOM 798 N ALA A 55 -6.130 0.245 -3.273 1.00 0.14 N ATOM 799 CA ALA A 55 -5.449 -0.914 -3.827 1.00 0.13 C ATOM 800 C ALA A 55 -4.149 -0.453 -4.466 1.00 0.13 C ATOM 801 O ALA A 55 -4.163 0.390 -5.363 1.00 0.16 O ATOM 802 CB ALA A 55 -6.335 -1.615 -4.845 1.00 0.15 C ATOM 0 H ALA A 55 -6.420 0.927 -3.973 1.00 0.14 H new ATOM 0 HA ALA A 55 -5.230 -1.629 -3.034 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -5.810 -2.480 -5.250 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -7.256 -1.943 -4.362 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -6.576 -0.925 -5.654 1.00 0.15 H new ATOM 808 N PHE A 56 -3.032 -0.981 -4.005 1.00 0.16 N ATOM 809 CA PHE A 56 -1.738 -0.447 -4.399 1.00 0.16 C ATOM 810 C PHE A 56 -0.750 -1.543 -4.773 1.00 0.15 C ATOM 811 O PHE A 56 -1.031 -2.732 -4.634 1.00 0.17 O ATOM 812 CB PHE A 56 -1.175 0.426 -3.271 1.00 0.19 C ATOM 813 CG PHE A 56 -1.139 -0.240 -1.922 1.00 0.21 C ATOM 814 CD1 PHE A 56 -2.238 -0.200 -1.082 1.00 0.26 C ATOM 815 CD2 PHE A 56 -0.003 -0.917 -1.502 1.00 0.27 C ATOM 816 CE1 PHE A 56 -2.206 -0.821 0.152 1.00 0.34 C ATOM 817 CE2 PHE A 56 0.036 -1.537 -0.270 1.00 0.33 C ATOM 818 CZ PHE A 56 -1.079 -1.450 0.578 1.00 0.36 C ATOM 0 H PHE A 56 -2.991 -1.772 -3.363 1.00 0.16 H new ATOM 0 HA PHE A 56 -1.886 0.161 -5.292 1.00 0.16 H new ATOM 0 HB2 PHE A 56 -0.164 0.733 -3.537 1.00 0.19 H new ATOM 0 HB3 PHE A 56 -1.775 1.333 -3.198 1.00 0.19 H new ATOM 0 HD1 PHE A 56 -3.130 0.322 -1.394 1.00 0.26 H new ATOM 0 HD2 PHE A 56 0.862 -0.959 -2.148 1.00 0.27 H new ATOM 0 HE1 PHE A 56 -3.083 -0.806 0.782 1.00 0.34 H new ATOM 0 HE2 PHE A 56 0.915 -2.083 0.038 1.00 0.33 H new ATOM 0 HZ PHE A 56 -1.042 -1.882 1.567 1.00 0.36 H new ATOM 828 N SER A 57 0.398 -1.125 -5.278 1.00 0.23 N ATOM 829 CA SER A 57 1.480 -2.034 -5.596 1.00 0.27 C ATOM 830 C SER A 57 2.794 -1.469 -5.068 1.00 0.30 C ATOM 831 O SER A 57 3.017 -0.259 -5.117 1.00 0.51 O ATOM 832 CB SER A 57 1.555 -2.264 -7.110 1.00 0.37 C ATOM 833 OG SER A 57 1.559 -1.036 -7.827 1.00 1.08 O ATOM 0 H SER A 57 0.604 -0.146 -5.478 1.00 0.23 H new ATOM 0 HA SER A 57 1.294 -2.996 -5.118 1.00 0.27 H new ATOM 0 HB2 SER A 57 2.457 -2.828 -7.349 1.00 0.37 H new ATOM 0 HB3 SER A 57 0.707 -2.869 -7.429 1.00 0.37 H new ATOM 0 HG SER A 57 1.609 -1.219 -8.789 1.00 1.08 H new ATOM 839 N PHE A 58 3.646 -2.338 -4.549 1.00 0.21 N ATOM 840 CA PHE A 58 4.914 -1.916 -3.974 1.00 0.23 C ATOM 841 C PHE A 58 6.021 -2.887 -4.371 1.00 0.20 C ATOM 842 O PHE A 58 5.745 -3.997 -4.824 1.00 0.23 O ATOM 843 CB PHE A 58 4.811 -1.837 -2.443 1.00 0.29 C ATOM 844 CG PHE A 58 4.633 -3.174 -1.773 1.00 0.30 C ATOM 845 CD1 PHE A 58 3.378 -3.759 -1.695 1.00 0.33 C ATOM 846 CD2 PHE A 58 5.713 -3.840 -1.215 1.00 0.36 C ATOM 847 CE1 PHE A 58 3.205 -4.980 -1.075 1.00 0.37 C ATOM 848 CE2 PHE A 58 5.544 -5.062 -0.595 1.00 0.41 C ATOM 849 CZ PHE A 58 4.321 -5.649 -0.550 1.00 0.40 C ATOM 0 H PHE A 58 3.482 -3.344 -4.514 1.00 0.21 H new ATOM 0 HA PHE A 58 5.155 -0.925 -4.360 1.00 0.23 H new ATOM 0 HB2 PHE A 58 5.711 -1.363 -2.052 1.00 0.29 H new ATOM 0 HB3 PHE A 58 3.972 -1.194 -2.178 1.00 0.29 H new ATOM 0 HD1 PHE A 58 2.526 -3.253 -2.124 1.00 0.33 H new ATOM 0 HD2 PHE A 58 6.697 -3.398 -1.266 1.00 0.36 H new ATOM 0 HE1 PHE A 58 2.220 -5.416 -0.995 1.00 0.37 H new ATOM 0 HE2 PHE A 58 6.392 -5.555 -0.142 1.00 0.41 H new ATOM 0 HZ PHE A 58 4.207 -6.629 -0.111 1.00 0.40 H new ATOM 859 N ARG A 59 7.264 -2.471 -4.198 1.00 0.23 N ATOM 860 CA ARG A 59 8.397 -3.335 -4.486 1.00 0.29 C ATOM 861 C ARG A 59 9.190 -3.601 -3.223 1.00 0.38 C ATOM 862 O ARG A 59 9.364 -2.711 -2.387 1.00 0.53 O ATOM 863 CB ARG A 59 9.323 -2.715 -5.533 1.00 0.42 C ATOM 864 CG ARG A 59 8.653 -2.415 -6.856 1.00 0.59 C ATOM 865 CD ARG A 59 9.667 -1.971 -7.897 1.00 0.63 C ATOM 866 NE ARG A 59 10.477 -0.836 -7.444 1.00 1.59 N ATOM 867 CZ ARG A 59 10.660 0.274 -8.154 1.00 2.06 C ATOM 868 NH1 ARG A 59 10.048 0.432 -9.320 1.00 1.94 N ATOM 869 NH2 ARG A 59 11.453 1.233 -7.700 1.00 3.07 N ATOM 0 H ARG A 59 7.514 -1.542 -3.860 1.00 0.23 H new ATOM 0 HA ARG A 59 8.000 -4.271 -4.880 1.00 0.29 H new ATOM 0 HB2 ARG A 59 9.739 -1.791 -5.132 1.00 0.42 H new ATOM 0 HB3 ARG A 59 10.160 -3.392 -5.708 1.00 0.42 H new ATOM 0 HG2 ARG A 59 8.129 -3.302 -7.211 1.00 0.59 H new ATOM 0 HG3 ARG A 59 7.904 -1.635 -6.719 1.00 0.59 H new ATOM 0 HD2 ARG A 59 10.323 -2.807 -8.140 1.00 0.63 H new ATOM 0 HD3 ARG A 59 9.145 -1.698 -8.814 1.00 0.63 H new ATOM 0 HE ARG A 59 10.927 -0.901 -6.531 1.00 1.59 H new ATOM 0 HH11 ARG A 59 9.433 -0.300 -9.677 1.00 1.94 H new ATOM 0 HH12 ARG A 59 10.192 1.285 -9.860 1.00 1.94 H new ATOM 0 HH21 ARG A 59 11.926 1.122 -6.803 1.00 3.07 H new ATOM 0 HH22 ARG A 59 11.591 2.083 -8.247 1.00 3.07 H new ATOM 883 N LEU A 60 9.655 -4.830 -3.086 1.00 0.37 N ATOM 884 CA LEU A 60 10.550 -5.181 -2.001 1.00 0.46 C ATOM 885 C LEU A 60 11.990 -4.975 -2.430 1.00 0.59 C ATOM 886 O LEU A 60 12.436 -5.532 -3.433 1.00 0.71 O ATOM 887 CB LEU A 60 10.342 -6.628 -1.554 1.00 0.53 C ATOM 888 CG LEU A 60 9.227 -6.841 -0.530 1.00 0.57 C ATOM 889 CD1 LEU A 60 9.099 -8.317 -0.192 1.00 1.04 C ATOM 890 CD2 LEU A 60 9.507 -6.029 0.728 1.00 0.83 C ATOM 0 H LEU A 60 9.427 -5.601 -3.714 1.00 0.37 H new ATOM 0 HA LEU A 60 10.326 -4.530 -1.156 1.00 0.46 H new ATOM 0 HB2 LEU A 60 10.126 -7.235 -2.433 1.00 0.53 H new ATOM 0 HB3 LEU A 60 11.276 -6.999 -1.132 1.00 0.53 H new ATOM 0 HG LEU A 60 8.285 -6.501 -0.960 1.00 0.57 H new ATOM 0 HD11 LEU A 60 8.302 -8.455 0.538 1.00 1.04 H new ATOM 0 HD12 LEU A 60 8.864 -8.878 -1.096 1.00 1.04 H new ATOM 0 HD13 LEU A 60 10.039 -8.678 0.225 1.00 1.04 H new ATOM 0 HD21 LEU A 60 8.706 -6.189 1.450 1.00 0.83 H new ATOM 0 HD22 LEU A 60 10.455 -6.346 1.162 1.00 0.83 H new ATOM 0 HD23 LEU A 60 9.560 -4.970 0.473 1.00 0.83 H new ATOM 902 N ASP A 61 12.703 -4.158 -1.684 1.00 0.69 N ATOM 903 CA ASP A 61 14.106 -3.918 -1.958 1.00 0.92 C ATOM 904 C ASP A 61 14.941 -4.985 -1.267 1.00 1.02 C ATOM 905 O ASP A 61 14.439 -5.697 -0.395 1.00 0.96 O ATOM 906 CB ASP A 61 14.523 -2.520 -1.493 1.00 1.08 C ATOM 907 CG ASP A 61 13.810 -1.414 -2.244 1.00 1.45 C ATOM 908 OD1 ASP A 61 14.165 -1.157 -3.413 1.00 1.87 O ATOM 909 OD2 ASP A 61 12.905 -0.781 -1.667 1.00 1.77 O ATOM 0 H ASP A 61 12.334 -3.648 -0.882 1.00 0.69 H new ATOM 0 HA ASP A 61 14.273 -3.970 -3.034 1.00 0.92 H new ATOM 0 HB2 ASP A 61 14.317 -2.420 -0.427 1.00 1.08 H new ATOM 0 HB3 ASP A 61 15.599 -2.405 -1.622 1.00 1.08 H new ATOM 914 N PRO A 62 16.230 -5.103 -1.621 1.00 1.24 N ATOM 915 CA PRO A 62 17.097 -6.183 -1.135 1.00 1.37 C ATOM 916 C PRO A 62 17.424 -6.070 0.351 1.00 1.40 C ATOM 917 O PRO A 62 18.158 -6.888 0.898 1.00 1.57 O ATOM 918 CB PRO A 62 18.375 -6.039 -1.975 1.00 1.62 C ATOM 919 CG PRO A 62 18.014 -5.108 -3.084 1.00 1.62 C ATOM 920 CD PRO A 62 16.955 -4.207 -2.527 1.00 1.42 C ATOM 0 HA PRO A 62 16.608 -7.152 -1.238 1.00 1.37 H new ATOM 0 HB2 PRO A 62 19.195 -5.640 -1.378 1.00 1.62 H new ATOM 0 HB3 PRO A 62 18.702 -7.004 -2.362 1.00 1.62 H new ATOM 0 HG2 PRO A 62 18.881 -4.536 -3.413 1.00 1.62 H new ATOM 0 HG3 PRO A 62 17.646 -5.656 -3.951 1.00 1.62 H new ATOM 0 HD2 PRO A 62 17.382 -3.354 -2.000 1.00 1.42 H new ATOM 0 HD3 PRO A 62 16.308 -3.808 -3.308 1.00 1.42 H new ATOM 928 N HIS A 63 16.878 -5.054 1.000 1.00 1.30 N ATOM 929 CA HIS A 63 17.102 -4.855 2.425 1.00 1.38 C ATOM 930 C HIS A 63 15.874 -5.267 3.212 1.00 1.28 C ATOM 931 O HIS A 63 15.879 -5.288 4.442 1.00 1.42 O ATOM 932 CB HIS A 63 17.427 -3.397 2.722 1.00 1.49 C ATOM 933 CG HIS A 63 18.820 -2.984 2.343 1.00 1.71 C ATOM 934 ND1 HIS A 63 19.303 -1.711 2.540 1.00 2.10 N ATOM 935 CD2 HIS A 63 19.833 -3.683 1.775 1.00 1.99 C ATOM 936 CE1 HIS A 63 20.547 -1.640 2.108 1.00 2.43 C ATOM 937 NE2 HIS A 63 20.895 -2.824 1.640 1.00 2.36 N ATOM 0 H HIS A 63 16.277 -4.354 0.564 1.00 1.30 H new ATOM 0 HA HIS A 63 17.948 -5.474 2.723 1.00 1.38 H new ATOM 0 HB2 HIS A 63 16.716 -2.763 2.192 1.00 1.49 H new ATOM 0 HB3 HIS A 63 17.284 -3.215 3.787 1.00 1.49 H new ATOM 0 HD2 HIS A 63 19.809 -4.722 1.483 1.00 1.99 H new ATOM 0 HE1 HIS A 63 21.175 -0.762 2.133 1.00 2.43 H new ATOM 0 HE2 HIS A 63 21.804 -3.062 1.243 1.00 2.36 H new ATOM 946 N GLY A 64 14.822 -5.578 2.485 1.00 1.08 N ATOM 947 CA GLY A 64 13.575 -5.968 3.107 1.00 1.04 C ATOM 948 C GLY A 64 12.675 -4.777 3.327 1.00 0.92 C ATOM 949 O GLY A 64 11.857 -4.758 4.247 1.00 1.01 O ATOM 0 H GLY A 64 14.805 -5.568 1.465 1.00 1.08 H new ATOM 0 HA2 GLY A 64 13.066 -6.700 2.479 1.00 1.04 H new ATOM 0 HA3 GLY A 64 13.779 -6.454 4.061 1.00 1.04 H new ATOM 953 N MET A 65 12.837 -3.774 2.478 1.00 0.80 N ATOM 954 CA MET A 65 12.067 -2.545 2.592 1.00 0.75 C ATOM 955 C MET A 65 10.911 -2.557 1.614 1.00 0.57 C ATOM 956 O MET A 65 10.979 -3.203 0.568 1.00 0.53 O ATOM 957 CB MET A 65 12.950 -1.322 2.350 1.00 0.88 C ATOM 958 CG MET A 65 14.025 -1.136 3.408 1.00 1.22 C ATOM 959 SD MET A 65 13.346 -0.877 5.063 1.00 1.93 S ATOM 960 CE MET A 65 12.427 0.643 4.826 1.00 2.74 C ATOM 0 H MET A 65 13.497 -3.787 1.700 1.00 0.80 H new ATOM 0 HA MET A 65 11.672 -2.485 3.606 1.00 0.75 H new ATOM 0 HB2 MET A 65 13.424 -1.413 1.373 1.00 0.88 H new ATOM 0 HB3 MET A 65 12.323 -0.431 2.319 1.00 0.88 H new ATOM 0 HG2 MET A 65 14.672 -2.013 3.419 1.00 1.22 H new ATOM 0 HG3 MET A 65 14.649 -0.283 3.139 1.00 1.22 H new ATOM 0 HE1 MET A 65 12.207 1.090 5.795 1.00 2.74 H new ATOM 0 HE2 MET A 65 13.020 1.338 4.232 1.00 2.74 H new ATOM 0 HE3 MET A 65 11.494 0.427 4.306 1.00 2.74 H new ATOM 970 N ALA A 66 9.860 -1.828 1.952 1.00 0.52 N ATOM 971 CA ALA A 66 8.634 -1.848 1.179 1.00 0.43 C ATOM 972 C ALA A 66 8.378 -0.472 0.598 1.00 0.36 C ATOM 973 O ALA A 66 7.883 0.431 1.276 1.00 0.42 O ATOM 974 CB ALA A 66 7.458 -2.306 2.037 1.00 0.54 C ATOM 0 H ALA A 66 9.834 -1.211 2.764 1.00 0.52 H new ATOM 0 HA ALA A 66 8.742 -2.561 0.362 1.00 0.43 H new ATOM 0 HB1 ALA A 66 6.549 -2.313 1.435 1.00 0.54 H new ATOM 0 HB2 ALA A 66 7.652 -3.311 2.413 1.00 0.54 H new ATOM 0 HB3 ALA A 66 7.332 -1.622 2.876 1.00 0.54 H new ATOM 980 N THR A 67 8.749 -0.308 -0.651 1.00 0.30 N ATOM 981 CA THR A 67 8.637 0.976 -1.300 1.00 0.30 C ATOM 982 C THR A 67 7.472 0.967 -2.282 1.00 0.25 C ATOM 983 O THR A 67 7.377 0.094 -3.145 1.00 0.26 O ATOM 984 CB THR A 67 9.950 1.339 -2.012 1.00 0.36 C ATOM 985 OG1 THR A 67 11.060 0.986 -1.172 1.00 0.71 O ATOM 986 CG2 THR A 67 10.001 2.826 -2.292 1.00 0.66 C ATOM 0 H THR A 67 9.131 -1.049 -1.238 1.00 0.30 H new ATOM 0 HA THR A 67 8.444 1.736 -0.542 1.00 0.30 H new ATOM 0 HB THR A 67 10.002 0.793 -2.954 1.00 0.36 H new ATOM 0 HG1 THR A 67 11.772 0.592 -1.719 1.00 0.71 H new ATOM 0 HG21 THR A 67 10.936 3.069 -2.796 1.00 0.66 H new ATOM 0 HG22 THR A 67 9.162 3.105 -2.929 1.00 0.66 H new ATOM 0 HG23 THR A 67 9.942 3.375 -1.352 1.00 0.66 H new ATOM 994 N LEU A 68 6.587 1.939 -2.129 1.00 0.24 N ATOM 995 CA LEU A 68 5.352 1.989 -2.891 1.00 0.23 C ATOM 996 C LEU A 68 5.624 2.349 -4.349 1.00 0.22 C ATOM 997 O LEU A 68 6.542 3.112 -4.654 1.00 0.34 O ATOM 998 CB LEU A 68 4.406 3.012 -2.257 1.00 0.27 C ATOM 999 CG LEU A 68 2.991 3.061 -2.827 1.00 0.56 C ATOM 1000 CD1 LEU A 68 2.278 1.737 -2.608 1.00 1.18 C ATOM 1001 CD2 LEU A 68 2.218 4.200 -2.182 1.00 1.09 C ATOM 0 H LEU A 68 6.705 2.713 -1.475 1.00 0.24 H new ATOM 0 HA LEU A 68 4.887 1.004 -2.872 1.00 0.23 H new ATOM 0 HB2 LEU A 68 4.339 2.802 -1.190 1.00 0.27 H new ATOM 0 HB3 LEU A 68 4.852 4.001 -2.360 1.00 0.27 H new ATOM 0 HG LEU A 68 3.049 3.237 -3.901 1.00 0.56 H new ATOM 0 HD11 LEU A 68 1.271 1.793 -3.022 1.00 1.18 H new ATOM 0 HD12 LEU A 68 2.830 0.940 -3.105 1.00 1.18 H new ATOM 0 HD13 LEU A 68 2.220 1.527 -1.540 1.00 1.18 H new ATOM 0 HD21 LEU A 68 1.208 4.232 -2.591 1.00 1.09 H new ATOM 0 HD22 LEU A 68 2.168 4.042 -1.105 1.00 1.09 H new ATOM 0 HD23 LEU A 68 2.723 5.144 -2.387 1.00 1.09 H new ATOM 1013 N VAL A 69 4.836 1.775 -5.245 1.00 0.21 N ATOM 1014 CA VAL A 69 4.934 2.085 -6.659 1.00 0.23 C ATOM 1015 C VAL A 69 3.746 2.936 -7.081 1.00 0.23 C ATOM 1016 O VAL A 69 3.906 4.092 -7.467 1.00 0.30 O ATOM 1017 CB VAL A 69 4.985 0.808 -7.524 1.00 0.29 C ATOM 1018 CG1 VAL A 69 5.169 1.158 -8.994 1.00 1.01 C ATOM 1019 CG2 VAL A 69 6.096 -0.113 -7.047 1.00 0.98 C ATOM 0 H VAL A 69 4.118 1.088 -5.014 1.00 0.21 H new ATOM 0 HA VAL A 69 5.863 2.634 -6.815 1.00 0.23 H new ATOM 0 HB VAL A 69 4.035 0.284 -7.418 1.00 0.29 H new ATOM 0 HG11 VAL A 69 5.202 0.242 -9.585 1.00 1.01 H new ATOM 0 HG12 VAL A 69 4.335 1.775 -9.328 1.00 1.01 H new ATOM 0 HG13 VAL A 69 6.102 1.707 -9.123 1.00 1.01 H new ATOM 0 HG21 VAL A 69 6.118 -1.009 -7.668 1.00 0.98 H new ATOM 0 HG22 VAL A 69 7.053 0.403 -7.121 1.00 0.98 H new ATOM 0 HG23 VAL A 69 5.915 -0.395 -6.010 1.00 0.98 H new ATOM 1029 N THR A 70 2.554 2.364 -6.987 1.00 0.19 N ATOM 1030 CA THR A 70 1.337 3.074 -7.343 1.00 0.21 C ATOM 1031 C THR A 70 0.199 2.686 -6.411 1.00 0.22 C ATOM 1032 O THR A 70 0.197 1.591 -5.854 1.00 0.32 O ATOM 1033 CB THR A 70 0.911 2.797 -8.803 1.00 0.28 C ATOM 1034 OG1 THR A 70 0.925 1.388 -9.076 1.00 0.42 O ATOM 1035 CG2 THR A 70 1.823 3.518 -9.783 1.00 0.37 C ATOM 0 H THR A 70 2.405 1.407 -6.666 1.00 0.19 H new ATOM 0 HA THR A 70 1.552 4.138 -7.243 1.00 0.21 H new ATOM 0 HB THR A 70 -0.104 3.174 -8.929 1.00 0.28 H new ATOM 0 HG1 THR A 70 1.137 0.898 -8.254 1.00 0.42 H new ATOM 0 HG21 THR A 70 1.501 3.306 -10.803 1.00 0.37 H new ATOM 0 HG22 THR A 70 1.774 4.592 -9.603 1.00 0.37 H new ATOM 0 HG23 THR A 70 2.848 3.173 -9.647 1.00 0.37 H new ATOM 1043 N VAL A 71 -0.752 3.590 -6.242 1.00 0.20 N ATOM 1044 CA VAL A 71 -1.921 3.332 -5.418 1.00 0.20 C ATOM 1045 C VAL A 71 -3.172 3.838 -6.136 1.00 0.20 C ATOM 1046 O VAL A 71 -3.140 4.877 -6.799 1.00 0.25 O ATOM 1047 CB VAL A 71 -1.796 4.011 -4.029 1.00 0.24 C ATOM 1048 CG1 VAL A 71 -1.840 5.519 -4.152 1.00 0.32 C ATOM 1049 CG2 VAL A 71 -2.884 3.537 -3.080 1.00 0.24 C ATOM 0 H VAL A 71 -0.736 4.516 -6.669 1.00 0.20 H new ATOM 0 HA VAL A 71 -1.997 2.257 -5.258 1.00 0.20 H new ATOM 0 HB VAL A 71 -0.829 3.722 -3.617 1.00 0.24 H new ATOM 0 HG11 VAL A 71 -1.750 5.968 -3.163 1.00 0.32 H new ATOM 0 HG12 VAL A 71 -1.016 5.857 -4.780 1.00 0.32 H new ATOM 0 HG13 VAL A 71 -2.786 5.820 -4.602 1.00 0.32 H new ATOM 0 HG21 VAL A 71 -2.767 4.032 -2.116 1.00 0.24 H new ATOM 0 HG22 VAL A 71 -3.861 3.780 -3.497 1.00 0.24 H new ATOM 0 HG23 VAL A 71 -2.805 2.458 -2.946 1.00 0.24 H new ATOM 1059 N ALA A 72 -4.253 3.088 -6.036 1.00 0.23 N ATOM 1060 CA ALA A 72 -5.510 3.481 -6.646 1.00 0.27 C ATOM 1061 C ALA A 72 -6.639 3.363 -5.633 1.00 0.26 C ATOM 1062 O ALA A 72 -6.647 2.443 -4.814 1.00 0.24 O ATOM 1063 CB ALA A 72 -5.794 2.629 -7.876 1.00 0.29 C ATOM 0 H ALA A 72 -4.286 2.200 -5.536 1.00 0.23 H new ATOM 0 HA ALA A 72 -5.438 4.521 -6.965 1.00 0.27 H new ATOM 0 HB1 ALA A 72 -6.740 2.937 -8.321 1.00 0.29 H new ATOM 0 HB2 ALA A 72 -4.992 2.760 -8.602 1.00 0.29 H new ATOM 0 HB3 ALA A 72 -5.854 1.580 -7.586 1.00 0.29 H new ATOM 1069 N PRO A 73 -7.590 4.307 -5.656 1.00 0.37 N ATOM 1070 CA PRO A 73 -8.713 4.315 -4.720 1.00 0.42 C ATOM 1071 C PRO A 73 -9.589 3.069 -4.845 1.00 0.40 C ATOM 1072 O PRO A 73 -10.269 2.862 -5.855 1.00 0.52 O ATOM 1073 CB PRO A 73 -9.504 5.572 -5.099 1.00 0.59 C ATOM 1074 CG PRO A 73 -9.072 5.901 -6.484 1.00 0.81 C ATOM 1075 CD PRO A 73 -7.645 5.442 -6.591 1.00 0.50 C ATOM 0 HA PRO A 73 -8.370 4.316 -3.685 1.00 0.42 H new ATOM 0 HB2 PRO A 73 -10.578 5.390 -5.054 1.00 0.59 H new ATOM 0 HB3 PRO A 73 -9.291 6.393 -4.414 1.00 0.59 H new ATOM 0 HG2 PRO A 73 -9.700 5.398 -7.219 1.00 0.81 H new ATOM 0 HG3 PRO A 73 -9.153 6.971 -6.675 1.00 0.81 H new ATOM 0 HD2 PRO A 73 -7.394 5.140 -7.608 1.00 0.50 H new ATOM 0 HD3 PRO A 73 -6.946 6.230 -6.311 1.00 0.50 H new ATOM 1083 N GLN A 74 -9.533 2.226 -3.823 1.00 0.39 N ATOM 1084 CA GLN A 74 -10.390 1.059 -3.727 1.00 0.42 C ATOM 1085 C GLN A 74 -11.773 1.491 -3.291 1.00 0.38 C ATOM 1086 O GLN A 74 -11.983 2.657 -2.978 1.00 0.49 O ATOM 1087 CB GLN A 74 -9.814 0.061 -2.721 1.00 0.59 C ATOM 1088 CG GLN A 74 -9.927 -1.379 -3.153 1.00 0.72 C ATOM 1089 CD GLN A 74 -9.543 -2.348 -2.053 1.00 0.55 C ATOM 1090 OE1 GLN A 74 -10.087 -3.445 -1.953 1.00 1.08 O ATOM 1091 NE2 GLN A 74 -8.593 -1.959 -1.222 1.00 0.47 N ATOM 0 H GLN A 74 -8.891 2.335 -3.038 1.00 0.39 H new ATOM 0 HA GLN A 74 -10.449 0.574 -4.702 1.00 0.42 H new ATOM 0 HB2 GLN A 74 -8.764 0.297 -2.551 1.00 0.59 H new ATOM 0 HB3 GLN A 74 -10.327 0.185 -1.767 1.00 0.59 H new ATOM 0 HG2 GLN A 74 -10.950 -1.581 -3.469 1.00 0.72 H new ATOM 0 HG3 GLN A 74 -9.287 -1.546 -4.019 1.00 0.72 H new ATOM 0 HE21 GLN A 74 -8.162 -1.041 -1.334 1.00 0.47 H new ATOM 0 HE22 GLN A 74 -8.290 -2.576 -0.469 1.00 0.47 H new ATOM 1100 N VAL A 75 -12.719 0.571 -3.267 1.00 0.41 N ATOM 1101 CA VAL A 75 -14.074 0.932 -2.885 1.00 0.54 C ATOM 1102 C VAL A 75 -14.770 -0.152 -2.076 1.00 0.60 C ATOM 1103 O VAL A 75 -15.629 -0.868 -2.584 1.00 0.78 O ATOM 1104 CB VAL A 75 -14.945 1.314 -4.103 1.00 0.73 C ATOM 1105 CG1 VAL A 75 -14.637 2.731 -4.555 1.00 1.32 C ATOM 1106 CG2 VAL A 75 -14.735 0.344 -5.256 1.00 1.64 C ATOM 0 H VAL A 75 -12.581 -0.412 -3.502 1.00 0.41 H new ATOM 0 HA VAL A 75 -13.965 1.809 -2.247 1.00 0.54 H new ATOM 0 HB VAL A 75 -15.989 1.258 -3.794 1.00 0.73 H new ATOM 0 HG11 VAL A 75 -15.260 2.982 -5.414 1.00 1.32 H new ATOM 0 HG12 VAL A 75 -14.844 3.426 -3.741 1.00 1.32 H new ATOM 0 HG13 VAL A 75 -13.586 2.803 -4.835 1.00 1.32 H new ATOM 0 HG21 VAL A 75 -15.361 0.639 -6.098 1.00 1.64 H new ATOM 0 HG22 VAL A 75 -13.688 0.360 -5.559 1.00 1.64 H new ATOM 0 HG23 VAL A 75 -15.005 -0.663 -4.938 1.00 1.64 H new ATOM 1116 N GLN A 76 -14.371 -0.294 -0.819 1.00 0.66 N ATOM 1117 CA GLN A 76 -15.160 -1.088 0.117 1.00 0.85 C ATOM 1118 C GLN A 76 -15.552 -0.236 1.313 1.00 1.30 C ATOM 1119 O GLN A 76 -16.642 -0.357 1.869 1.00 2.03 O ATOM 1120 CB GLN A 76 -14.424 -2.352 0.574 1.00 1.00 C ATOM 1121 CG GLN A 76 -13.279 -2.086 1.532 1.00 1.47 C ATOM 1122 CD GLN A 76 -12.889 -3.308 2.335 1.00 2.02 C ATOM 1123 OE1 GLN A 76 -12.970 -4.438 1.859 1.00 2.57 O ATOM 1124 NE2 GLN A 76 -12.495 -3.085 3.574 1.00 2.35 N ATOM 0 H GLN A 76 -13.524 0.120 -0.429 1.00 0.66 H new ATOM 0 HA GLN A 76 -16.058 -1.417 -0.405 1.00 0.85 H new ATOM 0 HB2 GLN A 76 -15.137 -3.022 1.054 1.00 1.00 H new ATOM 0 HB3 GLN A 76 -14.038 -2.872 -0.303 1.00 1.00 H new ATOM 0 HG2 GLN A 76 -12.414 -1.736 0.969 1.00 1.47 H new ATOM 0 HG3 GLN A 76 -13.561 -1.284 2.214 1.00 1.47 H new ATOM 0 HE21 GLN A 76 -12.442 -2.130 3.928 1.00 2.35 H new ATOM 0 HE22 GLN A 76 -12.243 -3.868 4.178 1.00 2.35 H new ATOM 1133 N THR A 77 -14.641 0.633 1.684 1.00 1.64 N ATOM 1134 CA THR A 77 -14.851 1.569 2.773 1.00 2.31 C ATOM 1135 C THR A 77 -14.330 2.946 2.365 1.00 2.48 C ATOM 1136 O THR A 77 -14.052 3.802 3.203 1.00 2.97 O ATOM 1137 CB THR A 77 -14.130 1.100 4.054 1.00 2.81 C ATOM 1138 OG1 THR A 77 -14.041 -0.333 4.070 1.00 2.97 O ATOM 1139 CG2 THR A 77 -14.879 1.569 5.295 1.00 3.72 C ATOM 0 H THR A 77 -13.727 0.714 1.239 1.00 1.64 H new ATOM 0 HA THR A 77 -15.919 1.622 2.983 1.00 2.31 H new ATOM 0 HB THR A 77 -13.129 1.531 4.059 1.00 2.81 H new ATOM 0 HG1 THR A 77 -13.581 -0.623 4.885 1.00 2.97 H new ATOM 0 HG21 THR A 77 -14.354 1.228 6.187 1.00 3.72 H new ATOM 0 HG22 THR A 77 -14.931 2.658 5.299 1.00 3.72 H new ATOM 0 HG23 THR A 77 -15.888 1.157 5.288 1.00 3.72 H new ATOM 1147 N ALA A 78 -14.206 3.146 1.058 1.00 2.40 N ATOM 1148 CA ALA A 78 -13.702 4.400 0.517 1.00 2.70 C ATOM 1149 C ALA A 78 -14.858 5.261 0.023 1.00 3.29 C ATOM 1150 O ALA A 78 -15.970 4.764 -0.151 1.00 3.65 O ATOM 1151 CB ALA A 78 -12.706 4.131 -0.605 1.00 2.50 C ATOM 0 H ALA A 78 -14.449 2.452 0.352 1.00 2.40 H new ATOM 0 HA ALA A 78 -13.184 4.943 1.308 1.00 2.70 H new ATOM 0 HB1 ALA A 78 -12.338 5.078 -1.000 1.00 2.50 H new ATOM 0 HB2 ALA A 78 -11.869 3.550 -0.217 1.00 2.50 H new ATOM 0 HB3 ALA A 78 -13.197 3.573 -1.402 1.00 2.50 H new ATOM 1157 N GLY A 79 -14.598 6.541 -0.199 1.00 3.82 N ATOM 1158 CA GLY A 79 -15.645 7.453 -0.614 1.00 4.60 C ATOM 1159 C GLY A 79 -16.102 7.210 -2.037 1.00 4.97 C ATOM 1160 O GLY A 79 -15.430 7.613 -2.987 1.00 5.36 O ATOM 0 H GLY A 79 -13.676 6.966 -0.099 1.00 3.82 H new ATOM 0 HA2 GLY A 79 -16.497 7.352 0.059 1.00 4.60 H new ATOM 0 HA3 GLY A 79 -15.286 8.478 -0.522 1.00 4.60 H new ATOM 1164 N ALA A 80 -17.237 6.533 -2.178 1.00 5.28 N ATOM 1165 CA ALA A 80 -17.805 6.231 -3.488 1.00 6.03 C ATOM 1166 C ALA A 80 -19.204 5.634 -3.358 1.00 6.50 C ATOM 1167 O ALA A 80 -19.709 5.003 -4.284 1.00 6.57 O ATOM 1168 CB ALA A 80 -16.907 5.275 -4.256 1.00 6.59 C ATOM 0 H ALA A 80 -17.786 6.180 -1.394 1.00 5.28 H new ATOM 0 HA ALA A 80 -17.878 7.169 -4.039 1.00 6.03 H new ATOM 0 HB1 ALA A 80 -17.349 5.063 -5.230 1.00 6.59 H new ATOM 0 HB2 ALA A 80 -15.926 5.729 -4.394 1.00 6.59 H new ATOM 0 HB3 ALA A 80 -16.801 4.346 -3.696 1.00 6.59 H new ATOM 1174 N LYS A 81 -19.828 5.828 -2.206 1.00 7.15 N ATOM 1175 CA LYS A 81 -21.174 5.324 -1.985 1.00 7.96 C ATOM 1176 C LYS A 81 -22.185 6.458 -2.079 1.00 8.81 C ATOM 1177 O LYS A 81 -22.093 7.448 -1.349 1.00 9.15 O ATOM 1178 CB LYS A 81 -21.285 4.640 -0.619 1.00 8.47 C ATOM 1179 CG LYS A 81 -22.684 4.125 -0.313 1.00 8.98 C ATOM 1180 CD LYS A 81 -22.776 3.554 1.090 1.00 9.63 C ATOM 1181 CE LYS A 81 -21.941 2.296 1.242 1.00 10.22 C ATOM 1182 NZ LYS A 81 -21.862 1.861 2.659 1.00 10.72 N ATOM 0 H LYS A 81 -19.426 6.328 -1.413 1.00 7.15 H new ATOM 0 HA LYS A 81 -21.390 4.588 -2.759 1.00 7.96 H new ATOM 0 HB2 LYS A 81 -20.583 3.807 -0.580 1.00 8.47 H new ATOM 0 HB3 LYS A 81 -20.987 5.345 0.157 1.00 8.47 H new ATOM 0 HG2 LYS A 81 -23.403 4.937 -0.424 1.00 8.98 H new ATOM 0 HG3 LYS A 81 -22.956 3.357 -1.037 1.00 8.98 H new ATOM 0 HD2 LYS A 81 -22.441 4.301 1.809 1.00 9.63 H new ATOM 0 HD3 LYS A 81 -23.817 3.330 1.324 1.00 9.63 H new ATOM 0 HE2 LYS A 81 -22.372 1.497 0.639 1.00 10.22 H new ATOM 0 HE3 LYS A 81 -20.936 2.477 0.860 1.00 10.22 H new ATOM 0 HZ1 LYS A 81 -21.284 0.999 2.726 1.00 10.72 H new ATOM 0 HZ2 LYS A 81 -21.428 2.614 3.230 1.00 10.72 H new ATOM 0 HZ3 LYS A 81 -22.819 1.665 3.016 1.00 10.72 H new ATOM 1196 N PRO A 82 -23.143 6.344 -3.002 1.00 9.38 N ATOM 1197 CA PRO A 82 -24.230 7.300 -3.143 1.00 10.43 C ATOM 1198 C PRO A 82 -25.364 7.001 -2.169 1.00 11.34 C ATOM 1199 O PRO A 82 -25.298 7.463 -1.010 1.00 11.77 O ATOM 1200 CB PRO A 82 -24.698 7.108 -4.595 1.00 10.82 C ATOM 1201 CG PRO A 82 -23.857 6.005 -5.168 1.00 10.08 C ATOM 1202 CD PRO A 82 -23.241 5.285 -4.005 1.00 9.29 C ATOM 1203 OXT PRO A 82 -26.314 6.290 -2.559 1.00 11.76 O ATOM 0 HA PRO A 82 -23.916 8.321 -2.925 1.00 10.43 H new ATOM 0 HB2 PRO A 82 -25.756 6.849 -4.631 1.00 10.82 H new ATOM 0 HB3 PRO A 82 -24.576 8.027 -5.167 1.00 10.82 H new ATOM 0 HG2 PRO A 82 -24.465 5.326 -5.766 1.00 10.08 H new ATOM 0 HG3 PRO A 82 -23.087 6.407 -5.826 1.00 10.08 H new ATOM 0 HD2 PRO A 82 -23.862 4.457 -3.663 1.00 9.29 H new ATOM 0 HD3 PRO A 82 -22.265 4.869 -4.254 1.00 9.29 H new TER 1211 PRO A 82