USER MOD reduce.3.24.130724 H: found=0, std=0, add=775, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 770 hydrogens (30 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 NoAdj-H: A 39 HIS HE2 : A 39 HIS NE2 : A 95 HEMFE :(H bumps) USER MOD NoAdj-H: A 63 HIS HE2 : A 63 HIS NE2 : A 95 HEMFE :(H bumps) USER MOD Set 1.1: A 49 GLN : amide:sc= -0.22 K(o=-0.45,f=-3.1) USER MOD Set 1.2: A 57 ASN :FLIP amide:sc= -0.23 F(o=-3.1,f=-0.45) USER MOD Set 2.1: A 30 TYR OH : rot 180:sc= 0.366 USER MOD Set 2.2: A 71 SER OG : rot 111:sc= 1.23 USER MOD Single : A 1 ASP N :NH3+ 160:sc= 1.23 (180deg=0.354) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0532 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HE2:sc= -8.9! C(o=-8.9!,f=-9.7!) USER MOD Single : A 16 ASN : amide:sc= -0.606 K(o=-0.61,f=-3.9!) USER MOD Single : A 17 HIS : no HD1:sc= -2.88! C(o=-2.9!,f=-3.3!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 75:sc= 0.21 USER MOD Single : A 21 THR OG1 : rot 38:sc= 0.464 USER MOD Single : A 26 HIS : no HD1:sc= -0.146 K(o=-0.15,f=-2.5!) USER MOD Single : A 27 HIS : no HD1:sc= -0.212 X(o=-0.21,f=-0.055) USER MOD Single : A 28 LYS NZ :NH3+ 165:sc= 0.172 (180deg=0.0553) USER MOD Single : A 33 THR OG1 : rot -79:sc= -0.604 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot 76:sc= -0.0811 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 80 HIS : no HD1:sc= -4.56! C(o=-4.6!,f=-4.2!) USER MOD Single : A 85 SER OG : rot 180:sc= 0 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 SER OG : rot 180:sc= 0 USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 93 THR OG1 : rot 180:sc= 0 USER MOD Single : A 95 HEM CMA :methyl -30:sc= -5.61! (180deg=-6.77!) USER MOD Single : A 95 HEM CMB :methyl -30:sc= -7.76! (180deg=-7.93!) USER MOD Single : A 95 HEM CMC :methyl 150:sc= -7.23! (180deg=-7.23!) USER MOD Single : A 95 HEM CMD :methyl -30:sc= -0.184 (180deg=-0.21) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -19.697 -7.564 10.697 1.00 10.28 N ATOM 2 CA ASP A 1 -20.182 -7.447 9.338 1.00 9.56 C ATOM 3 C ASP A 1 -18.958 -7.899 8.580 1.00 8.58 C ATOM 4 O ASP A 1 -17.942 -8.297 9.159 1.00 8.83 O ATOM 5 CB ASP A 1 -21.421 -8.331 9.035 1.00 10.80 C ATOM 6 CG ASP A 1 -21.803 -9.376 10.095 1.00 12.39 C ATOM 7 OD1 ASP A 1 -20.866 -9.887 10.751 1.00 12.80 O ATOM 8 OD2 ASP A 1 -23.015 -9.610 10.257 1.00 13.41 O ATOM 0 H1 ASP A 1 -20.285 -6.982 11.327 1.00 10.28 H new ATOM 0 H2 ASP A 1 -19.746 -8.558 10.999 1.00 10.28 H new ATOM 0 H3 ASP A 1 -18.711 -7.236 10.743 1.00 10.28 H new ATOM 0 HA ASP A 1 -20.547 -6.451 9.085 1.00 9.56 H new ATOM 0 HB2 ASP A 1 -22.277 -7.674 8.881 1.00 10.80 H new ATOM 0 HB3 ASP A 1 -21.245 -8.851 8.093 1.00 10.80 H new ATOM 15 N LYS A 2 -19.019 -7.848 7.280 1.00 7.84 N ATOM 16 CA LYS A 2 -17.875 -8.318 6.550 1.00 7.29 C ATOM 17 C LYS A 2 -17.903 -7.592 5.234 1.00 6.20 C ATOM 18 O LYS A 2 -18.334 -8.135 4.223 1.00 6.56 O ATOM 19 CB LYS A 2 -17.924 -9.851 6.451 1.00 8.56 C ATOM 20 CG LYS A 2 -16.858 -10.483 7.359 1.00 9.57 C ATOM 21 CD LYS A 2 -16.746 -11.981 7.083 1.00 11.14 C ATOM 22 CE LYS A 2 -15.593 -12.581 7.892 1.00 12.54 C ATOM 23 NZ LYS A 2 -15.985 -12.800 9.300 1.00 13.62 N ATOM 0 H LYS A 2 -19.804 -7.505 6.726 1.00 7.84 H new ATOM 0 HA LYS A 2 -16.922 -8.107 7.035 1.00 7.29 H new ATOM 0 HB2 LYS A 2 -18.913 -10.208 6.738 1.00 8.56 H new ATOM 0 HB3 LYS A 2 -17.761 -10.160 5.419 1.00 8.56 H new ATOM 0 HG2 LYS A 2 -15.895 -10.002 7.189 1.00 9.57 H new ATOM 0 HG3 LYS A 2 -17.117 -10.317 8.405 1.00 9.57 H new ATOM 0 HD2 LYS A 2 -17.681 -12.478 7.344 1.00 11.14 H new ATOM 0 HD3 LYS A 2 -16.581 -12.151 6.019 1.00 11.14 H new ATOM 0 HE2 LYS A 2 -15.286 -13.527 7.446 1.00 12.54 H new ATOM 0 HE3 LYS A 2 -14.731 -11.915 7.851 1.00 12.54 H new ATOM 0 HZ1 LYS A 2 -15.184 -13.207 9.824 1.00 13.62 H new ATOM 0 HZ2 LYS A 2 -16.255 -11.893 9.730 1.00 13.62 H new ATOM 0 HZ3 LYS A 2 -16.792 -13.455 9.338 1.00 13.62 H new ATOM 37 N ASP A 3 -17.491 -6.332 5.271 1.00 5.32 N ATOM 38 CA ASP A 3 -17.457 -5.506 4.085 1.00 4.48 C ATOM 39 C ASP A 3 -16.201 -4.660 4.094 1.00 3.48 C ATOM 40 O ASP A 3 -15.661 -4.340 5.152 1.00 3.84 O ATOM 41 CB ASP A 3 -18.687 -4.599 4.000 1.00 4.95 C ATOM 42 CG ASP A 3 -18.666 -3.451 5.017 1.00 5.20 C ATOM 43 OD1 ASP A 3 -18.413 -3.742 6.209 1.00 6.04 O ATOM 44 OD2 ASP A 3 -18.945 -2.310 4.590 1.00 5.40 O ATOM 0 H ASP A 3 -17.175 -5.862 6.119 1.00 5.32 H new ATOM 0 HA ASP A 3 -17.460 -6.161 3.214 1.00 4.48 H new ATOM 0 HB2 ASP A 3 -18.754 -4.183 2.995 1.00 4.95 H new ATOM 0 HB3 ASP A 3 -19.584 -5.199 4.158 1.00 4.95 H new ATOM 49 N VAL A 4 -15.710 -4.315 2.905 1.00 2.48 N ATOM 50 CA VAL A 4 -14.508 -3.526 2.773 1.00 1.78 C ATOM 51 C VAL A 4 -14.811 -2.368 1.837 1.00 1.34 C ATOM 52 O VAL A 4 -15.842 -1.713 1.946 1.00 1.77 O ATOM 53 CB VAL A 4 -13.338 -4.407 2.303 1.00 1.64 C ATOM 54 CG1 VAL A 4 -12.006 -3.719 2.628 1.00 2.24 C ATOM 55 CG2 VAL A 4 -13.380 -5.796 2.937 1.00 2.10 C ATOM 0 H VAL A 4 -16.138 -4.577 2.017 1.00 2.48 H new ATOM 0 HA VAL A 4 -14.195 -3.113 3.732 1.00 1.78 H new ATOM 0 HB VAL A 4 -13.431 -4.536 1.225 1.00 1.64 H new ATOM 0 HG11 VAL A 4 -11.181 -4.347 2.293 1.00 2.24 H new ATOM 0 HG12 VAL A 4 -11.960 -2.757 2.118 1.00 2.24 H new ATOM 0 HG13 VAL A 4 -11.930 -3.563 3.704 1.00 2.24 H new ATOM 0 HG21 VAL A 4 -12.536 -6.385 2.578 1.00 2.10 H new ATOM 0 HG22 VAL A 4 -13.322 -5.703 4.021 1.00 2.10 H new ATOM 0 HG23 VAL A 4 -14.311 -6.292 2.664 1.00 2.10 H new ATOM 65 N LYS A 5 -13.896 -2.101 0.915 1.00 0.95 N ATOM 66 CA LYS A 5 -14.042 -1.035 -0.047 1.00 0.62 C ATOM 67 C LYS A 5 -13.985 -1.577 -1.444 1.00 0.77 C ATOM 68 O LYS A 5 -14.804 -1.153 -2.243 1.00 1.90 O ATOM 69 CB LYS A 5 -12.988 0.041 0.183 1.00 0.85 C ATOM 70 CG LYS A 5 -13.647 1.395 0.455 1.00 1.27 C ATOM 71 CD LYS A 5 -14.136 1.471 1.905 1.00 2.05 C ATOM 72 CE LYS A 5 -14.360 2.928 2.317 1.00 2.71 C ATOM 73 NZ LYS A 5 -14.984 3.007 3.654 1.00 3.92 N ATOM 0 H LYS A 5 -13.027 -2.627 0.819 1.00 0.95 H new ATOM 0 HA LYS A 5 -15.019 -0.572 0.087 1.00 0.62 H new ATOM 0 HB2 LYS A 5 -12.355 -0.237 1.026 1.00 0.85 H new ATOM 0 HB3 LYS A 5 -12.340 0.115 -0.691 1.00 0.85 H new ATOM 0 HG2 LYS A 5 -12.935 2.198 0.262 1.00 1.27 H new ATOM 0 HG3 LYS A 5 -14.485 1.542 -0.226 1.00 1.27 H new ATOM 0 HD2 LYS A 5 -15.064 0.909 2.012 1.00 2.05 H new ATOM 0 HD3 LYS A 5 -13.404 1.008 2.567 1.00 2.05 H new ATOM 0 HE2 LYS A 5 -13.408 3.459 2.323 1.00 2.71 H new ATOM 0 HE3 LYS A 5 -14.997 3.424 1.584 1.00 2.71 H new ATOM 0 HZ1 LYS A 5 -15.126 4.004 3.912 1.00 3.92 H new ATOM 0 HZ2 LYS A 5 -15.902 2.519 3.638 1.00 3.92 H new ATOM 0 HZ3 LYS A 5 -14.363 2.553 4.354 1.00 3.92 H new ATOM 87 N TYR A 6 -13.098 -2.545 -1.693 1.00 0.77 N ATOM 88 CA TYR A 6 -12.971 -3.208 -2.965 1.00 0.63 C ATOM 89 C TYR A 6 -12.777 -2.202 -4.091 1.00 0.55 C ATOM 90 O TYR A 6 -13.729 -1.618 -4.594 1.00 0.70 O ATOM 91 CB TYR A 6 -14.216 -4.050 -3.185 1.00 0.74 C ATOM 92 CG TYR A 6 -14.478 -5.095 -2.123 1.00 1.01 C ATOM 93 CD1 TYR A 6 -13.593 -6.174 -1.975 1.00 1.95 C ATOM 94 CD2 TYR A 6 -15.613 -4.990 -1.296 1.00 2.29 C ATOM 95 CE1 TYR A 6 -13.843 -7.157 -1.002 1.00 2.17 C ATOM 96 CE2 TYR A 6 -15.863 -5.966 -0.317 1.00 2.66 C ATOM 97 CZ TYR A 6 -14.976 -7.054 -0.172 1.00 1.94 C ATOM 98 OH TYR A 6 -15.197 -7.989 0.790 1.00 2.47 O ATOM 0 H TYR A 6 -12.441 -2.886 -0.992 1.00 0.77 H new ATOM 0 HA TYR A 6 -12.089 -3.849 -2.964 1.00 0.63 H new ATOM 0 HB2 TYR A 6 -15.079 -3.387 -3.241 1.00 0.74 H new ATOM 0 HB3 TYR A 6 -14.133 -4.548 -4.151 1.00 0.74 H new ATOM 0 HD1 TYR A 6 -12.721 -6.249 -2.608 1.00 1.95 H new ATOM 0 HD2 TYR A 6 -16.292 -4.158 -1.415 1.00 2.29 H new ATOM 0 HE1 TYR A 6 -13.166 -7.991 -0.891 1.00 2.17 H new ATOM 0 HE2 TYR A 6 -16.730 -5.884 0.322 1.00 2.66 H new ATOM 0 HH TYR A 6 -16.020 -7.771 1.275 1.00 2.47 H new ATOM 108 N TYR A 7 -11.538 -2.005 -4.525 1.00 0.40 N ATOM 109 CA TYR A 7 -11.243 -1.059 -5.565 1.00 0.35 C ATOM 110 C TYR A 7 -10.711 -1.771 -6.795 1.00 0.39 C ATOM 111 O TYR A 7 -10.205 -2.892 -6.721 1.00 0.43 O ATOM 112 CB TYR A 7 -10.190 -0.114 -5.006 1.00 0.32 C ATOM 113 CG TYR A 7 -10.756 1.078 -4.266 1.00 0.41 C ATOM 114 CD1 TYR A 7 -11.667 1.940 -4.901 1.00 1.83 C ATOM 115 CD2 TYR A 7 -10.388 1.317 -2.933 1.00 1.61 C ATOM 116 CE1 TYR A 7 -12.174 3.068 -4.231 1.00 1.92 C ATOM 117 CE2 TYR A 7 -10.935 2.412 -2.240 1.00 1.63 C ATOM 118 CZ TYR A 7 -11.813 3.300 -2.890 1.00 0.76 C ATOM 119 OH TYR A 7 -12.246 4.410 -2.232 1.00 0.96 O ATOM 0 H TYR A 7 -10.723 -2.498 -4.161 1.00 0.40 H new ATOM 0 HA TYR A 7 -12.139 -0.517 -5.866 1.00 0.35 H new ATOM 0 HB2 TYR A 7 -9.540 -0.671 -4.331 1.00 0.32 H new ATOM 0 HB3 TYR A 7 -9.567 0.244 -5.826 1.00 0.32 H new ATOM 0 HD1 TYR A 7 -11.981 1.734 -5.914 1.00 1.83 H new ATOM 0 HD2 TYR A 7 -9.686 0.661 -2.440 1.00 1.61 H new ATOM 0 HE1 TYR A 7 -12.836 3.752 -4.742 1.00 1.92 H new ATOM 0 HE2 TYR A 7 -10.680 2.573 -1.203 1.00 1.63 H new ATOM 0 HH TYR A 7 -11.899 4.403 -1.315 1.00 0.96 H new ATOM 129 N THR A 8 -10.809 -1.098 -7.934 1.00 0.42 N ATOM 130 CA THR A 8 -10.368 -1.649 -9.198 1.00 0.48 C ATOM 131 C THR A 8 -8.949 -1.210 -9.482 1.00 0.48 C ATOM 132 O THR A 8 -8.545 -0.131 -9.073 1.00 0.49 O ATOM 133 CB THR A 8 -11.325 -1.158 -10.290 1.00 0.57 C ATOM 134 OG1 THR A 8 -11.664 0.186 -10.014 1.00 0.77 O ATOM 135 CG2 THR A 8 -12.608 -1.971 -10.275 1.00 0.71 C ATOM 0 H THR A 8 -11.196 -0.157 -8.002 1.00 0.42 H new ATOM 0 HA THR A 8 -10.378 -2.739 -9.168 1.00 0.48 H new ATOM 0 HB THR A 8 -10.838 -1.259 -11.260 1.00 0.57 H new ATOM 0 HG1 THR A 8 -12.275 0.518 -10.705 1.00 0.77 H new ATOM 0 HG21 THR A 8 -13.277 -1.610 -11.056 1.00 0.71 H new ATOM 0 HG22 THR A 8 -12.376 -3.021 -10.453 1.00 0.71 H new ATOM 0 HG23 THR A 8 -13.094 -1.866 -9.305 1.00 0.71 H new ATOM 143 N LEU A 9 -8.189 -2.030 -10.207 1.00 0.52 N ATOM 144 CA LEU A 9 -6.799 -1.739 -10.512 1.00 0.54 C ATOM 145 C LEU A 9 -6.662 -0.314 -10.986 1.00 0.51 C ATOM 146 O LEU A 9 -5.986 0.454 -10.324 1.00 0.57 O ATOM 147 CB LEU A 9 -6.236 -2.705 -11.551 1.00 0.67 C ATOM 148 CG LEU A 9 -6.022 -4.131 -11.027 1.00 0.67 C ATOM 149 CD1 LEU A 9 -5.680 -4.160 -9.533 1.00 0.85 C ATOM 150 CD2 LEU A 9 -7.244 -5.000 -11.313 1.00 0.91 C ATOM 0 H LEU A 9 -8.524 -2.911 -10.596 1.00 0.52 H new ATOM 0 HA LEU A 9 -6.220 -1.869 -9.598 1.00 0.54 H new ATOM 0 HB2 LEU A 9 -6.914 -2.740 -12.404 1.00 0.67 H new ATOM 0 HB3 LEU A 9 -5.285 -2.316 -11.915 1.00 0.67 H new ATOM 0 HG LEU A 9 -5.164 -4.540 -11.561 1.00 0.67 H new ATOM 0 HD11 LEU A 9 -5.538 -5.192 -9.212 1.00 0.85 H new ATOM 0 HD12 LEU A 9 -4.763 -3.597 -9.359 1.00 0.85 H new ATOM 0 HD13 LEU A 9 -6.495 -3.712 -8.964 1.00 0.85 H new ATOM 0 HD21 LEU A 9 -7.071 -6.007 -10.933 1.00 0.91 H new ATOM 0 HD22 LEU A 9 -8.118 -4.572 -10.822 1.00 0.91 H new ATOM 0 HD23 LEU A 9 -7.417 -5.042 -12.388 1.00 0.91 H new ATOM 162 N GLU A 10 -7.346 0.045 -12.070 1.00 0.61 N ATOM 163 CA GLU A 10 -7.320 1.401 -12.608 1.00 0.64 C ATOM 164 C GLU A 10 -7.462 2.435 -11.499 1.00 0.57 C ATOM 165 O GLU A 10 -6.723 3.417 -11.472 1.00 0.59 O ATOM 166 CB GLU A 10 -8.453 1.576 -13.626 1.00 0.74 C ATOM 167 CG GLU A 10 -7.932 1.362 -15.048 1.00 1.31 C ATOM 168 CD GLU A 10 -9.075 1.004 -15.996 1.00 1.80 C ATOM 169 OE1 GLU A 10 -9.404 -0.201 -16.047 1.00 2.88 O ATOM 170 OE2 GLU A 10 -9.603 1.937 -16.639 1.00 2.28 O ATOM 0 H GLU A 10 -7.934 -0.598 -12.600 1.00 0.61 H new ATOM 0 HA GLU A 10 -6.358 1.555 -13.098 1.00 0.64 H new ATOM 0 HB2 GLU A 10 -9.253 0.866 -13.415 1.00 0.74 H new ATOM 0 HB3 GLU A 10 -8.881 2.575 -13.535 1.00 0.74 H new ATOM 0 HG2 GLU A 10 -7.433 2.266 -15.397 1.00 1.31 H new ATOM 0 HG3 GLU A 10 -7.188 0.566 -15.051 1.00 1.31 H new ATOM 177 N GLU A 11 -8.375 2.181 -10.563 1.00 0.57 N ATOM 178 CA GLU A 11 -8.577 3.047 -9.423 1.00 0.55 C ATOM 179 C GLU A 11 -7.304 3.167 -8.603 1.00 0.45 C ATOM 180 O GLU A 11 -6.850 4.256 -8.310 1.00 0.45 O ATOM 181 CB GLU A 11 -9.705 2.535 -8.525 1.00 0.61 C ATOM 182 CG GLU A 11 -10.073 3.584 -7.486 1.00 0.97 C ATOM 183 CD GLU A 11 -10.470 4.917 -8.133 1.00 1.02 C ATOM 184 OE1 GLU A 11 -9.589 5.723 -8.502 1.00 2.17 O ATOM 185 OE2 GLU A 11 -11.687 5.093 -8.355 1.00 1.53 O ATOM 0 H GLU A 11 -8.990 1.368 -10.582 1.00 0.57 H new ATOM 0 HA GLU A 11 -8.853 4.027 -9.811 1.00 0.55 H new ATOM 0 HB2 GLU A 11 -10.578 2.291 -9.130 1.00 0.61 H new ATOM 0 HB3 GLU A 11 -9.395 1.616 -8.029 1.00 0.61 H new ATOM 0 HG2 GLU A 11 -10.898 3.217 -6.876 1.00 0.97 H new ATOM 0 HG3 GLU A 11 -9.228 3.743 -6.816 1.00 0.97 H new ATOM 192 N ILE A 12 -6.665 2.060 -8.243 1.00 0.40 N ATOM 193 CA ILE A 12 -5.410 2.096 -7.521 1.00 0.40 C ATOM 194 C ILE A 12 -4.354 2.872 -8.294 1.00 0.40 C ATOM 195 O ILE A 12 -3.593 3.642 -7.720 1.00 0.42 O ATOM 196 CB ILE A 12 -4.944 0.668 -7.249 1.00 0.50 C ATOM 197 CG1 ILE A 12 -5.923 -0.002 -6.283 1.00 0.50 C ATOM 198 CG2 ILE A 12 -3.519 0.656 -6.683 1.00 0.69 C ATOM 199 CD1 ILE A 12 -6.502 -1.291 -6.865 1.00 0.74 C ATOM 0 H ILE A 12 -7.004 1.119 -8.445 1.00 0.40 H new ATOM 0 HA ILE A 12 -5.562 2.611 -6.573 1.00 0.40 H new ATOM 0 HB ILE A 12 -4.926 0.110 -8.185 1.00 0.50 H new ATOM 0 HG12 ILE A 12 -5.414 -0.223 -5.345 1.00 0.50 H new ATOM 0 HG13 ILE A 12 -6.734 0.688 -6.050 1.00 0.50 H new ATOM 0 HG21 ILE A 12 -3.210 -0.373 -6.498 1.00 0.69 H new ATOM 0 HG22 ILE A 12 -2.839 1.116 -7.400 1.00 0.69 H new ATOM 0 HG23 ILE A 12 -3.494 1.216 -5.748 1.00 0.69 H new ATOM 0 HD11 ILE A 12 -7.192 -1.736 -6.148 1.00 0.74 H new ATOM 0 HD12 ILE A 12 -7.034 -1.066 -7.789 1.00 0.74 H new ATOM 0 HD13 ILE A 12 -5.693 -1.992 -7.073 1.00 0.74 H new ATOM 211 N LYS A 13 -4.321 2.717 -9.614 1.00 0.42 N ATOM 212 CA LYS A 13 -3.398 3.456 -10.462 1.00 0.45 C ATOM 213 C LYS A 13 -3.782 4.928 -10.536 1.00 0.47 C ATOM 214 O LYS A 13 -3.021 5.741 -11.054 1.00 0.79 O ATOM 215 CB LYS A 13 -3.358 2.815 -11.860 1.00 0.63 C ATOM 216 CG LYS A 13 -3.188 1.290 -11.781 1.00 1.01 C ATOM 217 CD LYS A 13 -1.960 0.902 -10.972 1.00 1.98 C ATOM 218 CE LYS A 13 -0.686 1.232 -11.749 1.00 2.94 C ATOM 219 NZ LYS A 13 -0.331 0.119 -12.650 1.00 3.22 N ATOM 0 H LYS A 13 -4.932 2.078 -10.122 1.00 0.42 H new ATOM 0 HA LYS A 13 -2.400 3.407 -10.027 1.00 0.45 H new ATOM 0 HB2 LYS A 13 -4.278 3.051 -12.395 1.00 0.63 H new ATOM 0 HB3 LYS A 13 -2.536 3.244 -12.434 1.00 0.63 H new ATOM 0 HG2 LYS A 13 -4.076 0.848 -11.329 1.00 1.01 H new ATOM 0 HG3 LYS A 13 -3.105 0.880 -12.788 1.00 1.01 H new ATOM 0 HD2 LYS A 13 -1.961 1.433 -10.020 1.00 1.98 H new ATOM 0 HD3 LYS A 13 -1.989 -0.163 -10.743 1.00 1.98 H new ATOM 0 HE2 LYS A 13 -0.831 2.144 -12.327 1.00 2.94 H new ATOM 0 HE3 LYS A 13 0.132 1.421 -11.055 1.00 2.94 H new ATOM 0 HZ1 LYS A 13 0.537 0.358 -13.171 1.00 3.22 H new ATOM 0 HZ2 LYS A 13 -0.173 -0.743 -12.091 1.00 3.22 H new ATOM 0 HZ3 LYS A 13 -1.106 -0.043 -13.324 1.00 3.22 H new ATOM 233 N LYS A 14 -4.941 5.279 -9.998 1.00 0.48 N ATOM 234 CA LYS A 14 -5.418 6.637 -9.895 1.00 0.56 C ATOM 235 C LYS A 14 -4.897 7.282 -8.618 1.00 0.57 C ATOM 236 O LYS A 14 -4.894 8.507 -8.522 1.00 0.84 O ATOM 237 CB LYS A 14 -6.956 6.663 -9.961 1.00 0.68 C ATOM 238 CG LYS A 14 -7.406 7.494 -11.159 1.00 1.05 C ATOM 239 CD LYS A 14 -8.922 7.692 -11.125 1.00 1.84 C ATOM 240 CE LYS A 14 -9.418 8.215 -12.476 1.00 2.71 C ATOM 241 NZ LYS A 14 -10.834 8.627 -12.390 1.00 3.49 N ATOM 0 H LYS A 14 -5.593 4.597 -9.610 1.00 0.48 H new ATOM 0 HA LYS A 14 -5.039 7.218 -10.736 1.00 0.56 H new ATOM 0 HB2 LYS A 14 -7.343 5.648 -10.045 1.00 0.68 H new ATOM 0 HB3 LYS A 14 -7.362 7.084 -9.041 1.00 0.68 H new ATOM 0 HG2 LYS A 14 -6.905 8.462 -11.148 1.00 1.05 H new ATOM 0 HG3 LYS A 14 -7.118 6.996 -12.085 1.00 1.05 H new ATOM 0 HD2 LYS A 14 -9.414 6.748 -10.889 1.00 1.84 H new ATOM 0 HD3 LYS A 14 -9.187 8.395 -10.335 1.00 1.84 H new ATOM 0 HE2 LYS A 14 -8.807 9.061 -12.790 1.00 2.71 H new ATOM 0 HE3 LYS A 14 -9.305 7.441 -13.235 1.00 2.71 H new ATOM 0 HZ1 LYS A 14 -11.150 8.978 -13.316 1.00 3.49 H new ATOM 0 HZ2 LYS A 14 -11.416 7.812 -12.112 1.00 3.49 H new ATOM 0 HZ3 LYS A 14 -10.934 9.382 -11.681 1.00 3.49 H new ATOM 255 N HIS A 15 -4.398 6.490 -7.664 1.00 0.61 N ATOM 256 CA HIS A 15 -3.875 6.998 -6.416 1.00 0.77 C ATOM 257 C HIS A 15 -2.441 6.515 -6.256 1.00 1.34 C ATOM 258 O HIS A 15 -2.156 5.367 -5.930 1.00 2.95 O ATOM 259 CB HIS A 15 -4.754 6.578 -5.241 1.00 0.89 C ATOM 260 CG HIS A 15 -6.211 6.473 -5.561 1.00 0.95 C ATOM 261 ND1 HIS A 15 -7.103 7.515 -5.599 1.00 1.43 N ATOM 262 CD2 HIS A 15 -6.892 5.341 -5.880 1.00 0.94 C ATOM 263 CE1 HIS A 15 -8.302 7.009 -5.928 1.00 1.62 C ATOM 264 NE2 HIS A 15 -8.226 5.686 -6.043 1.00 1.26 N ATOM 0 H HIS A 15 -4.350 5.475 -7.747 1.00 0.61 H new ATOM 0 HA HIS A 15 -3.880 8.088 -6.429 1.00 0.77 H new ATOM 0 HB2 HIS A 15 -4.406 5.614 -4.870 1.00 0.89 H new ATOM 0 HB3 HIS A 15 -4.624 7.296 -4.432 1.00 0.89 H new ATOM 0 HD1 HIS A 15 -6.893 8.495 -5.411 1.00 1.43 H new ATOM 0 HD2 HIS A 15 -6.471 4.352 -5.987 1.00 0.94 H new ATOM 0 HE1 HIS A 15 -9.199 7.592 -6.078 1.00 1.62 H new ATOM 272 N ASN A 16 -1.506 7.408 -6.530 1.00 0.67 N ATOM 273 CA ASN A 16 -0.089 7.130 -6.400 1.00 0.88 C ATOM 274 C ASN A 16 0.725 8.415 -6.301 1.00 1.13 C ATOM 275 O ASN A 16 1.850 8.488 -6.788 1.00 1.72 O ATOM 276 CB ASN A 16 0.389 6.325 -7.608 1.00 0.89 C ATOM 277 CG ASN A 16 0.082 7.031 -8.917 1.00 1.13 C ATOM 278 OD1 ASN A 16 0.006 8.251 -9.011 1.00 2.35 O ATOM 279 ND2 ASN A 16 -0.138 6.240 -9.950 1.00 1.70 N ATOM 0 H ASN A 16 -1.712 8.354 -6.852 1.00 0.67 H new ATOM 0 HA ASN A 16 0.058 6.559 -5.483 1.00 0.88 H new ATOM 0 HB2 ASN A 16 1.463 6.156 -7.530 1.00 0.89 H new ATOM 0 HB3 ASN A 16 -0.089 5.345 -7.603 1.00 0.89 H new ATOM 0 HD21 ASN A 16 -0.379 6.640 -10.857 1.00 1.70 H new ATOM 0 HD22 ASN A 16 -0.067 5.228 -9.842 1.00 1.70 H new ATOM 286 N HIS A 17 0.153 9.455 -5.710 1.00 0.87 N ATOM 287 CA HIS A 17 0.811 10.722 -5.549 1.00 1.26 C ATOM 288 C HIS A 17 0.946 11.062 -4.076 1.00 1.39 C ATOM 289 O HIS A 17 0.445 10.361 -3.205 1.00 2.42 O ATOM 290 CB HIS A 17 0.047 11.773 -6.355 1.00 1.36 C ATOM 291 CG HIS A 17 -1.445 11.799 -6.114 1.00 1.62 C ATOM 292 ND1 HIS A 17 -2.097 12.727 -5.339 1.00 3.22 N ATOM 293 CD2 HIS A 17 -2.398 10.970 -6.654 1.00 1.50 C ATOM 294 CE1 HIS A 17 -3.413 12.472 -5.411 1.00 4.09 C ATOM 295 NE2 HIS A 17 -3.642 11.409 -6.197 1.00 2.98 N ATOM 0 H HIS A 17 -0.792 9.431 -5.328 1.00 0.87 H new ATOM 0 HA HIS A 17 1.829 10.687 -5.937 1.00 1.26 H new ATOM 0 HB2 HIS A 17 0.455 12.756 -6.122 1.00 1.36 H new ATOM 0 HB3 HIS A 17 0.226 11.597 -7.416 1.00 1.36 H new ATOM 0 HD2 HIS A 17 -2.218 10.132 -7.311 1.00 1.50 H new ATOM 0 HE1 HIS A 17 -4.179 13.042 -4.907 1.00 4.09 H new ATOM 0 HE2 HIS A 17 -4.550 11.000 -6.418 1.00 2.98 H new ATOM 303 N SER A 18 1.646 12.155 -3.774 1.00 1.30 N ATOM 304 CA SER A 18 1.848 12.585 -2.394 1.00 1.31 C ATOM 305 C SER A 18 0.508 12.686 -1.669 1.00 1.20 C ATOM 306 O SER A 18 0.384 12.332 -0.498 1.00 2.30 O ATOM 307 CB SER A 18 2.546 13.948 -2.383 1.00 1.50 C ATOM 308 OG SER A 18 2.987 14.287 -1.086 1.00 2.48 O ATOM 0 H SER A 18 2.083 12.759 -4.470 1.00 1.30 H new ATOM 0 HA SER A 18 2.469 11.851 -1.880 1.00 1.31 H new ATOM 0 HB2 SER A 18 3.396 13.929 -3.065 1.00 1.50 H new ATOM 0 HB3 SER A 18 1.861 14.713 -2.748 1.00 1.50 H new ATOM 0 HG SER A 18 3.430 15.161 -1.109 1.00 2.48 H new ATOM 314 N LYS A 19 -0.527 13.095 -2.402 1.00 0.94 N ATOM 315 CA LYS A 19 -1.876 13.191 -1.876 1.00 1.10 C ATOM 316 C LYS A 19 -2.679 11.922 -2.142 1.00 1.37 C ATOM 317 O LYS A 19 -3.886 11.991 -2.357 1.00 2.38 O ATOM 318 CB LYS A 19 -2.556 14.465 -2.402 1.00 1.42 C ATOM 319 CG LYS A 19 -2.584 15.528 -1.300 1.00 2.18 C ATOM 320 CD LYS A 19 -1.448 16.534 -1.494 1.00 3.25 C ATOM 321 CE LYS A 19 -0.959 17.064 -0.143 1.00 4.46 C ATOM 322 NZ LYS A 19 -0.714 18.520 -0.197 1.00 5.49 N ATOM 0 H LYS A 19 -0.446 13.369 -3.381 1.00 0.94 H new ATOM 0 HA LYS A 19 -1.827 13.277 -0.790 1.00 1.10 H new ATOM 0 HB2 LYS A 19 -2.019 14.843 -3.272 1.00 1.42 H new ATOM 0 HB3 LYS A 19 -3.571 14.239 -2.728 1.00 1.42 H new ATOM 0 HG2 LYS A 19 -3.543 16.047 -1.312 1.00 2.18 H new ATOM 0 HG3 LYS A 19 -2.492 15.051 -0.324 1.00 2.18 H new ATOM 0 HD2 LYS A 19 -0.622 16.060 -2.025 1.00 3.25 H new ATOM 0 HD3 LYS A 19 -1.791 17.363 -2.113 1.00 3.25 H new ATOM 0 HE2 LYS A 19 -1.700 16.846 0.626 1.00 4.46 H new ATOM 0 HE3 LYS A 19 -0.042 16.549 0.142 1.00 4.46 H new ATOM 0 HZ1 LYS A 19 -0.384 18.851 0.732 1.00 5.49 H new ATOM 0 HZ2 LYS A 19 0.010 18.724 -0.915 1.00 5.49 H new ATOM 0 HZ3 LYS A 19 -1.596 19.011 -0.446 1.00 5.49 H new ATOM 336 N SER A 20 -2.013 10.772 -2.152 1.00 0.88 N ATOM 337 CA SER A 20 -2.603 9.465 -2.396 1.00 1.07 C ATOM 338 C SER A 20 -1.547 8.414 -2.729 1.00 1.03 C ATOM 339 O SER A 20 -1.281 8.125 -3.883 1.00 1.68 O ATOM 340 CB SER A 20 -3.620 9.558 -3.532 1.00 1.45 C ATOM 341 OG SER A 20 -4.938 9.456 -3.038 1.00 1.71 O ATOM 0 H SER A 20 -1.008 10.726 -1.983 1.00 0.88 H new ATOM 0 HA SER A 20 -3.102 9.152 -1.479 1.00 1.07 H new ATOM 0 HB2 SER A 20 -3.497 10.504 -4.059 1.00 1.45 H new ATOM 0 HB3 SER A 20 -3.436 8.764 -4.256 1.00 1.45 H new ATOM 0 HG SER A 20 -5.190 10.297 -2.602 1.00 1.71 H new ATOM 347 N THR A 21 -0.947 7.778 -1.742 1.00 0.60 N ATOM 348 CA THR A 21 0.111 6.817 -1.925 1.00 0.55 C ATOM 349 C THR A 21 -0.482 5.456 -1.620 1.00 0.55 C ATOM 350 O THR A 21 -0.316 4.907 -0.530 1.00 0.68 O ATOM 351 CB THR A 21 1.311 7.220 -1.068 1.00 0.47 C ATOM 352 OG1 THR A 21 1.985 8.263 -1.752 1.00 0.81 O ATOM 353 CG2 THR A 21 2.297 6.070 -0.866 1.00 0.56 C ATOM 0 H THR A 21 -1.193 7.924 -0.763 1.00 0.60 H new ATOM 0 HA THR A 21 0.501 6.780 -2.942 1.00 0.55 H new ATOM 0 HB THR A 21 0.949 7.523 -0.085 1.00 0.47 H new ATOM 0 HG1 THR A 21 1.329 8.848 -2.185 1.00 0.81 H new ATOM 0 HG21 THR A 21 3.130 6.409 -0.251 1.00 0.56 H new ATOM 0 HG22 THR A 21 1.793 5.241 -0.369 1.00 0.56 H new ATOM 0 HG23 THR A 21 2.672 5.738 -1.834 1.00 0.56 H new ATOM 361 N TRP A 22 -1.215 4.925 -2.598 1.00 0.46 N ATOM 362 CA TRP A 22 -1.767 3.596 -2.440 1.00 0.43 C ATOM 363 C TRP A 22 -0.736 2.564 -2.827 1.00 0.42 C ATOM 364 O TRP A 22 0.330 2.913 -3.298 1.00 0.52 O ATOM 365 CB TRP A 22 -3.057 3.486 -3.237 1.00 0.47 C ATOM 366 CG TRP A 22 -4.225 4.139 -2.571 1.00 0.43 C ATOM 367 CD1 TRP A 22 -4.206 4.992 -1.523 1.00 0.45 C ATOM 368 CD2 TRP A 22 -5.619 3.969 -2.900 1.00 0.44 C ATOM 369 NE1 TRP A 22 -5.492 5.369 -1.185 1.00 0.45 N ATOM 370 CE2 TRP A 22 -6.401 4.790 -2.038 1.00 0.46 C ATOM 371 CE3 TRP A 22 -6.281 3.192 -3.861 1.00 0.48 C ATOM 372 CZ2 TRP A 22 -7.789 4.868 -2.153 1.00 0.52 C ATOM 373 CZ3 TRP A 22 -7.677 3.252 -3.984 1.00 0.53 C ATOM 374 CH2 TRP A 22 -8.417 4.103 -3.148 1.00 0.55 C ATOM 0 H TRP A 22 -1.432 5.386 -3.482 1.00 0.46 H new ATOM 0 HA TRP A 22 -2.020 3.406 -1.397 1.00 0.43 H new ATOM 0 HB2 TRP A 22 -2.909 3.937 -4.218 1.00 0.47 H new ATOM 0 HB3 TRP A 22 -3.285 2.433 -3.402 1.00 0.47 H new ATOM 0 HD1 TRP A 22 -3.312 5.331 -1.021 1.00 0.45 H new ATOM 0 HE1 TRP A 22 -5.733 5.989 -0.412 1.00 0.45 H new ATOM 0 HE3 TRP A 22 -5.713 2.543 -4.511 1.00 0.48 H new ATOM 0 HZ2 TRP A 22 -8.365 5.500 -1.494 1.00 0.52 H new ATOM 0 HZ3 TRP A 22 -8.182 2.645 -4.721 1.00 0.53 H new ATOM 0 HH2 TRP A 22 -9.488 4.170 -3.273 1.00 0.55 H new ATOM 385 N LEU A 23 -1.005 1.291 -2.595 1.00 0.40 N ATOM 386 CA LEU A 23 -0.095 0.224 -2.973 1.00 0.44 C ATOM 387 C LEU A 23 -0.817 -1.094 -2.774 1.00 0.47 C ATOM 388 O LEU A 23 -1.793 -1.170 -2.021 1.00 0.54 O ATOM 389 CB LEU A 23 1.233 0.330 -2.196 1.00 0.47 C ATOM 390 CG LEU A 23 1.083 0.560 -0.689 1.00 0.46 C ATOM 391 CD1 LEU A 23 0.732 -0.729 0.003 1.00 0.57 C ATOM 392 CD2 LEU A 23 2.383 1.113 -0.117 1.00 0.60 C ATOM 0 H LEU A 23 -1.859 0.968 -2.140 1.00 0.40 H new ATOM 0 HA LEU A 23 0.188 0.301 -4.023 1.00 0.44 H new ATOM 0 HB2 LEU A 23 1.803 -0.585 -2.354 1.00 0.47 H new ATOM 0 HB3 LEU A 23 1.819 1.147 -2.617 1.00 0.47 H new ATOM 0 HG LEU A 23 0.281 1.280 -0.523 1.00 0.46 H new ATOM 0 HD11 LEU A 23 0.628 -0.551 1.073 1.00 0.57 H new ATOM 0 HD12 LEU A 23 -0.209 -1.111 -0.394 1.00 0.57 H new ATOM 0 HD13 LEU A 23 1.522 -1.461 -0.168 1.00 0.57 H new ATOM 0 HD21 LEU A 23 2.269 1.274 0.955 1.00 0.60 H new ATOM 0 HD22 LEU A 23 3.190 0.402 -0.293 1.00 0.60 H new ATOM 0 HD23 LEU A 23 2.621 2.059 -0.603 1.00 0.60 H new ATOM 404 N ILE A 24 -0.330 -2.138 -3.428 1.00 0.44 N ATOM 405 CA ILE A 24 -0.927 -3.450 -3.367 1.00 0.47 C ATOM 406 C ILE A 24 0.063 -4.349 -2.639 1.00 0.55 C ATOM 407 O ILE A 24 0.960 -4.956 -3.229 1.00 0.78 O ATOM 408 CB ILE A 24 -1.236 -3.967 -4.775 1.00 0.48 C ATOM 409 CG1 ILE A 24 -2.174 -3.002 -5.495 1.00 0.46 C ATOM 410 CG2 ILE A 24 -1.866 -5.364 -4.713 1.00 0.60 C ATOM 411 CD1 ILE A 24 -3.354 -2.544 -4.628 1.00 2.20 C ATOM 0 H ILE A 24 0.499 -2.090 -4.020 1.00 0.44 H new ATOM 0 HA ILE A 24 -1.878 -3.429 -2.834 1.00 0.47 H new ATOM 0 HB ILE A 24 -0.300 -4.034 -5.330 1.00 0.48 H new ATOM 0 HG12 ILE A 24 -1.608 -2.128 -5.817 1.00 0.46 H new ATOM 0 HG13 ILE A 24 -2.558 -3.483 -6.395 1.00 0.46 H new ATOM 0 HG21 ILE A 24 -2.078 -5.713 -5.724 1.00 0.60 H new ATOM 0 HG22 ILE A 24 -1.175 -6.054 -4.228 1.00 0.60 H new ATOM 0 HG23 ILE A 24 -2.794 -5.320 -4.143 1.00 0.60 H new ATOM 0 HD11 ILE A 24 -3.982 -1.860 -5.199 1.00 2.20 H new ATOM 0 HD12 ILE A 24 -3.942 -3.411 -4.327 1.00 2.20 H new ATOM 0 HD13 ILE A 24 -2.978 -2.035 -3.741 1.00 2.20 H new ATOM 423 N LEU A 25 -0.081 -4.408 -1.323 1.00 0.53 N ATOM 424 CA LEU A 25 0.760 -5.247 -0.501 1.00 0.55 C ATOM 425 C LEU A 25 -0.038 -6.458 -0.089 1.00 0.67 C ATOM 426 O LEU A 25 -0.750 -6.400 0.896 1.00 1.16 O ATOM 427 CB LEU A 25 1.298 -4.459 0.697 1.00 0.61 C ATOM 428 CG LEU A 25 2.597 -3.727 0.380 1.00 0.64 C ATOM 429 CD1 LEU A 25 2.904 -2.726 1.495 1.00 0.74 C ATOM 430 CD2 LEU A 25 3.734 -4.712 0.235 1.00 0.74 C ATOM 0 H LEU A 25 -0.781 -3.877 -0.804 1.00 0.53 H new ATOM 0 HA LEU A 25 1.633 -5.583 -1.060 1.00 0.55 H new ATOM 0 HB2 LEU A 25 0.548 -3.737 1.019 1.00 0.61 H new ATOM 0 HB3 LEU A 25 1.463 -5.141 1.531 1.00 0.61 H new ATOM 0 HG LEU A 25 2.484 -3.192 -0.563 1.00 0.64 H new ATOM 0 HD11 LEU A 25 3.833 -2.203 1.268 1.00 0.74 H new ATOM 0 HD12 LEU A 25 2.090 -2.005 1.571 1.00 0.74 H new ATOM 0 HD13 LEU A 25 3.008 -3.256 2.442 1.00 0.74 H new ATOM 0 HD21 LEU A 25 4.655 -4.174 0.009 1.00 0.74 H new ATOM 0 HD22 LEU A 25 3.857 -5.266 1.166 1.00 0.74 H new ATOM 0 HD23 LEU A 25 3.512 -5.408 -0.574 1.00 0.74 H new ATOM 442 N HIS A 26 0.093 -7.551 -0.836 1.00 0.53 N ATOM 443 CA HIS A 26 -0.571 -8.809 -0.540 1.00 0.61 C ATOM 444 C HIS A 26 -2.040 -8.683 -0.862 1.00 0.69 C ATOM 445 O HIS A 26 -2.822 -8.544 0.068 1.00 1.26 O ATOM 446 CB HIS A 26 -0.365 -9.236 0.927 1.00 0.70 C ATOM 447 CG HIS A 26 1.083 -9.266 1.323 1.00 1.15 C ATOM 448 ND1 HIS A 26 1.916 -10.335 1.121 1.00 1.84 N ATOM 449 CD2 HIS A 26 1.813 -8.267 1.915 1.00 1.50 C ATOM 450 CE1 HIS A 26 3.128 -9.996 1.588 1.00 2.46 C ATOM 451 NE2 HIS A 26 3.113 -8.747 2.082 1.00 2.26 N ATOM 0 H HIS A 26 0.672 -7.584 -1.675 1.00 0.53 H new ATOM 0 HA HIS A 26 -0.127 -9.588 -1.160 1.00 0.61 H new ATOM 0 HB2 HIS A 26 -0.902 -8.548 1.580 1.00 0.70 H new ATOM 0 HB3 HIS A 26 -0.799 -10.224 1.078 1.00 0.70 H new ATOM 0 HD2 HIS A 26 1.449 -7.291 2.199 1.00 1.50 H new ATOM 0 HE1 HIS A 26 3.996 -10.639 1.569 1.00 2.46 H new ATOM 0 HE2 HIS A 26 3.899 -8.247 2.498 1.00 2.26 H new ATOM 459 N HIS A 27 -2.404 -8.771 -2.157 1.00 0.55 N ATOM 460 CA HIS A 27 -3.779 -8.658 -2.634 1.00 0.60 C ATOM 461 C HIS A 27 -4.634 -7.813 -1.699 1.00 0.60 C ATOM 462 O HIS A 27 -5.675 -8.250 -1.205 1.00 0.83 O ATOM 463 CB HIS A 27 -4.383 -10.055 -2.857 1.00 0.69 C ATOM 464 CG HIS A 27 -4.191 -11.024 -1.713 1.00 1.53 C ATOM 465 ND1 HIS A 27 -5.136 -11.304 -0.756 1.00 2.80 N ATOM 466 CD2 HIS A 27 -3.077 -11.772 -1.428 1.00 2.42 C ATOM 467 CE1 HIS A 27 -4.601 -12.198 0.092 1.00 3.39 C ATOM 468 NE2 HIS A 27 -3.350 -12.516 -0.277 1.00 3.08 N ATOM 0 H HIS A 27 -1.731 -8.926 -2.907 1.00 0.55 H new ATOM 0 HA HIS A 27 -3.764 -8.139 -3.592 1.00 0.60 H new ATOM 0 HB2 HIS A 27 -5.451 -9.947 -3.046 1.00 0.69 H new ATOM 0 HB3 HIS A 27 -3.942 -10.486 -3.756 1.00 0.69 H new ATOM 0 HD2 HIS A 27 -2.156 -11.784 -1.991 1.00 2.42 H new ATOM 0 HE1 HIS A 27 -5.108 -12.606 0.954 1.00 3.39 H new ATOM 0 HE2 HIS A 27 -2.723 -13.171 0.190 1.00 3.08 H new ATOM 476 N LYS A 28 -4.159 -6.594 -1.433 1.00 0.53 N ATOM 477 CA LYS A 28 -4.812 -5.694 -0.506 1.00 0.54 C ATOM 478 C LYS A 28 -4.547 -4.276 -0.941 1.00 0.39 C ATOM 479 O LYS A 28 -3.551 -4.024 -1.599 1.00 0.46 O ATOM 480 CB LYS A 28 -4.324 -5.942 0.930 1.00 0.73 C ATOM 481 CG LYS A 28 -5.080 -7.115 1.571 1.00 1.03 C ATOM 482 CD LYS A 28 -6.589 -6.854 1.565 1.00 1.91 C ATOM 483 CE LYS A 28 -7.260 -7.468 2.790 1.00 1.93 C ATOM 484 NZ LYS A 28 -8.276 -8.468 2.400 1.00 3.08 N ATOM 0 H LYS A 28 -3.313 -6.213 -1.857 1.00 0.53 H new ATOM 0 HA LYS A 28 -5.887 -5.874 -0.512 1.00 0.54 H new ATOM 0 HB2 LYS A 28 -3.255 -6.153 0.924 1.00 0.73 H new ATOM 0 HB3 LYS A 28 -4.467 -5.042 1.528 1.00 0.73 H new ATOM 0 HG2 LYS A 28 -4.863 -8.035 1.028 1.00 1.03 H new ATOM 0 HG3 LYS A 28 -4.735 -7.261 2.595 1.00 1.03 H new ATOM 0 HD2 LYS A 28 -6.775 -5.780 1.545 1.00 1.91 H new ATOM 0 HD3 LYS A 28 -7.029 -7.270 0.659 1.00 1.91 H new ATOM 0 HE2 LYS A 28 -6.507 -7.939 3.422 1.00 1.93 H new ATOM 0 HE3 LYS A 28 -7.728 -6.682 3.383 1.00 1.93 H new ATOM 0 HZ1 LYS A 28 -8.531 -9.044 3.227 1.00 3.08 H new ATOM 0 HZ2 LYS A 28 -9.123 -7.981 2.042 1.00 3.08 H new ATOM 0 HZ3 LYS A 28 -7.890 -9.083 1.656 1.00 3.08 H new ATOM 498 N VAL A 29 -5.434 -3.356 -0.583 1.00 0.32 N ATOM 499 CA VAL A 29 -5.299 -1.975 -0.988 1.00 0.31 C ATOM 500 C VAL A 29 -5.006 -1.194 0.266 1.00 0.31 C ATOM 501 O VAL A 29 -5.899 -0.983 1.075 1.00 0.44 O ATOM 502 CB VAL A 29 -6.565 -1.527 -1.694 1.00 0.32 C ATOM 503 CG1 VAL A 29 -6.869 -0.058 -1.505 1.00 0.76 C ATOM 504 CG2 VAL A 29 -6.573 -1.897 -3.158 1.00 0.52 C ATOM 0 H VAL A 29 -6.256 -3.549 -0.010 1.00 0.32 H new ATOM 0 HA VAL A 29 -4.490 -1.819 -1.702 1.00 0.31 H new ATOM 0 HB VAL A 29 -7.369 -2.079 -1.208 1.00 0.32 H new ATOM 0 HG11 VAL A 29 -7.787 0.195 -2.036 1.00 0.76 H new ATOM 0 HG12 VAL A 29 -6.994 0.154 -0.443 1.00 0.76 H new ATOM 0 HG13 VAL A 29 -6.046 0.538 -1.900 1.00 0.76 H new ATOM 0 HG21 VAL A 29 -7.501 -1.553 -3.615 1.00 0.52 H new ATOM 0 HG22 VAL A 29 -5.726 -1.426 -3.657 1.00 0.52 H new ATOM 0 HG23 VAL A 29 -6.498 -2.980 -3.260 1.00 0.52 H new ATOM 514 N TYR A 30 -3.755 -0.803 0.441 1.00 0.34 N ATOM 515 CA TYR A 30 -3.335 -0.019 1.574 1.00 0.34 C ATOM 516 C TYR A 30 -3.081 1.421 1.159 1.00 0.32 C ATOM 517 O TYR A 30 -2.779 1.687 -0.005 1.00 0.43 O ATOM 518 CB TYR A 30 -2.056 -0.659 2.073 1.00 0.43 C ATOM 519 CG TYR A 30 -2.221 -1.963 2.805 1.00 0.46 C ATOM 520 CD1 TYR A 30 -2.812 -1.970 4.063 1.00 1.92 C ATOM 521 CD2 TYR A 30 -1.796 -3.171 2.240 1.00 1.57 C ATOM 522 CE1 TYR A 30 -2.997 -3.179 4.747 1.00 2.01 C ATOM 523 CE2 TYR A 30 -1.943 -4.373 2.951 1.00 1.54 C ATOM 524 CZ TYR A 30 -2.541 -4.382 4.212 1.00 0.72 C ATOM 525 OH TYR A 30 -2.675 -5.522 4.940 1.00 0.90 O ATOM 0 H TYR A 30 -3.001 -1.026 -0.209 1.00 0.34 H new ATOM 0 HA TYR A 30 -4.100 0.002 2.350 1.00 0.34 H new ATOM 0 HB2 TYR A 30 -1.397 -0.823 1.220 1.00 0.43 H new ATOM 0 HB3 TYR A 30 -1.552 0.046 2.734 1.00 0.43 H new ATOM 0 HD1 TYR A 30 -3.129 -1.042 4.514 1.00 1.92 H new ATOM 0 HD2 TYR A 30 -1.354 -3.179 1.255 1.00 1.57 H new ATOM 0 HE1 TYR A 30 -3.500 -3.178 5.703 1.00 2.01 H new ATOM 0 HE2 TYR A 30 -1.591 -5.298 2.519 1.00 1.54 H new ATOM 0 HH TYR A 30 -2.311 -6.278 4.434 1.00 0.90 H new ATOM 535 N ASP A 31 -3.143 2.333 2.130 1.00 0.30 N ATOM 536 CA ASP A 31 -2.917 3.751 1.898 1.00 0.29 C ATOM 537 C ASP A 31 -1.975 4.299 2.940 1.00 0.30 C ATOM 538 O ASP A 31 -2.290 4.314 4.128 1.00 0.46 O ATOM 539 CB ASP A 31 -4.218 4.537 1.988 1.00 0.42 C ATOM 540 CG ASP A 31 -4.073 5.985 1.547 1.00 0.59 C ATOM 541 OD1 ASP A 31 -3.001 6.317 0.994 1.00 1.89 O ATOM 542 OD2 ASP A 31 -5.060 6.733 1.706 1.00 1.46 O ATOM 0 H ASP A 31 -3.352 2.103 3.101 1.00 0.30 H new ATOM 0 HA ASP A 31 -2.494 3.856 0.899 1.00 0.29 H new ATOM 0 HB2 ASP A 31 -4.973 4.050 1.371 1.00 0.42 H new ATOM 0 HB3 ASP A 31 -4.581 4.511 3.016 1.00 0.42 H new ATOM 547 N LEU A 32 -0.803 4.737 2.500 1.00 0.30 N ATOM 548 CA LEU A 32 0.213 5.250 3.397 1.00 0.40 C ATOM 549 C LEU A 32 0.480 6.699 3.032 1.00 0.40 C ATOM 550 O LEU A 32 1.579 7.214 3.164 1.00 0.59 O ATOM 551 CB LEU A 32 1.465 4.365 3.391 1.00 0.53 C ATOM 552 CG LEU A 32 1.284 2.983 2.779 1.00 0.38 C ATOM 553 CD1 LEU A 32 2.600 2.214 2.833 1.00 0.40 C ATOM 554 CD2 LEU A 32 0.201 2.179 3.489 1.00 0.52 C ATOM 0 H LEU A 32 -0.535 4.745 1.516 1.00 0.30 H new ATOM 0 HA LEU A 32 -0.135 5.222 4.429 1.00 0.40 H new ATOM 0 HB2 LEU A 32 2.254 4.884 2.847 1.00 0.53 H new ATOM 0 HB3 LEU A 32 1.811 4.247 4.418 1.00 0.53 H new ATOM 0 HG LEU A 32 0.973 3.125 1.744 1.00 0.38 H new ATOM 0 HD11 LEU A 32 2.462 1.226 2.393 1.00 0.40 H new ATOM 0 HD12 LEU A 32 3.362 2.757 2.274 1.00 0.40 H new ATOM 0 HD13 LEU A 32 2.917 2.108 3.870 1.00 0.40 H new ATOM 0 HD21 LEU A 32 0.107 1.200 3.018 1.00 0.52 H new ATOM 0 HD22 LEU A 32 0.470 2.053 4.538 1.00 0.52 H new ATOM 0 HD23 LEU A 32 -0.749 2.708 3.419 1.00 0.52 H new ATOM 566 N THR A 33 -0.553 7.403 2.596 1.00 0.32 N ATOM 567 CA THR A 33 -0.415 8.810 2.251 1.00 0.38 C ATOM 568 C THR A 33 -0.283 9.685 3.480 1.00 0.55 C ATOM 569 O THR A 33 0.177 10.820 3.389 1.00 1.12 O ATOM 570 CB THR A 33 -1.589 9.239 1.383 1.00 0.63 C ATOM 571 OG1 THR A 33 -1.043 9.587 0.140 1.00 1.15 O ATOM 572 CG2 THR A 33 -2.322 10.489 1.815 1.00 0.83 C ATOM 0 H THR A 33 -1.493 7.026 2.473 1.00 0.32 H new ATOM 0 HA THR A 33 0.508 8.937 1.685 1.00 0.38 H new ATOM 0 HB THR A 33 -2.296 8.410 1.415 1.00 0.63 H new ATOM 0 HG1 THR A 33 -0.659 10.487 0.192 1.00 1.15 H new ATOM 0 HG21 THR A 33 -3.136 10.692 1.119 1.00 0.83 H new ATOM 0 HG22 THR A 33 -2.728 10.345 2.816 1.00 0.83 H new ATOM 0 HG23 THR A 33 -1.631 11.332 1.821 1.00 0.83 H new ATOM 580 N LYS A 34 -0.695 9.161 4.629 1.00 0.42 N ATOM 581 CA LYS A 34 -0.600 9.888 5.877 1.00 0.46 C ATOM 582 C LYS A 34 0.395 9.205 6.797 1.00 0.37 C ATOM 583 O LYS A 34 0.664 9.692 7.886 1.00 0.49 O ATOM 584 CB LYS A 34 -1.996 10.012 6.493 1.00 0.70 C ATOM 585 CG LYS A 34 -2.188 11.402 7.112 1.00 1.50 C ATOM 586 CD LYS A 34 -1.963 11.361 8.626 1.00 1.49 C ATOM 587 CE LYS A 34 -2.611 12.570 9.303 1.00 2.40 C ATOM 588 NZ LYS A 34 -1.693 13.725 9.317 1.00 3.59 N ATOM 0 H LYS A 34 -1.100 8.229 4.716 1.00 0.42 H new ATOM 0 HA LYS A 34 -0.227 10.898 5.707 1.00 0.46 H new ATOM 0 HB2 LYS A 34 -2.754 9.840 5.729 1.00 0.70 H new ATOM 0 HB3 LYS A 34 -2.133 9.246 7.256 1.00 0.70 H new ATOM 0 HG2 LYS A 34 -1.493 12.107 6.656 1.00 1.50 H new ATOM 0 HG3 LYS A 34 -3.194 11.764 6.899 1.00 1.50 H new ATOM 0 HD2 LYS A 34 -2.381 10.441 9.036 1.00 1.49 H new ATOM 0 HD3 LYS A 34 -0.894 11.348 8.839 1.00 1.49 H new ATOM 0 HE2 LYS A 34 -3.528 12.837 8.778 1.00 2.40 H new ATOM 0 HE3 LYS A 34 -2.892 12.312 10.324 1.00 2.40 H new ATOM 0 HZ1 LYS A 34 -2.157 14.532 9.782 1.00 3.59 H new ATOM 0 HZ2 LYS A 34 -0.829 13.475 9.839 1.00 3.59 H new ATOM 0 HZ3 LYS A 34 -1.445 13.984 8.341 1.00 3.59 H new ATOM 602 N PHE A 35 0.960 8.090 6.336 1.00 0.30 N ATOM 603 CA PHE A 35 1.945 7.339 7.075 1.00 0.41 C ATOM 604 C PHE A 35 3.336 7.565 6.508 1.00 0.45 C ATOM 605 O PHE A 35 4.324 7.088 7.045 1.00 0.57 O ATOM 606 CB PHE A 35 1.627 5.865 6.910 1.00 0.40 C ATOM 607 CG PHE A 35 2.637 4.911 7.522 1.00 0.36 C ATOM 608 CD1 PHE A 35 2.806 4.862 8.906 1.00 1.48 C ATOM 609 CD2 PHE A 35 3.422 4.080 6.713 1.00 1.31 C ATOM 610 CE1 PHE A 35 3.764 4.013 9.485 1.00 1.46 C ATOM 611 CE2 PHE A 35 4.328 3.174 7.266 1.00 1.35 C ATOM 612 CZ PHE A 35 4.547 3.178 8.664 1.00 0.36 C ATOM 0 H PHE A 35 0.736 7.687 5.426 1.00 0.30 H new ATOM 0 HA PHE A 35 1.921 7.656 8.118 1.00 0.41 H new ATOM 0 HB2 PHE A 35 0.651 5.669 7.354 1.00 0.40 H new ATOM 0 HB3 PHE A 35 1.543 5.645 5.846 1.00 0.40 H new ATOM 0 HD1 PHE A 35 2.193 5.485 9.540 1.00 1.48 H new ATOM 0 HD2 PHE A 35 3.324 4.142 5.639 1.00 1.31 H new ATOM 0 HE1 PHE A 35 3.900 4.001 10.556 1.00 1.46 H new ATOM 0 HE2 PHE A 35 4.857 2.477 6.633 1.00 1.35 H new ATOM 0 HZ PHE A 35 5.308 2.546 9.098 1.00 0.36 H new ATOM 622 N LEU A 36 3.434 8.234 5.366 1.00 0.41 N ATOM 623 CA LEU A 36 4.718 8.564 4.764 1.00 0.59 C ATOM 624 C LEU A 36 5.608 9.276 5.772 1.00 0.70 C ATOM 625 O LEU A 36 6.813 9.054 5.809 1.00 0.68 O ATOM 626 CB LEU A 36 4.496 9.383 3.497 1.00 0.61 C ATOM 627 CG LEU A 36 4.687 8.579 2.206 1.00 1.20 C ATOM 628 CD1 LEU A 36 4.428 7.096 2.380 1.00 3.45 C ATOM 629 CD2 LEU A 36 3.815 9.133 1.105 1.00 1.51 C ATOM 0 H LEU A 36 2.628 8.562 4.833 1.00 0.41 H new ATOM 0 HA LEU A 36 5.238 7.650 4.476 1.00 0.59 H new ATOM 0 HB2 LEU A 36 3.487 9.795 3.513 1.00 0.61 H new ATOM 0 HB3 LEU A 36 5.185 10.227 3.495 1.00 0.61 H new ATOM 0 HG LEU A 36 5.737 8.684 1.932 1.00 1.20 H new ATOM 0 HD11 LEU A 36 4.581 6.586 1.429 1.00 3.45 H new ATOM 0 HD12 LEU A 36 5.115 6.691 3.123 1.00 3.45 H new ATOM 0 HD13 LEU A 36 3.402 6.943 2.713 1.00 3.45 H new ATOM 0 HD21 LEU A 36 3.963 8.551 0.196 1.00 1.51 H new ATOM 0 HD22 LEU A 36 2.769 9.076 1.406 1.00 1.51 H new ATOM 0 HD23 LEU A 36 4.083 10.173 0.917 1.00 1.51 H new ATOM 641 N GLU A 37 4.993 10.080 6.638 1.00 1.09 N ATOM 642 CA GLU A 37 5.705 10.797 7.685 1.00 1.30 C ATOM 643 C GLU A 37 5.656 10.053 9.020 1.00 1.29 C ATOM 644 O GLU A 37 5.876 10.616 10.087 1.00 1.64 O ATOM 645 CB GLU A 37 5.120 12.203 7.838 1.00 1.57 C ATOM 646 CG GLU A 37 5.688 13.126 6.762 1.00 1.59 C ATOM 647 CD GLU A 37 5.063 14.517 6.867 1.00 2.31 C ATOM 648 OE1 GLU A 37 3.890 14.649 6.445 1.00 3.30 O ATOM 649 OE2 GLU A 37 5.751 15.426 7.381 1.00 2.95 O ATOM 0 H GLU A 37 3.987 10.250 6.630 1.00 1.09 H new ATOM 0 HA GLU A 37 6.752 10.867 7.391 1.00 1.30 H new ATOM 0 HB2 GLU A 37 4.034 12.164 7.759 1.00 1.57 H new ATOM 0 HB3 GLU A 37 5.354 12.597 8.827 1.00 1.57 H new ATOM 0 HG2 GLU A 37 6.770 13.198 6.870 1.00 1.59 H new ATOM 0 HG3 GLU A 37 5.493 12.707 5.775 1.00 1.59 H new ATOM 656 N GLU A 38 5.343 8.771 8.962 1.00 1.04 N ATOM 657 CA GLU A 38 5.260 7.903 10.115 1.00 1.07 C ATOM 658 C GLU A 38 6.278 6.790 10.060 1.00 0.89 C ATOM 659 O GLU A 38 6.733 6.361 11.118 1.00 1.04 O ATOM 660 CB GLU A 38 3.875 7.298 10.253 1.00 1.37 C ATOM 661 CG GLU A 38 2.943 8.141 11.107 1.00 1.56 C ATOM 662 CD GLU A 38 1.619 7.423 11.390 1.00 2.01 C ATOM 663 OE1 GLU A 38 1.660 6.201 11.666 1.00 2.94 O ATOM 664 OE2 GLU A 38 0.572 8.104 11.333 1.00 2.63 O ATOM 0 H GLU A 38 5.134 8.295 8.085 1.00 1.04 H new ATOM 0 HA GLU A 38 5.471 8.528 10.983 1.00 1.07 H new ATOM 0 HB2 GLU A 38 3.438 7.173 9.262 1.00 1.37 H new ATOM 0 HB3 GLU A 38 3.961 6.304 10.691 1.00 1.37 H new ATOM 0 HG2 GLU A 38 3.434 8.382 12.050 1.00 1.56 H new ATOM 0 HG3 GLU A 38 2.743 9.086 10.601 1.00 1.56 H new ATOM 671 N HIS A 39 6.643 6.336 8.857 1.00 0.82 N ATOM 672 CA HIS A 39 7.615 5.285 8.668 1.00 0.77 C ATOM 673 C HIS A 39 8.879 5.570 9.492 1.00 0.98 C ATOM 674 O HIS A 39 9.125 6.696 9.931 1.00 1.84 O ATOM 675 CB HIS A 39 7.914 5.127 7.178 1.00 0.95 C ATOM 676 CG HIS A 39 7.988 3.707 6.610 1.00 0.52 C ATOM 677 ND1 HIS A 39 8.739 3.410 5.516 1.00 0.62 N ATOM 678 CD2 HIS A 39 7.515 2.490 7.073 1.00 0.55 C ATOM 679 CE1 HIS A 39 8.673 2.128 5.249 1.00 0.66 C ATOM 680 NE2 HIS A 39 7.996 1.495 6.164 1.00 0.54 N ATOM 0 H HIS A 39 6.260 6.700 7.985 1.00 0.82 H new ATOM 0 HA HIS A 39 7.211 4.339 9.027 1.00 0.77 H new ATOM 0 HB2 HIS A 39 7.148 5.670 6.624 1.00 0.95 H new ATOM 0 HB3 HIS A 39 8.865 5.619 6.973 1.00 0.95 H new ATOM 0 HD1 HIS A 39 9.278 4.089 4.979 1.00 0.62 H new ATOM 0 HD2 HIS A 39 6.904 2.325 7.948 1.00 0.55 H new ATOM 0 HE1 HIS A 39 9.121 1.659 4.385 1.00 0.66 H new ATOM 688 N PRO A 40 9.709 4.553 9.706 1.00 0.74 N ATOM 689 CA PRO A 40 10.893 4.696 10.525 1.00 0.80 C ATOM 690 C PRO A 40 11.967 5.488 9.797 1.00 1.75 C ATOM 691 O PRO A 40 12.808 6.129 10.417 1.00 3.57 O ATOM 692 CB PRO A 40 11.349 3.273 10.829 1.00 1.18 C ATOM 693 CG PRO A 40 10.654 2.399 9.792 1.00 1.96 C ATOM 694 CD PRO A 40 9.575 3.233 9.149 1.00 1.59 C ATOM 0 HA PRO A 40 10.690 5.250 11.442 1.00 0.80 H new ATOM 0 HB2 PRO A 40 12.433 3.183 10.757 1.00 1.18 H new ATOM 0 HB3 PRO A 40 11.072 2.979 11.841 1.00 1.18 H new ATOM 0 HG2 PRO A 40 11.366 2.051 9.044 1.00 1.96 H new ATOM 0 HG3 PRO A 40 10.226 1.513 10.261 1.00 1.96 H new ATOM 0 HD2 PRO A 40 9.691 3.253 8.065 1.00 1.59 H new ATOM 0 HD3 PRO A 40 8.588 2.821 9.356 1.00 1.59 H new ATOM 702 N GLY A 41 11.922 5.460 8.472 1.00 0.87 N ATOM 703 CA GLY A 41 12.871 6.164 7.650 1.00 1.81 C ATOM 704 C GLY A 41 12.604 5.835 6.192 1.00 0.77 C ATOM 705 O GLY A 41 13.560 5.760 5.421 1.00 0.77 O ATOM 0 H GLY A 41 11.219 4.943 7.944 1.00 0.87 H new ATOM 0 HA2 GLY A 41 12.787 7.238 7.815 1.00 1.81 H new ATOM 0 HA3 GLY A 41 13.888 5.878 7.920 1.00 1.81 H new ATOM 709 N GLY A 42 11.340 5.570 5.798 1.00 0.90 N ATOM 710 CA GLY A 42 11.061 5.447 4.384 1.00 1.07 C ATOM 711 C GLY A 42 9.751 6.116 4.003 1.00 0.82 C ATOM 712 O GLY A 42 8.679 5.765 4.460 1.00 1.24 O ATOM 0 H GLY A 42 10.541 5.445 6.420 1.00 0.90 H new ATOM 0 HA2 GLY A 42 11.876 5.893 3.813 1.00 1.07 H new ATOM 0 HA3 GLY A 42 11.022 4.392 4.112 1.00 1.07 H new ATOM 716 N GLU A 43 9.806 7.077 3.115 1.00 0.65 N ATOM 717 CA GLU A 43 8.592 7.739 2.674 1.00 0.54 C ATOM 718 C GLU A 43 8.489 7.613 1.160 1.00 0.53 C ATOM 719 O GLU A 43 7.414 7.408 0.602 1.00 0.57 O ATOM 720 CB GLU A 43 8.625 9.192 3.128 1.00 0.69 C ATOM 721 CG GLU A 43 9.641 10.027 2.346 1.00 1.06 C ATOM 722 CD GLU A 43 9.691 11.460 2.855 1.00 1.92 C ATOM 723 OE1 GLU A 43 8.705 12.186 2.597 1.00 2.62 O ATOM 724 OE2 GLU A 43 10.726 11.810 3.463 1.00 3.22 O ATOM 0 H GLU A 43 10.665 7.419 2.684 1.00 0.65 H new ATOM 0 HA GLU A 43 7.709 7.275 3.112 1.00 0.54 H new ATOM 0 HB2 GLU A 43 7.633 9.629 3.010 1.00 0.69 H new ATOM 0 HB3 GLU A 43 8.867 9.232 4.190 1.00 0.69 H new ATOM 0 HG2 GLU A 43 10.629 9.574 2.431 1.00 1.06 H new ATOM 0 HG3 GLU A 43 9.379 10.024 1.288 1.00 1.06 H new ATOM 731 N GLU A 44 9.633 7.722 0.482 1.00 0.58 N ATOM 732 CA GLU A 44 9.674 7.661 -0.957 1.00 0.62 C ATOM 733 C GLU A 44 9.482 6.237 -1.395 1.00 0.62 C ATOM 734 O GLU A 44 8.859 6.020 -2.412 1.00 0.58 O ATOM 735 CB GLU A 44 11.004 8.165 -1.502 1.00 0.71 C ATOM 736 CG GLU A 44 11.073 7.995 -3.029 1.00 1.20 C ATOM 737 CD GLU A 44 12.444 8.392 -3.561 1.00 1.93 C ATOM 738 OE1 GLU A 44 12.887 9.506 -3.208 1.00 2.98 O ATOM 739 OE2 GLU A 44 13.025 7.584 -4.317 1.00 2.74 O ATOM 0 H GLU A 44 10.544 7.854 0.922 1.00 0.58 H new ATOM 0 HA GLU A 44 8.879 8.298 -1.344 1.00 0.62 H new ATOM 0 HB2 GLU A 44 11.132 9.216 -1.243 1.00 0.71 H new ATOM 0 HB3 GLU A 44 11.823 7.619 -1.034 1.00 0.71 H new ATOM 0 HG2 GLU A 44 10.863 6.959 -3.293 1.00 1.20 H new ATOM 0 HG3 GLU A 44 10.304 8.607 -3.502 1.00 1.20 H new ATOM 746 N VAL A 45 10.009 5.267 -0.659 1.00 0.63 N ATOM 747 CA VAL A 45 9.857 3.865 -1.000 1.00 0.61 C ATOM 748 C VAL A 45 8.376 3.520 -1.146 1.00 0.55 C ATOM 749 O VAL A 45 7.971 2.771 -2.032 1.00 0.51 O ATOM 750 CB VAL A 45 10.529 3.014 0.074 1.00 0.68 C ATOM 751 CG1 VAL A 45 12.040 2.953 -0.155 1.00 1.02 C ATOM 752 CG2 VAL A 45 10.234 3.521 1.492 1.00 1.10 C ATOM 0 H VAL A 45 10.552 5.433 0.188 1.00 0.63 H new ATOM 0 HA VAL A 45 10.338 3.658 -1.956 1.00 0.61 H new ATOM 0 HB VAL A 45 10.109 2.012 -0.009 1.00 0.68 H new ATOM 0 HG11 VAL A 45 12.501 2.342 0.621 1.00 1.02 H new ATOM 0 HG12 VAL A 45 12.243 2.513 -1.132 1.00 1.02 H new ATOM 0 HG13 VAL A 45 12.455 3.960 -0.118 1.00 1.02 H new ATOM 0 HG21 VAL A 45 10.735 2.881 2.219 1.00 1.10 H new ATOM 0 HG22 VAL A 45 10.598 4.543 1.596 1.00 1.10 H new ATOM 0 HG23 VAL A 45 9.159 3.499 1.670 1.00 1.10 H new ATOM 762 N LEU A 46 7.542 4.147 -0.320 1.00 0.59 N ATOM 763 CA LEU A 46 6.115 3.879 -0.337 1.00 0.57 C ATOM 764 C LEU A 46 5.522 4.462 -1.613 1.00 0.54 C ATOM 765 O LEU A 46 4.474 4.030 -2.079 1.00 0.57 O ATOM 766 CB LEU A 46 5.457 4.481 0.896 1.00 0.54 C ATOM 767 CG LEU A 46 6.200 4.169 2.211 1.00 0.53 C ATOM 768 CD1 LEU A 46 5.267 3.994 3.408 1.00 0.81 C ATOM 769 CD2 LEU A 46 6.845 2.802 2.247 1.00 0.53 C ATOM 0 H LEU A 46 7.834 4.842 0.367 1.00 0.59 H new ATOM 0 HA LEU A 46 5.935 2.804 -0.319 1.00 0.57 H new ATOM 0 HB2 LEU A 46 5.395 5.562 0.772 1.00 0.54 H new ATOM 0 HB3 LEU A 46 4.435 4.109 0.970 1.00 0.54 H new ATOM 0 HG LEU A 46 6.888 5.013 2.258 1.00 0.53 H new ATOM 0 HD11 LEU A 46 5.856 3.777 4.299 1.00 0.81 H new ATOM 0 HD12 LEU A 46 4.698 4.911 3.563 1.00 0.81 H new ATOM 0 HD13 LEU A 46 4.580 3.169 3.217 1.00 0.81 H new ATOM 0 HD21 LEU A 46 7.346 2.661 3.205 1.00 0.53 H new ATOM 0 HD22 LEU A 46 6.080 2.035 2.122 1.00 0.53 H new ATOM 0 HD23 LEU A 46 7.574 2.722 1.441 1.00 0.53 H new ATOM 781 N ARG A 47 6.220 5.436 -2.196 1.00 0.55 N ATOM 782 CA ARG A 47 5.868 6.033 -3.464 1.00 0.55 C ATOM 783 C ARG A 47 6.505 5.315 -4.637 1.00 0.54 C ATOM 784 O ARG A 47 5.924 5.269 -5.713 1.00 0.58 O ATOM 785 CB ARG A 47 6.305 7.492 -3.520 1.00 0.61 C ATOM 786 CG ARG A 47 5.601 8.314 -2.440 1.00 2.22 C ATOM 787 CD ARG A 47 4.996 9.593 -3.028 1.00 2.21 C ATOM 788 NE ARG A 47 5.710 10.784 -2.551 1.00 3.53 N ATOM 789 CZ ARG A 47 6.895 11.198 -3.015 1.00 3.97 C ATOM 790 NH1 ARG A 47 7.500 10.538 -4.002 1.00 3.43 N ATOM 791 NH2 ARG A 47 7.470 12.282 -2.497 1.00 5.59 N ATOM 0 H ARG A 47 7.063 5.834 -1.783 1.00 0.55 H new ATOM 0 HA ARG A 47 4.784 5.953 -3.540 1.00 0.55 H new ATOM 0 HB2 ARG A 47 7.385 7.558 -3.387 1.00 0.61 H new ATOM 0 HB3 ARG A 47 6.079 7.906 -4.503 1.00 0.61 H new ATOM 0 HG2 ARG A 47 4.816 7.716 -1.977 1.00 2.22 H new ATOM 0 HG3 ARG A 47 6.311 8.572 -1.654 1.00 2.22 H new ATOM 0 HD2 ARG A 47 5.038 9.552 -4.116 1.00 2.21 H new ATOM 0 HD3 ARG A 47 3.944 9.661 -2.752 1.00 2.21 H new ATOM 0 HE ARG A 47 5.271 11.335 -1.813 1.00 3.53 H new ATOM 0 HH11 ARG A 47 7.060 9.712 -4.408 1.00 3.43 H new ATOM 0 HH12 ARG A 47 8.403 10.859 -4.351 1.00 3.43 H new ATOM 0 HH21 ARG A 47 7.007 12.796 -1.747 1.00 5.59 H new ATOM 0 HH22 ARG A 47 8.373 12.598 -2.850 1.00 5.59 H new ATOM 805 N GLU A 48 7.666 4.703 -4.442 1.00 0.57 N ATOM 806 CA GLU A 48 8.370 3.982 -5.481 1.00 0.64 C ATOM 807 C GLU A 48 7.534 2.797 -5.931 1.00 0.57 C ATOM 808 O GLU A 48 7.784 2.227 -6.988 1.00 0.75 O ATOM 809 CB GLU A 48 9.735 3.496 -4.972 1.00 0.75 C ATOM 810 CG GLU A 48 10.870 4.166 -5.749 1.00 0.82 C ATOM 811 CD GLU A 48 12.143 3.320 -5.707 1.00 1.65 C ATOM 812 OE1 GLU A 48 12.564 2.969 -4.581 1.00 3.17 O ATOM 813 OE2 GLU A 48 12.656 3.004 -6.805 1.00 1.72 O ATOM 0 H GLU A 48 8.147 4.697 -3.543 1.00 0.57 H new ATOM 0 HA GLU A 48 8.536 4.653 -6.324 1.00 0.64 H new ATOM 0 HB2 GLU A 48 9.833 3.719 -3.910 1.00 0.75 H new ATOM 0 HB3 GLU A 48 9.804 2.413 -5.078 1.00 0.75 H new ATOM 0 HG2 GLU A 48 10.565 4.318 -6.784 1.00 0.82 H new ATOM 0 HG3 GLU A 48 11.071 5.151 -5.328 1.00 0.82 H new ATOM 820 N GLN A 49 6.530 2.434 -5.134 1.00 0.40 N ATOM 821 CA GLN A 49 5.619 1.364 -5.465 1.00 0.35 C ATOM 822 C GLN A 49 4.183 1.837 -5.414 1.00 0.34 C ATOM 823 O GLN A 49 3.279 1.020 -5.562 1.00 0.38 O ATOM 824 CB GLN A 49 5.810 0.224 -4.479 1.00 0.36 C ATOM 825 CG GLN A 49 7.238 -0.317 -4.560 1.00 0.41 C ATOM 826 CD GLN A 49 7.473 -1.117 -5.832 1.00 0.87 C ATOM 827 OE1 GLN A 49 6.599 -1.252 -6.676 1.00 1.62 O ATOM 828 NE2 GLN A 49 8.686 -1.618 -5.985 1.00 0.91 N ATOM 0 H GLN A 49 6.333 2.882 -4.239 1.00 0.40 H new ATOM 0 HA GLN A 49 5.833 1.027 -6.479 1.00 0.35 H new ATOM 0 HB2 GLN A 49 5.603 0.572 -3.467 1.00 0.36 H new ATOM 0 HB3 GLN A 49 5.099 -0.574 -4.694 1.00 0.36 H new ATOM 0 HG2 GLN A 49 7.943 0.513 -4.518 1.00 0.41 H new ATOM 0 HG3 GLN A 49 7.437 -0.948 -3.693 1.00 0.41 H new ATOM 0 HE21 GLN A 49 9.389 -1.484 -5.258 1.00 0.91 H new ATOM 0 HE22 GLN A 49 8.920 -2.139 -6.830 1.00 0.91 H new ATOM 837 N ALA A 50 3.971 3.132 -5.165 1.00 0.40 N ATOM 838 CA ALA A 50 2.668 3.744 -5.117 1.00 0.44 C ATOM 839 C ALA A 50 1.805 3.224 -6.258 1.00 0.40 C ATOM 840 O ALA A 50 2.315 2.973 -7.350 1.00 0.46 O ATOM 841 CB ALA A 50 2.794 5.258 -5.231 1.00 0.54 C ATOM 0 H ALA A 50 4.730 3.790 -4.988 1.00 0.40 H new ATOM 0 HA ALA A 50 2.201 3.492 -4.165 1.00 0.44 H new ATOM 0 HB1 ALA A 50 1.803 5.709 -5.194 1.00 0.54 H new ATOM 0 HB2 ALA A 50 3.396 5.636 -4.405 1.00 0.54 H new ATOM 0 HB3 ALA A 50 3.273 5.513 -6.176 1.00 0.54 H new ATOM 847 N GLY A 51 0.499 3.093 -6.014 1.00 0.43 N ATOM 848 CA GLY A 51 -0.458 2.521 -6.943 1.00 0.44 C ATOM 849 C GLY A 51 0.154 1.341 -7.695 1.00 0.50 C ATOM 850 O GLY A 51 -0.048 1.190 -8.894 1.00 0.74 O ATOM 0 H GLY A 51 0.073 3.393 -5.137 1.00 0.43 H new ATOM 0 HA2 GLY A 51 -1.345 2.192 -6.402 1.00 0.44 H new ATOM 0 HA3 GLY A 51 -0.782 3.282 -7.653 1.00 0.44 H new ATOM 854 N GLY A 52 0.962 0.531 -7.022 1.00 0.42 N ATOM 855 CA GLY A 52 1.713 -0.526 -7.659 1.00 0.47 C ATOM 856 C GLY A 52 1.988 -1.616 -6.646 1.00 0.44 C ATOM 857 O GLY A 52 1.535 -1.543 -5.507 1.00 0.41 O ATOM 0 H GLY A 52 1.110 0.595 -6.015 1.00 0.42 H new ATOM 0 HA2 GLY A 52 1.153 -0.929 -8.503 1.00 0.47 H new ATOM 0 HA3 GLY A 52 2.650 -0.135 -8.055 1.00 0.47 H new ATOM 861 N ASP A 53 2.684 -2.659 -7.075 1.00 0.52 N ATOM 862 CA ASP A 53 2.987 -3.798 -6.223 1.00 0.53 C ATOM 863 C ASP A 53 4.262 -3.513 -5.454 1.00 0.56 C ATOM 864 O ASP A 53 5.335 -3.494 -6.029 1.00 0.82 O ATOM 865 CB ASP A 53 3.185 -5.066 -7.064 1.00 0.64 C ATOM 866 CG ASP A 53 2.179 -6.154 -6.711 1.00 1.61 C ATOM 867 OD1 ASP A 53 1.097 -6.153 -7.340 1.00 2.55 O ATOM 868 OD2 ASP A 53 2.505 -6.965 -5.815 1.00 2.84 O ATOM 0 H ASP A 53 3.054 -2.739 -8.022 1.00 0.52 H new ATOM 0 HA ASP A 53 2.154 -3.956 -5.538 1.00 0.53 H new ATOM 0 HB2 ASP A 53 3.092 -4.817 -8.121 1.00 0.64 H new ATOM 0 HB3 ASP A 53 4.196 -5.445 -6.914 1.00 0.64 H new ATOM 873 N ALA A 54 4.164 -3.324 -4.143 1.00 0.46 N ATOM 874 CA ALA A 54 5.332 -3.083 -3.315 1.00 0.49 C ATOM 875 C ALA A 54 5.695 -4.357 -2.569 1.00 0.55 C ATOM 876 O ALA A 54 6.643 -4.361 -1.799 1.00 0.55 O ATOM 877 CB ALA A 54 5.044 -1.897 -2.369 1.00 0.47 C ATOM 0 H ALA A 54 3.281 -3.334 -3.632 1.00 0.46 H new ATOM 0 HA ALA A 54 6.194 -2.813 -3.926 1.00 0.49 H new ATOM 0 HB1 ALA A 54 5.917 -1.710 -1.744 1.00 0.47 H new ATOM 0 HB2 ALA A 54 4.822 -1.007 -2.958 1.00 0.47 H new ATOM 0 HB3 ALA A 54 4.189 -2.136 -1.736 1.00 0.47 H new ATOM 883 N THR A 55 4.922 -5.432 -2.741 1.00 0.60 N ATOM 884 CA THR A 55 5.117 -6.686 -2.055 1.00 0.69 C ATOM 885 C THR A 55 6.559 -7.111 -2.171 1.00 0.73 C ATOM 886 O THR A 55 7.171 -7.383 -1.148 1.00 0.82 O ATOM 887 CB THR A 55 4.146 -7.703 -2.647 1.00 0.87 C ATOM 888 OG1 THR A 55 2.839 -7.307 -2.268 1.00 1.04 O ATOM 889 CG2 THR A 55 4.374 -9.106 -2.101 1.00 1.18 C ATOM 0 H THR A 55 4.127 -5.442 -3.380 1.00 0.60 H new ATOM 0 HA THR A 55 4.908 -6.596 -0.989 1.00 0.69 H new ATOM 0 HB THR A 55 4.291 -7.729 -3.727 1.00 0.87 H new ATOM 0 HG1 THR A 55 2.560 -6.539 -2.809 1.00 1.04 H new ATOM 0 HG21 THR A 55 3.658 -9.793 -2.553 1.00 1.18 H new ATOM 0 HG22 THR A 55 5.387 -9.429 -2.339 1.00 1.18 H new ATOM 0 HG23 THR A 55 4.240 -9.102 -1.019 1.00 1.18 H new ATOM 897 N GLU A 56 7.099 -7.130 -3.388 1.00 0.72 N ATOM 898 CA GLU A 56 8.483 -7.497 -3.616 1.00 0.79 C ATOM 899 C GLU A 56 9.386 -6.807 -2.624 1.00 0.69 C ATOM 900 O GLU A 56 10.191 -7.482 -2.016 1.00 0.77 O ATOM 901 CB GLU A 56 8.920 -7.132 -5.033 1.00 0.92 C ATOM 902 CG GLU A 56 8.763 -5.626 -5.301 1.00 2.78 C ATOM 903 CD GLU A 56 8.650 -5.353 -6.792 1.00 3.42 C ATOM 904 OE1 GLU A 56 9.701 -5.395 -7.464 1.00 3.87 O ATOM 905 OE2 GLU A 56 7.513 -5.114 -7.241 1.00 4.29 O ATOM 0 H GLU A 56 6.586 -6.891 -4.237 1.00 0.72 H new ATOM 0 HA GLU A 56 8.562 -8.576 -3.488 1.00 0.79 H new ATOM 0 HB2 GLU A 56 9.960 -7.422 -5.180 1.00 0.92 H new ATOM 0 HB3 GLU A 56 8.327 -7.695 -5.754 1.00 0.92 H new ATOM 0 HG2 GLU A 56 7.876 -5.251 -4.790 1.00 2.78 H new ATOM 0 HG3 GLU A 56 9.618 -5.088 -4.892 1.00 2.78 H new ATOM 912 N ASN A 57 9.212 -5.497 -2.431 1.00 0.67 N ATOM 913 CA ASN A 57 9.977 -4.722 -1.487 1.00 0.60 C ATOM 914 C ASN A 57 9.711 -5.263 -0.123 1.00 0.55 C ATOM 915 O ASN A 57 10.630 -5.726 0.502 1.00 0.62 O ATOM 916 CB ASN A 57 9.562 -3.254 -1.465 1.00 0.54 C ATOM 917 CG ASN A 57 10.512 -2.412 -2.272 1.00 0.88 C ATOM 918 OD1 ASN A 57 10.307 -2.410 -3.578 1.00 2.21 O flip ATOM 919 ND2 ASN A 57 11.414 -1.782 -1.738 1.00 1.64 N flip ATOM 0 H ASN A 57 8.520 -4.948 -2.942 1.00 0.67 H new ATOM 0 HA ASN A 57 11.025 -4.788 -1.780 1.00 0.60 H new ATOM 0 HB2 ASN A 57 8.552 -3.152 -1.863 1.00 0.54 H new ATOM 0 HB3 ASN A 57 9.537 -2.895 -0.436 1.00 0.54 H new ATOM 0 HD21 ASN A 57 11.530 -1.817 -0.725 1.00 1.64 H new ATOM 0 HD22 ASN A 57 12.050 -1.222 -2.305 1.00 1.64 H new ATOM 926 N PHE A 58 8.478 -5.164 0.352 1.00 0.54 N ATOM 927 CA PHE A 58 8.156 -5.669 1.702 1.00 0.59 C ATOM 928 C PHE A 58 8.895 -6.959 2.077 1.00 0.73 C ATOM 929 O PHE A 58 9.524 -7.044 3.136 1.00 0.88 O ATOM 930 CB PHE A 58 6.661 -5.943 1.736 1.00 0.82 C ATOM 931 CG PHE A 58 6.010 -5.806 3.091 1.00 0.73 C ATOM 932 CD1 PHE A 58 6.006 -4.563 3.744 1.00 1.65 C ATOM 933 CD2 PHE A 58 5.376 -6.910 3.686 1.00 1.79 C ATOM 934 CE1 PHE A 58 5.399 -4.428 5.005 1.00 1.87 C ATOM 935 CE2 PHE A 58 4.756 -6.773 4.938 1.00 1.83 C ATOM 936 CZ PHE A 58 4.771 -5.534 5.603 1.00 1.21 C ATOM 0 H PHE A 58 7.694 -4.751 -0.153 1.00 0.54 H new ATOM 0 HA PHE A 58 8.471 -4.913 2.422 1.00 0.59 H new ATOM 0 HB2 PHE A 58 6.168 -5.261 1.044 1.00 0.82 H new ATOM 0 HB3 PHE A 58 6.485 -6.954 1.367 1.00 0.82 H new ATOM 0 HD1 PHE A 58 6.471 -3.708 3.276 1.00 1.65 H new ATOM 0 HD2 PHE A 58 5.366 -7.864 3.180 1.00 1.79 H new ATOM 0 HE1 PHE A 58 5.415 -3.475 5.514 1.00 1.87 H new ATOM 0 HE2 PHE A 58 4.266 -7.622 5.392 1.00 1.83 H new ATOM 0 HZ PHE A 58 4.301 -5.433 6.570 1.00 1.21 H new ATOM 946 N GLU A 59 8.807 -7.946 1.189 1.00 0.73 N ATOM 947 CA GLU A 59 9.444 -9.226 1.361 1.00 0.92 C ATOM 948 C GLU A 59 10.955 -9.070 1.374 1.00 0.91 C ATOM 949 O GLU A 59 11.613 -9.496 2.316 1.00 1.03 O ATOM 950 CB GLU A 59 9.012 -10.192 0.243 1.00 1.20 C ATOM 951 CG GLU A 59 7.886 -11.106 0.731 1.00 1.44 C ATOM 952 CD GLU A 59 8.385 -12.134 1.755 1.00 1.62 C ATOM 953 OE1 GLU A 59 9.370 -11.835 2.462 1.00 2.71 O ATOM 954 OE2 GLU A 59 7.758 -13.212 1.834 1.00 1.90 O ATOM 0 H GLU A 59 8.280 -7.866 0.319 1.00 0.73 H new ATOM 0 HA GLU A 59 9.133 -9.643 2.319 1.00 0.92 H new ATOM 0 HB2 GLU A 59 8.678 -9.626 -0.626 1.00 1.20 H new ATOM 0 HB3 GLU A 59 9.864 -10.793 -0.076 1.00 1.20 H new ATOM 0 HG2 GLU A 59 7.097 -10.502 1.178 1.00 1.44 H new ATOM 0 HG3 GLU A 59 7.446 -11.626 -0.120 1.00 1.44 H new ATOM 961 N ASP A 60 11.497 -8.430 0.338 1.00 0.89 N ATOM 962 CA ASP A 60 12.920 -8.180 0.177 1.00 1.02 C ATOM 963 C ASP A 60 13.464 -7.618 1.475 1.00 0.94 C ATOM 964 O ASP A 60 14.399 -8.175 2.045 1.00 1.01 O ATOM 965 CB ASP A 60 13.207 -7.161 -0.943 1.00 1.06 C ATOM 966 CG ASP A 60 14.149 -7.691 -2.018 1.00 1.34 C ATOM 967 OD1 ASP A 60 13.843 -8.764 -2.585 1.00 1.64 O ATOM 968 OD2 ASP A 60 15.159 -7.000 -2.277 1.00 2.51 O ATOM 0 H ASP A 60 10.938 -8.063 -0.432 1.00 0.89 H new ATOM 0 HA ASP A 60 13.396 -9.124 -0.087 1.00 1.02 H new ATOM 0 HB2 ASP A 60 12.265 -6.869 -1.408 1.00 1.06 H new ATOM 0 HB3 ASP A 60 13.639 -6.262 -0.504 1.00 1.06 H new ATOM 973 N VAL A 61 12.855 -6.516 1.940 1.00 0.89 N ATOM 974 CA VAL A 61 13.233 -5.819 3.125 1.00 1.01 C ATOM 975 C VAL A 61 13.372 -6.839 4.239 1.00 1.04 C ATOM 976 O VAL A 61 14.443 -6.972 4.837 1.00 1.39 O ATOM 977 CB VAL A 61 12.224 -4.720 3.470 1.00 0.94 C ATOM 978 CG1 VAL A 61 12.489 -4.164 4.875 1.00 1.65 C ATOM 979 CG2 VAL A 61 12.282 -3.583 2.442 1.00 2.12 C ATOM 0 H VAL A 61 12.059 -6.090 1.465 1.00 0.89 H new ATOM 0 HA VAL A 61 14.186 -5.311 2.978 1.00 1.01 H new ATOM 0 HB VAL A 61 11.228 -5.162 3.447 1.00 0.94 H new ATOM 0 HG11 VAL A 61 11.761 -3.384 5.101 1.00 1.65 H new ATOM 0 HG12 VAL A 61 12.400 -4.967 5.607 1.00 1.65 H new ATOM 0 HG13 VAL A 61 13.494 -3.745 4.917 1.00 1.65 H new ATOM 0 HG21 VAL A 61 11.556 -2.814 2.708 1.00 2.12 H new ATOM 0 HG22 VAL A 61 13.282 -3.150 2.434 1.00 2.12 H new ATOM 0 HG23 VAL A 61 12.048 -3.975 1.452 1.00 2.12 H new ATOM 989 N GLY A 62 12.262 -7.546 4.501 1.00 0.92 N ATOM 990 CA GLY A 62 12.285 -8.577 5.536 1.00 1.22 C ATOM 991 C GLY A 62 11.575 -8.063 6.790 1.00 1.18 C ATOM 992 O GLY A 62 12.080 -8.216 7.902 1.00 2.14 O ATOM 0 H GLY A 62 11.368 -7.426 4.026 1.00 0.92 H new ATOM 0 HA2 GLY A 62 11.795 -9.481 5.174 1.00 1.22 H new ATOM 0 HA3 GLY A 62 13.315 -8.845 5.773 1.00 1.22 H new ATOM 996 N HIS A 63 10.433 -7.382 6.598 1.00 0.53 N ATOM 997 CA HIS A 63 9.772 -6.542 7.599 1.00 0.47 C ATOM 998 C HIS A 63 9.420 -7.235 8.902 1.00 0.57 C ATOM 999 O HIS A 63 9.286 -8.454 8.988 1.00 1.15 O ATOM 1000 CB HIS A 63 8.448 -5.968 7.057 1.00 0.50 C ATOM 1001 CG HIS A 63 8.534 -4.657 6.334 1.00 0.40 C ATOM 1002 ND1 HIS A 63 8.808 -4.527 5.015 1.00 0.40 N ATOM 1003 CD2 HIS A 63 8.249 -3.411 6.794 1.00 0.38 C ATOM 1004 CE1 HIS A 63 8.715 -3.222 4.702 1.00 0.36 C ATOM 1005 NE2 HIS A 63 8.371 -2.485 5.776 1.00 0.34 N ATOM 0 H HIS A 63 9.931 -7.405 5.710 1.00 0.53 H new ATOM 0 HA HIS A 63 10.518 -5.774 7.805 1.00 0.47 H new ATOM 0 HB2 HIS A 63 8.009 -6.702 6.381 1.00 0.50 H new ATOM 0 HB3 HIS A 63 7.759 -5.852 7.893 1.00 0.50 H new ATOM 0 HD1 HIS A 63 9.043 -5.284 4.373 1.00 0.40 H new ATOM 0 HD2 HIS A 63 7.967 -3.178 7.810 1.00 0.38 H new ATOM 0 HE1 HIS A 63 8.893 -2.817 3.717 1.00 0.36 H new ATOM 1013 N SER A 64 9.162 -6.387 9.902 1.00 0.47 N ATOM 1014 CA SER A 64 8.688 -6.862 11.181 1.00 0.57 C ATOM 1015 C SER A 64 7.176 -7.089 11.190 1.00 0.59 C ATOM 1016 O SER A 64 6.449 -6.662 10.288 1.00 0.62 O ATOM 1017 CB SER A 64 9.101 -5.867 12.264 1.00 0.71 C ATOM 1018 OG SER A 64 8.450 -4.627 12.098 1.00 2.29 O ATOM 0 H SER A 64 9.276 -5.375 9.840 1.00 0.47 H new ATOM 0 HA SER A 64 9.143 -7.832 11.380 1.00 0.57 H new ATOM 0 HB2 SER A 64 8.863 -6.276 13.246 1.00 0.71 H new ATOM 0 HB3 SER A 64 10.181 -5.720 12.233 1.00 0.71 H new ATOM 0 HG SER A 64 8.733 -4.012 12.806 1.00 2.29 H new ATOM 1024 N THR A 65 6.683 -7.709 12.259 1.00 0.71 N ATOM 1025 CA THR A 65 5.272 -7.976 12.415 1.00 0.81 C ATOM 1026 C THR A 65 4.525 -6.696 12.741 1.00 0.80 C ATOM 1027 O THR A 65 3.444 -6.479 12.208 1.00 0.86 O ATOM 1028 CB THR A 65 5.099 -9.019 13.513 1.00 0.99 C ATOM 1029 OG1 THR A 65 5.688 -10.203 13.024 1.00 1.10 O ATOM 1030 CG2 THR A 65 3.637 -9.317 13.814 1.00 1.13 C ATOM 0 H THR A 65 7.257 -8.037 13.036 1.00 0.71 H new ATOM 0 HA THR A 65 4.855 -8.363 11.485 1.00 0.81 H new ATOM 0 HB THR A 65 5.553 -8.648 14.432 1.00 0.99 H new ATOM 0 HG1 THR A 65 5.606 -10.911 13.696 1.00 1.10 H new ATOM 0 HG21 THR A 65 3.573 -10.066 14.603 1.00 1.13 H new ATOM 0 HG22 THR A 65 3.139 -8.404 14.140 1.00 1.13 H new ATOM 0 HG23 THR A 65 3.150 -9.695 12.915 1.00 1.13 H new ATOM 1038 N ASP A 66 5.111 -5.825 13.562 1.00 0.80 N ATOM 1039 CA ASP A 66 4.485 -4.549 13.899 1.00 0.87 C ATOM 1040 C ASP A 66 4.124 -3.792 12.607 1.00 0.79 C ATOM 1041 O ASP A 66 3.124 -3.084 12.534 1.00 0.83 O ATOM 1042 CB ASP A 66 5.480 -3.665 14.669 1.00 1.04 C ATOM 1043 CG ASP A 66 5.496 -3.915 16.173 1.00 1.40 C ATOM 1044 OD1 ASP A 66 4.531 -3.481 16.836 1.00 1.99 O ATOM 1045 OD2 ASP A 66 6.483 -4.532 16.630 1.00 2.37 O ATOM 0 H ASP A 66 6.017 -5.980 14.005 1.00 0.80 H new ATOM 0 HA ASP A 66 3.598 -4.752 14.499 1.00 0.87 H new ATOM 0 HB2 ASP A 66 6.481 -3.832 14.272 1.00 1.04 H new ATOM 0 HB3 ASP A 66 5.236 -2.618 14.488 1.00 1.04 H new ATOM 1050 N ALA A 67 4.981 -3.922 11.572 1.00 0.70 N ATOM 1051 CA ALA A 67 4.985 -3.165 10.281 1.00 0.67 C ATOM 1052 C ALA A 67 3.642 -3.954 9.609 1.00 0.64 C ATOM 1053 O ALA A 67 2.679 -3.349 9.102 1.00 0.70 O ATOM 1054 CB ALA A 67 6.737 -3.061 9.682 1.00 0.84 C ATOM 0 H ALA A 67 5.742 -4.600 11.608 1.00 0.70 H new ATOM 0 HA ALA A 67 4.810 -2.102 10.114 1.00 0.67 H new ATOM 0 HB1 ALA A 67 6.768 -2.513 8.740 1.00 0.84 H new ATOM 0 HB2 ALA A 67 7.345 -2.543 10.424 1.00 0.84 H new ATOM 0 HB3 ALA A 67 7.130 -4.066 9.529 1.00 0.84 H new ATOM 1060 N ARG A 68 3.393 -5.292 9.749 1.00 0.63 N ATOM 1061 CA ARG A 68 2.195 -6.021 9.228 1.00 0.67 C ATOM 1062 C ARG A 68 0.886 -5.569 9.911 1.00 0.72 C ATOM 1063 O ARG A 68 -0.210 -5.923 9.476 1.00 0.77 O ATOM 1064 CB ARG A 68 2.318 -7.550 9.453 1.00 0.75 C ATOM 1065 CG ARG A 68 2.635 -8.264 8.138 1.00 1.20 C ATOM 1066 CD ARG A 68 3.525 -9.491 8.366 1.00 1.82 C ATOM 1067 NE ARG A 68 2.754 -10.736 8.250 1.00 2.17 N ATOM 1068 CZ ARG A 68 2.015 -11.269 9.228 1.00 2.99 C ATOM 1069 NH1 ARG A 68 1.953 -10.680 10.421 1.00 4.07 N ATOM 1070 NH2 ARG A 68 1.334 -12.393 9.011 1.00 3.50 N ATOM 0 H ARG A 68 4.039 -5.909 10.241 1.00 0.63 H new ATOM 0 HA ARG A 68 2.158 -5.787 8.164 1.00 0.67 H new ATOM 0 HB2 ARG A 68 3.102 -7.754 10.182 1.00 0.75 H new ATOM 0 HB3 ARG A 68 1.388 -7.938 9.869 1.00 0.75 H new ATOM 0 HG2 ARG A 68 1.707 -8.571 7.656 1.00 1.20 H new ATOM 0 HG3 ARG A 68 3.133 -7.573 7.458 1.00 1.20 H new ATOM 0 HD2 ARG A 68 4.337 -9.494 7.639 1.00 1.82 H new ATOM 0 HD3 ARG A 68 3.982 -9.434 9.354 1.00 1.82 H new ATOM 0 HE ARG A 68 2.785 -11.230 7.358 1.00 2.17 H new ATOM 0 HH11 ARG A 68 2.471 -9.818 10.592 1.00 4.07 H new ATOM 0 HH12 ARG A 68 1.388 -11.091 11.164 1.00 4.07 H new ATOM 0 HH21 ARG A 68 1.376 -12.847 8.099 1.00 3.50 H new ATOM 0 HH22 ARG A 68 0.770 -12.800 9.757 1.00 3.50 H new ATOM 1084 N GLU A 69 1.000 -4.853 11.028 1.00 0.80 N ATOM 1085 CA GLU A 69 -0.143 -4.357 11.765 1.00 0.89 C ATOM 1086 C GLU A 69 -0.551 -2.998 11.254 1.00 0.90 C ATOM 1087 O GLU A 69 -1.707 -2.822 10.889 1.00 1.01 O ATOM 1088 CB GLU A 69 0.167 -4.239 13.257 1.00 1.06 C ATOM 1089 CG GLU A 69 -0.162 -5.543 13.976 1.00 1.19 C ATOM 1090 CD GLU A 69 -0.896 -5.260 15.282 1.00 1.53 C ATOM 1091 OE1 GLU A 69 -2.105 -4.942 15.194 1.00 2.36 O ATOM 1092 OE2 GLU A 69 -0.248 -5.371 16.344 1.00 1.99 O ATOM 0 H GLU A 69 1.897 -4.603 11.444 1.00 0.80 H new ATOM 0 HA GLU A 69 -0.954 -5.071 11.621 1.00 0.89 H new ATOM 0 HB2 GLU A 69 1.220 -3.995 13.397 1.00 1.06 H new ATOM 0 HB3 GLU A 69 -0.410 -3.422 13.691 1.00 1.06 H new ATOM 0 HG2 GLU A 69 -0.778 -6.174 13.335 1.00 1.19 H new ATOM 0 HG3 GLU A 69 0.756 -6.095 14.180 1.00 1.19 H new ATOM 1099 N LEU A 70 0.368 -2.029 11.241 1.00 0.82 N ATOM 1100 CA LEU A 70 0.080 -0.695 10.772 1.00 0.86 C ATOM 1101 C LEU A 70 -0.625 -0.775 9.434 1.00 0.81 C ATOM 1102 O LEU A 70 -1.603 -0.073 9.225 1.00 0.81 O ATOM 1103 CB LEU A 70 1.388 0.076 10.622 1.00 0.99 C ATOM 1104 CG LEU A 70 1.742 1.056 11.734 1.00 0.99 C ATOM 1105 CD1 LEU A 70 0.514 1.816 12.217 1.00 3.01 C ATOM 1106 CD2 LEU A 70 2.410 0.296 12.865 1.00 1.58 C ATOM 0 H LEU A 70 1.329 -2.159 11.558 1.00 0.82 H new ATOM 0 HA LEU A 70 -0.563 -0.182 11.487 1.00 0.86 H new ATOM 0 HB2 LEU A 70 2.200 -0.646 10.535 1.00 0.99 H new ATOM 0 HB3 LEU A 70 1.351 0.628 9.683 1.00 0.99 H new ATOM 0 HG LEU A 70 2.436 1.803 11.348 1.00 0.99 H new ATOM 0 HD11 LEU A 70 0.802 2.506 13.010 1.00 3.01 H new ATOM 0 HD12 LEU A 70 0.083 2.376 11.387 1.00 3.01 H new ATOM 0 HD13 LEU A 70 -0.223 1.110 12.600 1.00 3.01 H new ATOM 0 HD21 LEU A 70 2.668 0.988 13.666 1.00 1.58 H new ATOM 0 HD22 LEU A 70 1.727 -0.463 13.247 1.00 1.58 H new ATOM 0 HD23 LEU A 70 3.316 -0.184 12.495 1.00 1.58 H new ATOM 1118 N SER A 71 -0.203 -1.703 8.571 1.00 0.82 N ATOM 1119 CA SER A 71 -0.914 -1.911 7.326 1.00 0.90 C ATOM 1120 C SER A 71 -2.404 -2.005 7.533 1.00 0.87 C ATOM 1121 O SER A 71 -3.176 -1.414 6.811 1.00 0.95 O ATOM 1122 CB SER A 71 -0.405 -3.147 6.591 1.00 0.99 C ATOM 1123 OG SER A 71 -1.052 -4.323 7.011 1.00 2.06 O ATOM 0 H SER A 71 0.608 -2.305 8.714 1.00 0.82 H new ATOM 0 HA SER A 71 -0.717 -1.035 6.708 1.00 0.90 H new ATOM 0 HB2 SER A 71 -0.554 -3.016 5.519 1.00 0.99 H new ATOM 0 HB3 SER A 71 0.668 -3.247 6.754 1.00 0.99 H new ATOM 0 HG SER A 71 -1.627 -4.655 6.290 1.00 2.06 H new ATOM 1129 N LYS A 72 -2.847 -2.789 8.493 1.00 0.84 N ATOM 1130 CA LYS A 72 -4.250 -2.968 8.794 1.00 0.86 C ATOM 1131 C LYS A 72 -4.920 -1.624 9.047 1.00 0.75 C ATOM 1132 O LYS A 72 -6.049 -1.411 8.621 1.00 0.96 O ATOM 1133 CB LYS A 72 -4.375 -3.883 10.013 1.00 0.93 C ATOM 1134 CG LYS A 72 -5.669 -4.700 9.934 1.00 1.11 C ATOM 1135 CD LYS A 72 -6.581 -4.393 11.120 1.00 2.25 C ATOM 1136 CE LYS A 72 -7.681 -5.452 11.231 1.00 2.52 C ATOM 1137 NZ LYS A 72 -8.766 -4.990 12.121 1.00 4.06 N ATOM 0 H LYS A 72 -2.229 -3.330 9.098 1.00 0.84 H new ATOM 0 HA LYS A 72 -4.755 -3.427 7.944 1.00 0.86 H new ATOM 0 HB2 LYS A 72 -3.516 -4.553 10.063 1.00 0.93 H new ATOM 0 HB3 LYS A 72 -4.368 -3.287 10.926 1.00 0.93 H new ATOM 0 HG2 LYS A 72 -6.189 -4.476 9.003 1.00 1.11 H new ATOM 0 HG3 LYS A 72 -5.432 -5.764 9.918 1.00 1.11 H new ATOM 0 HD2 LYS A 72 -5.997 -4.368 12.040 1.00 2.25 H new ATOM 0 HD3 LYS A 72 -7.027 -3.406 10.999 1.00 2.25 H new ATOM 0 HE2 LYS A 72 -8.084 -5.670 10.242 1.00 2.52 H new ATOM 0 HE3 LYS A 72 -7.260 -6.381 11.615 1.00 2.52 H new ATOM 0 HZ1 LYS A 72 -9.501 -5.723 12.182 1.00 4.06 H new ATOM 0 HZ2 LYS A 72 -8.382 -4.805 13.070 1.00 4.06 H new ATOM 0 HZ3 LYS A 72 -9.180 -4.116 11.739 1.00 4.06 H new ATOM 1151 N THR A 73 -4.207 -0.695 9.688 1.00 0.52 N ATOM 1152 CA THR A 73 -4.688 0.669 9.888 1.00 0.50 C ATOM 1153 C THR A 73 -4.579 1.555 8.644 1.00 0.50 C ATOM 1154 O THR A 73 -4.885 2.743 8.672 1.00 0.63 O ATOM 1155 CB THR A 73 -3.977 1.269 11.107 1.00 0.56 C ATOM 1156 OG1 THR A 73 -4.928 1.960 11.877 1.00 1.19 O ATOM 1157 CG2 THR A 73 -2.883 2.270 10.775 1.00 1.26 C ATOM 0 H THR A 73 -3.282 -0.869 10.081 1.00 0.52 H new ATOM 0 HA THR A 73 -5.760 0.625 10.080 1.00 0.50 H new ATOM 0 HB THR A 73 -3.512 0.429 11.622 1.00 0.56 H new ATOM 0 HG1 THR A 73 -4.492 2.350 12.663 1.00 1.19 H new ATOM 0 HG21 THR A 73 -2.437 2.641 11.698 1.00 1.26 H new ATOM 0 HG22 THR A 73 -2.117 1.784 10.171 1.00 1.26 H new ATOM 0 HG23 THR A 73 -3.310 3.104 10.218 1.00 1.26 H new ATOM 1165 N PHE A 74 -4.146 0.978 7.542 1.00 0.56 N ATOM 1166 CA PHE A 74 -3.899 1.621 6.271 1.00 0.57 C ATOM 1167 C PHE A 74 -4.810 1.058 5.205 1.00 0.62 C ATOM 1168 O PHE A 74 -5.119 1.756 4.248 1.00 0.77 O ATOM 1169 CB PHE A 74 -2.433 1.418 5.859 1.00 0.64 C ATOM 1170 CG PHE A 74 -1.410 1.951 6.817 1.00 0.56 C ATOM 1171 CD1 PHE A 74 -1.765 2.940 7.743 1.00 2.07 C ATOM 1172 CD2 PHE A 74 -0.091 1.476 6.766 1.00 1.82 C ATOM 1173 CE1 PHE A 74 -0.836 3.414 8.669 1.00 2.10 C ATOM 1174 CE2 PHE A 74 0.850 1.985 7.662 1.00 1.84 C ATOM 1175 CZ PHE A 74 0.458 2.906 8.637 1.00 0.69 C ATOM 0 H PHE A 74 -3.944 -0.021 7.510 1.00 0.56 H new ATOM 0 HA PHE A 74 -4.102 2.687 6.377 1.00 0.57 H new ATOM 0 HB2 PHE A 74 -2.257 0.351 5.724 1.00 0.64 H new ATOM 0 HB3 PHE A 74 -2.278 1.892 4.890 1.00 0.64 H new ATOM 0 HD1 PHE A 74 -2.768 3.340 7.740 1.00 2.07 H new ATOM 0 HD2 PHE A 74 0.193 0.726 6.043 1.00 1.82 H new ATOM 0 HE1 PHE A 74 -1.116 4.161 9.397 1.00 2.10 H new ATOM 0 HE2 PHE A 74 1.880 1.667 7.602 1.00 1.84 H new ATOM 0 HZ PHE A 74 1.173 3.229 9.379 1.00 0.69 H new ATOM 1185 N ILE A 75 -5.210 -0.208 5.333 1.00 0.55 N ATOM 1186 CA ILE A 75 -6.038 -0.886 4.372 1.00 0.48 C ATOM 1187 C ILE A 75 -7.265 -0.010 4.175 1.00 0.50 C ATOM 1188 O ILE A 75 -7.995 0.308 5.111 1.00 0.60 O ATOM 1189 CB ILE A 75 -6.334 -2.322 4.844 1.00 0.49 C ATOM 1190 CG1 ILE A 75 -5.916 -3.341 3.773 1.00 0.67 C ATOM 1191 CG2 ILE A 75 -7.816 -2.507 5.189 1.00 0.73 C ATOM 1192 CD1 ILE A 75 -5.723 -4.726 4.402 1.00 0.94 C ATOM 0 H ILE A 75 -4.954 -0.791 6.130 1.00 0.55 H new ATOM 0 HA ILE A 75 -5.553 -1.018 3.405 1.00 0.48 H new ATOM 0 HB ILE A 75 -5.750 -2.494 5.748 1.00 0.49 H new ATOM 0 HG12 ILE A 75 -6.676 -3.391 2.993 1.00 0.67 H new ATOM 0 HG13 ILE A 75 -4.990 -3.019 3.296 1.00 0.67 H new ATOM 0 HG21 ILE A 75 -7.988 -3.532 5.518 1.00 0.73 H new ATOM 0 HG22 ILE A 75 -8.092 -1.818 5.987 1.00 0.73 H new ATOM 0 HG23 ILE A 75 -8.423 -2.303 4.307 1.00 0.73 H new ATOM 0 HD11 ILE A 75 -5.427 -5.438 3.631 1.00 0.94 H new ATOM 0 HD12 ILE A 75 -4.947 -4.674 5.165 1.00 0.94 H new ATOM 0 HD13 ILE A 75 -6.658 -5.052 4.857 1.00 0.94 H new ATOM 1204 N ILE A 76 -7.479 0.406 2.945 1.00 0.47 N ATOM 1205 CA ILE A 76 -8.615 1.201 2.561 1.00 0.51 C ATOM 1206 C ILE A 76 -9.495 0.407 1.619 1.00 0.57 C ATOM 1207 O ILE A 76 -10.448 0.958 1.083 1.00 0.76 O ATOM 1208 CB ILE A 76 -8.150 2.536 1.973 1.00 0.47 C ATOM 1209 CG1 ILE A 76 -7.308 2.343 0.702 1.00 0.47 C ATOM 1210 CG2 ILE A 76 -7.379 3.322 3.032 1.00 0.45 C ATOM 1211 CD1 ILE A 76 -8.201 2.410 -0.518 1.00 0.68 C ATOM 0 H ILE A 76 -6.851 0.193 2.170 1.00 0.47 H new ATOM 0 HA ILE A 76 -9.220 1.443 3.435 1.00 0.51 H new ATOM 0 HB ILE A 76 -9.032 3.105 1.678 1.00 0.47 H new ATOM 0 HG12 ILE A 76 -6.539 3.113 0.644 1.00 0.47 H new ATOM 0 HG13 ILE A 76 -6.795 1.382 0.737 1.00 0.47 H new ATOM 0 HG21 ILE A 76 -7.049 4.272 2.611 1.00 0.45 H new ATOM 0 HG22 ILE A 76 -8.026 3.510 3.889 1.00 0.45 H new ATOM 0 HG23 ILE A 76 -6.511 2.746 3.352 1.00 0.45 H new ATOM 0 HD11 ILE A 76 -7.600 2.273 -1.417 1.00 0.68 H new ATOM 0 HD12 ILE A 76 -8.954 1.624 -0.461 1.00 0.68 H new ATOM 0 HD13 ILE A 76 -8.693 3.382 -0.556 1.00 0.68 H new ATOM 1223 N GLY A 77 -9.185 -0.873 1.402 1.00 0.50 N ATOM 1224 CA GLY A 77 -9.950 -1.714 0.513 1.00 0.59 C ATOM 1225 C GLY A 77 -9.169 -2.971 0.198 1.00 0.43 C ATOM 1226 O GLY A 77 -8.397 -3.457 1.023 1.00 0.49 O ATOM 0 H GLY A 77 -8.395 -1.344 1.843 1.00 0.50 H new ATOM 0 HA2 GLY A 77 -10.903 -1.973 0.973 1.00 0.59 H new ATOM 0 HA3 GLY A 77 -10.176 -1.175 -0.407 1.00 0.59 H new ATOM 1230 N GLU A 78 -9.358 -3.484 -1.014 1.00 0.74 N ATOM 1231 CA GLU A 78 -8.623 -4.636 -1.494 1.00 0.66 C ATOM 1232 C GLU A 78 -8.922 -4.842 -2.967 1.00 0.60 C ATOM 1233 O GLU A 78 -9.984 -4.424 -3.432 1.00 0.74 O ATOM 1234 CB GLU A 78 -9.004 -5.867 -0.668 1.00 0.76 C ATOM 1235 CG GLU A 78 -10.491 -6.193 -0.789 1.00 1.77 C ATOM 1236 CD GLU A 78 -10.810 -7.446 0.017 1.00 1.86 C ATOM 1237 OE1 GLU A 78 -11.033 -7.312 1.240 1.00 2.65 O ATOM 1238 OE2 GLU A 78 -10.720 -8.550 -0.557 1.00 2.31 O ATOM 0 H GLU A 78 -10.026 -3.108 -1.687 1.00 0.74 H new ATOM 0 HA GLU A 78 -7.551 -4.473 -1.382 1.00 0.66 H new ATOM 0 HB2 GLU A 78 -8.416 -6.723 -0.999 1.00 0.76 H new ATOM 0 HB3 GLU A 78 -8.754 -5.694 0.379 1.00 0.76 H new ATOM 0 HG2 GLU A 78 -11.087 -5.355 -0.428 1.00 1.77 H new ATOM 0 HG3 GLU A 78 -10.756 -6.345 -1.835 1.00 1.77 H new ATOM 1245 N LEU A 79 -7.978 -5.454 -3.691 1.00 0.71 N ATOM 1246 CA LEU A 79 -8.141 -5.753 -5.106 1.00 0.86 C ATOM 1247 C LEU A 79 -9.519 -6.342 -5.318 1.00 0.56 C ATOM 1248 O LEU A 79 -9.964 -7.158 -4.511 1.00 0.66 O ATOM 1249 CB LEU A 79 -7.032 -6.712 -5.579 1.00 1.34 C ATOM 1250 CG LEU A 79 -5.843 -5.983 -6.207 1.00 0.84 C ATOM 1251 CD1 LEU A 79 -5.407 -4.793 -5.366 1.00 1.27 C ATOM 1252 CD2 LEU A 79 -4.670 -6.952 -6.415 1.00 1.77 C ATOM 0 H LEU A 79 -7.082 -5.753 -3.306 1.00 0.71 H new ATOM 0 HA LEU A 79 -8.052 -4.843 -5.699 1.00 0.86 H new ATOM 0 HB2 LEU A 79 -6.683 -7.302 -4.732 1.00 1.34 H new ATOM 0 HB3 LEU A 79 -7.448 -7.411 -6.305 1.00 1.34 H new ATOM 0 HG LEU A 79 -6.163 -5.602 -7.177 1.00 0.84 H new ATOM 0 HD11 LEU A 79 -4.560 -4.300 -5.844 1.00 1.27 H new ATOM 0 HD12 LEU A 79 -6.234 -4.088 -5.277 1.00 1.27 H new ATOM 0 HD13 LEU A 79 -5.114 -5.136 -4.374 1.00 1.27 H new ATOM 0 HD21 LEU A 79 -3.832 -6.418 -6.863 1.00 1.77 H new ATOM 0 HD22 LEU A 79 -4.365 -7.366 -5.454 1.00 1.77 H new ATOM 0 HD23 LEU A 79 -4.979 -7.761 -7.076 1.00 1.77 H new ATOM 1264 N HIS A 80 -10.188 -5.879 -6.376 1.00 0.47 N ATOM 1265 CA HIS A 80 -11.538 -6.306 -6.684 1.00 0.60 C ATOM 1266 C HIS A 80 -11.657 -7.832 -6.593 1.00 1.04 C ATOM 1267 O HIS A 80 -10.673 -8.566 -6.693 1.00 1.32 O ATOM 1268 CB HIS A 80 -11.943 -5.814 -8.078 1.00 0.67 C ATOM 1269 CG HIS A 80 -13.001 -4.746 -8.093 1.00 0.72 C ATOM 1270 ND1 HIS A 80 -13.968 -4.617 -9.063 1.00 1.23 N ATOM 1271 CD2 HIS A 80 -13.174 -3.728 -7.196 1.00 0.90 C ATOM 1272 CE1 HIS A 80 -14.704 -3.534 -8.755 1.00 1.25 C ATOM 1273 NE2 HIS A 80 -14.252 -2.957 -7.632 1.00 1.02 N ATOM 0 H HIS A 80 -9.804 -5.201 -7.035 1.00 0.47 H new ATOM 0 HA HIS A 80 -12.216 -5.870 -5.951 1.00 0.60 H new ATOM 0 HB2 HIS A 80 -11.056 -5.433 -8.584 1.00 0.67 H new ATOM 0 HB3 HIS A 80 -12.299 -6.665 -8.658 1.00 0.67 H new ATOM 0 HD2 HIS A 80 -12.582 -3.553 -6.310 1.00 0.90 H new ATOM 0 HE1 HIS A 80 -15.544 -3.178 -9.333 1.00 1.25 H new ATOM 0 HE2 HIS A 80 -14.623 -2.119 -7.184 1.00 1.02 H new ATOM 1281 N PRO A 81 -12.886 -8.331 -6.465 1.00 1.42 N ATOM 1282 CA PRO A 81 -13.108 -9.752 -6.310 1.00 1.97 C ATOM 1283 C PRO A 81 -12.900 -10.470 -7.633 1.00 2.01 C ATOM 1284 O PRO A 81 -12.193 -11.471 -7.708 1.00 2.29 O ATOM 1285 CB PRO A 81 -14.548 -9.887 -5.818 1.00 2.45 C ATOM 1286 CG PRO A 81 -15.231 -8.552 -6.142 1.00 2.31 C ATOM 1287 CD PRO A 81 -14.117 -7.563 -6.483 1.00 1.62 C ATOM 0 HA PRO A 81 -12.409 -10.204 -5.607 1.00 1.97 H new ATOM 0 HB2 PRO A 81 -15.054 -10.715 -6.314 1.00 2.45 H new ATOM 0 HB3 PRO A 81 -14.577 -10.091 -4.748 1.00 2.45 H new ATOM 0 HG2 PRO A 81 -15.920 -8.663 -6.979 1.00 2.31 H new ATOM 0 HG3 PRO A 81 -15.815 -8.199 -5.292 1.00 2.31 H new ATOM 0 HD2 PRO A 81 -14.281 -7.111 -7.461 1.00 1.62 H new ATOM 0 HD3 PRO A 81 -14.081 -6.750 -5.758 1.00 1.62 H new ATOM 1295 N ASP A 82 -13.504 -9.942 -8.694 1.00 2.36 N ATOM 1296 CA ASP A 82 -13.358 -10.529 -10.017 1.00 2.56 C ATOM 1297 C ASP A 82 -11.954 -10.271 -10.529 1.00 2.39 C ATOM 1298 O ASP A 82 -11.447 -11.028 -11.350 1.00 2.46 O ATOM 1299 CB ASP A 82 -14.335 -9.889 -11.005 1.00 2.96 C ATOM 1300 CG ASP A 82 -15.728 -10.503 -10.950 1.00 4.07 C ATOM 1301 OD1 ASP A 82 -15.806 -11.750 -10.986 1.00 4.91 O ATOM 1302 OD2 ASP A 82 -16.691 -9.710 -10.902 1.00 4.66 O ATOM 0 H ASP A 82 -14.096 -9.112 -8.661 1.00 2.36 H new ATOM 0 HA ASP A 82 -13.559 -11.597 -9.937 1.00 2.56 H new ATOM 0 HB2 ASP A 82 -14.406 -8.822 -10.796 1.00 2.96 H new ATOM 0 HB3 ASP A 82 -13.939 -9.990 -12.016 1.00 2.96 H new ATOM 1307 N ASP A 83 -11.303 -9.235 -10.002 1.00 2.30 N ATOM 1308 CA ASP A 83 -9.953 -8.864 -10.387 1.00 2.37 C ATOM 1309 C ASP A 83 -8.956 -9.678 -9.568 1.00 2.22 C ATOM 1310 O ASP A 83 -7.748 -9.459 -9.639 1.00 2.42 O ATOM 1311 CB ASP A 83 -9.694 -7.373 -10.159 1.00 2.60 C ATOM 1312 CG ASP A 83 -10.562 -6.436 -11.008 1.00 4.21 C ATOM 1313 OD1 ASP A 83 -11.505 -6.934 -11.662 1.00 5.36 O ATOM 1314 OD2 ASP A 83 -10.297 -5.212 -10.951 1.00 4.78 O ATOM 0 H ASP A 83 -11.707 -8.627 -9.289 1.00 2.30 H new ATOM 0 HA ASP A 83 -9.833 -9.071 -11.450 1.00 2.37 H new ATOM 0 HB2 ASP A 83 -9.860 -7.146 -9.106 1.00 2.60 H new ATOM 0 HB3 ASP A 83 -8.645 -7.164 -10.368 1.00 2.60 H new ATOM 1319 N ARG A 84 -9.452 -10.621 -8.763 1.00 2.20 N ATOM 1320 CA ARG A 84 -8.601 -11.434 -7.923 1.00 2.33 C ATOM 1321 C ARG A 84 -7.945 -12.518 -8.761 1.00 2.36 C ATOM 1322 O ARG A 84 -6.820 -12.920 -8.485 1.00 2.71 O ATOM 1323 CB ARG A 84 -9.433 -12.079 -6.812 1.00 2.63 C ATOM 1324 CG ARG A 84 -8.531 -12.822 -5.821 1.00 3.00 C ATOM 1325 CD ARG A 84 -8.980 -14.274 -5.655 1.00 3.93 C ATOM 1326 NE ARG A 84 -8.408 -14.860 -4.433 1.00 4.49 N ATOM 1327 CZ ARG A 84 -8.911 -15.912 -3.780 1.00 5.43 C ATOM 1328 NH1 ARG A 84 -9.999 -16.529 -4.241 1.00 6.03 N ATOM 1329 NH2 ARG A 84 -8.325 -16.350 -2.667 1.00 6.23 N ATOM 0 H ARG A 84 -10.446 -10.833 -8.683 1.00 2.20 H new ATOM 0 HA ARG A 84 -7.831 -10.805 -7.476 1.00 2.33 H new ATOM 0 HB2 ARG A 84 -10.004 -11.313 -6.288 1.00 2.63 H new ATOM 0 HB3 ARG A 84 -10.153 -12.772 -7.246 1.00 2.63 H new ATOM 0 HG2 ARG A 84 -7.499 -12.794 -6.171 1.00 3.00 H new ATOM 0 HG3 ARG A 84 -8.553 -12.318 -4.855 1.00 3.00 H new ATOM 0 HD2 ARG A 84 -10.068 -14.320 -5.611 1.00 3.93 H new ATOM 0 HD3 ARG A 84 -8.671 -14.857 -6.523 1.00 3.93 H new ATOM 0 HE ARG A 84 -7.563 -14.431 -4.055 1.00 4.49 H new ATOM 0 HH11 ARG A 84 -10.450 -16.198 -5.094 1.00 6.03 H new ATOM 0 HH12 ARG A 84 -10.381 -17.332 -3.741 1.00 6.03 H new ATOM 0 HH21 ARG A 84 -7.491 -15.882 -2.312 1.00 6.23 H new ATOM 0 HH22 ARG A 84 -8.710 -17.153 -2.170 1.00 6.23 H new ATOM 1343 N SER A 85 -8.652 -13.005 -9.780 1.00 2.32 N ATOM 1344 CA SER A 85 -8.151 -14.060 -10.646 1.00 2.65 C ATOM 1345 C SER A 85 -8.283 -13.627 -12.100 1.00 3.28 C ATOM 1346 O SER A 85 -8.562 -14.430 -12.985 1.00 3.83 O ATOM 1347 CB SER A 85 -8.879 -15.382 -10.371 1.00 2.99 C ATOM 1348 OG SER A 85 -7.952 -16.390 -10.015 1.00 3.38 O ATOM 0 H SER A 85 -9.586 -12.677 -10.024 1.00 2.32 H new ATOM 0 HA SER A 85 -7.095 -14.233 -10.436 1.00 2.65 H new ATOM 0 HB2 SER A 85 -9.604 -15.245 -9.568 1.00 2.99 H new ATOM 0 HB3 SER A 85 -9.437 -15.688 -11.256 1.00 2.99 H new ATOM 0 HG SER A 85 -8.430 -17.227 -9.841 1.00 3.38 H new ATOM 1354 N LYS A 86 -8.089 -12.336 -12.359 1.00 3.61 N ATOM 1355 CA LYS A 86 -8.187 -11.800 -13.709 1.00 4.80 C ATOM 1356 C LYS A 86 -6.886 -11.113 -14.079 1.00 5.57 C ATOM 1357 O LYS A 86 -6.872 -10.005 -14.603 1.00 6.64 O ATOM 1358 CB LYS A 86 -9.420 -10.897 -13.836 1.00 5.36 C ATOM 1359 CG LYS A 86 -10.554 -11.612 -14.581 1.00 5.97 C ATOM 1360 CD LYS A 86 -11.284 -10.621 -15.490 1.00 7.27 C ATOM 1361 CE LYS A 86 -12.295 -11.362 -16.371 1.00 7.87 C ATOM 1362 NZ LYS A 86 -13.658 -10.818 -16.191 1.00 8.60 N ATOM 0 H LYS A 86 -7.862 -11.642 -11.647 1.00 3.61 H new ATOM 0 HA LYS A 86 -8.332 -12.606 -14.428 1.00 4.80 H new ATOM 0 HB2 LYS A 86 -9.762 -10.602 -12.844 1.00 5.36 H new ATOM 0 HB3 LYS A 86 -9.152 -9.983 -14.366 1.00 5.36 H new ATOM 0 HG2 LYS A 86 -10.151 -12.434 -15.173 1.00 5.97 H new ATOM 0 HG3 LYS A 86 -11.253 -12.047 -13.867 1.00 5.97 H new ATOM 0 HD2 LYS A 86 -11.796 -9.871 -14.887 1.00 7.27 H new ATOM 0 HD3 LYS A 86 -10.565 -10.091 -16.115 1.00 7.27 H new ATOM 0 HE2 LYS A 86 -12.001 -11.277 -17.417 1.00 7.87 H new ATOM 0 HE3 LYS A 86 -12.288 -12.424 -16.124 1.00 7.87 H new ATOM 0 HZ1 LYS A 86 -14.322 -11.338 -16.799 1.00 8.60 H new ATOM 0 HZ2 LYS A 86 -13.945 -10.922 -15.197 1.00 8.60 H new ATOM 0 HZ3 LYS A 86 -13.667 -9.811 -16.450 1.00 8.60 H new ATOM 1376 N LEU A 87 -5.774 -11.782 -13.787 1.00 5.57 N ATOM 1377 CA LEU A 87 -4.463 -11.237 -14.098 1.00 6.67 C ATOM 1378 C LEU A 87 -3.815 -12.087 -15.180 1.00 7.69 C ATOM 1379 O LEU A 87 -3.438 -11.575 -16.229 1.00 8.37 O ATOM 1380 CB LEU A 87 -3.601 -11.188 -12.832 1.00 6.53 C ATOM 1381 CG LEU A 87 -4.141 -10.210 -11.767 1.00 5.83 C ATOM 1382 CD1 LEU A 87 -4.308 -10.919 -10.414 1.00 5.24 C ATOM 1383 CD2 LEU A 87 -3.217 -8.994 -11.632 1.00 6.57 C ATOM 0 H LEU A 87 -5.758 -12.698 -13.338 1.00 5.57 H new ATOM 0 HA LEU A 87 -4.561 -10.217 -14.470 1.00 6.67 H new ATOM 0 HB2 LEU A 87 -3.542 -12.188 -12.401 1.00 6.53 H new ATOM 0 HB3 LEU A 87 -2.586 -10.897 -13.102 1.00 6.53 H new ATOM 0 HG LEU A 87 -5.121 -9.859 -12.091 1.00 5.83 H new ATOM 0 HD11 LEU A 87 -4.690 -10.212 -9.677 1.00 5.24 H new ATOM 0 HD12 LEU A 87 -5.010 -11.746 -10.521 1.00 5.24 H new ATOM 0 HD13 LEU A 87 -3.343 -11.303 -10.083 1.00 5.24 H new ATOM 0 HD21 LEU A 87 -3.615 -8.317 -10.876 1.00 6.57 H new ATOM 0 HD22 LEU A 87 -2.222 -9.325 -11.335 1.00 6.57 H new ATOM 0 HD23 LEU A 87 -3.156 -8.475 -12.589 1.00 6.57 H new ATOM 1395 N SER A 88 -3.688 -13.392 -14.931 1.00 8.21 N ATOM 1396 CA SER A 88 -3.090 -14.312 -15.886 1.00 9.28 C ATOM 1397 C SER A 88 -3.948 -14.386 -17.138 1.00 9.59 C ATOM 1398 O SER A 88 -4.920 -15.139 -17.188 1.00 9.41 O ATOM 1399 CB SER A 88 -2.927 -15.706 -15.273 1.00 9.51 C ATOM 1400 OG SER A 88 -1.605 -15.861 -14.798 1.00 10.51 O ATOM 0 H SER A 88 -3.997 -13.834 -14.065 1.00 8.21 H new ATOM 0 HA SER A 88 -2.100 -13.940 -16.151 1.00 9.28 H new ATOM 0 HB2 SER A 88 -3.636 -15.841 -14.456 1.00 9.51 H new ATOM 0 HB3 SER A 88 -3.149 -16.470 -16.018 1.00 9.51 H new ATOM 0 HG SER A 88 -1.501 -16.752 -14.404 1.00 10.51 H new ATOM 1406 N LYS A 89 -3.604 -13.588 -18.149 1.00 10.36 N ATOM 1407 CA LYS A 89 -4.339 -13.580 -19.394 1.00 10.93 C ATOM 1408 C LYS A 89 -3.576 -12.769 -20.441 1.00 12.01 C ATOM 1409 O LYS A 89 -3.344 -11.577 -20.251 1.00 12.37 O ATOM 1410 CB LYS A 89 -5.764 -13.053 -19.172 1.00 10.65 C ATOM 1411 CG LYS A 89 -6.774 -13.997 -19.845 1.00 11.15 C ATOM 1412 CD LYS A 89 -7.815 -13.211 -20.644 1.00 11.68 C ATOM 1413 CE LYS A 89 -8.233 -13.995 -21.891 1.00 12.67 C ATOM 1414 NZ LYS A 89 -9.578 -13.583 -22.338 1.00 13.21 N ATOM 0 H LYS A 89 -2.817 -12.940 -18.120 1.00 10.36 H new ATOM 0 HA LYS A 89 -4.432 -14.599 -19.770 1.00 10.93 H new ATOM 0 HB2 LYS A 89 -5.974 -12.981 -18.105 1.00 10.65 H new ATOM 0 HB3 LYS A 89 -5.859 -12.048 -19.584 1.00 10.65 H new ATOM 0 HG2 LYS A 89 -6.248 -14.686 -20.506 1.00 11.15 H new ATOM 0 HG3 LYS A 89 -7.273 -14.601 -19.087 1.00 11.15 H new ATOM 0 HD2 LYS A 89 -8.688 -13.013 -20.021 1.00 11.68 H new ATOM 0 HD3 LYS A 89 -7.405 -12.244 -20.935 1.00 11.68 H new ATOM 0 HE2 LYS A 89 -7.511 -13.828 -22.691 1.00 12.67 H new ATOM 0 HE3 LYS A 89 -8.227 -15.063 -21.674 1.00 12.67 H new ATOM 0 HZ1 LYS A 89 -9.844 -14.126 -23.184 1.00 13.21 H new ATOM 0 HZ2 LYS A 89 -10.267 -13.765 -21.580 1.00 13.21 H new ATOM 0 HZ3 LYS A 89 -9.573 -12.568 -22.565 1.00 13.21 H new ATOM 1428 N PRO A 90 -3.136 -13.418 -21.523 1.00 12.82 N ATOM 1429 CA PRO A 90 -2.382 -12.767 -22.574 1.00 14.07 C ATOM 1430 C PRO A 90 -3.293 -11.888 -23.418 1.00 14.44 C ATOM 1431 O PRO A 90 -4.256 -12.365 -24.014 1.00 14.31 O ATOM 1432 CB PRO A 90 -1.738 -13.887 -23.389 1.00 14.90 C ATOM 1433 CG PRO A 90 -2.520 -15.157 -23.039 1.00 14.23 C ATOM 1434 CD PRO A 90 -3.350 -14.825 -21.802 1.00 12.86 C ATOM 0 HA PRO A 90 -1.615 -12.102 -22.176 1.00 14.07 H new ATOM 0 HB2 PRO A 90 -1.793 -13.675 -24.457 1.00 14.90 H new ATOM 0 HB3 PRO A 90 -0.683 -13.996 -23.139 1.00 14.90 H new ATOM 0 HG2 PRO A 90 -3.161 -15.459 -23.867 1.00 14.23 H new ATOM 0 HG3 PRO A 90 -1.843 -15.988 -22.841 1.00 14.23 H new ATOM 0 HD2 PRO A 90 -4.406 -15.028 -21.978 1.00 12.86 H new ATOM 0 HD3 PRO A 90 -3.044 -15.439 -20.955 1.00 12.86 H new ATOM 1442 N MET A 91 -2.987 -10.591 -23.443 1.00 15.16 N ATOM 1443 CA MET A 91 -3.776 -9.627 -24.186 1.00 15.74 C ATOM 1444 C MET A 91 -3.575 -9.830 -25.673 1.00 16.72 C ATOM 1445 O MET A 91 -4.550 -10.006 -26.390 1.00 16.74 O ATOM 1446 CB MET A 91 -3.364 -8.206 -23.798 1.00 16.50 C ATOM 1447 CG MET A 91 -4.589 -7.317 -23.636 1.00 16.58 C ATOM 1448 SD MET A 91 -4.126 -5.722 -22.925 1.00 17.77 S ATOM 1449 CE MET A 91 -5.263 -5.669 -21.523 1.00 17.69 C ATOM 0 H MET A 91 -2.190 -10.188 -22.950 1.00 15.16 H new ATOM 0 HA MET A 91 -4.829 -9.772 -23.945 1.00 15.74 H new ATOM 0 HB2 MET A 91 -2.798 -8.227 -22.867 1.00 16.50 H new ATOM 0 HB3 MET A 91 -2.706 -7.791 -24.561 1.00 16.50 H new ATOM 0 HG2 MET A 91 -5.066 -7.165 -24.604 1.00 16.58 H new ATOM 0 HG3 MET A 91 -5.320 -7.809 -22.994 1.00 16.58 H new ATOM 0 HE1 MET A 91 -5.113 -4.743 -20.968 1.00 17.69 H new ATOM 0 HE2 MET A 91 -6.290 -5.713 -21.886 1.00 17.69 H new ATOM 0 HE3 MET A 91 -5.073 -6.519 -20.868 1.00 17.69 H new ATOM 1459 N GLU A 92 -2.308 -9.818 -26.101 1.00 17.78 N ATOM 1460 CA GLU A 92 -1.939 -9.977 -27.496 1.00 18.97 C ATOM 1461 C GLU A 92 -2.510 -8.838 -28.338 1.00 19.63 C ATOM 1462 O GLU A 92 -3.692 -8.789 -28.666 1.00 19.15 O ATOM 1463 CB GLU A 92 -2.394 -11.345 -28.012 1.00 18.83 C ATOM 1464 CG GLU A 92 -1.225 -12.100 -28.643 1.00 19.92 C ATOM 1465 CD GLU A 92 -1.726 -13.271 -29.489 1.00 20.44 C ATOM 1466 OE1 GLU A 92 -2.779 -13.843 -29.125 1.00 19.96 O ATOM 1467 OE2 GLU A 92 -1.043 -13.583 -30.488 1.00 21.48 O ATOM 0 H GLU A 92 -1.510 -9.696 -25.478 1.00 17.78 H new ATOM 0 HA GLU A 92 -0.853 -9.932 -27.581 1.00 18.97 H new ATOM 0 HB2 GLU A 92 -2.810 -11.929 -27.191 1.00 18.83 H new ATOM 0 HB3 GLU A 92 -3.189 -11.216 -28.746 1.00 18.83 H new ATOM 0 HG2 GLU A 92 -0.641 -11.421 -29.264 1.00 19.92 H new ATOM 0 HG3 GLU A 92 -0.560 -12.469 -27.862 1.00 19.92 H new ATOM 1474 N THR A 93 -1.670 -7.869 -28.672 1.00 20.89 N ATOM 1475 CA THR A 93 -2.106 -6.743 -29.475 1.00 21.72 C ATOM 1476 C THR A 93 -1.295 -6.711 -30.750 1.00 22.96 C ATOM 1477 O THR A 93 -0.125 -7.091 -30.727 1.00 23.50 O ATOM 1478 CB THR A 93 -1.989 -5.481 -28.625 1.00 22.09 C ATOM 1479 OG1 THR A 93 -2.951 -5.590 -27.597 1.00 21.69 O ATOM 1480 CG2 THR A 93 -2.295 -4.206 -29.404 1.00 22.79 C ATOM 0 H THR A 93 -0.687 -7.842 -28.399 1.00 20.89 H new ATOM 0 HA THR A 93 -3.149 -6.825 -29.780 1.00 21.72 H new ATOM 0 HB THR A 93 -0.964 -5.408 -28.262 1.00 22.09 H new ATOM 0 HG1 THR A 93 -2.908 -4.796 -27.024 1.00 21.69 H new ATOM 0 HG21 THR A 93 -2.195 -3.344 -28.745 1.00 22.79 H new ATOM 0 HG22 THR A 93 -1.596 -4.111 -30.235 1.00 22.79 H new ATOM 0 HG23 THR A 93 -3.313 -4.251 -29.790 1.00 22.79 H new ATOM 1488 N LEU A 94 -1.957 -6.335 -31.850 1.00 23.52 N ATOM 1489 CA LEU A 94 -1.301 -6.237 -33.140 1.00 24.81 C ATOM 1490 C LEU A 94 -0.063 -5.296 -33.048 1.00 25.64 C ATOM 1491 O LEU A 94 0.207 -4.691 -31.987 1.00 25.70 O ATOM 1492 CB LEU A 94 -2.404 -6.141 -34.248 1.00 25.22 C ATOM 1493 CG LEU A 94 -1.957 -6.475 -35.680 1.00 26.51 C ATOM 1494 CD1 LEU A 94 -0.948 -5.450 -36.174 1.00 27.74 C ATOM 1495 CD2 LEU A 94 -1.419 -7.906 -35.791 1.00 26.81 C ATOM 1496 OXT LEU A 94 0.800 -5.418 -33.931 1.00 26.43 O ATOM 0 H LEU A 94 -2.948 -6.095 -31.863 1.00 23.52 H new ATOM 0 HA LEU A 94 -0.768 -7.119 -33.495 1.00 24.81 H new ATOM 0 HB2 LEU A 94 -3.220 -6.812 -33.978 1.00 25.22 H new ATOM 0 HB3 LEU A 94 -2.808 -5.129 -34.242 1.00 25.22 H new ATOM 0 HG LEU A 94 -2.833 -6.424 -36.327 1.00 26.51 H new ATOM 0 HD11 LEU A 94 -0.642 -5.701 -37.189 1.00 27.74 H new ATOM 0 HD12 LEU A 94 -1.402 -4.459 -36.167 1.00 27.74 H new ATOM 0 HD13 LEU A 94 -0.076 -5.454 -35.520 1.00 27.74 H new ATOM 0 HD21 LEU A 94 -1.114 -8.101 -36.819 1.00 26.81 H new ATOM 0 HD22 LEU A 94 -0.561 -8.024 -35.129 1.00 26.81 H new ATOM 0 HD23 LEU A 94 -2.199 -8.611 -35.504 1.00 26.81 H new TER 1508 LEU A 94 HETATM 1509 FE HEM A 95 8.149 -0.488 5.983 1.00 0.36 FE HETATM 1510 CHA HEM A 95 10.972 -0.548 7.927 1.00 0.46 C HETATM 1511 CHB HEM A 95 6.143 -0.288 8.584 1.00 0.28 C HETATM 1512 CHC HEM A 95 5.592 -0.734 3.746 1.00 0.32 C HETATM 1513 CHD HEM A 95 10.373 -0.223 3.106 1.00 0.34 C HETATM 1514 NA HEM A 95 8.500 -0.443 7.904 1.00 0.34 N HETATM 1515 C1A HEM A 95 9.709 -0.556 8.507 1.00 0.41 C HETATM 1516 C2A HEM A 95 9.477 -0.653 9.934 1.00 0.43 C HETATM 1517 C3A HEM A 95 8.132 -0.358 10.153 1.00 0.35 C HETATM 1518 C4A HEM A 95 7.513 -0.273 8.829 1.00 0.30 C HETATM 1519 CMA HEM A 95 7.346 -0.664 11.416 1.00 0.50 C HETATM 1520 CAA HEM A 95 10.562 -0.913 10.962 1.00 0.50 C HETATM 1521 CBA HEM A 95 11.351 -2.208 10.702 1.00 1.52 C HETATM 1522 CGA HEM A 95 12.851 -2.099 10.980 1.00 1.88 C HETATM 1523 O1A HEM A 95 13.610 -2.675 10.170 1.00 2.82 O HETATM 1524 O2A HEM A 95 13.214 -1.461 11.992 1.00 2.47 O HETATM 1525 NB HEM A 95 6.242 -0.546 6.130 1.00 0.29 N HETATM 1526 C1B HEM A 95 5.592 -0.451 7.311 1.00 0.29 C HETATM 1527 C2B HEM A 95 4.182 -0.563 7.041 1.00 0.33 C HETATM 1528 C3B HEM A 95 4.049 -0.675 5.678 1.00 0.34 C HETATM 1529 C4B HEM A 95 5.360 -0.649 5.103 1.00 0.31 C HETATM 1530 CMB HEM A 95 3.133 -0.562 8.096 1.00 0.36 C HETATM 1531 CAB HEM A 95 2.827 -1.019 4.847 1.00 0.44 C HETATM 1532 CBB HEM A 95 1.834 -1.786 5.289 1.00 0.69 C HETATM 1533 NC HEM A 95 8.007 -0.480 3.819 1.00 0.30 N HETATM 1534 C1C HEM A 95 6.832 -0.643 3.181 1.00 0.31 C HETATM 1535 C2C HEM A 95 7.062 -0.719 1.764 1.00 0.34 C HETATM 1536 C3C HEM A 95 8.411 -0.554 1.593 1.00 0.35 C HETATM 1537 C4C HEM A 95 9.020 -0.403 2.890 1.00 0.32 C HETATM 1538 CMC HEM A 95 6.005 -0.971 0.728 1.00 0.40 C HETATM 1539 CAC HEM A 95 9.160 -0.444 0.283 1.00 0.37 C HETATM 1540 CBC HEM A 95 8.590 -0.046 -0.869 1.00 0.55 C HETATM 1541 ND HEM A 95 10.291 -0.343 5.589 1.00 0.35 N HETATM 1542 C1D HEM A 95 10.928 -0.211 4.377 1.00 0.35 C HETATM 1543 C2D HEM A 95 12.337 -0.039 4.632 1.00 0.41 C HETATM 1544 C3D HEM A 95 12.508 -0.115 6.000 1.00 0.44 C HETATM 1545 C4D HEM A 95 11.206 -0.359 6.576 1.00 0.41 C HETATM 1546 CMD HEM A 95 13.387 0.226 3.570 1.00 0.47 C HETATM 1547 CAD HEM A 95 13.792 0.056 6.789 1.00 0.52 C HETATM 1548 CBD HEM A 95 13.781 1.186 7.831 1.00 2.46 C HETATM 1549 CGD HEM A 95 15.191 1.466 8.326 1.00 3.14 C HETATM 1550 O1D HEM A 95 15.665 2.597 8.080 1.00 4.41 O HETATM 1551 O2D HEM A 95 15.772 0.541 8.934 1.00 3.29 O HETATM 0 HMA1 HEM A 95 6.328 -0.290 11.310 1.00 0.50 H new HETATM 0 HMA2 HEM A 95 7.824 -0.180 12.268 1.00 0.50 H new HETATM 0 HMA3 HEM A 95 7.322 -1.742 11.577 1.00 0.50 H new HETATM 0 HMB1 HEM A 95 3.539 -0.989 9.013 1.00 0.36 H new HETATM 0 HMB2 HEM A 95 2.282 -1.157 7.764 1.00 0.36 H new HETATM 0 HMB3 HEM A 95 2.808 0.461 8.285 1.00 0.36 H new HETATM 0 HMC1 HEM A 95 6.284 -0.479 -0.204 1.00 0.40 H new HETATM 0 HMC2 HEM A 95 5.052 -0.574 1.077 1.00 0.40 H new HETATM 0 HMC3 HEM A 95 5.911 -2.043 0.558 1.00 0.40 H new HETATM 0 HMD1 HEM A 95 13.081 -0.237 2.632 1.00 0.47 H new HETATM 0 HMD2 HEM A 95 14.341 -0.195 3.888 1.00 0.47 H new HETATM 0 HMD3 HEM A 95 13.496 1.301 3.426 1.00 0.47 H new HETATM 0 HBB1 HEM A 95 0.981 -1.998 4.645 1.00 0.69 H new HETATM 0 HBB2 HEM A 95 1.873 -2.202 6.296 1.00 0.69 H new HETATM 0 HBC1 HEM A 95 9.186 0.012 -1.780 1.00 0.55 H new HETATM 0 HBC2 HEM A 95 7.533 0.218 -0.891 1.00 0.55 H new HETATM 0 HBA1 HEM A 95 11.207 -2.505 9.663 1.00 1.52 H new HETATM 0 HBA2 HEM A 95 10.936 -3.003 11.321 1.00 1.52 H new HETATM 0 HAA1 HEM A 95 10.109 -0.964 11.952 1.00 0.50 H new HETATM 0 HAA2 HEM A 95 11.253 -0.070 10.971 1.00 0.50 H new HETATM 0 HBD1 HEM A 95 13.143 0.909 8.670 1.00 2.46 H new HETATM 0 HBD2 HEM A 95 13.357 2.089 7.392 1.00 2.46 H new HETATM 0 HAD1 HEM A 95 14.607 0.239 6.089 1.00 0.52 H new HETATM 0 HAD2 HEM A 95 14.013 -0.882 7.298 1.00 0.52 H new HETATM 0 HHA HEM A 95 11.825 -0.699 8.572 1.00 0.46 H new HETATM 0 HHB HEM A 95 5.472 -0.167 9.421 1.00 0.28 H new HETATM 0 HHC HEM A 95 4.745 -0.881 3.093 1.00 0.32 H new HETATM 0 HHD HEM A 95 11.022 -0.087 2.254 1.00 0.34 H new HETATM 0 HAB HEM A 95 2.759 -0.617 3.836 1.00 0.44 H new HETATM 0 HAC HEM A 95 10.219 -0.701 0.272 1.00 0.37 H new