USER MOD reduce.3.24.130724 H: found=0, std=0, add=563, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 566 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 15 ASN : amide:sc= -0.0454 K(o=-1.5,f=-7.4!) USER MOD Set 1.2: A 25 MET CE :methyl 149:sc= -1.47 (180deg=-3.21!) USER MOD Single : A 18 CYS SG : rot -80:sc= -4.64! USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN :FLIP amide:sc= 0 F(o=-0.96,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS : no HD1:sc= -0.115 X(o=-0.12,f=-0.16) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.829 X(o=-0.83,f=-1.2) USER MOD Single : A 50 THR OG1 : rot -16:sc= 1.07 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0.779 USER MOD Single : A 59 CYS SG : rot 21:sc= 0.11 USER MOD Single : A 64 MET CE :methyl -124:sc= -0.236 (180deg=-0.799) USER MOD Single : A 66 SER OG : rot -20:sc= 0.648 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 SER OG : rot 110:sc= -0.951 USER MOD Single : A 83 ASN : amide:sc= -0.0787 K(o=-0.079,f=-0.68) USER MOD Single : A 84 LYS NZ :NH3+ 176:sc= 1.03 (180deg=1.01) USER MOD Single : A 85 THR OG1 : rot 48:sc= 0.992 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 15 -5.602 5.662 5.036 1.00 0.92 N ATOM 2 CA ASN A 15 -6.531 4.870 5.870 1.00 0.85 C ATOM 3 C ASN A 15 -7.932 5.470 5.836 1.00 0.80 C ATOM 4 O ASN A 15 -8.914 4.784 6.115 1.00 0.75 O ATOM 5 CB ASN A 15 -6.033 4.810 7.317 1.00 0.93 C ATOM 6 CG ASN A 15 -6.895 3.926 8.198 1.00 1.63 C ATOM 7 OD1 ASN A 15 -7.438 2.918 7.746 1.00 2.49 O ATOM 8 ND2 ASN A 15 -7.039 4.304 9.459 1.00 1.95 N ATOM 0 HA ASN A 15 -6.570 3.860 5.463 1.00 0.85 H new ATOM 0 HB2 ASN A 15 -5.008 4.439 7.329 1.00 0.93 H new ATOM 0 HB3 ASN A 15 -6.012 5.818 7.731 1.00 0.93 H new ATOM 0 HD21 ASN A 15 -7.617 3.753 10.094 1.00 1.95 H new ATOM 0 HD22 ASN A 15 -6.572 5.146 9.795 1.00 1.95 H new ATOM 17 N ASP A 16 -8.033 6.737 5.446 1.00 0.85 N ATOM 18 CA ASP A 16 -9.289 7.478 5.544 1.00 0.87 C ATOM 19 C ASP A 16 -10.377 6.836 4.689 1.00 0.75 C ATOM 20 O ASP A 16 -11.508 6.649 5.138 1.00 0.74 O ATOM 21 CB ASP A 16 -9.050 8.923 5.099 1.00 1.00 C ATOM 22 CG ASP A 16 -10.291 9.786 5.172 1.00 1.63 C ATOM 23 OD1 ASP A 16 -10.756 10.065 6.295 1.00 1.81 O ATOM 24 OD2 ASP A 16 -10.815 10.179 4.110 1.00 2.46 O ATOM 0 H ASP A 16 -7.258 7.275 5.058 1.00 0.85 H new ATOM 0 HA ASP A 16 -9.630 7.460 6.579 1.00 0.87 H new ATOM 0 HB2 ASP A 16 -8.272 9.364 5.723 1.00 1.00 H new ATOM 0 HB3 ASP A 16 -8.676 8.923 4.075 1.00 1.00 H new ATOM 29 N ILE A 17 -10.013 6.485 3.464 1.00 0.70 N ATOM 30 CA ILE A 17 -10.944 5.852 2.536 1.00 0.64 C ATOM 31 C ILE A 17 -11.379 4.481 3.046 1.00 0.57 C ATOM 32 O ILE A 17 -12.571 4.182 3.107 1.00 0.57 O ATOM 33 CB ILE A 17 -10.337 5.703 1.117 1.00 0.65 C ATOM 34 CG1 ILE A 17 -10.189 7.071 0.449 1.00 0.74 C ATOM 35 CG2 ILE A 17 -11.197 4.791 0.250 1.00 0.65 C ATOM 36 CD1 ILE A 17 -9.106 7.938 1.043 1.00 0.80 C ATOM 0 H ILE A 17 -9.076 6.628 3.087 1.00 0.70 H new ATOM 0 HA ILE A 17 -11.813 6.506 2.472 1.00 0.64 H new ATOM 0 HB ILE A 17 -9.350 5.252 1.221 1.00 0.65 H new ATOM 0 HG12 ILE A 17 -9.980 6.924 -0.611 1.00 0.74 H new ATOM 0 HG13 ILE A 17 -11.140 7.600 0.516 1.00 0.74 H new ATOM 0 HG21 ILE A 17 -10.750 4.703 -0.740 1.00 0.65 H new ATOM 0 HG22 ILE A 17 -11.259 3.805 0.709 1.00 0.65 H new ATOM 0 HG23 ILE A 17 -12.198 5.213 0.160 1.00 0.65 H new ATOM 0 HD11 ILE A 17 -9.069 8.889 0.511 1.00 0.80 H new ATOM 0 HD12 ILE A 17 -9.322 8.119 2.096 1.00 0.80 H new ATOM 0 HD13 ILE A 17 -8.144 7.433 0.951 1.00 0.80 H new ATOM 48 N CYS A 18 -10.406 3.667 3.440 1.00 0.55 N ATOM 49 CA CYS A 18 -10.675 2.302 3.884 1.00 0.51 C ATOM 50 C CYS A 18 -11.559 2.312 5.126 1.00 0.53 C ATOM 51 O CYS A 18 -12.483 1.506 5.265 1.00 0.51 O ATOM 52 CB CYS A 18 -9.355 1.586 4.181 1.00 0.52 C ATOM 53 SG CYS A 18 -9.539 -0.128 4.716 1.00 1.35 S ATOM 0 H CYS A 18 -9.420 3.929 3.461 1.00 0.55 H new ATOM 0 HA CYS A 18 -11.200 1.769 3.091 1.00 0.51 H new ATOM 0 HB2 CYS A 18 -8.734 1.609 3.286 1.00 0.52 H new ATOM 0 HB3 CYS A 18 -8.822 2.140 4.954 1.00 0.52 H new ATOM 0 HG CYS A 18 -9.853 -0.158 5.977 1.00 1.35 H new ATOM 59 N LEU A 19 -11.259 3.239 6.017 1.00 0.58 N ATOM 60 CA LEU A 19 -12.004 3.413 7.250 1.00 0.63 C ATOM 61 C LEU A 19 -13.451 3.784 6.962 1.00 0.63 C ATOM 62 O LEU A 19 -14.384 3.159 7.473 1.00 0.63 O ATOM 63 CB LEU A 19 -11.345 4.513 8.065 1.00 0.72 C ATOM 64 CG LEU A 19 -11.892 4.722 9.473 1.00 0.83 C ATOM 65 CD1 LEU A 19 -11.672 3.482 10.326 1.00 1.14 C ATOM 66 CD2 LEU A 19 -11.232 5.932 10.108 1.00 1.16 C ATOM 0 H LEU A 19 -10.487 3.896 5.905 1.00 0.58 H new ATOM 0 HA LEU A 19 -12.000 2.475 7.806 1.00 0.63 H new ATOM 0 HB2 LEU A 19 -10.280 4.294 8.139 1.00 0.72 H new ATOM 0 HB3 LEU A 19 -11.440 5.450 7.517 1.00 0.72 H new ATOM 0 HG LEU A 19 -12.966 4.899 9.409 1.00 0.83 H new ATOM 0 HD11 LEU A 19 -12.070 3.653 11.326 1.00 1.14 H new ATOM 0 HD12 LEU A 19 -12.183 2.633 9.873 1.00 1.14 H new ATOM 0 HD13 LEU A 19 -10.605 3.270 10.391 1.00 1.14 H new ATOM 0 HD21 LEU A 19 -11.627 6.076 11.114 1.00 1.16 H new ATOM 0 HD22 LEU A 19 -10.155 5.773 10.160 1.00 1.16 H new ATOM 0 HD23 LEU A 19 -11.439 6.817 9.507 1.00 1.16 H new ATOM 78 N ARG A 20 -13.619 4.811 6.141 1.00 0.64 N ATOM 79 CA ARG A 20 -14.944 5.313 5.768 1.00 0.65 C ATOM 80 C ARG A 20 -15.759 4.252 5.040 1.00 0.58 C ATOM 81 O ARG A 20 -16.984 4.204 5.155 1.00 0.60 O ATOM 82 CB ARG A 20 -14.800 6.541 4.877 1.00 0.69 C ATOM 83 CG ARG A 20 -16.124 7.175 4.475 1.00 0.82 C ATOM 84 CD ARG A 20 -15.911 8.508 3.780 1.00 1.37 C ATOM 85 NE ARG A 20 -15.063 8.386 2.596 1.00 2.06 N ATOM 86 CZ ARG A 20 -13.821 8.859 2.520 1.00 2.90 C ATOM 87 NH1 ARG A 20 -13.244 9.388 3.590 1.00 3.23 N ATOM 88 NH2 ARG A 20 -13.147 8.773 1.381 1.00 3.84 N ATOM 0 H ARG A 20 -12.847 5.322 5.713 1.00 0.64 H new ATOM 0 HA ARG A 20 -15.470 5.578 6.685 1.00 0.65 H new ATOM 0 HB2 ARG A 20 -14.196 7.285 5.397 1.00 0.69 H new ATOM 0 HB3 ARG A 20 -14.255 6.261 3.976 1.00 0.69 H new ATOM 0 HG2 ARG A 20 -16.666 6.500 3.813 1.00 0.82 H new ATOM 0 HG3 ARG A 20 -16.744 7.319 5.360 1.00 0.82 H new ATOM 0 HD2 ARG A 20 -16.877 8.923 3.492 1.00 1.37 H new ATOM 0 HD3 ARG A 20 -15.457 9.211 4.478 1.00 1.37 H new ATOM 0 HE ARG A 20 -15.446 7.910 1.779 1.00 2.06 H new ATOM 0 HH11 ARG A 20 -13.752 9.433 4.473 1.00 3.23 H new ATOM 0 HH12 ARG A 20 -12.292 9.750 3.530 1.00 3.23 H new ATOM 0 HH21 ARG A 20 -13.580 8.344 0.563 1.00 3.84 H new ATOM 0 HH22 ARG A 20 -12.195 9.135 1.323 1.00 3.84 H new ATOM 102 N LYS A 21 -15.069 3.398 4.299 1.00 0.51 N ATOM 103 CA LYS A 21 -15.707 2.310 3.561 1.00 0.46 C ATOM 104 C LYS A 21 -16.183 1.208 4.496 1.00 0.45 C ATOM 105 O LYS A 21 -16.779 0.220 4.065 1.00 0.44 O ATOM 106 CB LYS A 21 -14.725 1.722 2.558 1.00 0.41 C ATOM 107 CG LYS A 21 -14.620 2.509 1.270 1.00 0.52 C ATOM 108 CD LYS A 21 -15.967 2.588 0.587 1.00 0.72 C ATOM 109 CE LYS A 21 -15.840 3.151 -0.814 1.00 0.72 C ATOM 110 NZ LYS A 21 -17.163 3.353 -1.455 1.00 1.10 N ATOM 0 H LYS A 21 -14.056 3.436 4.190 1.00 0.51 H new ATOM 0 HA LYS A 21 -16.573 2.722 3.043 1.00 0.46 H new ATOM 0 HB2 LYS A 21 -13.739 1.666 3.020 1.00 0.41 H new ATOM 0 HB3 LYS A 21 -15.026 0.701 2.325 1.00 0.41 H new ATOM 0 HG2 LYS A 21 -14.252 3.513 1.480 1.00 0.52 H new ATOM 0 HG3 LYS A 21 -13.896 2.037 0.606 1.00 0.52 H new ATOM 0 HD2 LYS A 21 -16.414 1.595 0.543 1.00 0.72 H new ATOM 0 HD3 LYS A 21 -16.639 3.214 1.174 1.00 0.72 H new ATOM 0 HE2 LYS A 21 -15.307 4.101 -0.776 1.00 0.72 H new ATOM 0 HE3 LYS A 21 -15.242 2.474 -1.424 1.00 0.72 H new ATOM 0 HZ1 LYS A 21 -17.030 3.739 -2.411 1.00 1.10 H new ATOM 0 HZ2 LYS A 21 -17.662 2.443 -1.516 1.00 1.10 H new ATOM 0 HZ3 LYS A 21 -17.725 4.019 -0.888 1.00 1.10 H new ATOM 124 N ASN A 22 -15.913 1.408 5.771 1.00 0.48 N ATOM 125 CA ASN A 22 -16.274 0.482 6.824 1.00 0.50 C ATOM 126 C ASN A 22 -15.641 -0.887 6.616 1.00 0.42 C ATOM 127 O ASN A 22 -16.170 -1.909 7.062 1.00 0.49 O ATOM 128 CB ASN A 22 -17.787 0.371 6.932 1.00 0.59 C ATOM 129 CG ASN A 22 -18.455 1.694 7.258 1.00 1.08 C ATOM 130 OD1 ASN A 22 -17.781 2.531 8.035 1.00 1.55 O flip ATOM 131 ND2 ASN A 22 -19.580 1.958 6.823 1.00 1.92 N flip ATOM 0 H ASN A 22 -15.426 2.237 6.110 1.00 0.48 H new ATOM 0 HA ASN A 22 -15.884 0.876 7.762 1.00 0.50 H new ATOM 0 HB2 ASN A 22 -18.186 -0.010 5.992 1.00 0.59 H new ATOM 0 HB3 ASN A 22 -18.039 -0.357 7.703 1.00 0.59 H new ATOM 0 HD21 ASN A 22 -20.067 1.288 6.228 1.00 1.92 H new ATOM 0 HD22 ASN A 22 -20.023 2.846 7.059 1.00 1.92 H new ATOM 138 N TRP A 23 -14.499 -0.898 5.947 1.00 0.35 N ATOM 139 CA TRP A 23 -13.723 -2.112 5.779 1.00 0.29 C ATOM 140 C TRP A 23 -12.822 -2.303 6.991 1.00 0.34 C ATOM 141 O TRP A 23 -12.611 -1.365 7.764 1.00 0.40 O ATOM 142 CB TRP A 23 -12.850 -2.030 4.523 1.00 0.26 C ATOM 143 CG TRP A 23 -13.598 -1.901 3.230 1.00 0.24 C ATOM 144 CD1 TRP A 23 -14.805 -2.453 2.898 1.00 0.25 C ATOM 145 CD2 TRP A 23 -13.149 -1.196 2.072 1.00 0.24 C ATOM 146 NE1 TRP A 23 -15.134 -2.118 1.600 1.00 0.25 N ATOM 147 CE2 TRP A 23 -14.130 -1.345 1.076 1.00 0.25 C ATOM 148 CE3 TRP A 23 -12.010 -0.444 1.790 1.00 0.27 C ATOM 149 CZ2 TRP A 23 -13.997 -0.767 -0.188 1.00 0.29 C ATOM 150 CZ3 TRP A 23 -11.880 0.125 0.543 1.00 0.31 C ATOM 151 CH2 TRP A 23 -12.867 -0.038 -0.433 1.00 0.31 C ATOM 0 H TRP A 23 -14.089 -0.073 5.510 1.00 0.35 H new ATOM 0 HA TRP A 23 -14.411 -2.951 5.678 1.00 0.29 H new ATOM 0 HB2 TRP A 23 -12.179 -1.177 4.622 1.00 0.26 H new ATOM 0 HB3 TRP A 23 -12.226 -2.923 4.475 1.00 0.26 H new ATOM 0 HD1 TRP A 23 -15.411 -3.061 3.554 1.00 0.25 H new ATOM 0 HE1 TRP A 23 -15.984 -2.399 1.111 1.00 0.25 H new ATOM 0 HE3 TRP A 23 -11.242 -0.310 2.537 1.00 0.27 H new ATOM 0 HZ2 TRP A 23 -14.758 -0.891 -0.944 1.00 0.29 H new ATOM 0 HZ3 TRP A 23 -11.000 0.708 0.315 1.00 0.31 H new ATOM 0 HH2 TRP A 23 -12.734 0.422 -1.401 1.00 0.31 H new ATOM 162 N PRO A 24 -12.297 -3.517 7.193 1.00 0.34 N ATOM 163 CA PRO A 24 -11.270 -3.757 8.202 1.00 0.40 C ATOM 164 C PRO A 24 -9.971 -3.049 7.820 1.00 0.39 C ATOM 165 O PRO A 24 -9.863 -2.488 6.730 1.00 0.41 O ATOM 166 CB PRO A 24 -11.101 -5.274 8.204 1.00 0.43 C ATOM 167 CG PRO A 24 -11.606 -5.725 6.881 1.00 0.44 C ATOM 168 CD PRO A 24 -12.668 -4.743 6.469 1.00 0.34 C ATOM 0 HA PRO A 24 -11.539 -3.374 9.186 1.00 0.40 H new ATOM 0 HB2 PRO A 24 -10.057 -5.554 8.343 1.00 0.43 H new ATOM 0 HB3 PRO A 24 -11.664 -5.732 9.017 1.00 0.43 H new ATOM 0 HG2 PRO A 24 -10.800 -5.754 6.148 1.00 0.44 H new ATOM 0 HG3 PRO A 24 -12.015 -6.733 6.946 1.00 0.44 H new ATOM 0 HD2 PRO A 24 -12.674 -4.587 5.390 1.00 0.34 H new ATOM 0 HD3 PRO A 24 -13.664 -5.088 6.747 1.00 0.34 H new ATOM 176 N MET A 25 -8.983 -3.081 8.698 1.00 0.47 N ATOM 177 CA MET A 25 -7.786 -2.277 8.515 1.00 0.47 C ATOM 178 C MET A 25 -6.833 -2.918 7.511 1.00 0.38 C ATOM 179 O MET A 25 -6.554 -4.118 7.577 1.00 0.44 O ATOM 180 CB MET A 25 -7.090 -2.075 9.858 1.00 0.61 C ATOM 181 CG MET A 25 -7.970 -1.430 10.920 1.00 0.70 C ATOM 182 SD MET A 25 -8.012 0.381 10.844 1.00 0.90 S ATOM 183 CE MET A 25 -9.062 0.684 9.421 1.00 1.00 C ATOM 0 H MET A 25 -8.985 -3.653 9.542 1.00 0.47 H new ATOM 0 HA MET A 25 -8.083 -1.308 8.114 1.00 0.47 H new ATOM 0 HB2 MET A 25 -6.744 -3.041 10.225 1.00 0.61 H new ATOM 0 HB3 MET A 25 -6.206 -1.456 9.708 1.00 0.61 H new ATOM 0 HG2 MET A 25 -8.986 -1.811 10.816 1.00 0.70 H new ATOM 0 HG3 MET A 25 -7.615 -1.734 11.905 1.00 0.70 H new ATOM 0 HE1 MET A 25 -9.608 1.617 9.563 1.00 1.00 H new ATOM 0 HE2 MET A 25 -8.447 0.757 8.524 1.00 1.00 H new ATOM 0 HE3 MET A 25 -9.770 -0.137 9.310 1.00 1.00 H new ATOM 193 N PRO A 26 -6.330 -2.108 6.564 1.00 0.32 N ATOM 194 CA PRO A 26 -5.444 -2.564 5.483 1.00 0.25 C ATOM 195 C PRO A 26 -4.155 -3.215 5.976 1.00 0.23 C ATOM 196 O PRO A 26 -3.687 -2.958 7.085 1.00 0.27 O ATOM 197 CB PRO A 26 -5.097 -1.285 4.717 1.00 0.30 C ATOM 198 CG PRO A 26 -5.487 -0.157 5.612 1.00 0.46 C ATOM 199 CD PRO A 26 -6.607 -0.666 6.465 1.00 0.44 C ATOM 0 HA PRO A 26 -5.943 -3.330 4.889 1.00 0.25 H new ATOM 0 HB2 PRO A 26 -4.034 -1.247 4.481 1.00 0.30 H new ATOM 0 HB3 PRO A 26 -5.636 -1.238 3.771 1.00 0.30 H new ATOM 0 HG2 PRO A 26 -4.644 0.162 6.226 1.00 0.46 H new ATOM 0 HG3 PRO A 26 -5.803 0.709 5.031 1.00 0.46 H new ATOM 0 HD2 PRO A 26 -6.614 -0.190 7.445 1.00 0.44 H new ATOM 0 HD3 PRO A 26 -7.579 -0.473 6.010 1.00 0.44 H new ATOM 207 N SER A 27 -3.589 -4.045 5.118 1.00 0.20 N ATOM 208 CA SER A 27 -2.338 -4.728 5.404 1.00 0.20 C ATOM 209 C SER A 27 -1.161 -3.892 4.926 1.00 0.17 C ATOM 210 O SER A 27 -1.243 -3.243 3.882 1.00 0.17 O ATOM 211 CB SER A 27 -2.317 -6.082 4.700 1.00 0.25 C ATOM 212 OG SER A 27 -1.232 -6.879 5.144 1.00 0.30 O ATOM 0 H SER A 27 -3.983 -4.265 4.203 1.00 0.20 H new ATOM 0 HA SER A 27 -2.257 -4.875 6.481 1.00 0.20 H new ATOM 0 HB2 SER A 27 -3.255 -6.605 4.886 1.00 0.25 H new ATOM 0 HB3 SER A 27 -2.244 -5.933 3.623 1.00 0.25 H new ATOM 0 HG SER A 27 -1.246 -7.740 4.677 1.00 0.30 H new ATOM 218 N TYR A 28 -0.065 -3.928 5.668 1.00 0.17 N ATOM 219 CA TYR A 28 1.132 -3.190 5.305 1.00 0.17 C ATOM 220 C TYR A 28 2.358 -4.040 5.636 1.00 0.20 C ATOM 221 O TYR A 28 2.659 -4.259 6.806 1.00 0.25 O ATOM 222 CB TYR A 28 1.203 -1.849 6.055 1.00 0.20 C ATOM 223 CG TYR A 28 0.284 -0.770 5.512 1.00 0.19 C ATOM 224 CD1 TYR A 28 -1.025 -0.645 5.958 1.00 0.20 C ATOM 225 CD2 TYR A 28 0.734 0.129 4.555 1.00 0.22 C ATOM 226 CE1 TYR A 28 -1.855 0.342 5.460 1.00 0.23 C ATOM 227 CE2 TYR A 28 -0.087 1.116 4.055 1.00 0.25 C ATOM 228 CZ TYR A 28 -1.380 1.219 4.509 1.00 0.25 C ATOM 229 OH TYR A 28 -2.202 2.201 4.003 1.00 0.30 O ATOM 0 H TYR A 28 0.019 -4.465 6.531 1.00 0.17 H new ATOM 0 HA TYR A 28 1.105 -2.974 4.237 1.00 0.17 H new ATOM 0 HB2 TYR A 28 0.959 -2.021 7.103 1.00 0.20 H new ATOM 0 HB3 TYR A 28 2.229 -1.484 6.022 1.00 0.20 H new ATOM 0 HD1 TYR A 28 -1.400 -1.329 6.705 1.00 0.20 H new ATOM 0 HD2 TYR A 28 1.749 0.053 4.195 1.00 0.22 H new ATOM 0 HE1 TYR A 28 -2.872 0.425 5.815 1.00 0.23 H new ATOM 0 HE2 TYR A 28 0.284 1.805 3.310 1.00 0.25 H new ATOM 0 HH TYR A 28 -1.709 2.733 3.344 1.00 0.30 H new ATOM 239 N ARG A 29 3.063 -4.528 4.614 1.00 0.23 N ATOM 240 CA ARG A 29 4.204 -5.414 4.819 1.00 0.33 C ATOM 241 C ARG A 29 5.267 -5.167 3.753 1.00 0.24 C ATOM 242 O ARG A 29 4.976 -5.225 2.556 1.00 0.22 O ATOM 243 CB ARG A 29 3.778 -6.883 4.761 1.00 0.50 C ATOM 244 CG ARG A 29 2.773 -7.296 5.825 1.00 1.34 C ATOM 245 CD ARG A 29 2.590 -8.805 5.847 1.00 1.55 C ATOM 246 NE ARG A 29 3.821 -9.485 6.244 1.00 2.13 N ATOM 247 CZ ARG A 29 4.260 -10.623 5.711 1.00 2.75 C ATOM 248 NH1 ARG A 29 3.560 -11.240 4.768 1.00 2.84 N ATOM 249 NH2 ARG A 29 5.404 -11.147 6.125 1.00 3.69 N ATOM 0 H ARG A 29 2.861 -4.323 3.635 1.00 0.23 H new ATOM 0 HA ARG A 29 4.613 -5.199 5.806 1.00 0.33 H new ATOM 0 HB2 ARG A 29 3.350 -7.085 3.779 1.00 0.50 H new ATOM 0 HB3 ARG A 29 4.665 -7.509 4.857 1.00 0.50 H new ATOM 0 HG2 ARG A 29 3.112 -6.953 6.803 1.00 1.34 H new ATOM 0 HG3 ARG A 29 1.815 -6.813 5.632 1.00 1.34 H new ATOM 0 HD2 ARG A 29 1.789 -9.066 6.539 1.00 1.55 H new ATOM 0 HD3 ARG A 29 2.284 -9.150 4.860 1.00 1.55 H new ATOM 0 HE ARG A 29 4.383 -9.058 6.981 1.00 2.13 H new ATOM 0 HH11 ARG A 29 2.678 -10.843 4.446 1.00 2.84 H new ATOM 0 HH12 ARG A 29 3.904 -12.112 4.365 1.00 2.84 H new ATOM 0 HH21 ARG A 29 5.946 -10.679 6.851 1.00 3.69 H new ATOM 0 HH22 ARG A 29 5.742 -12.019 5.718 1.00 3.69 H new ATOM 263 N CYS A 30 6.492 -4.898 4.188 1.00 0.31 N ATOM 264 CA CYS A 30 7.593 -4.638 3.266 1.00 0.31 C ATOM 265 C CYS A 30 7.915 -5.879 2.445 1.00 0.27 C ATOM 266 O CYS A 30 8.116 -6.962 2.994 1.00 0.30 O ATOM 267 CB CYS A 30 8.837 -4.185 4.033 1.00 0.45 C ATOM 268 SG CYS A 30 8.633 -2.621 4.918 1.00 1.53 S ATOM 0 H CYS A 30 6.749 -4.854 5.174 1.00 0.31 H new ATOM 0 HA CYS A 30 7.285 -3.842 2.588 1.00 0.31 H new ATOM 0 HB2 CYS A 30 9.112 -4.961 4.748 1.00 0.45 H new ATOM 0 HB3 CYS A 30 9.667 -4.088 3.333 1.00 0.45 H new ATOM 0 HG CYS A 30 9.738 -2.325 5.536 1.00 1.53 H new ATOM 274 N VAL A 31 7.934 -5.724 1.126 1.00 0.26 N ATOM 275 CA VAL A 31 8.264 -6.834 0.246 1.00 0.28 C ATOM 276 C VAL A 31 9.766 -6.927 0.029 1.00 0.27 C ATOM 277 O VAL A 31 10.325 -8.021 -0.023 1.00 0.32 O ATOM 278 CB VAL A 31 7.544 -6.746 -1.120 1.00 0.34 C ATOM 279 CG1 VAL A 31 6.040 -6.731 -0.925 1.00 1.15 C ATOM 280 CG2 VAL A 31 7.982 -5.534 -1.926 1.00 1.15 C ATOM 0 H VAL A 31 7.726 -4.847 0.647 1.00 0.26 H new ATOM 0 HA VAL A 31 7.913 -7.736 0.746 1.00 0.28 H new ATOM 0 HB VAL A 31 7.825 -7.632 -1.689 1.00 0.34 H new ATOM 0 HG11 VAL A 31 5.548 -6.669 -1.896 1.00 1.15 H new ATOM 0 HG12 VAL A 31 5.730 -7.645 -0.419 1.00 1.15 H new ATOM 0 HG13 VAL A 31 5.760 -5.868 -0.320 1.00 1.15 H new ATOM 0 HG21 VAL A 31 7.448 -5.517 -2.876 1.00 1.15 H new ATOM 0 HG22 VAL A 31 7.758 -4.625 -1.367 1.00 1.15 H new ATOM 0 HG23 VAL A 31 9.054 -5.590 -2.113 1.00 1.15 H new ATOM 290 N LYS A 32 10.416 -5.779 -0.093 1.00 0.24 N ATOM 291 CA LYS A 32 11.863 -5.732 -0.261 1.00 0.26 C ATOM 292 C LYS A 32 12.462 -4.573 0.530 1.00 0.31 C ATOM 293 O LYS A 32 11.988 -3.439 0.440 1.00 0.31 O ATOM 294 CB LYS A 32 12.223 -5.561 -1.735 1.00 0.30 C ATOM 295 CG LYS A 32 13.711 -5.694 -2.008 1.00 0.61 C ATOM 296 CD LYS A 32 14.038 -5.460 -3.472 1.00 1.14 C ATOM 297 CE LYS A 32 15.532 -5.564 -3.720 1.00 1.37 C ATOM 298 NZ LYS A 32 15.873 -5.379 -5.152 1.00 2.25 N ATOM 0 H LYS A 32 9.964 -4.865 -0.079 1.00 0.24 H new ATOM 0 HA LYS A 32 12.271 -6.672 0.110 1.00 0.26 H new ATOM 0 HB2 LYS A 32 11.685 -6.305 -2.322 1.00 0.30 H new ATOM 0 HB3 LYS A 32 11.884 -4.582 -2.074 1.00 0.30 H new ATOM 0 HG2 LYS A 32 14.259 -4.979 -1.394 1.00 0.61 H new ATOM 0 HG3 LYS A 32 14.047 -6.689 -1.715 1.00 0.61 H new ATOM 0 HD2 LYS A 32 13.512 -6.190 -4.087 1.00 1.14 H new ATOM 0 HD3 LYS A 32 13.683 -4.475 -3.774 1.00 1.14 H new ATOM 0 HE2 LYS A 32 16.051 -4.814 -3.124 1.00 1.37 H new ATOM 0 HE3 LYS A 32 15.888 -6.539 -3.386 1.00 1.37 H new ATOM 0 HZ1 LYS A 32 16.902 -5.458 -5.277 1.00 2.25 H new ATOM 0 HZ2 LYS A 32 15.399 -6.110 -5.719 1.00 2.25 H new ATOM 0 HZ3 LYS A 32 15.557 -4.439 -5.465 1.00 2.25 H new ATOM 312 N GLU A 33 13.494 -4.868 1.306 1.00 0.52 N ATOM 313 CA GLU A 33 14.224 -3.840 2.040 1.00 0.65 C ATOM 314 C GLU A 33 15.695 -4.219 2.180 1.00 0.98 C ATOM 315 O GLU A 33 16.035 -5.405 2.197 1.00 1.39 O ATOM 316 CB GLU A 33 13.611 -3.625 3.432 1.00 1.01 C ATOM 317 CG GLU A 33 13.766 -4.807 4.386 1.00 1.34 C ATOM 318 CD GLU A 33 12.943 -6.012 3.983 1.00 1.80 C ATOM 319 OE1 GLU A 33 11.708 -5.986 4.163 1.00 1.99 O ATOM 320 OE2 GLU A 33 13.527 -6.990 3.479 1.00 2.60 O ATOM 0 H GLU A 33 13.848 -5.815 1.445 1.00 0.52 H new ATOM 0 HA GLU A 33 14.150 -2.911 1.475 1.00 0.65 H new ATOM 0 HB2 GLU A 33 14.071 -2.747 3.885 1.00 1.01 H new ATOM 0 HB3 GLU A 33 12.550 -3.405 3.317 1.00 1.01 H new ATOM 0 HG2 GLU A 33 14.817 -5.092 4.433 1.00 1.34 H new ATOM 0 HG3 GLU A 33 13.475 -4.496 5.389 1.00 1.34 H new ATOM 327 N GLY A 34 16.564 -3.213 2.269 1.00 1.02 N ATOM 328 CA GLY A 34 17.973 -3.463 2.499 1.00 1.52 C ATOM 329 C GLY A 34 18.658 -4.154 1.335 1.00 1.29 C ATOM 330 O GLY A 34 18.102 -4.261 0.239 1.00 1.69 O ATOM 0 H GLY A 34 16.313 -2.228 2.185 1.00 1.02 H new ATOM 0 HA2 GLY A 34 18.475 -2.516 2.697 1.00 1.52 H new ATOM 0 HA3 GLY A 34 18.085 -4.076 3.393 1.00 1.52 H new ATOM 334 N GLY A 35 19.866 -4.626 1.582 1.00 1.53 N ATOM 335 CA GLY A 35 20.646 -5.274 0.551 1.00 1.64 C ATOM 336 C GLY A 35 22.119 -5.236 0.880 1.00 1.92 C ATOM 337 O GLY A 35 22.484 -5.215 2.059 1.00 2.13 O ATOM 0 H GLY A 35 20.327 -4.571 2.490 1.00 1.53 H new ATOM 0 HA2 GLY A 35 20.321 -6.309 0.441 1.00 1.64 H new ATOM 0 HA3 GLY A 35 20.471 -4.782 -0.406 1.00 1.64 H new ATOM 341 N PRO A 36 22.987 -5.219 -0.141 1.00 2.06 N ATOM 342 CA PRO A 36 24.441 -5.135 0.044 1.00 2.40 C ATOM 343 C PRO A 36 24.833 -3.969 0.947 1.00 2.43 C ATOM 344 O PRO A 36 25.464 -4.158 1.990 1.00 3.00 O ATOM 345 CB PRO A 36 24.960 -4.921 -1.383 1.00 2.51 C ATOM 346 CG PRO A 36 23.927 -5.550 -2.251 1.00 2.43 C ATOM 347 CD PRO A 36 22.615 -5.298 -1.565 1.00 2.06 C ATOM 0 HA PRO A 36 24.854 -6.019 0.530 1.00 2.40 H new ATOM 0 HB2 PRO A 36 25.077 -3.861 -1.609 1.00 2.51 H new ATOM 0 HB3 PRO A 36 25.935 -5.386 -1.525 1.00 2.51 H new ATOM 0 HG2 PRO A 36 23.937 -5.115 -3.250 1.00 2.43 H new ATOM 0 HG3 PRO A 36 24.110 -6.618 -2.367 1.00 2.43 H new ATOM 0 HD2 PRO A 36 22.151 -4.375 -1.911 1.00 2.06 H new ATOM 0 HD3 PRO A 36 21.903 -6.102 -1.751 1.00 2.06 H new ATOM 355 N ALA A 37 24.422 -2.771 0.546 1.00 2.18 N ATOM 356 CA ALA A 37 24.654 -1.552 1.314 1.00 2.20 C ATOM 357 C ALA A 37 24.006 -0.378 0.603 1.00 1.91 C ATOM 358 O ALA A 37 23.221 0.367 1.184 1.00 1.86 O ATOM 359 CB ALA A 37 26.141 -1.285 1.504 1.00 2.61 C ATOM 0 H ALA A 37 23.916 -2.617 -0.326 1.00 2.18 H new ATOM 0 HA ALA A 37 24.211 -1.681 2.301 1.00 2.20 H new ATOM 0 HB1 ALA A 37 26.276 -0.370 2.080 1.00 2.61 H new ATOM 0 HB2 ALA A 37 26.595 -2.120 2.038 1.00 2.61 H new ATOM 0 HB3 ALA A 37 26.618 -1.174 0.530 1.00 2.61 H new ATOM 365 N HIS A 38 24.313 -0.257 -0.683 1.00 1.80 N ATOM 366 CA HIS A 38 23.783 0.820 -1.521 1.00 1.61 C ATOM 367 C HIS A 38 22.334 0.551 -1.940 1.00 1.37 C ATOM 368 O HIS A 38 21.843 1.128 -2.908 1.00 1.39 O ATOM 369 CB HIS A 38 24.671 1.021 -2.762 1.00 1.69 C ATOM 370 CG HIS A 38 24.857 -0.212 -3.599 1.00 1.73 C ATOM 371 ND1 HIS A 38 25.996 -0.989 -3.556 1.00 2.01 N ATOM 372 CD2 HIS A 38 24.036 -0.809 -4.496 1.00 1.66 C ATOM 373 CE1 HIS A 38 25.867 -2.005 -4.387 1.00 2.10 C ATOM 374 NE2 HIS A 38 24.689 -1.918 -4.969 1.00 1.91 N ATOM 0 H HIS A 38 24.934 -0.899 -1.176 1.00 1.80 H new ATOM 0 HA HIS A 38 23.791 1.734 -0.927 1.00 1.61 H new ATOM 0 HB2 HIS A 38 24.235 1.804 -3.382 1.00 1.69 H new ATOM 0 HB3 HIS A 38 25.649 1.377 -2.440 1.00 1.69 H new ATOM 0 HD2 HIS A 38 23.051 -0.474 -4.785 1.00 1.66 H new ATOM 0 HE1 HIS A 38 26.602 -2.777 -4.561 1.00 2.10 H new ATOM 0 HE2 HIS A 38 24.321 -2.571 -5.661 1.00 1.91 H new ATOM 383 N ALA A 39 21.656 -0.327 -1.216 1.00 1.26 N ATOM 384 CA ALA A 39 20.296 -0.713 -1.560 1.00 1.12 C ATOM 385 C ALA A 39 19.356 -0.516 -0.377 1.00 0.93 C ATOM 386 O ALA A 39 18.544 -1.381 -0.065 1.00 1.07 O ATOM 387 CB ALA A 39 20.261 -2.158 -2.028 1.00 1.28 C ATOM 0 H ALA A 39 22.027 -0.787 -0.384 1.00 1.26 H new ATOM 0 HA ALA A 39 19.956 -0.071 -2.373 1.00 1.12 H new ATOM 0 HB1 ALA A 39 19.237 -2.433 -2.282 1.00 1.28 H new ATOM 0 HB2 ALA A 39 20.896 -2.271 -2.907 1.00 1.28 H new ATOM 0 HB3 ALA A 39 20.624 -2.807 -1.231 1.00 1.28 H new ATOM 393 N LYS A 40 19.468 0.630 0.277 1.00 0.78 N ATOM 394 CA LYS A 40 18.613 0.949 1.417 1.00 0.61 C ATOM 395 C LYS A 40 17.275 1.509 0.946 1.00 0.43 C ATOM 396 O LYS A 40 16.584 2.198 1.685 1.00 0.39 O ATOM 397 CB LYS A 40 19.296 1.938 2.360 1.00 0.71 C ATOM 398 CG LYS A 40 18.751 1.914 3.779 1.00 0.90 C ATOM 399 CD LYS A 40 19.045 0.598 4.477 1.00 0.86 C ATOM 400 CE LYS A 40 18.589 0.628 5.926 1.00 1.03 C ATOM 401 NZ LYS A 40 18.935 -0.625 6.644 1.00 1.93 N ATOM 0 H LYS A 40 20.143 1.357 0.040 1.00 0.78 H new ATOM 0 HA LYS A 40 18.433 0.024 1.965 1.00 0.61 H new ATOM 0 HB2 LYS A 40 20.364 1.720 2.388 1.00 0.71 H new ATOM 0 HB3 LYS A 40 19.186 2.945 1.956 1.00 0.71 H new ATOM 0 HG2 LYS A 40 19.189 2.733 4.350 1.00 0.90 H new ATOM 0 HG3 LYS A 40 17.674 2.080 3.757 1.00 0.90 H new ATOM 0 HD2 LYS A 40 18.543 -0.215 3.952 1.00 0.86 H new ATOM 0 HD3 LYS A 40 20.115 0.392 4.434 1.00 0.86 H new ATOM 0 HE2 LYS A 40 19.049 1.476 6.434 1.00 1.03 H new ATOM 0 HE3 LYS A 40 17.511 0.781 5.964 1.00 1.03 H new ATOM 0 HZ1 LYS A 40 18.606 -0.563 7.629 1.00 1.93 H new ATOM 0 HZ2 LYS A 40 18.475 -1.432 6.176 1.00 1.93 H new ATOM 0 HZ3 LYS A 40 19.966 -0.759 6.631 1.00 1.93 H new ATOM 415 N ARG A 41 16.945 1.264 -0.306 1.00 0.39 N ATOM 416 CA ARG A 41 15.659 1.687 -0.826 1.00 0.33 C ATOM 417 C ARG A 41 14.622 0.622 -0.509 1.00 0.28 C ATOM 418 O ARG A 41 14.902 -0.576 -0.580 1.00 0.36 O ATOM 419 CB ARG A 41 15.718 1.956 -2.329 1.00 0.39 C ATOM 420 CG ARG A 41 16.815 2.931 -2.728 1.00 1.16 C ATOM 421 CD ARG A 41 16.594 3.486 -4.125 1.00 1.48 C ATOM 422 NE ARG A 41 16.444 2.431 -5.125 1.00 2.15 N ATOM 423 CZ ARG A 41 16.032 2.644 -6.374 1.00 2.71 C ATOM 424 NH1 ARG A 41 15.761 3.876 -6.788 1.00 2.69 N ATOM 425 NH2 ARG A 41 15.893 1.622 -7.209 1.00 3.64 N ATOM 0 H ARG A 41 17.542 0.780 -0.977 1.00 0.39 H new ATOM 0 HA ARG A 41 15.380 2.625 -0.347 1.00 0.33 H new ATOM 0 HB2 ARG A 41 15.873 1.013 -2.853 1.00 0.39 H new ATOM 0 HB3 ARG A 41 14.756 2.349 -2.658 1.00 0.39 H new ATOM 0 HG2 ARG A 41 16.850 3.752 -2.012 1.00 1.16 H new ATOM 0 HG3 ARG A 41 17.781 2.429 -2.685 1.00 1.16 H new ATOM 0 HD2 ARG A 41 15.703 4.114 -4.127 1.00 1.48 H new ATOM 0 HD3 ARG A 41 17.435 4.124 -4.397 1.00 1.48 H new ATOM 0 HE ARG A 41 16.668 1.475 -4.850 1.00 2.15 H new ATOM 0 HH11 ARG A 41 15.868 4.664 -6.149 1.00 2.69 H new ATOM 0 HH12 ARG A 41 15.446 4.035 -7.745 1.00 2.69 H new ATOM 0 HH21 ARG A 41 16.101 0.674 -6.894 1.00 3.64 H new ATOM 0 HH22 ARG A 41 15.578 1.784 -8.165 1.00 3.64 H new ATOM 439 N PHE A 42 13.429 1.062 -0.159 1.00 0.23 N ATOM 440 CA PHE A 42 12.402 0.163 0.327 1.00 0.24 C ATOM 441 C PHE A 42 11.279 0.032 -0.683 1.00 0.19 C ATOM 442 O PHE A 42 10.836 1.017 -1.272 1.00 0.20 O ATOM 443 CB PHE A 42 11.841 0.655 1.663 1.00 0.32 C ATOM 444 CG PHE A 42 12.888 0.810 2.721 1.00 0.33 C ATOM 445 CD1 PHE A 42 13.640 1.965 2.813 1.00 0.37 C ATOM 446 CD2 PHE A 42 13.103 -0.199 3.632 1.00 0.71 C ATOM 447 CE1 PHE A 42 14.594 2.108 3.802 1.00 0.37 C ATOM 448 CE2 PHE A 42 14.054 -0.068 4.625 1.00 0.79 C ATOM 449 CZ PHE A 42 14.856 1.107 4.654 1.00 0.46 C ATOM 0 H PHE A 42 13.147 2.041 -0.203 1.00 0.23 H new ATOM 0 HA PHE A 42 12.858 -0.816 0.474 1.00 0.24 H new ATOM 0 HB2 PHE A 42 11.344 1.613 1.510 1.00 0.32 H new ATOM 0 HB3 PHE A 42 11.083 -0.046 2.011 1.00 0.32 H new ATOM 0 HD1 PHE A 42 13.481 2.764 2.105 1.00 0.37 H new ATOM 0 HD2 PHE A 42 12.520 -1.106 3.570 1.00 0.71 H new ATOM 0 HE1 PHE A 42 15.136 3.038 3.890 1.00 0.37 H new ATOM 0 HE2 PHE A 42 14.186 -0.843 5.366 1.00 0.79 H new ATOM 0 HZ PHE A 42 15.671 1.192 5.358 1.00 0.46 H new ATOM 459 N THR A 43 10.845 -1.195 -0.886 1.00 0.17 N ATOM 460 CA THR A 43 9.741 -1.492 -1.772 1.00 0.17 C ATOM 461 C THR A 43 8.697 -2.269 -0.987 1.00 0.17 C ATOM 462 O THR A 43 9.032 -3.252 -0.320 1.00 0.24 O ATOM 463 CB THR A 43 10.219 -2.321 -2.981 1.00 0.20 C ATOM 464 OG1 THR A 43 11.385 -1.713 -3.551 1.00 0.26 O ATOM 465 CG2 THR A 43 9.135 -2.422 -4.040 1.00 0.25 C ATOM 0 H THR A 43 11.251 -2.017 -0.439 1.00 0.17 H new ATOM 0 HA THR A 43 9.316 -0.563 -2.152 1.00 0.17 H new ATOM 0 HB THR A 43 10.455 -3.326 -2.632 1.00 0.20 H new ATOM 0 HG1 THR A 43 11.688 -2.242 -4.318 1.00 0.26 H new ATOM 0 HG21 THR A 43 9.501 -3.012 -4.880 1.00 0.25 H new ATOM 0 HG22 THR A 43 8.254 -2.903 -3.615 1.00 0.25 H new ATOM 0 HG23 THR A 43 8.870 -1.423 -4.386 1.00 0.25 H new ATOM 473 N PHE A 44 7.452 -1.829 -1.009 1.00 0.14 N ATOM 474 CA PHE A 44 6.415 -2.458 -0.216 1.00 0.12 C ATOM 475 C PHE A 44 5.101 -2.465 -1.005 1.00 0.13 C ATOM 476 O PHE A 44 4.906 -1.626 -1.883 1.00 0.16 O ATOM 477 CB PHE A 44 6.279 -1.695 1.117 1.00 0.14 C ATOM 478 CG PHE A 44 4.873 -1.443 1.542 1.00 0.13 C ATOM 479 CD1 PHE A 44 4.131 -2.455 2.109 1.00 0.14 C ATOM 480 CD2 PHE A 44 4.303 -0.194 1.399 1.00 0.15 C ATOM 481 CE1 PHE A 44 2.843 -2.226 2.524 1.00 0.16 C ATOM 482 CE2 PHE A 44 3.017 0.041 1.817 1.00 0.17 C ATOM 483 CZ PHE A 44 2.256 -0.978 2.274 1.00 0.15 C ATOM 0 H PHE A 44 7.135 -1.037 -1.569 1.00 0.14 H new ATOM 0 HA PHE A 44 6.673 -3.494 0.005 1.00 0.12 H new ATOM 0 HB2 PHE A 44 6.786 -2.261 1.899 1.00 0.14 H new ATOM 0 HB3 PHE A 44 6.796 -0.739 1.029 1.00 0.14 H new ATOM 0 HD1 PHE A 44 4.566 -3.436 2.228 1.00 0.14 H new ATOM 0 HD2 PHE A 44 4.875 0.607 0.954 1.00 0.15 H new ATOM 0 HE1 PHE A 44 2.289 -2.998 3.037 1.00 0.16 H new ATOM 0 HE2 PHE A 44 2.613 1.042 1.781 1.00 0.17 H new ATOM 0 HZ PHE A 44 1.200 -0.831 2.446 1.00 0.15 H new ATOM 493 N GLY A 45 4.216 -3.413 -0.703 1.00 0.13 N ATOM 494 CA GLY A 45 2.926 -3.471 -1.372 1.00 0.17 C ATOM 495 C GLY A 45 1.766 -3.509 -0.395 1.00 0.15 C ATOM 496 O GLY A 45 1.826 -4.217 0.611 1.00 0.15 O ATOM 0 H GLY A 45 4.369 -4.142 -0.007 1.00 0.13 H new ATOM 0 HA2 GLY A 45 2.819 -2.604 -2.024 1.00 0.17 H new ATOM 0 HA3 GLY A 45 2.890 -4.355 -2.008 1.00 0.17 H new ATOM 500 N VAL A 46 0.689 -2.788 -0.704 1.00 0.15 N ATOM 501 CA VAL A 46 -0.456 -2.678 0.202 1.00 0.15 C ATOM 502 C VAL A 46 -1.617 -3.486 -0.343 1.00 0.14 C ATOM 503 O VAL A 46 -1.668 -3.777 -1.539 1.00 0.19 O ATOM 504 CB VAL A 46 -0.971 -1.228 0.333 1.00 0.23 C ATOM 505 CG1 VAL A 46 -1.545 -0.982 1.719 1.00 0.80 C ATOM 506 CG2 VAL A 46 0.100 -0.213 -0.007 1.00 0.76 C ATOM 0 H VAL A 46 0.584 -2.270 -1.576 1.00 0.15 H new ATOM 0 HA VAL A 46 -0.111 -3.037 1.172 1.00 0.15 H new ATOM 0 HB VAL A 46 -1.772 -1.099 -0.395 1.00 0.23 H new ATOM 0 HG11 VAL A 46 -1.901 0.046 1.788 1.00 0.80 H new ATOM 0 HG12 VAL A 46 -2.375 -1.667 1.896 1.00 0.80 H new ATOM 0 HG13 VAL A 46 -0.771 -1.149 2.468 1.00 0.80 H new ATOM 0 HG21 VAL A 46 -0.306 0.793 0.098 1.00 0.76 H new ATOM 0 HG22 VAL A 46 0.946 -0.336 0.670 1.00 0.76 H new ATOM 0 HG23 VAL A 46 0.432 -0.365 -1.034 1.00 0.76 H new ATOM 516 N ARG A 47 -2.552 -3.845 0.522 1.00 0.15 N ATOM 517 CA ARG A 47 -3.790 -4.462 0.094 1.00 0.18 C ATOM 518 C ARG A 47 -4.897 -4.054 1.061 1.00 0.15 C ATOM 519 O ARG A 47 -4.637 -3.817 2.245 1.00 0.19 O ATOM 520 CB ARG A 47 -3.654 -5.992 0.025 1.00 0.33 C ATOM 521 CG ARG A 47 -3.116 -6.626 1.294 1.00 0.66 C ATOM 522 CD ARG A 47 -2.872 -8.117 1.114 1.00 1.02 C ATOM 523 NE ARG A 47 -1.752 -8.390 0.216 1.00 1.43 N ATOM 524 CZ ARG A 47 -1.671 -9.456 -0.581 1.00 1.85 C ATOM 525 NH1 ARG A 47 -2.676 -10.326 -0.642 1.00 1.99 N ATOM 526 NH2 ARG A 47 -0.583 -9.652 -1.313 1.00 2.62 N ATOM 0 H ARG A 47 -2.473 -3.717 1.531 1.00 0.15 H new ATOM 0 HA ARG A 47 -4.037 -4.120 -0.911 1.00 0.18 H new ATOM 0 HB2 ARG A 47 -4.630 -6.423 -0.197 1.00 0.33 H new ATOM 0 HB3 ARG A 47 -2.995 -6.250 -0.804 1.00 0.33 H new ATOM 0 HG2 ARG A 47 -2.185 -6.136 1.580 1.00 0.66 H new ATOM 0 HG3 ARG A 47 -3.823 -6.468 2.109 1.00 0.66 H new ATOM 0 HD2 ARG A 47 -2.675 -8.571 2.085 1.00 1.02 H new ATOM 0 HD3 ARG A 47 -3.774 -8.586 0.720 1.00 1.02 H new ATOM 0 HE ARG A 47 -0.982 -7.721 0.198 1.00 1.43 H new ATOM 0 HH11 ARG A 47 -3.513 -10.179 -0.078 1.00 1.99 H new ATOM 0 HH12 ARG A 47 -2.610 -11.140 -1.253 1.00 1.99 H new ATOM 0 HH21 ARG A 47 0.190 -8.988 -1.266 1.00 2.62 H new ATOM 0 HH22 ARG A 47 -0.519 -10.467 -1.923 1.00 2.62 H new ATOM 540 N VAL A 48 -6.108 -3.936 0.548 1.00 0.13 N ATOM 541 CA VAL A 48 -7.263 -3.572 1.366 1.00 0.13 C ATOM 542 C VAL A 48 -8.372 -4.607 1.201 1.00 0.12 C ATOM 543 O VAL A 48 -8.425 -5.302 0.186 1.00 0.13 O ATOM 544 CB VAL A 48 -7.798 -2.176 0.976 1.00 0.15 C ATOM 545 CG1 VAL A 48 -9.013 -1.797 1.801 1.00 0.24 C ATOM 546 CG2 VAL A 48 -6.719 -1.122 1.133 1.00 0.22 C ATOM 0 H VAL A 48 -6.324 -4.087 -0.437 1.00 0.13 H new ATOM 0 HA VAL A 48 -6.943 -3.545 2.408 1.00 0.13 H new ATOM 0 HB VAL A 48 -8.097 -2.224 -0.071 1.00 0.15 H new ATOM 0 HG11 VAL A 48 -9.363 -0.809 1.501 1.00 0.24 H new ATOM 0 HG12 VAL A 48 -9.805 -2.528 1.639 1.00 0.24 H new ATOM 0 HG13 VAL A 48 -8.745 -1.781 2.857 1.00 0.24 H new ATOM 0 HG21 VAL A 48 -7.119 -0.147 0.853 1.00 0.22 H new ATOM 0 HG22 VAL A 48 -6.387 -1.093 2.171 1.00 0.22 H new ATOM 0 HG23 VAL A 48 -5.875 -1.367 0.489 1.00 0.22 H new ATOM 556 N ASN A 49 -9.255 -4.711 2.190 1.00 0.13 N ATOM 557 CA ASN A 49 -10.350 -5.666 2.132 1.00 0.15 C ATOM 558 C ASN A 49 -11.583 -5.007 1.526 1.00 0.16 C ATOM 559 O ASN A 49 -12.475 -4.559 2.237 1.00 0.18 O ATOM 560 CB ASN A 49 -10.695 -6.195 3.526 1.00 0.20 C ATOM 561 CG ASN A 49 -9.531 -6.878 4.214 1.00 0.66 C ATOM 562 OD1 ASN A 49 -8.755 -6.239 4.925 1.00 1.59 O ATOM 563 ND2 ASN A 49 -9.405 -8.179 4.019 1.00 1.21 N ATOM 0 H ASN A 49 -9.231 -4.145 3.039 1.00 0.13 H new ATOM 0 HA ASN A 49 -10.033 -6.503 1.510 1.00 0.15 H new ATOM 0 HB2 ASN A 49 -11.039 -5.367 4.146 1.00 0.20 H new ATOM 0 HB3 ASN A 49 -11.524 -6.899 3.445 1.00 0.20 H new ATOM 0 HD21 ASN A 49 -8.643 -8.690 4.465 1.00 1.21 H new ATOM 0 HD22 ASN A 49 -10.069 -8.672 3.422 1.00 1.21 H new ATOM 570 N THR A 50 -11.612 -4.958 0.211 1.00 0.17 N ATOM 571 CA THR A 50 -12.753 -4.375 -0.484 1.00 0.21 C ATOM 572 C THR A 50 -13.926 -5.333 -0.422 1.00 0.25 C ATOM 573 O THR A 50 -13.925 -6.362 -1.070 1.00 0.33 O ATOM 574 CB THR A 50 -12.452 -4.005 -1.949 1.00 0.27 C ATOM 575 OG1 THR A 50 -11.935 -5.135 -2.668 1.00 0.31 O ATOM 576 CG2 THR A 50 -11.467 -2.852 -2.019 1.00 0.29 C ATOM 0 H THR A 50 -10.872 -5.308 -0.397 1.00 0.17 H new ATOM 0 HA THR A 50 -12.994 -3.442 0.026 1.00 0.21 H new ATOM 0 HB THR A 50 -13.388 -3.697 -2.414 1.00 0.27 H new ATOM 0 HG1 THR A 50 -11.649 -5.824 -2.033 1.00 0.31 H new ATOM 0 HG21 THR A 50 -11.268 -2.606 -3.062 1.00 0.29 H new ATOM 0 HG22 THR A 50 -11.889 -1.982 -1.515 1.00 0.29 H new ATOM 0 HG23 THR A 50 -10.536 -3.139 -1.530 1.00 0.29 H new ATOM 584 N SER A 51 -14.912 -4.985 0.389 1.00 0.25 N ATOM 585 CA SER A 51 -16.054 -5.854 0.664 1.00 0.30 C ATOM 586 C SER A 51 -16.667 -6.452 -0.609 1.00 0.33 C ATOM 587 O SER A 51 -17.204 -7.558 -0.578 1.00 0.42 O ATOM 588 CB SER A 51 -17.110 -5.069 1.446 1.00 0.35 C ATOM 589 OG SER A 51 -18.203 -5.891 1.820 1.00 1.32 O ATOM 0 H SER A 51 -14.947 -4.091 0.878 1.00 0.25 H new ATOM 0 HA SER A 51 -15.694 -6.694 1.258 1.00 0.30 H new ATOM 0 HB2 SER A 51 -16.656 -4.638 2.339 1.00 0.35 H new ATOM 0 HB3 SER A 51 -17.470 -4.239 0.839 1.00 0.35 H new ATOM 0 HG SER A 51 -18.857 -5.358 2.319 1.00 1.32 H new ATOM 595 N ASP A 52 -16.588 -5.729 -1.721 1.00 0.33 N ATOM 596 CA ASP A 52 -17.171 -6.189 -2.977 1.00 0.41 C ATOM 597 C ASP A 52 -16.294 -7.209 -3.720 1.00 0.31 C ATOM 598 O ASP A 52 -16.777 -7.879 -4.633 1.00 0.37 O ATOM 599 CB ASP A 52 -17.481 -4.992 -3.887 1.00 0.64 C ATOM 600 CG ASP A 52 -16.272 -4.116 -4.180 1.00 0.82 C ATOM 601 OD1 ASP A 52 -15.634 -3.631 -3.217 1.00 0.85 O ATOM 602 OD2 ASP A 52 -15.980 -3.875 -5.373 1.00 1.30 O ATOM 0 H ASP A 52 -16.126 -4.822 -1.778 1.00 0.33 H new ATOM 0 HA ASP A 52 -18.094 -6.707 -2.718 1.00 0.41 H new ATOM 0 HB2 ASP A 52 -17.889 -5.359 -4.829 1.00 0.64 H new ATOM 0 HB3 ASP A 52 -18.255 -4.383 -3.420 1.00 0.64 H new ATOM 607 N ARG A 53 -15.023 -7.348 -3.345 1.00 0.28 N ATOM 608 CA ARG A 53 -14.133 -8.285 -4.044 1.00 0.28 C ATOM 609 C ARG A 53 -13.220 -9.022 -3.055 1.00 0.24 C ATOM 610 O ARG A 53 -13.014 -10.233 -3.162 1.00 0.29 O ATOM 611 CB ARG A 53 -13.293 -7.519 -5.076 1.00 0.42 C ATOM 612 CG ARG A 53 -12.812 -8.351 -6.262 1.00 1.14 C ATOM 613 CD ARG A 53 -11.695 -9.317 -5.892 1.00 1.45 C ATOM 614 NE ARG A 53 -11.198 -10.037 -7.066 1.00 2.15 N ATOM 615 CZ ARG A 53 -10.106 -10.801 -7.076 1.00 2.81 C ATOM 616 NH1 ARG A 53 -9.407 -10.989 -5.964 1.00 3.05 N ATOM 617 NH2 ARG A 53 -9.719 -11.387 -8.201 1.00 3.68 N ATOM 0 H ARG A 53 -14.589 -6.836 -2.577 1.00 0.28 H new ATOM 0 HA ARG A 53 -14.743 -9.031 -4.553 1.00 0.28 H new ATOM 0 HB2 ARG A 53 -13.882 -6.683 -5.453 1.00 0.42 H new ATOM 0 HB3 ARG A 53 -12.424 -7.095 -4.572 1.00 0.42 H new ATOM 0 HG2 ARG A 53 -13.652 -8.913 -6.670 1.00 1.14 H new ATOM 0 HG3 ARG A 53 -12.463 -7.684 -7.050 1.00 1.14 H new ATOM 0 HD2 ARG A 53 -10.876 -8.768 -5.427 1.00 1.45 H new ATOM 0 HD3 ARG A 53 -12.060 -10.031 -5.153 1.00 1.45 H new ATOM 0 HE ARG A 53 -11.723 -9.948 -7.936 1.00 2.15 H new ATOM 0 HH11 ARG A 53 -9.704 -10.548 -5.094 1.00 3.05 H new ATOM 0 HH12 ARG A 53 -8.572 -11.575 -5.979 1.00 3.05 H new ATOM 0 HH21 ARG A 53 -10.257 -11.253 -9.057 1.00 3.68 H new ATOM 0 HH22 ARG A 53 -8.883 -11.972 -8.210 1.00 3.68 H new ATOM 631 N GLY A 54 -12.698 -8.288 -2.087 1.00 0.18 N ATOM 632 CA GLY A 54 -11.790 -8.848 -1.113 1.00 0.19 C ATOM 633 C GLY A 54 -10.464 -8.122 -1.090 1.00 0.17 C ATOM 634 O GLY A 54 -10.399 -6.935 -1.416 1.00 0.17 O ATOM 0 H GLY A 54 -12.893 -7.295 -1.958 1.00 0.18 H new ATOM 0 HA2 GLY A 54 -12.246 -8.801 -0.124 1.00 0.19 H new ATOM 0 HA3 GLY A 54 -11.622 -9.901 -1.337 1.00 0.19 H new ATOM 638 N TRP A 55 -9.418 -8.827 -0.675 1.00 0.18 N ATOM 639 CA TRP A 55 -8.063 -8.293 -0.726 1.00 0.18 C ATOM 640 C TRP A 55 -7.743 -7.763 -2.122 1.00 0.19 C ATOM 641 O TRP A 55 -7.815 -8.499 -3.109 1.00 0.24 O ATOM 642 CB TRP A 55 -7.036 -9.362 -0.332 1.00 0.24 C ATOM 643 CG TRP A 55 -6.805 -9.483 1.148 1.00 0.26 C ATOM 644 CD1 TRP A 55 -6.868 -10.620 1.900 1.00 0.35 C ATOM 645 CD2 TRP A 55 -6.460 -8.428 2.054 1.00 0.24 C ATOM 646 NE1 TRP A 55 -6.574 -10.337 3.211 1.00 0.39 N ATOM 647 CE2 TRP A 55 -6.323 -8.997 3.330 1.00 0.32 C ATOM 648 CE3 TRP A 55 -6.251 -7.059 1.912 1.00 0.18 C ATOM 649 CZ2 TRP A 55 -5.987 -8.241 4.449 1.00 0.34 C ATOM 650 CZ3 TRP A 55 -5.920 -6.313 3.024 1.00 0.19 C ATOM 651 CH2 TRP A 55 -5.788 -6.902 4.276 1.00 0.27 C ATOM 0 H TRP A 55 -9.483 -9.773 -0.298 1.00 0.18 H new ATOM 0 HA TRP A 55 -8.005 -7.471 -0.012 1.00 0.18 H new ATOM 0 HB2 TRP A 55 -7.368 -10.327 -0.716 1.00 0.24 H new ATOM 0 HB3 TRP A 55 -6.087 -9.134 -0.818 1.00 0.24 H new ATOM 0 HD1 TRP A 55 -7.114 -11.600 1.519 1.00 0.35 H new ATOM 0 HE1 TRP A 55 -6.547 -11.015 3.972 1.00 0.39 H new ATOM 0 HE3 TRP A 55 -6.347 -6.588 0.945 1.00 0.18 H new ATOM 0 HZ2 TRP A 55 -5.887 -8.699 5.422 1.00 0.34 H new ATOM 0 HZ3 TRP A 55 -5.760 -5.250 2.920 1.00 0.19 H new ATOM 0 HH2 TRP A 55 -5.524 -6.290 5.126 1.00 0.27 H new ATOM 662 N THR A 56 -7.424 -6.480 -2.190 1.00 0.18 N ATOM 663 CA THR A 56 -7.077 -5.829 -3.445 1.00 0.22 C ATOM 664 C THR A 56 -5.740 -6.333 -3.971 1.00 0.26 C ATOM 665 O THR A 56 -4.921 -6.851 -3.203 1.00 0.36 O ATOM 666 CB THR A 56 -6.990 -4.305 -3.261 1.00 0.22 C ATOM 667 OG1 THR A 56 -6.064 -3.989 -2.214 1.00 0.22 O ATOM 668 CG2 THR A 56 -8.350 -3.717 -2.928 1.00 0.24 C ATOM 0 H THR A 56 -7.398 -5.861 -1.379 1.00 0.18 H new ATOM 0 HA THR A 56 -7.862 -6.069 -4.162 1.00 0.22 H new ATOM 0 HB THR A 56 -6.644 -3.872 -4.199 1.00 0.22 H new ATOM 0 HG1 THR A 56 -6.013 -3.016 -2.105 1.00 0.22 H new ATOM 0 HG21 THR A 56 -8.259 -2.638 -2.803 1.00 0.24 H new ATOM 0 HG22 THR A 56 -9.047 -3.931 -3.738 1.00 0.24 H new ATOM 0 HG23 THR A 56 -8.721 -4.159 -2.003 1.00 0.24 H new ATOM 676 N ASP A 57 -5.523 -6.187 -5.276 1.00 0.30 N ATOM 677 CA ASP A 57 -4.236 -6.530 -5.869 1.00 0.34 C ATOM 678 C ASP A 57 -3.147 -5.712 -5.198 1.00 0.23 C ATOM 679 O ASP A 57 -3.288 -4.499 -5.012 1.00 0.35 O ATOM 680 CB ASP A 57 -4.227 -6.313 -7.391 1.00 0.49 C ATOM 681 CG ASP A 57 -4.459 -4.871 -7.813 1.00 0.93 C ATOM 682 OD1 ASP A 57 -5.636 -4.462 -7.915 1.00 0.98 O ATOM 683 OD2 ASP A 57 -3.469 -4.152 -8.076 1.00 1.84 O ATOM 0 H ASP A 57 -6.216 -5.836 -5.937 1.00 0.30 H new ATOM 0 HA ASP A 57 -4.051 -7.592 -5.705 1.00 0.34 H new ATOM 0 HB2 ASP A 57 -3.269 -6.647 -7.789 1.00 0.49 H new ATOM 0 HB3 ASP A 57 -4.996 -6.941 -7.841 1.00 0.49 H new ATOM 688 N GLU A 58 -2.084 -6.391 -4.800 1.00 0.27 N ATOM 689 CA GLU A 58 -1.052 -5.783 -3.985 1.00 0.27 C ATOM 690 C GLU A 58 -0.393 -4.628 -4.706 1.00 0.23 C ATOM 691 O GLU A 58 0.298 -4.801 -5.714 1.00 0.28 O ATOM 692 CB GLU A 58 -0.028 -6.822 -3.550 1.00 0.42 C ATOM 693 CG GLU A 58 1.080 -6.264 -2.675 1.00 0.44 C ATOM 694 CD GLU A 58 1.848 -7.350 -1.956 1.00 0.67 C ATOM 695 OE1 GLU A 58 1.370 -7.815 -0.900 1.00 1.00 O ATOM 696 OE2 GLU A 58 2.928 -7.745 -2.436 1.00 0.83 O ATOM 0 H GLU A 58 -1.915 -7.370 -5.031 1.00 0.27 H new ATOM 0 HA GLU A 58 -1.523 -5.380 -3.089 1.00 0.27 H new ATOM 0 HB2 GLU A 58 -0.540 -7.618 -3.008 1.00 0.42 H new ATOM 0 HB3 GLU A 58 0.416 -7.274 -4.437 1.00 0.42 H new ATOM 0 HG2 GLU A 58 1.767 -5.683 -3.290 1.00 0.44 H new ATOM 0 HG3 GLU A 58 0.651 -5.580 -1.943 1.00 0.44 H new ATOM 703 N CYS A 59 -0.625 -3.453 -4.165 1.00 0.19 N ATOM 704 CA CYS A 59 -0.145 -2.217 -4.750 1.00 0.20 C ATOM 705 C CYS A 59 1.269 -1.938 -4.283 1.00 0.17 C ATOM 706 O CYS A 59 1.481 -1.447 -3.173 1.00 0.17 O ATOM 707 CB CYS A 59 -1.065 -1.059 -4.366 1.00 0.27 C ATOM 708 SG CYS A 59 -2.808 -1.372 -4.719 1.00 0.36 S ATOM 0 H CYS A 59 -1.154 -3.325 -3.303 1.00 0.19 H new ATOM 0 HA CYS A 59 -0.145 -2.317 -5.835 1.00 0.20 H new ATOM 0 HB2 CYS A 59 -0.950 -0.852 -3.302 1.00 0.27 H new ATOM 0 HB3 CYS A 59 -0.750 -0.163 -4.901 1.00 0.27 H new ATOM 0 HG CYS A 59 -3.007 -2.653 -4.820 1.00 0.36 H new ATOM 714 N ILE A 60 2.229 -2.279 -5.119 1.00 0.18 N ATOM 715 CA ILE A 60 3.622 -2.081 -4.806 1.00 0.16 C ATOM 716 C ILE A 60 4.024 -0.636 -5.069 1.00 0.16 C ATOM 717 O ILE A 60 3.761 -0.096 -6.144 1.00 0.18 O ATOM 718 CB ILE A 60 4.507 -3.017 -5.650 1.00 0.21 C ATOM 719 CG1 ILE A 60 4.128 -4.477 -5.417 1.00 0.44 C ATOM 720 CG2 ILE A 60 5.968 -2.789 -5.324 1.00 0.27 C ATOM 721 CD1 ILE A 60 4.569 -5.002 -4.076 1.00 0.74 C ATOM 0 H ILE A 60 2.061 -2.700 -6.033 1.00 0.18 H new ATOM 0 HA ILE A 60 3.766 -2.310 -3.750 1.00 0.16 H new ATOM 0 HB ILE A 60 4.344 -2.789 -6.703 1.00 0.21 H new ATOM 0 HG12 ILE A 60 3.046 -4.582 -5.502 1.00 0.44 H new ATOM 0 HG13 ILE A 60 4.571 -5.090 -6.202 1.00 0.44 H new ATOM 0 HG21 ILE A 60 6.584 -3.456 -5.927 1.00 0.27 H new ATOM 0 HG22 ILE A 60 6.233 -1.755 -5.543 1.00 0.27 H new ATOM 0 HG23 ILE A 60 6.141 -2.992 -4.267 1.00 0.27 H new ATOM 0 HD11 ILE A 60 4.268 -6.045 -3.976 1.00 0.74 H new ATOM 0 HD12 ILE A 60 5.654 -4.928 -3.995 1.00 0.74 H new ATOM 0 HD13 ILE A 60 4.105 -4.413 -3.284 1.00 0.74 H new ATOM 733 N GLY A 61 4.647 -0.019 -4.081 1.00 0.16 N ATOM 734 CA GLY A 61 5.160 1.320 -4.252 1.00 0.20 C ATOM 735 C GLY A 61 6.534 1.295 -4.872 1.00 0.21 C ATOM 736 O GLY A 61 7.106 0.224 -5.067 1.00 0.23 O ATOM 0 H GLY A 61 4.807 -0.424 -3.159 1.00 0.16 H new ATOM 0 HA2 GLY A 61 4.482 1.895 -4.883 1.00 0.20 H new ATOM 0 HA3 GLY A 61 5.202 1.824 -3.286 1.00 0.20 H new ATOM 740 N GLU A 62 7.077 2.457 -5.172 1.00 0.27 N ATOM 741 CA GLU A 62 8.386 2.532 -5.792 1.00 0.31 C ATOM 742 C GLU A 62 9.461 2.495 -4.718 1.00 0.25 C ATOM 743 O GLU A 62 9.212 2.893 -3.580 1.00 0.29 O ATOM 744 CB GLU A 62 8.498 3.799 -6.631 1.00 0.47 C ATOM 745 CG GLU A 62 8.345 5.052 -5.816 1.00 0.79 C ATOM 746 CD GLU A 62 8.313 6.301 -6.665 1.00 1.07 C ATOM 747 OE1 GLU A 62 7.233 6.631 -7.198 1.00 1.32 O ATOM 748 OE2 GLU A 62 9.363 6.958 -6.817 1.00 1.37 O ATOM 0 H GLU A 62 6.635 3.360 -4.998 1.00 0.27 H new ATOM 0 HA GLU A 62 8.524 1.676 -6.453 1.00 0.31 H new ATOM 0 HB2 GLU A 62 9.466 3.813 -7.132 1.00 0.47 H new ATOM 0 HB3 GLU A 62 7.736 3.782 -7.410 1.00 0.47 H new ATOM 0 HG2 GLU A 62 7.426 4.991 -5.233 1.00 0.79 H new ATOM 0 HG3 GLU A 62 9.169 5.121 -5.106 1.00 0.79 H new ATOM 755 N PRO A 63 10.646 1.961 -5.048 1.00 0.24 N ATOM 756 CA PRO A 63 11.785 1.942 -4.132 1.00 0.24 C ATOM 757 C PRO A 63 12.079 3.329 -3.569 1.00 0.21 C ATOM 758 O PRO A 63 12.537 4.220 -4.289 1.00 0.24 O ATOM 759 CB PRO A 63 12.941 1.456 -5.005 1.00 0.32 C ATOM 760 CG PRO A 63 12.293 0.664 -6.085 1.00 0.51 C ATOM 761 CD PRO A 63 10.960 1.312 -6.334 1.00 0.30 C ATOM 0 HA PRO A 63 11.607 1.309 -3.263 1.00 0.24 H new ATOM 0 HB2 PRO A 63 13.508 2.293 -5.413 1.00 0.32 H new ATOM 0 HB3 PRO A 63 13.640 0.847 -4.433 1.00 0.32 H new ATOM 0 HG2 PRO A 63 12.902 0.666 -6.989 1.00 0.51 H new ATOM 0 HG3 PRO A 63 12.171 -0.377 -5.785 1.00 0.51 H new ATOM 0 HD2 PRO A 63 11.012 2.036 -7.147 1.00 0.30 H new ATOM 0 HD3 PRO A 63 10.202 0.578 -6.609 1.00 0.30 H new ATOM 769 N MET A 64 11.808 3.499 -2.286 1.00 0.19 N ATOM 770 CA MET A 64 11.969 4.784 -1.625 1.00 0.20 C ATOM 771 C MET A 64 13.067 4.682 -0.578 1.00 0.21 C ATOM 772 O MET A 64 13.148 3.687 0.131 1.00 0.26 O ATOM 773 CB MET A 64 10.660 5.212 -0.968 1.00 0.24 C ATOM 774 CG MET A 64 9.541 5.454 -1.963 1.00 0.32 C ATOM 775 SD MET A 64 9.880 6.830 -3.078 1.00 0.62 S ATOM 776 CE MET A 64 9.747 8.208 -1.947 1.00 0.67 C ATOM 0 H MET A 64 11.472 2.754 -1.675 1.00 0.19 H new ATOM 0 HA MET A 64 12.244 5.533 -2.367 1.00 0.20 H new ATOM 0 HB2 MET A 64 10.348 4.444 -0.261 1.00 0.24 H new ATOM 0 HB3 MET A 64 10.830 6.123 -0.394 1.00 0.24 H new ATOM 0 HG2 MET A 64 9.380 4.549 -2.549 1.00 0.32 H new ATOM 0 HG3 MET A 64 8.616 5.651 -1.421 1.00 0.32 H new ATOM 0 HE1 MET A 64 9.006 8.915 -2.321 1.00 0.67 H new ATOM 0 HE2 MET A 64 9.440 7.845 -0.966 1.00 0.67 H new ATOM 0 HE3 MET A 64 10.714 8.705 -1.864 1.00 0.67 H new ATOM 786 N PRO A 65 13.919 5.704 -0.461 1.00 0.23 N ATOM 787 CA PRO A 65 15.086 5.663 0.431 1.00 0.26 C ATOM 788 C PRO A 65 14.740 5.788 1.920 1.00 0.25 C ATOM 789 O PRO A 65 15.626 6.018 2.742 1.00 0.27 O ATOM 790 CB PRO A 65 15.910 6.868 -0.024 1.00 0.31 C ATOM 791 CG PRO A 65 14.906 7.822 -0.572 1.00 0.32 C ATOM 792 CD PRO A 65 13.832 6.978 -1.201 1.00 0.29 C ATOM 0 HA PRO A 65 15.600 4.704 0.360 1.00 0.26 H new ATOM 0 HB2 PRO A 65 16.463 7.307 0.807 1.00 0.31 H new ATOM 0 HB3 PRO A 65 16.642 6.585 -0.780 1.00 0.31 H new ATOM 0 HG2 PRO A 65 14.495 8.452 0.217 1.00 0.32 H new ATOM 0 HG3 PRO A 65 15.360 8.487 -1.307 1.00 0.32 H new ATOM 0 HD2 PRO A 65 12.849 7.436 -1.097 1.00 0.29 H new ATOM 0 HD3 PRO A 65 14.006 6.836 -2.268 1.00 0.29 H new ATOM 800 N SER A 66 13.468 5.638 2.273 1.00 0.23 N ATOM 801 CA SER A 66 13.038 5.742 3.666 1.00 0.24 C ATOM 802 C SER A 66 11.710 5.000 3.854 1.00 0.22 C ATOM 803 O SER A 66 10.846 5.012 2.976 1.00 0.20 O ATOM 804 CB SER A 66 12.891 7.216 4.066 1.00 0.29 C ATOM 805 OG SER A 66 14.092 7.934 3.838 1.00 1.30 O ATOM 0 H SER A 66 12.714 5.444 1.614 1.00 0.23 H new ATOM 0 HA SER A 66 13.791 5.285 4.308 1.00 0.24 H new ATOM 0 HB2 SER A 66 12.080 7.670 3.497 1.00 0.29 H new ATOM 0 HB3 SER A 66 12.619 7.284 5.119 1.00 0.29 H new ATOM 0 HG SER A 66 14.844 7.307 3.788 1.00 1.30 H new ATOM 811 N VAL A 67 11.575 4.357 5.014 1.00 0.25 N ATOM 812 CA VAL A 67 10.472 3.431 5.286 1.00 0.26 C ATOM 813 C VAL A 67 9.110 4.124 5.299 1.00 0.25 C ATOM 814 O VAL A 67 8.135 3.584 4.775 1.00 0.29 O ATOM 815 CB VAL A 67 10.673 2.699 6.633 1.00 0.37 C ATOM 816 CG1 VAL A 67 9.541 1.717 6.896 1.00 1.14 C ATOM 817 CG2 VAL A 67 12.011 1.982 6.658 1.00 1.08 C ATOM 0 H VAL A 67 12.226 4.462 5.792 1.00 0.25 H new ATOM 0 HA VAL A 67 10.482 2.710 4.468 1.00 0.26 H new ATOM 0 HB VAL A 67 10.665 3.448 7.425 1.00 0.37 H new ATOM 0 HG11 VAL A 67 9.708 1.216 7.850 1.00 1.14 H new ATOM 0 HG12 VAL A 67 8.593 2.255 6.929 1.00 1.14 H new ATOM 0 HG13 VAL A 67 9.510 0.976 6.098 1.00 1.14 H new ATOM 0 HG21 VAL A 67 12.133 1.473 7.614 1.00 1.08 H new ATOM 0 HG22 VAL A 67 12.047 1.251 5.851 1.00 1.08 H new ATOM 0 HG23 VAL A 67 12.815 2.707 6.527 1.00 1.08 H new ATOM 827 N LYS A 68 9.038 5.311 5.892 1.00 0.29 N ATOM 828 CA LYS A 68 7.768 6.021 6.009 1.00 0.32 C ATOM 829 C LYS A 68 7.224 6.401 4.641 1.00 0.30 C ATOM 830 O LYS A 68 6.032 6.251 4.370 1.00 0.33 O ATOM 831 CB LYS A 68 7.923 7.279 6.865 1.00 0.41 C ATOM 832 CG LYS A 68 8.258 6.991 8.315 1.00 1.12 C ATOM 833 CD LYS A 68 8.383 8.273 9.116 1.00 1.56 C ATOM 834 CE LYS A 68 8.688 7.990 10.577 1.00 2.37 C ATOM 835 NZ LYS A 68 8.708 9.236 11.384 1.00 2.82 N ATOM 0 H LYS A 68 9.837 5.799 6.296 1.00 0.29 H new ATOM 0 HA LYS A 68 7.062 5.346 6.493 1.00 0.32 H new ATOM 0 HB2 LYS A 68 8.707 7.905 6.437 1.00 0.41 H new ATOM 0 HB3 LYS A 68 6.998 7.853 6.822 1.00 0.41 H new ATOM 0 HG2 LYS A 68 7.483 6.361 8.751 1.00 1.12 H new ATOM 0 HG3 LYS A 68 9.192 6.432 8.371 1.00 1.12 H new ATOM 0 HD2 LYS A 68 9.173 8.893 8.692 1.00 1.56 H new ATOM 0 HD3 LYS A 68 7.456 8.842 9.040 1.00 1.56 H new ATOM 0 HE2 LYS A 68 7.940 7.307 10.980 1.00 2.37 H new ATOM 0 HE3 LYS A 68 9.653 7.489 10.657 1.00 2.37 H new ATOM 0 HZ1 LYS A 68 8.919 9.004 12.376 1.00 2.82 H new ATOM 0 HZ2 LYS A 68 9.439 9.877 11.015 1.00 2.82 H new ATOM 0 HZ3 LYS A 68 7.780 9.701 11.328 1.00 2.82 H new ATOM 849 N LYS A 69 8.101 6.872 3.767 1.00 0.29 N ATOM 850 CA LYS A 69 7.683 7.305 2.446 1.00 0.32 C ATOM 851 C LYS A 69 7.532 6.113 1.513 1.00 0.24 C ATOM 852 O LYS A 69 6.867 6.207 0.483 1.00 0.24 O ATOM 853 CB LYS A 69 8.650 8.343 1.875 1.00 0.47 C ATOM 854 CG LYS A 69 10.104 7.938 1.954 1.00 0.57 C ATOM 855 CD LYS A 69 11.029 9.068 1.517 1.00 0.45 C ATOM 856 CE LYS A 69 10.917 10.276 2.440 1.00 0.90 C ATOM 857 NZ LYS A 69 11.814 11.385 2.020 1.00 1.36 N ATOM 0 H LYS A 69 9.101 6.963 3.949 1.00 0.29 H new ATOM 0 HA LYS A 69 6.708 7.784 2.537 1.00 0.32 H new ATOM 0 HB2 LYS A 69 8.392 8.530 0.833 1.00 0.47 H new ATOM 0 HB3 LYS A 69 8.516 9.283 2.410 1.00 0.47 H new ATOM 0 HG2 LYS A 69 10.345 7.645 2.976 1.00 0.57 H new ATOM 0 HG3 LYS A 69 10.273 7.065 1.324 1.00 0.57 H new ATOM 0 HD2 LYS A 69 12.059 8.712 1.507 1.00 0.45 H new ATOM 0 HD3 LYS A 69 10.784 9.365 0.497 1.00 0.45 H new ATOM 0 HE2 LYS A 69 9.886 10.629 2.451 1.00 0.90 H new ATOM 0 HE3 LYS A 69 11.163 9.977 3.459 1.00 0.90 H new ATOM 0 HZ1 LYS A 69 11.706 12.186 2.675 1.00 1.36 H new ATOM 0 HZ2 LYS A 69 12.801 11.057 2.034 1.00 1.36 H new ATOM 0 HZ3 LYS A 69 11.563 11.689 1.057 1.00 1.36 H new ATOM 871 N ALA A 70 8.150 4.990 1.881 1.00 0.21 N ATOM 872 CA ALA A 70 7.943 3.735 1.170 1.00 0.19 C ATOM 873 C ALA A 70 6.487 3.305 1.271 1.00 0.16 C ATOM 874 O ALA A 70 5.822 3.089 0.253 1.00 0.17 O ATOM 875 CB ALA A 70 8.856 2.650 1.721 1.00 0.21 C ATOM 0 H ALA A 70 8.797 4.927 2.667 1.00 0.21 H new ATOM 0 HA ALA A 70 8.189 3.889 0.119 1.00 0.19 H new ATOM 0 HB1 ALA A 70 8.686 1.721 1.177 1.00 0.21 H new ATOM 0 HB2 ALA A 70 9.896 2.955 1.603 1.00 0.21 H new ATOM 0 HB3 ALA A 70 8.641 2.496 2.778 1.00 0.21 H new ATOM 881 N LYS A 71 5.993 3.187 2.510 1.00 0.15 N ATOM 882 CA LYS A 71 4.594 2.874 2.777 1.00 0.17 C ATOM 883 C LYS A 71 3.686 3.864 2.062 1.00 0.16 C ATOM 884 O LYS A 71 2.778 3.476 1.330 1.00 0.17 O ATOM 885 CB LYS A 71 4.327 2.942 4.284 1.00 0.29 C ATOM 886 CG LYS A 71 5.218 2.024 5.106 1.00 0.92 C ATOM 887 CD LYS A 71 5.179 2.380 6.586 1.00 1.29 C ATOM 888 CE LYS A 71 3.797 2.175 7.186 1.00 1.99 C ATOM 889 NZ LYS A 71 3.759 2.535 8.629 1.00 2.42 N ATOM 0 H LYS A 71 6.556 3.307 3.352 1.00 0.15 H new ATOM 0 HA LYS A 71 4.386 1.868 2.411 1.00 0.17 H new ATOM 0 HB2 LYS A 71 4.468 3.968 4.623 1.00 0.29 H new ATOM 0 HB3 LYS A 71 3.285 2.685 4.471 1.00 0.29 H new ATOM 0 HG2 LYS A 71 4.899 0.991 4.972 1.00 0.92 H new ATOM 0 HG3 LYS A 71 6.243 2.091 4.742 1.00 0.92 H new ATOM 0 HD2 LYS A 71 5.902 1.768 7.125 1.00 1.29 H new ATOM 0 HD3 LYS A 71 5.480 3.419 6.717 1.00 1.29 H new ATOM 0 HE2 LYS A 71 3.072 2.780 6.642 1.00 1.99 H new ATOM 0 HE3 LYS A 71 3.499 1.134 7.064 1.00 1.99 H new ATOM 0 HZ1 LYS A 71 2.800 2.381 9.000 1.00 2.42 H new ATOM 0 HZ2 LYS A 71 4.432 1.940 9.153 1.00 2.42 H new ATOM 0 HZ3 LYS A 71 4.018 3.536 8.744 1.00 2.42 H new ATOM 903 N ASP A 72 3.959 5.141 2.286 1.00 0.19 N ATOM 904 CA ASP A 72 3.179 6.226 1.701 1.00 0.24 C ATOM 905 C ASP A 72 3.107 6.129 0.179 1.00 0.22 C ATOM 906 O ASP A 72 2.047 6.347 -0.406 1.00 0.23 O ATOM 907 CB ASP A 72 3.768 7.576 2.112 1.00 0.32 C ATOM 908 CG ASP A 72 2.997 8.749 1.545 1.00 1.06 C ATOM 909 OD1 ASP A 72 1.946 9.108 2.121 1.00 0.99 O ATOM 910 OD2 ASP A 72 3.426 9.305 0.510 1.00 2.01 O ATOM 0 H ASP A 72 4.727 5.456 2.878 1.00 0.19 H new ATOM 0 HA ASP A 72 2.162 6.138 2.082 1.00 0.24 H new ATOM 0 HB2 ASP A 72 3.780 7.646 3.200 1.00 0.32 H new ATOM 0 HB3 ASP A 72 4.804 7.632 1.778 1.00 0.32 H new ATOM 915 N SER A 73 4.224 5.804 -0.462 1.00 0.21 N ATOM 916 CA SER A 73 4.263 5.711 -1.916 1.00 0.24 C ATOM 917 C SER A 73 3.329 4.612 -2.419 1.00 0.20 C ATOM 918 O SER A 73 2.606 4.799 -3.396 1.00 0.24 O ATOM 919 CB SER A 73 5.697 5.450 -2.390 1.00 0.30 C ATOM 920 OG SER A 73 5.801 5.569 -3.800 1.00 1.14 O ATOM 0 H SER A 73 5.111 5.601 -0.000 1.00 0.21 H new ATOM 0 HA SER A 73 3.921 6.660 -2.329 1.00 0.24 H new ATOM 0 HB2 SER A 73 6.375 6.157 -1.912 1.00 0.30 H new ATOM 0 HB3 SER A 73 6.008 4.452 -2.083 1.00 0.30 H new ATOM 0 HG SER A 73 6.313 6.374 -4.023 1.00 1.14 H new ATOM 926 N ALA A 74 3.342 3.472 -1.750 1.00 0.16 N ATOM 927 CA ALA A 74 2.469 2.376 -2.133 1.00 0.17 C ATOM 928 C ALA A 74 1.016 2.718 -1.817 1.00 0.16 C ATOM 929 O ALA A 74 0.118 2.490 -2.627 1.00 0.17 O ATOM 930 CB ALA A 74 2.882 1.102 -1.421 1.00 0.18 C ATOM 0 H ALA A 74 3.941 3.282 -0.947 1.00 0.16 H new ATOM 0 HA ALA A 74 2.559 2.217 -3.208 1.00 0.17 H new ATOM 0 HB1 ALA A 74 2.220 0.289 -1.717 1.00 0.18 H new ATOM 0 HB2 ALA A 74 3.908 0.851 -1.690 1.00 0.18 H new ATOM 0 HB3 ALA A 74 2.816 1.250 -0.343 1.00 0.18 H new ATOM 936 N ALA A 75 0.801 3.272 -0.627 1.00 0.18 N ATOM 937 CA ALA A 75 -0.521 3.668 -0.170 1.00 0.21 C ATOM 938 C ALA A 75 -1.185 4.665 -1.118 1.00 0.21 C ATOM 939 O ALA A 75 -2.383 4.574 -1.362 1.00 0.24 O ATOM 940 CB ALA A 75 -0.435 4.248 1.233 1.00 0.26 C ATOM 0 H ALA A 75 1.543 3.458 0.047 1.00 0.18 H new ATOM 0 HA ALA A 75 -1.145 2.774 -0.156 1.00 0.21 H new ATOM 0 HB1 ALA A 75 -1.430 4.542 1.567 1.00 0.26 H new ATOM 0 HB2 ALA A 75 -0.031 3.498 1.913 1.00 0.26 H new ATOM 0 HB3 ALA A 75 0.218 5.121 1.227 1.00 0.26 H new ATOM 946 N VAL A 76 -0.419 5.605 -1.678 1.00 0.21 N ATOM 947 CA VAL A 76 -0.990 6.619 -2.562 1.00 0.25 C ATOM 948 C VAL A 76 -1.460 5.989 -3.873 1.00 0.20 C ATOM 949 O VAL A 76 -2.441 6.427 -4.470 1.00 0.21 O ATOM 950 CB VAL A 76 0.004 7.765 -2.842 1.00 0.36 C ATOM 951 CG1 VAL A 76 1.006 7.376 -3.906 1.00 0.77 C ATOM 952 CG2 VAL A 76 -0.735 9.037 -3.231 1.00 0.83 C ATOM 0 H VAL A 76 0.588 5.683 -1.536 1.00 0.21 H new ATOM 0 HA VAL A 76 -1.850 7.048 -2.049 1.00 0.25 H new ATOM 0 HB VAL A 76 0.557 7.959 -1.923 1.00 0.36 H new ATOM 0 HG11 VAL A 76 1.692 8.205 -4.080 1.00 0.77 H new ATOM 0 HG12 VAL A 76 1.568 6.503 -3.575 1.00 0.77 H new ATOM 0 HG13 VAL A 76 0.481 7.139 -4.831 1.00 0.77 H new ATOM 0 HG21 VAL A 76 -0.015 9.832 -3.424 1.00 0.83 H new ATOM 0 HG22 VAL A 76 -1.324 8.855 -4.130 1.00 0.83 H new ATOM 0 HG23 VAL A 76 -1.397 9.336 -2.418 1.00 0.83 H new ATOM 962 N LEU A 77 -0.773 4.932 -4.289 1.00 0.19 N ATOM 963 CA LEU A 77 -1.154 4.191 -5.481 1.00 0.21 C ATOM 964 C LEU A 77 -2.356 3.321 -5.162 1.00 0.22 C ATOM 965 O LEU A 77 -3.211 3.058 -6.010 1.00 0.28 O ATOM 966 CB LEU A 77 0.007 3.321 -5.956 1.00 0.26 C ATOM 967 CG LEU A 77 1.267 4.083 -6.365 1.00 0.32 C ATOM 968 CD1 LEU A 77 2.375 3.111 -6.726 1.00 0.39 C ATOM 969 CD2 LEU A 77 0.976 5.014 -7.533 1.00 0.39 C ATOM 0 H LEU A 77 0.054 4.569 -3.815 1.00 0.19 H new ATOM 0 HA LEU A 77 -1.409 4.892 -6.276 1.00 0.21 H new ATOM 0 HB2 LEU A 77 0.266 2.623 -5.160 1.00 0.26 H new ATOM 0 HB3 LEU A 77 -0.330 2.726 -6.805 1.00 0.26 H new ATOM 0 HG LEU A 77 1.594 4.688 -5.519 1.00 0.32 H new ATOM 0 HD11 LEU A 77 3.267 3.667 -7.015 1.00 0.39 H new ATOM 0 HD12 LEU A 77 2.603 2.483 -5.865 1.00 0.39 H new ATOM 0 HD13 LEU A 77 2.053 2.484 -7.557 1.00 0.39 H new ATOM 0 HD21 LEU A 77 1.886 5.547 -7.809 1.00 0.39 H new ATOM 0 HD22 LEU A 77 0.625 4.431 -8.384 1.00 0.39 H new ATOM 0 HD23 LEU A 77 0.208 5.732 -7.244 1.00 0.39 H new ATOM 981 N LEU A 78 -2.400 2.884 -3.919 1.00 0.22 N ATOM 982 CA LEU A 78 -3.512 2.120 -3.399 1.00 0.27 C ATOM 983 C LEU A 78 -4.775 2.971 -3.350 1.00 0.27 C ATOM 984 O LEU A 78 -5.851 2.513 -3.721 1.00 0.29 O ATOM 985 CB LEU A 78 -3.161 1.626 -2.005 1.00 0.36 C ATOM 986 CG LEU A 78 -4.317 1.041 -1.213 1.00 0.35 C ATOM 987 CD1 LEU A 78 -4.633 -0.368 -1.689 1.00 0.77 C ATOM 988 CD2 LEU A 78 -3.984 1.068 0.266 1.00 0.81 C ATOM 0 H LEU A 78 -1.659 3.051 -3.238 1.00 0.22 H new ATOM 0 HA LEU A 78 -3.703 1.271 -4.056 1.00 0.27 H new ATOM 0 HB2 LEU A 78 -2.382 0.869 -2.091 1.00 0.36 H new ATOM 0 HB3 LEU A 78 -2.738 2.456 -1.439 1.00 0.36 H new ATOM 0 HG LEU A 78 -5.209 1.645 -1.376 1.00 0.35 H new ATOM 0 HD11 LEU A 78 -5.464 -0.770 -1.109 1.00 0.77 H new ATOM 0 HD12 LEU A 78 -4.905 -0.343 -2.744 1.00 0.77 H new ATOM 0 HD13 LEU A 78 -3.757 -1.002 -1.555 1.00 0.77 H new ATOM 0 HD21 LEU A 78 -4.814 0.648 0.834 1.00 0.81 H new ATOM 0 HD22 LEU A 78 -3.085 0.478 0.447 1.00 0.81 H new ATOM 0 HD23 LEU A 78 -3.813 2.097 0.582 1.00 0.81 H new ATOM 1000 N LEU A 79 -4.630 4.210 -2.896 1.00 0.30 N ATOM 1001 CA LEU A 79 -5.748 5.144 -2.808 1.00 0.38 C ATOM 1002 C LEU A 79 -6.386 5.378 -4.171 1.00 0.34 C ATOM 1003 O LEU A 79 -7.580 5.656 -4.266 1.00 0.37 O ATOM 1004 CB LEU A 79 -5.275 6.474 -2.218 1.00 0.48 C ATOM 1005 CG LEU A 79 -5.488 6.644 -0.709 1.00 0.68 C ATOM 1006 CD1 LEU A 79 -4.934 5.457 0.063 1.00 1.61 C ATOM 1007 CD2 LEU A 79 -4.837 7.934 -0.235 1.00 1.08 C ATOM 0 H LEU A 79 -3.740 4.595 -2.580 1.00 0.30 H new ATOM 0 HA LEU A 79 -6.501 4.704 -2.154 1.00 0.38 H new ATOM 0 HB2 LEU A 79 -4.212 6.588 -2.432 1.00 0.48 H new ATOM 0 HB3 LEU A 79 -5.792 7.284 -2.733 1.00 0.48 H new ATOM 0 HG LEU A 79 -6.560 6.694 -0.519 1.00 0.68 H new ATOM 0 HD11 LEU A 79 -5.100 5.607 1.130 1.00 1.61 H new ATOM 0 HD12 LEU A 79 -5.439 4.546 -0.258 1.00 1.61 H new ATOM 0 HD13 LEU A 79 -3.865 5.366 -0.128 1.00 1.61 H new ATOM 0 HD21 LEU A 79 -4.993 8.047 0.838 1.00 1.08 H new ATOM 0 HD22 LEU A 79 -3.768 7.901 -0.445 1.00 1.08 H new ATOM 0 HD23 LEU A 79 -5.283 8.780 -0.758 1.00 1.08 H new ATOM 1019 N GLU A 80 -5.587 5.260 -5.217 1.00 0.30 N ATOM 1020 CA GLU A 80 -6.084 5.398 -6.574 1.00 0.33 C ATOM 1021 C GLU A 80 -6.930 4.194 -6.962 1.00 0.27 C ATOM 1022 O GLU A 80 -7.964 4.329 -7.612 1.00 0.30 O ATOM 1023 CB GLU A 80 -4.906 5.540 -7.523 1.00 0.43 C ATOM 1024 CG GLU A 80 -4.026 6.730 -7.184 1.00 0.80 C ATOM 1025 CD GLU A 80 -4.702 8.057 -7.463 1.00 1.46 C ATOM 1026 OE1 GLU A 80 -5.630 8.425 -6.717 1.00 2.13 O ATOM 1027 OE2 GLU A 80 -4.312 8.743 -8.434 1.00 1.86 O ATOM 0 H GLU A 80 -4.587 5.068 -5.152 1.00 0.30 H new ATOM 0 HA GLU A 80 -6.713 6.286 -6.636 1.00 0.33 H new ATOM 0 HB2 GLU A 80 -4.308 4.629 -7.493 1.00 0.43 H new ATOM 0 HB3 GLU A 80 -5.276 5.645 -8.543 1.00 0.43 H new ATOM 0 HG2 GLU A 80 -3.748 6.683 -6.131 1.00 0.80 H new ATOM 0 HG3 GLU A 80 -3.103 6.669 -7.760 1.00 0.80 H new ATOM 1034 N LEU A 81 -6.489 3.024 -6.528 1.00 0.23 N ATOM 1035 CA LEU A 81 -7.162 1.777 -6.824 1.00 0.24 C ATOM 1036 C LEU A 81 -8.420 1.643 -5.982 1.00 0.25 C ATOM 1037 O LEU A 81 -9.469 1.196 -6.446 1.00 0.32 O ATOM 1038 CB LEU A 81 -6.216 0.630 -6.507 1.00 0.31 C ATOM 1039 CG LEU A 81 -6.846 -0.739 -6.530 1.00 0.41 C ATOM 1040 CD1 LEU A 81 -7.140 -1.177 -7.954 1.00 1.08 C ATOM 1041 CD2 LEU A 81 -5.970 -1.750 -5.813 1.00 1.17 C ATOM 0 H LEU A 81 -5.650 2.916 -5.958 1.00 0.23 H new ATOM 0 HA LEU A 81 -7.444 1.757 -7.877 1.00 0.24 H new ATOM 0 HB2 LEU A 81 -5.395 0.648 -7.223 1.00 0.31 H new ATOM 0 HB3 LEU A 81 -5.783 0.798 -5.521 1.00 0.31 H new ATOM 0 HG LEU A 81 -7.795 -0.684 -5.997 1.00 0.41 H new ATOM 0 HD11 LEU A 81 -7.594 -2.168 -7.943 1.00 1.08 H new ATOM 0 HD12 LEU A 81 -7.826 -0.468 -8.418 1.00 1.08 H new ATOM 0 HD13 LEU A 81 -6.211 -1.210 -8.524 1.00 1.08 H new ATOM 0 HD21 LEU A 81 -6.446 -2.730 -5.843 1.00 1.17 H new ATOM 0 HD22 LEU A 81 -4.999 -1.803 -6.305 1.00 1.17 H new ATOM 0 HD23 LEU A 81 -5.835 -1.444 -4.776 1.00 1.17 H new ATOM 1053 N LEU A 82 -8.271 2.021 -4.732 1.00 0.28 N ATOM 1054 CA LEU A 82 -9.312 1.969 -3.738 1.00 0.41 C ATOM 1055 C LEU A 82 -10.447 2.923 -4.075 1.00 0.46 C ATOM 1056 O LEU A 82 -11.622 2.617 -3.879 1.00 0.63 O ATOM 1057 CB LEU A 82 -8.685 2.339 -2.405 1.00 0.50 C ATOM 1058 CG LEU A 82 -9.291 1.638 -1.221 1.00 0.59 C ATOM 1059 CD1 LEU A 82 -9.165 0.138 -1.407 1.00 0.86 C ATOM 1060 CD2 LEU A 82 -8.633 2.092 0.074 1.00 1.15 C ATOM 0 H LEU A 82 -7.390 2.385 -4.370 1.00 0.28 H new ATOM 0 HA LEU A 82 -9.741 0.968 -3.700 1.00 0.41 H new ATOM 0 HB2 LEU A 82 -7.620 2.111 -2.442 1.00 0.50 H new ATOM 0 HB3 LEU A 82 -8.775 3.416 -2.261 1.00 0.50 H new ATOM 0 HG LEU A 82 -10.348 1.896 -1.153 1.00 0.59 H new ATOM 0 HD11 LEU A 82 -9.604 -0.373 -0.550 1.00 0.86 H new ATOM 0 HD12 LEU A 82 -9.689 -0.161 -2.315 1.00 0.86 H new ATOM 0 HD13 LEU A 82 -8.112 -0.131 -1.490 1.00 0.86 H new ATOM 0 HD21 LEU A 82 -9.089 1.571 0.916 1.00 1.15 H new ATOM 0 HD22 LEU A 82 -7.568 1.865 0.040 1.00 1.15 H new ATOM 0 HD23 LEU A 82 -8.771 3.166 0.195 1.00 1.15 H new ATOM 1072 N ASN A 83 -10.066 4.079 -4.580 1.00 0.45 N ATOM 1073 CA ASN A 83 -11.022 5.062 -5.095 1.00 0.55 C ATOM 1074 C ASN A 83 -11.685 4.525 -6.362 1.00 0.53 C ATOM 1075 O ASN A 83 -12.609 5.129 -6.916 1.00 0.59 O ATOM 1076 CB ASN A 83 -10.302 6.379 -5.402 1.00 0.67 C ATOM 1077 CG ASN A 83 -11.244 7.508 -5.774 1.00 0.85 C ATOM 1078 OD1 ASN A 83 -12.368 7.591 -5.276 1.00 1.37 O ATOM 1079 ND2 ASN A 83 -10.789 8.384 -6.652 1.00 1.46 N ATOM 0 H ASN A 83 -9.091 4.371 -4.649 1.00 0.45 H new ATOM 0 HA ASN A 83 -11.788 5.243 -4.341 1.00 0.55 H new ATOM 0 HB2 ASN A 83 -9.717 6.676 -4.532 1.00 0.67 H new ATOM 0 HB3 ASN A 83 -9.599 6.218 -6.219 1.00 0.67 H new ATOM 0 HD21 ASN A 83 -11.375 9.167 -6.942 1.00 1.46 H new ATOM 0 HD22 ASN A 83 -9.852 8.278 -7.040 1.00 1.46 H new ATOM 1086 N LYS A 84 -11.216 3.348 -6.765 1.00 0.50 N ATOM 1087 CA LYS A 84 -11.578 2.701 -8.006 1.00 0.58 C ATOM 1088 C LYS A 84 -11.168 3.533 -9.211 1.00 1.18 C ATOM 1089 O LYS A 84 -10.968 4.745 -9.118 1.00 1.86 O ATOM 1090 CB LYS A 84 -13.047 2.320 -7.985 1.00 1.18 C ATOM 1091 CG LYS A 84 -13.262 0.960 -7.338 1.00 1.90 C ATOM 1092 CD LYS A 84 -14.725 0.566 -7.239 1.00 2.86 C ATOM 1093 CE LYS A 84 -14.860 -0.807 -6.592 1.00 3.49 C ATOM 1094 NZ LYS A 84 -16.276 -1.214 -6.396 1.00 4.17 N ATOM 0 H LYS A 84 -10.551 2.806 -6.212 1.00 0.50 H new ATOM 0 HA LYS A 84 -11.018 1.771 -8.106 1.00 0.58 H new ATOM 0 HB2 LYS A 84 -13.612 3.076 -7.440 1.00 1.18 H new ATOM 0 HB3 LYS A 84 -13.434 2.305 -9.004 1.00 1.18 H new ATOM 0 HG2 LYS A 84 -12.727 0.204 -7.913 1.00 1.90 H new ATOM 0 HG3 LYS A 84 -12.827 0.968 -6.339 1.00 1.90 H new ATOM 0 HD2 LYS A 84 -15.269 1.307 -6.653 1.00 2.86 H new ATOM 0 HD3 LYS A 84 -15.173 0.553 -8.232 1.00 2.86 H new ATOM 0 HE2 LYS A 84 -14.356 -1.548 -7.213 1.00 3.49 H new ATOM 0 HE3 LYS A 84 -14.352 -0.801 -5.628 1.00 3.49 H new ATOM 0 HZ1 LYS A 84 -16.310 -2.181 -6.016 1.00 4.17 H new ATOM 0 HZ2 LYS A 84 -16.735 -0.563 -5.727 1.00 4.17 H new ATOM 0 HZ3 LYS A 84 -16.776 -1.183 -7.308 1.00 4.17 H new ATOM 1108 N THR A 85 -11.026 2.878 -10.342 1.00 1.78 N ATOM 1109 CA THR A 85 -10.288 3.455 -11.444 1.00 2.69 C ATOM 1110 C THR A 85 -11.114 3.423 -12.727 1.00 3.28 C ATOM 1111 O THR A 85 -10.995 2.447 -13.498 1.00 3.79 O ATOM 1112 CB THR A 85 -8.947 2.704 -11.634 1.00 3.20 C ATOM 1113 OG1 THR A 85 -9.198 1.325 -11.935 1.00 3.79 O ATOM 1114 CG2 THR A 85 -8.086 2.793 -10.372 1.00 2.93 C ATOM 1115 OXT THR A 85 -11.907 4.363 -12.943 1.00 3.62 O ATOM 0 H THR A 85 -11.410 1.950 -10.523 1.00 1.78 H new ATOM 0 HA THR A 85 -10.074 4.498 -11.212 1.00 2.69 H new ATOM 0 HB THR A 85 -8.411 3.173 -12.460 1.00 3.20 H new ATOM 0 HG1 THR A 85 -9.878 1.262 -12.638 1.00 3.79 H new ATOM 0 HG21 THR A 85 -7.150 2.258 -10.532 1.00 2.93 H new ATOM 0 HG22 THR A 85 -7.873 3.839 -10.150 1.00 2.93 H new ATOM 0 HG23 THR A 85 -8.621 2.346 -9.534 1.00 2.93 H new TER 1123 THR A 85