USER MOD reduce.3.24.130724 H: found=0, std=0, add=563, rem=0, adj=19 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 Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.09) USER MOD Single : A 18 CYS SG : rot -90:sc= -2.88! USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.341 K(o=-0.34,f=-1.1) USER MOD Single : A 25 MET CE :methyl 155:sc= -2.4 (180deg=-3.72!) 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 140:sc= -2.64! USER MOD Single : A 32 LYS NZ :NH3+ -167:sc= -0.064 (180deg=-0.357) USER MOD Single : A 38 HIS : no HD1:sc= -0.149 X(o=-0.15,f=-0.054) 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 X(o=0,f=0) USER MOD Single : A 50 THR OG1 : rot -58:sc= 0.807 USER MOD Single : A 51 SER OG : rot 93:sc= -0.187! USER MOD Single : A 56 THR OG1 : rot 180:sc= 0.702 USER MOD Single : A 59 CYS SG : rot 31:sc= -0.875 USER MOD Single : A 64 MET CE :methyl 176:sc= -2.36 (180deg=-2.58) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ -159:sc= -0.0676 (180deg=-0.493) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 LYS NZ :NH3+ -169:sc= -0.0151 (180deg=-0.149) USER MOD Single : A 73 SER OG : rot -16:sc= 0.948 USER MOD Single : A 83 ASN :FLIP amide:sc= 0.619 F(o=-0.061,f=0.62) USER MOD Single : A 84 LYS NZ :NH3+ 168:sc= -0.0144 (180deg=-0.164) USER MOD Single : A 85 THR OG1 : rot -83:sc= 1.34 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 15 -4.770 4.677 5.132 1.00 0.92 N ATOM 2 CA ASN A 15 -5.720 3.873 5.937 1.00 0.85 C ATOM 3 C ASN A 15 -7.086 4.549 6.027 1.00 0.80 C ATOM 4 O ASN A 15 -8.083 3.889 6.313 1.00 0.75 O ATOM 5 CB ASN A 15 -5.172 3.630 7.352 1.00 0.93 C ATOM 6 CG ASN A 15 -5.023 4.910 8.161 1.00 1.63 C ATOM 7 OD1 ASN A 15 -5.969 5.366 8.802 1.00 2.49 O ATOM 8 ND2 ASN A 15 -3.829 5.482 8.156 1.00 1.95 N ATOM 0 HA ASN A 15 -5.839 2.915 5.431 1.00 0.85 H new ATOM 0 HB2 ASN A 15 -5.838 2.948 7.881 1.00 0.93 H new ATOM 0 HB3 ASN A 15 -4.202 3.137 7.280 1.00 0.93 H new ATOM 0 HD21 ASN A 15 -3.668 6.332 8.697 1.00 1.95 H new ATOM 0 HD22 ASN A 15 -3.070 5.073 7.611 1.00 1.95 H new ATOM 17 N ASP A 16 -7.143 5.850 5.753 1.00 0.85 N ATOM 18 CA ASP A 16 -8.364 6.627 5.966 1.00 0.87 C ATOM 19 C ASP A 16 -9.476 6.208 5.011 1.00 0.75 C ATOM 20 O ASP A 16 -10.619 6.028 5.425 1.00 0.74 O ATOM 21 CB ASP A 16 -8.079 8.122 5.809 1.00 1.00 C ATOM 22 CG ASP A 16 -7.618 8.774 7.098 1.00 1.63 C ATOM 23 OD1 ASP A 16 -8.476 9.251 7.877 1.00 1.81 O ATOM 24 OD2 ASP A 16 -6.394 8.803 7.345 1.00 2.46 O ATOM 0 H ASP A 16 -6.360 6.389 5.383 1.00 0.85 H new ATOM 0 HA ASP A 16 -8.703 6.428 6.983 1.00 0.87 H new ATOM 0 HB2 ASP A 16 -7.316 8.263 5.044 1.00 1.00 H new ATOM 0 HB3 ASP A 16 -8.980 8.623 5.456 1.00 1.00 H new ATOM 29 N ILE A 17 -9.137 6.034 3.740 1.00 0.70 N ATOM 30 CA ILE A 17 -10.127 5.643 2.741 1.00 0.64 C ATOM 31 C ILE A 17 -10.647 4.236 3.025 1.00 0.57 C ATOM 32 O ILE A 17 -11.831 3.951 2.854 1.00 0.57 O ATOM 33 CB ILE A 17 -9.570 5.718 1.295 1.00 0.65 C ATOM 34 CG1 ILE A 17 -9.334 7.173 0.885 1.00 0.74 C ATOM 35 CG2 ILE A 17 -10.522 5.054 0.307 1.00 0.65 C ATOM 36 CD1 ILE A 17 -8.167 7.830 1.578 1.00 0.80 C ATOM 0 H ILE A 17 -8.192 6.156 3.377 1.00 0.70 H new ATOM 0 HA ILE A 17 -10.948 6.356 2.814 1.00 0.64 H new ATOM 0 HB ILE A 17 -8.620 5.183 1.277 1.00 0.65 H new ATOM 0 HG12 ILE A 17 -9.172 7.213 -0.192 1.00 0.74 H new ATOM 0 HG13 ILE A 17 -10.236 7.748 1.093 1.00 0.74 H new ATOM 0 HG21 ILE A 17 -10.107 5.121 -0.699 1.00 0.65 H new ATOM 0 HG22 ILE A 17 -10.653 4.006 0.576 1.00 0.65 H new ATOM 0 HG23 ILE A 17 -11.487 5.560 0.336 1.00 0.65 H new ATOM 0 HD11 ILE A 17 -8.070 8.859 1.231 1.00 0.80 H new ATOM 0 HD12 ILE A 17 -8.334 7.825 2.655 1.00 0.80 H new ATOM 0 HD13 ILE A 17 -7.253 7.282 1.350 1.00 0.80 H new ATOM 48 N CYS A 18 -9.759 3.377 3.509 1.00 0.55 N ATOM 49 CA CYS A 18 -10.127 2.006 3.833 1.00 0.51 C ATOM 50 C CYS A 18 -11.041 1.999 5.051 1.00 0.53 C ATOM 51 O CYS A 18 -12.031 1.270 5.111 1.00 0.51 O ATOM 52 CB CYS A 18 -8.873 1.167 4.099 1.00 0.52 C ATOM 53 SG CYS A 18 -9.185 -0.595 4.366 1.00 1.35 S ATOM 0 H CYS A 18 -8.781 3.605 3.685 1.00 0.55 H new ATOM 0 HA CYS A 18 -10.657 1.568 2.988 1.00 0.51 H new ATOM 0 HB2 CYS A 18 -8.192 1.278 3.255 1.00 0.52 H new ATOM 0 HB3 CYS A 18 -8.363 1.568 4.975 1.00 0.52 H new ATOM 0 HG CYS A 18 -9.385 -0.813 5.632 1.00 1.35 H new ATOM 59 N LEU A 19 -10.702 2.850 6.006 1.00 0.58 N ATOM 60 CA LEU A 19 -11.465 2.992 7.234 1.00 0.63 C ATOM 61 C LEU A 19 -12.866 3.505 6.939 1.00 0.63 C ATOM 62 O LEU A 19 -13.859 2.944 7.404 1.00 0.63 O ATOM 63 CB LEU A 19 -10.745 3.966 8.156 1.00 0.72 C ATOM 64 CG LEU A 19 -11.311 4.092 9.571 1.00 0.83 C ATOM 65 CD1 LEU A 19 -11.218 2.768 10.312 1.00 1.14 C ATOM 66 CD2 LEU A 19 -10.574 5.181 10.330 1.00 1.16 C ATOM 0 H LEU A 19 -9.888 3.463 5.951 1.00 0.58 H new ATOM 0 HA LEU A 19 -11.550 2.017 7.715 1.00 0.63 H new ATOM 0 HB2 LEU A 19 -9.701 3.662 8.229 1.00 0.72 H new ATOM 0 HB3 LEU A 19 -10.758 4.952 7.692 1.00 0.72 H new ATOM 0 HG LEU A 19 -12.364 4.363 9.500 1.00 0.83 H new ATOM 0 HD11 LEU A 19 -11.627 2.883 11.316 1.00 1.14 H new ATOM 0 HD12 LEU A 19 -11.786 2.009 9.774 1.00 1.14 H new ATOM 0 HD13 LEU A 19 -10.174 2.461 10.378 1.00 1.14 H new ATOM 0 HD21 LEU A 19 -10.984 5.264 11.337 1.00 1.16 H new ATOM 0 HD22 LEU A 19 -9.515 4.931 10.389 1.00 1.16 H new ATOM 0 HD23 LEU A 19 -10.694 6.132 9.810 1.00 1.16 H new ATOM 78 N ARG A 20 -12.927 4.571 6.155 1.00 0.64 N ATOM 79 CA ARG A 20 -14.189 5.230 5.815 1.00 0.65 C ATOM 80 C ARG A 20 -15.136 4.290 5.073 1.00 0.58 C ATOM 81 O ARG A 20 -16.347 4.324 5.280 1.00 0.60 O ATOM 82 CB ARG A 20 -13.911 6.459 4.946 1.00 0.69 C ATOM 83 CG ARG A 20 -15.141 7.308 4.669 1.00 0.82 C ATOM 84 CD ARG A 20 -14.804 8.493 3.780 1.00 1.37 C ATOM 85 NE ARG A 20 -15.958 9.361 3.554 1.00 2.06 N ATOM 86 CZ ARG A 20 -15.885 10.547 2.953 1.00 2.90 C ATOM 87 NH1 ARG A 20 -14.722 10.991 2.491 1.00 3.23 N ATOM 88 NH2 ARG A 20 -16.976 11.291 2.811 1.00 3.84 N ATOM 0 H ARG A 20 -12.106 5.007 5.734 1.00 0.64 H new ATOM 0 HA ARG A 20 -14.669 5.528 6.747 1.00 0.65 H new ATOM 0 HB2 ARG A 20 -13.159 7.076 5.437 1.00 0.69 H new ATOM 0 HB3 ARG A 20 -13.486 6.132 3.997 1.00 0.69 H new ATOM 0 HG2 ARG A 20 -15.907 6.698 4.190 1.00 0.82 H new ATOM 0 HG3 ARG A 20 -15.559 7.664 5.610 1.00 0.82 H new ATOM 0 HD2 ARG A 20 -14.001 9.071 4.237 1.00 1.37 H new ATOM 0 HD3 ARG A 20 -14.431 8.131 2.822 1.00 1.37 H new ATOM 0 HE ARG A 20 -16.871 9.040 3.875 1.00 2.06 H new ATOM 0 HH11 ARG A 20 -13.881 10.423 2.596 1.00 3.23 H new ATOM 0 HH12 ARG A 20 -14.669 11.900 2.031 1.00 3.23 H new ATOM 0 HH21 ARG A 20 -17.872 10.954 3.163 1.00 3.84 H new ATOM 0 HH22 ARG A 20 -16.918 12.199 2.350 1.00 3.84 H new ATOM 102 N LYS A 21 -14.573 3.440 4.221 1.00 0.51 N ATOM 103 CA LYS A 21 -15.353 2.519 3.397 1.00 0.46 C ATOM 104 C LYS A 21 -15.931 1.370 4.216 1.00 0.45 C ATOM 105 O LYS A 21 -16.477 0.412 3.667 1.00 0.44 O ATOM 106 CB LYS A 21 -14.472 1.974 2.282 1.00 0.41 C ATOM 107 CG LYS A 21 -14.349 2.924 1.109 1.00 0.52 C ATOM 108 CD LYS A 21 -15.685 3.097 0.414 1.00 0.72 C ATOM 109 CE LYS A 21 -16.038 1.885 -0.430 1.00 0.72 C ATOM 110 NZ LYS A 21 -17.285 2.087 -1.211 1.00 1.10 N ATOM 0 H LYS A 21 -13.565 3.369 4.081 1.00 0.51 H new ATOM 0 HA LYS A 21 -16.193 3.070 2.975 1.00 0.46 H new ATOM 0 HB2 LYS A 21 -13.479 1.766 2.680 1.00 0.41 H new ATOM 0 HB3 LYS A 21 -14.881 1.026 1.933 1.00 0.41 H new ATOM 0 HG2 LYS A 21 -13.986 3.892 1.455 1.00 0.52 H new ATOM 0 HG3 LYS A 21 -13.613 2.542 0.402 1.00 0.52 H new ATOM 0 HD2 LYS A 21 -16.464 3.262 1.158 1.00 0.72 H new ATOM 0 HD3 LYS A 21 -15.655 3.985 -0.218 1.00 0.72 H new ATOM 0 HE2 LYS A 21 -15.216 1.668 -1.112 1.00 0.72 H new ATOM 0 HE3 LYS A 21 -16.154 1.015 0.217 1.00 0.72 H new ATOM 0 HZ1 LYS A 21 -17.486 1.234 -1.771 1.00 1.10 H new ATOM 0 HZ2 LYS A 21 -18.076 2.268 -0.561 1.00 1.10 H new ATOM 0 HZ3 LYS A 21 -17.167 2.900 -1.849 1.00 1.10 H new ATOM 124 N ASN A 22 -15.795 1.487 5.529 1.00 0.48 N ATOM 125 CA ASN A 22 -16.277 0.486 6.472 1.00 0.50 C ATOM 126 C ASN A 22 -15.596 -0.852 6.208 1.00 0.42 C ATOM 127 O ASN A 22 -16.191 -1.924 6.340 1.00 0.49 O ATOM 128 CB ASN A 22 -17.807 0.359 6.404 1.00 0.59 C ATOM 129 CG ASN A 22 -18.381 -0.513 7.512 1.00 1.08 C ATOM 130 OD1 ASN A 22 -17.815 -0.615 8.602 1.00 1.55 O ATOM 131 ND2 ASN A 22 -19.513 -1.146 7.242 1.00 1.92 N ATOM 0 H ASN A 22 -15.343 2.286 5.974 1.00 0.48 H new ATOM 0 HA ASN A 22 -16.022 0.806 7.482 1.00 0.50 H new ATOM 0 HB2 ASN A 22 -18.252 1.352 6.464 1.00 0.59 H new ATOM 0 HB3 ASN A 22 -18.089 -0.059 5.437 1.00 0.59 H new ATOM 0 HD21 ASN A 22 -19.945 -1.742 7.948 1.00 1.92 H new ATOM 0 HD22 ASN A 22 -19.953 -1.037 6.328 1.00 1.92 H new ATOM 138 N TRP A 23 -14.342 -0.768 5.804 1.00 0.35 N ATOM 139 CA TRP A 23 -13.508 -1.939 5.630 1.00 0.29 C ATOM 140 C TRP A 23 -12.658 -2.127 6.880 1.00 0.34 C ATOM 141 O TRP A 23 -12.534 -1.202 7.687 1.00 0.40 O ATOM 142 CB TRP A 23 -12.593 -1.772 4.413 1.00 0.26 C ATOM 143 CG TRP A 23 -13.295 -1.681 3.088 1.00 0.24 C ATOM 144 CD1 TRP A 23 -14.506 -2.204 2.738 1.00 0.25 C ATOM 145 CD2 TRP A 23 -12.786 -1.043 1.919 1.00 0.24 C ATOM 146 NE1 TRP A 23 -14.776 -1.925 1.414 1.00 0.25 N ATOM 147 CE2 TRP A 23 -13.729 -1.214 0.892 1.00 0.25 C ATOM 148 CE3 TRP A 23 -11.618 -0.341 1.648 1.00 0.27 C ATOM 149 CZ2 TRP A 23 -13.525 -0.707 -0.393 1.00 0.29 C ATOM 150 CZ3 TRP A 23 -11.418 0.161 0.383 1.00 0.31 C ATOM 151 CH2 TRP A 23 -12.364 -0.023 -0.626 1.00 0.31 C ATOM 0 H TRP A 23 -13.875 0.113 5.588 1.00 0.35 H new ATOM 0 HA TRP A 23 -14.143 -2.810 5.470 1.00 0.29 H new ATOM 0 HB2 TRP A 23 -11.994 -0.872 4.551 1.00 0.26 H new ATOM 0 HB3 TRP A 23 -11.901 -2.614 4.382 1.00 0.26 H new ATOM 0 HD1 TRP A 23 -15.157 -2.755 3.400 1.00 0.25 H new ATOM 0 HE1 TRP A 23 -15.617 -2.203 0.908 1.00 0.25 H new ATOM 0 HE3 TRP A 23 -10.877 -0.192 2.420 1.00 0.27 H new ATOM 0 HZ2 TRP A 23 -14.257 -0.850 -1.174 1.00 0.29 H new ATOM 0 HZ3 TRP A 23 -10.512 0.708 0.167 1.00 0.31 H new ATOM 0 HH2 TRP A 23 -12.176 0.382 -1.609 1.00 0.31 H new ATOM 162 N PRO A 24 -12.074 -3.317 7.076 1.00 0.34 N ATOM 163 CA PRO A 24 -11.139 -3.550 8.175 1.00 0.40 C ATOM 164 C PRO A 24 -9.820 -2.809 7.955 1.00 0.39 C ATOM 165 O PRO A 24 -9.713 -1.959 7.066 1.00 0.41 O ATOM 166 CB PRO A 24 -10.926 -5.062 8.156 1.00 0.43 C ATOM 167 CG PRO A 24 -11.232 -5.473 6.759 1.00 0.44 C ATOM 168 CD PRO A 24 -12.291 -4.526 6.265 1.00 0.34 C ATOM 0 HA PRO A 24 -11.520 -3.186 9.129 1.00 0.40 H new ATOM 0 HB2 PRO A 24 -9.903 -5.321 8.429 1.00 0.43 H new ATOM 0 HB3 PRO A 24 -11.582 -5.563 8.868 1.00 0.43 H new ATOM 0 HG2 PRO A 24 -10.341 -5.421 6.134 1.00 0.44 H new ATOM 0 HG3 PRO A 24 -11.585 -6.504 6.725 1.00 0.44 H new ATOM 0 HD2 PRO A 24 -12.181 -4.320 5.200 1.00 0.34 H new ATOM 0 HD3 PRO A 24 -13.292 -4.932 6.409 1.00 0.34 H new ATOM 176 N MET A 25 -8.813 -3.124 8.750 1.00 0.47 N ATOM 177 CA MET A 25 -7.524 -2.474 8.608 1.00 0.47 C ATOM 178 C MET A 25 -6.744 -3.109 7.462 1.00 0.38 C ATOM 179 O MET A 25 -6.725 -4.333 7.322 1.00 0.44 O ATOM 180 CB MET A 25 -6.739 -2.574 9.912 1.00 0.61 C ATOM 181 CG MET A 25 -7.451 -1.945 11.103 1.00 0.70 C ATOM 182 SD MET A 25 -7.155 -0.166 11.277 1.00 0.90 S ATOM 183 CE MET A 25 -8.129 0.529 9.937 1.00 1.00 C ATOM 0 H MET A 25 -8.862 -3.820 9.494 1.00 0.47 H new ATOM 0 HA MET A 25 -7.680 -1.420 8.380 1.00 0.47 H new ATOM 0 HB2 MET A 25 -6.544 -3.624 10.129 1.00 0.61 H new ATOM 0 HB3 MET A 25 -5.771 -2.090 9.781 1.00 0.61 H new ATOM 0 HG2 MET A 25 -8.523 -2.118 11.006 1.00 0.70 H new ATOM 0 HG3 MET A 25 -7.128 -2.448 12.014 1.00 0.70 H new ATOM 0 HE1 MET A 25 -8.399 1.557 10.179 1.00 1.00 H new ATOM 0 HE2 MET A 25 -7.545 0.514 9.017 1.00 1.00 H new ATOM 0 HE3 MET A 25 -9.035 -0.062 9.801 1.00 1.00 H new ATOM 193 N PRO A 26 -6.103 -2.286 6.615 1.00 0.32 N ATOM 194 CA PRO A 26 -5.360 -2.773 5.456 1.00 0.25 C ATOM 195 C PRO A 26 -4.071 -3.479 5.853 1.00 0.23 C ATOM 196 O PRO A 26 -3.576 -3.321 6.972 1.00 0.27 O ATOM 197 CB PRO A 26 -5.021 -1.511 4.659 1.00 0.30 C ATOM 198 CG PRO A 26 -5.758 -0.390 5.314 1.00 0.46 C ATOM 199 CD PRO A 26 -6.041 -0.824 6.723 1.00 0.44 C ATOM 0 HA PRO A 26 -5.947 -3.501 4.896 1.00 0.25 H new ATOM 0 HB2 PRO A 26 -3.947 -1.325 4.664 1.00 0.30 H new ATOM 0 HB3 PRO A 26 -5.322 -1.617 3.617 1.00 0.30 H new ATOM 0 HG2 PRO A 26 -5.163 0.523 5.303 1.00 0.46 H new ATOM 0 HG3 PRO A 26 -6.685 -0.173 4.782 1.00 0.46 H new ATOM 0 HD2 PRO A 26 -5.257 -0.503 7.409 1.00 0.44 H new ATOM 0 HD3 PRO A 26 -6.978 -0.407 7.093 1.00 0.44 H new ATOM 207 N SER A 27 -3.530 -4.244 4.922 1.00 0.20 N ATOM 208 CA SER A 27 -2.278 -4.942 5.137 1.00 0.20 C ATOM 209 C SER A 27 -1.118 -4.040 4.765 1.00 0.17 C ATOM 210 O SER A 27 -1.180 -3.327 3.761 1.00 0.17 O ATOM 211 CB SER A 27 -2.226 -6.209 4.291 1.00 0.25 C ATOM 212 OG SER A 27 -1.103 -7.012 4.622 1.00 0.30 O ATOM 0 H SER A 27 -3.944 -4.398 4.002 1.00 0.20 H new ATOM 0 HA SER A 27 -2.207 -5.214 6.190 1.00 0.20 H new ATOM 0 HB2 SER A 27 -3.141 -6.783 4.438 1.00 0.25 H new ATOM 0 HB3 SER A 27 -2.184 -5.941 3.235 1.00 0.25 H new ATOM 0 HG SER A 27 -1.100 -7.817 4.063 1.00 0.30 H new ATOM 218 N TYR A 28 -0.061 -4.085 5.552 1.00 0.17 N ATOM 219 CA TYR A 28 1.124 -3.299 5.278 1.00 0.17 C ATOM 220 C TYR A 28 2.346 -4.147 5.607 1.00 0.20 C ATOM 221 O TYR A 28 2.614 -4.424 6.776 1.00 0.25 O ATOM 222 CB TYR A 28 1.142 -1.995 6.096 1.00 0.20 C ATOM 223 CG TYR A 28 0.196 -0.917 5.593 1.00 0.19 C ATOM 224 CD1 TYR A 28 -1.125 -0.865 6.019 1.00 0.20 C ATOM 225 CD2 TYR A 28 0.630 0.057 4.695 1.00 0.22 C ATOM 226 CE1 TYR A 28 -1.985 0.119 5.566 1.00 0.23 C ATOM 227 CE2 TYR A 28 -0.223 1.042 4.239 1.00 0.25 C ATOM 228 CZ TYR A 28 -1.530 1.070 4.677 1.00 0.25 C ATOM 229 OH TYR A 28 -2.386 2.048 4.220 1.00 0.30 O ATOM 0 H TYR A 28 0.000 -4.662 6.391 1.00 0.17 H new ATOM 0 HA TYR A 28 1.129 -3.015 4.226 1.00 0.17 H new ATOM 0 HB2 TYR A 28 0.889 -2.227 7.130 1.00 0.20 H new ATOM 0 HB3 TYR A 28 2.157 -1.597 6.098 1.00 0.20 H new ATOM 0 HD1 TYR A 28 -1.487 -1.606 6.716 1.00 0.20 H new ATOM 0 HD2 TYR A 28 1.653 0.041 4.349 1.00 0.22 H new ATOM 0 HE1 TYR A 28 -3.009 0.142 5.907 1.00 0.23 H new ATOM 0 HE2 TYR A 28 0.132 1.787 3.542 1.00 0.25 H new ATOM 0 HH TYR A 28 -1.907 2.639 3.602 1.00 0.30 H new ATOM 239 N ARG A 29 3.085 -4.566 4.585 1.00 0.23 N ATOM 240 CA ARG A 29 4.195 -5.490 4.774 1.00 0.33 C ATOM 241 C ARG A 29 5.325 -5.176 3.797 1.00 0.24 C ATOM 242 O ARG A 29 5.098 -5.021 2.596 1.00 0.22 O ATOM 243 CB ARG A 29 3.716 -6.936 4.582 1.00 0.50 C ATOM 244 CG ARG A 29 3.171 -7.222 3.190 1.00 1.34 C ATOM 245 CD ARG A 29 2.799 -8.685 3.015 1.00 1.55 C ATOM 246 NE ARG A 29 2.386 -8.981 1.643 1.00 2.13 N ATOM 247 CZ ARG A 29 2.301 -10.209 1.131 1.00 2.75 C ATOM 248 NH1 ARG A 29 2.574 -11.269 1.881 1.00 2.84 N ATOM 249 NH2 ARG A 29 1.938 -10.369 -0.133 1.00 3.69 N ATOM 0 H ARG A 29 2.934 -4.280 3.618 1.00 0.23 H new ATOM 0 HA ARG A 29 4.574 -5.375 5.790 1.00 0.33 H new ATOM 0 HB2 ARG A 29 4.546 -7.614 4.784 1.00 0.50 H new ATOM 0 HB3 ARG A 29 2.941 -7.153 5.317 1.00 0.50 H new ATOM 0 HG2 ARG A 29 2.294 -6.601 3.009 1.00 1.34 H new ATOM 0 HG3 ARG A 29 3.917 -6.946 2.445 1.00 1.34 H new ATOM 0 HD2 ARG A 29 3.651 -9.311 3.281 1.00 1.55 H new ATOM 0 HD3 ARG A 29 1.991 -8.939 3.701 1.00 1.55 H new ATOM 0 HE ARG A 29 2.147 -8.195 1.038 1.00 2.13 H new ATOM 0 HH11 ARG A 29 2.851 -11.147 2.855 1.00 2.84 H new ATOM 0 HH12 ARG A 29 2.507 -12.206 1.483 1.00 2.84 H new ATOM 0 HH21 ARG A 29 1.725 -9.555 -0.709 1.00 3.69 H new ATOM 0 HH22 ARG A 29 1.871 -11.306 -0.530 1.00 3.69 H new ATOM 263 N CYS A 30 6.538 -5.079 4.318 1.00 0.31 N ATOM 264 CA CYS A 30 7.697 -4.763 3.500 1.00 0.31 C ATOM 265 C CYS A 30 7.975 -5.889 2.508 1.00 0.27 C ATOM 266 O CYS A 30 8.216 -7.032 2.899 1.00 0.30 O ATOM 267 CB CYS A 30 8.920 -4.524 4.386 1.00 0.45 C ATOM 268 SG CYS A 30 10.403 -4.033 3.480 1.00 1.53 S ATOM 0 H CYS A 30 6.745 -5.215 5.307 1.00 0.31 H new ATOM 0 HA CYS A 30 7.487 -3.852 2.939 1.00 0.31 H new ATOM 0 HB2 CYS A 30 8.681 -3.751 5.116 1.00 0.45 H new ATOM 0 HB3 CYS A 30 9.134 -5.435 4.945 1.00 0.45 H new ATOM 0 HG CYS A 30 11.032 -3.110 4.145 1.00 1.53 H new ATOM 274 N VAL A 31 7.931 -5.557 1.226 1.00 0.26 N ATOM 275 CA VAL A 31 8.128 -6.542 0.174 1.00 0.28 C ATOM 276 C VAL A 31 9.610 -6.706 -0.141 1.00 0.27 C ATOM 277 O VAL A 31 10.101 -7.824 -0.305 1.00 0.32 O ATOM 278 CB VAL A 31 7.363 -6.157 -1.111 1.00 0.34 C ATOM 279 CG1 VAL A 31 7.574 -7.194 -2.207 1.00 1.15 C ATOM 280 CG2 VAL A 31 5.882 -5.990 -0.813 1.00 1.15 C ATOM 0 H VAL A 31 7.760 -4.610 0.889 1.00 0.26 H new ATOM 0 HA VAL A 31 7.733 -7.490 0.539 1.00 0.28 H new ATOM 0 HB VAL A 31 7.758 -5.206 -1.469 1.00 0.34 H new ATOM 0 HG11 VAL A 31 7.024 -6.897 -3.100 1.00 1.15 H new ATOM 0 HG12 VAL A 31 8.636 -7.264 -2.442 1.00 1.15 H new ATOM 0 HG13 VAL A 31 7.213 -8.164 -1.865 1.00 1.15 H new ATOM 0 HG21 VAL A 31 5.355 -5.719 -1.728 1.00 1.15 H new ATOM 0 HG22 VAL A 31 5.481 -6.927 -0.427 1.00 1.15 H new ATOM 0 HG23 VAL A 31 5.747 -5.204 -0.070 1.00 1.15 H new ATOM 290 N LYS A 32 10.326 -5.593 -0.216 1.00 0.24 N ATOM 291 CA LYS A 32 11.751 -5.633 -0.495 1.00 0.26 C ATOM 292 C LYS A 32 12.500 -4.648 0.392 1.00 0.31 C ATOM 293 O LYS A 32 12.158 -3.465 0.449 1.00 0.31 O ATOM 294 CB LYS A 32 12.026 -5.303 -1.961 1.00 0.30 C ATOM 295 CG LYS A 32 13.465 -5.559 -2.373 1.00 0.61 C ATOM 296 CD LYS A 32 13.768 -5.008 -3.754 1.00 1.14 C ATOM 297 CE LYS A 32 15.200 -5.307 -4.168 1.00 1.37 C ATOM 298 NZ LYS A 32 16.186 -4.799 -3.175 1.00 2.25 N ATOM 0 H LYS A 32 9.944 -4.656 -0.088 1.00 0.24 H new ATOM 0 HA LYS A 32 12.102 -6.643 -0.285 1.00 0.26 H new ATOM 0 HB2 LYS A 32 11.364 -5.897 -2.591 1.00 0.30 H new ATOM 0 HB3 LYS A 32 11.784 -4.256 -2.142 1.00 0.30 H new ATOM 0 HG2 LYS A 32 14.137 -5.103 -1.646 1.00 0.61 H new ATOM 0 HG3 LYS A 32 13.661 -6.631 -2.360 1.00 0.61 H new ATOM 0 HD2 LYS A 32 13.080 -5.442 -4.480 1.00 1.14 H new ATOM 0 HD3 LYS A 32 13.603 -3.931 -3.762 1.00 1.14 H new ATOM 0 HE2 LYS A 32 15.326 -6.383 -4.286 1.00 1.37 H new ATOM 0 HE3 LYS A 32 15.398 -4.855 -5.140 1.00 1.37 H new ATOM 0 HZ1 LYS A 32 17.140 -4.823 -3.589 1.00 2.25 H new ATOM 0 HZ2 LYS A 32 15.945 -3.821 -2.916 1.00 2.25 H new ATOM 0 HZ3 LYS A 32 16.163 -5.398 -2.325 1.00 2.25 H new ATOM 312 N GLU A 33 13.511 -5.149 1.086 1.00 0.52 N ATOM 313 CA GLU A 33 14.383 -4.320 1.908 1.00 0.65 C ATOM 314 C GLU A 33 15.775 -4.937 1.964 1.00 0.98 C ATOM 315 O GLU A 33 15.915 -6.162 2.037 1.00 1.39 O ATOM 316 CB GLU A 33 13.819 -4.172 3.326 1.00 1.01 C ATOM 317 CG GLU A 33 14.662 -3.278 4.222 1.00 1.34 C ATOM 318 CD GLU A 33 14.156 -3.217 5.647 1.00 1.80 C ATOM 319 OE1 GLU A 33 14.502 -4.114 6.439 1.00 1.99 O ATOM 320 OE2 GLU A 33 13.433 -2.258 5.990 1.00 2.60 O ATOM 0 H GLU A 33 13.751 -6.140 1.096 1.00 0.52 H new ATOM 0 HA GLU A 33 14.443 -3.329 1.459 1.00 0.65 H new ATOM 0 HB2 GLU A 33 12.809 -3.766 3.267 1.00 1.01 H new ATOM 0 HB3 GLU A 33 13.739 -5.159 3.782 1.00 1.01 H new ATOM 0 HG2 GLU A 33 15.690 -3.641 4.223 1.00 1.34 H new ATOM 0 HG3 GLU A 33 14.680 -2.271 3.806 1.00 1.34 H new ATOM 327 N GLY A 34 16.799 -4.097 1.922 1.00 1.02 N ATOM 328 CA GLY A 34 18.158 -4.589 2.000 1.00 1.52 C ATOM 329 C GLY A 34 18.658 -5.136 0.679 1.00 1.29 C ATOM 330 O GLY A 34 18.082 -4.866 -0.377 1.00 1.69 O ATOM 0 H GLY A 34 16.713 -3.084 1.835 1.00 1.02 H new ATOM 0 HA2 GLY A 34 18.814 -3.782 2.326 1.00 1.52 H new ATOM 0 HA3 GLY A 34 18.214 -5.371 2.757 1.00 1.52 H new ATOM 334 N GLY A 35 19.715 -5.926 0.744 1.00 1.53 N ATOM 335 CA GLY A 35 20.356 -6.420 -0.454 1.00 1.64 C ATOM 336 C GLY A 35 21.860 -6.425 -0.303 1.00 1.92 C ATOM 337 O GLY A 35 22.365 -6.595 0.809 1.00 2.13 O ATOM 0 H GLY A 35 20.145 -6.237 1.615 1.00 1.53 H new ATOM 0 HA2 GLY A 35 20.005 -7.430 -0.668 1.00 1.64 H new ATOM 0 HA3 GLY A 35 20.075 -5.798 -1.304 1.00 1.64 H new ATOM 341 N PRO A 36 22.599 -6.233 -1.404 1.00 2.06 N ATOM 342 CA PRO A 36 24.064 -6.169 -1.382 1.00 2.40 C ATOM 343 C PRO A 36 24.575 -5.160 -0.353 1.00 2.43 C ATOM 344 O PRO A 36 25.195 -5.536 0.644 1.00 3.00 O ATOM 345 CB PRO A 36 24.418 -5.729 -2.807 1.00 2.51 C ATOM 346 CG PRO A 36 23.273 -6.193 -3.639 1.00 2.43 C ATOM 347 CD PRO A 36 22.057 -6.081 -2.764 1.00 2.06 C ATOM 0 HA PRO A 36 24.519 -7.117 -1.097 1.00 2.40 H new ATOM 0 HB2 PRO A 36 24.541 -4.648 -2.869 1.00 2.51 H new ATOM 0 HB3 PRO A 36 25.355 -6.176 -3.138 1.00 2.51 H new ATOM 0 HG2 PRO A 36 23.168 -5.581 -4.535 1.00 2.43 H new ATOM 0 HG3 PRO A 36 23.422 -7.220 -3.971 1.00 2.43 H new ATOM 0 HD2 PRO A 36 21.557 -5.121 -2.892 1.00 2.06 H new ATOM 0 HD3 PRO A 36 21.325 -6.855 -2.993 1.00 2.06 H new ATOM 355 N ALA A 37 24.285 -3.885 -0.592 1.00 2.18 N ATOM 356 CA ALA A 37 24.641 -2.809 0.332 1.00 2.20 C ATOM 357 C ALA A 37 24.033 -1.500 -0.144 1.00 1.91 C ATOM 358 O ALA A 37 23.508 -0.716 0.644 1.00 1.86 O ATOM 359 CB ALA A 37 26.152 -2.667 0.474 1.00 2.61 C ATOM 0 H ALA A 37 23.797 -3.567 -1.430 1.00 2.18 H new ATOM 0 HA ALA A 37 24.240 -3.061 1.314 1.00 2.20 H new ATOM 0 HB1 ALA A 37 26.378 -1.858 1.168 1.00 2.61 H new ATOM 0 HB2 ALA A 37 26.571 -3.599 0.854 1.00 2.61 H new ATOM 0 HB3 ALA A 37 26.589 -2.443 -0.499 1.00 2.61 H new ATOM 365 N HIS A 38 24.090 -1.284 -1.452 1.00 1.80 N ATOM 366 CA HIS A 38 23.525 -0.084 -2.068 1.00 1.61 C ATOM 367 C HIS A 38 22.016 -0.217 -2.275 1.00 1.37 C ATOM 368 O HIS A 38 21.429 0.510 -3.074 1.00 1.39 O ATOM 369 CB HIS A 38 24.213 0.201 -3.415 1.00 1.69 C ATOM 370 CG HIS A 38 24.108 -0.919 -4.416 1.00 1.73 C ATOM 371 ND1 HIS A 38 25.157 -1.760 -4.715 1.00 2.01 N ATOM 372 CD2 HIS A 38 23.070 -1.339 -5.179 1.00 1.66 C ATOM 373 CE1 HIS A 38 24.772 -2.645 -5.612 1.00 2.10 C ATOM 374 NE2 HIS A 38 23.511 -2.411 -5.910 1.00 1.91 N ATOM 0 H HIS A 38 24.525 -1.928 -2.113 1.00 1.80 H new ATOM 0 HA HIS A 38 23.702 0.749 -1.388 1.00 1.61 H new ATOM 0 HB2 HIS A 38 23.777 1.101 -3.848 1.00 1.69 H new ATOM 0 HB3 HIS A 38 25.267 0.412 -3.233 1.00 1.69 H new ATOM 0 HD2 HIS A 38 22.080 -0.909 -5.206 1.00 1.66 H new ATOM 0 HE1 HIS A 38 25.386 -3.428 -6.031 1.00 2.10 H new ATOM 0 HE2 HIS A 38 22.952 -2.942 -6.578 1.00 1.91 H new ATOM 383 N ALA A 39 21.390 -1.141 -1.560 1.00 1.26 N ATOM 384 CA ALA A 39 19.985 -1.438 -1.781 1.00 1.12 C ATOM 385 C ALA A 39 19.151 -1.178 -0.530 1.00 0.93 C ATOM 386 O ALA A 39 18.270 -1.963 -0.182 1.00 1.07 O ATOM 387 CB ALA A 39 19.827 -2.876 -2.246 1.00 1.28 C ATOM 0 H ALA A 39 21.831 -1.695 -0.826 1.00 1.26 H new ATOM 0 HA ALA A 39 19.615 -0.770 -2.559 1.00 1.12 H new ATOM 0 HB1 ALA A 39 18.771 -3.092 -2.410 1.00 1.28 H new ATOM 0 HB2 ALA A 39 20.375 -3.020 -3.177 1.00 1.28 H new ATOM 0 HB3 ALA A 39 20.221 -3.550 -1.485 1.00 1.28 H new ATOM 393 N LYS A 40 19.417 -0.063 0.138 1.00 0.78 N ATOM 394 CA LYS A 40 18.644 0.320 1.313 1.00 0.61 C ATOM 395 C LYS A 40 17.425 1.135 0.884 1.00 0.43 C ATOM 396 O LYS A 40 16.830 1.866 1.671 1.00 0.39 O ATOM 397 CB LYS A 40 19.491 1.101 2.315 1.00 0.71 C ATOM 398 CG LYS A 40 18.993 0.997 3.751 1.00 0.90 C ATOM 399 CD LYS A 40 19.162 -0.407 4.314 1.00 0.86 C ATOM 400 CE LYS A 40 18.678 -0.486 5.756 1.00 1.03 C ATOM 401 NZ LYS A 40 18.889 -1.835 6.346 1.00 1.93 N ATOM 0 H LYS A 40 20.159 0.590 -0.112 1.00 0.78 H new ATOM 0 HA LYS A 40 18.310 -0.589 1.813 1.00 0.61 H new ATOM 0 HB2 LYS A 40 20.518 0.739 2.269 1.00 0.71 H new ATOM 0 HB3 LYS A 40 19.509 2.151 2.021 1.00 0.71 H new ATOM 0 HG2 LYS A 40 19.537 1.706 4.375 1.00 0.90 H new ATOM 0 HG3 LYS A 40 17.941 1.279 3.791 1.00 0.90 H new ATOM 0 HD2 LYS A 40 18.605 -1.116 3.702 1.00 0.86 H new ATOM 0 HD3 LYS A 40 20.211 -0.698 4.264 1.00 0.86 H new ATOM 0 HE2 LYS A 40 19.204 0.257 6.355 1.00 1.03 H new ATOM 0 HE3 LYS A 40 17.618 -0.235 5.796 1.00 1.03 H new ATOM 0 HZ1 LYS A 40 18.545 -1.842 7.327 1.00 1.93 H new ATOM 0 HZ2 LYS A 40 18.366 -2.542 5.791 1.00 1.93 H new ATOM 0 HZ3 LYS A 40 19.903 -2.065 6.333 1.00 1.93 H new ATOM 415 N ARG A 41 17.096 1.045 -0.391 1.00 0.39 N ATOM 416 CA ARG A 41 15.839 1.580 -0.875 1.00 0.33 C ATOM 417 C ARG A 41 14.775 0.516 -0.677 1.00 0.28 C ATOM 418 O ARG A 41 14.982 -0.647 -1.026 1.00 0.36 O ATOM 419 CB ARG A 41 15.920 1.997 -2.345 1.00 0.39 C ATOM 420 CG ARG A 41 16.994 3.039 -2.618 1.00 1.16 C ATOM 421 CD ARG A 41 17.056 3.421 -4.089 1.00 1.48 C ATOM 422 NE ARG A 41 15.841 4.096 -4.547 1.00 2.15 N ATOM 423 CZ ARG A 41 15.721 4.671 -5.746 1.00 2.71 C ATOM 424 NH1 ARG A 41 16.732 4.645 -6.607 1.00 2.69 N ATOM 425 NH2 ARG A 41 14.587 5.273 -6.085 1.00 3.64 N ATOM 0 H ARG A 41 17.678 0.609 -1.106 1.00 0.39 H new ATOM 0 HA ARG A 41 15.591 2.481 -0.314 1.00 0.33 H new ATOM 0 HB2 ARG A 41 16.116 1.115 -2.955 1.00 0.39 H new ATOM 0 HB3 ARG A 41 14.953 2.392 -2.657 1.00 0.39 H new ATOM 0 HG2 ARG A 41 16.796 3.929 -2.020 1.00 1.16 H new ATOM 0 HG3 ARG A 41 17.963 2.652 -2.303 1.00 1.16 H new ATOM 0 HD2 ARG A 41 17.914 4.073 -4.255 1.00 1.48 H new ATOM 0 HD3 ARG A 41 17.216 2.524 -4.687 1.00 1.48 H new ATOM 0 HE ARG A 41 15.041 4.129 -3.915 1.00 2.15 H new ATOM 0 HH11 ARG A 41 17.606 4.184 -6.354 1.00 2.69 H new ATOM 0 HH12 ARG A 41 16.634 5.086 -7.522 1.00 2.69 H new ATOM 0 HH21 ARG A 41 13.806 5.297 -5.429 1.00 3.64 H new ATOM 0 HH22 ARG A 41 14.497 5.712 -7.001 1.00 3.64 H new ATOM 439 N PHE A 42 13.645 0.914 -0.131 1.00 0.23 N ATOM 440 CA PHE A 42 12.642 -0.039 0.304 1.00 0.24 C ATOM 441 C PHE A 42 11.435 0.005 -0.609 1.00 0.19 C ATOM 442 O PHE A 42 11.029 1.070 -1.070 1.00 0.20 O ATOM 443 CB PHE A 42 12.208 0.257 1.743 1.00 0.32 C ATOM 444 CG PHE A 42 13.338 0.635 2.664 1.00 0.33 C ATOM 445 CD1 PHE A 42 14.459 -0.169 2.787 1.00 0.71 C ATOM 446 CD2 PHE A 42 13.273 1.802 3.406 1.00 0.37 C ATOM 447 CE1 PHE A 42 15.492 0.185 3.637 1.00 0.79 C ATOM 448 CE2 PHE A 42 14.302 2.160 4.253 1.00 0.37 C ATOM 449 CZ PHE A 42 15.411 1.352 4.370 1.00 0.46 C ATOM 0 H PHE A 42 13.397 1.891 0.023 1.00 0.23 H new ATOM 0 HA PHE A 42 13.083 -1.035 0.263 1.00 0.24 H new ATOM 0 HB2 PHE A 42 11.478 1.066 1.731 1.00 0.32 H new ATOM 0 HB3 PHE A 42 11.704 -0.621 2.146 1.00 0.32 H new ATOM 0 HD1 PHE A 42 14.528 -1.082 2.214 1.00 0.71 H new ATOM 0 HD2 PHE A 42 12.406 2.440 3.321 1.00 0.37 H new ATOM 0 HE1 PHE A 42 16.360 -0.451 3.727 1.00 0.79 H new ATOM 0 HE2 PHE A 42 14.238 3.074 4.824 1.00 0.37 H new ATOM 0 HZ PHE A 42 16.216 1.631 5.034 1.00 0.46 H new ATOM 459 N THR A 43 10.883 -1.161 -0.878 1.00 0.17 N ATOM 460 CA THR A 43 9.725 -1.286 -1.739 1.00 0.17 C ATOM 461 C THR A 43 8.672 -2.131 -1.040 1.00 0.17 C ATOM 462 O THR A 43 8.950 -3.253 -0.614 1.00 0.24 O ATOM 463 CB THR A 43 10.117 -1.931 -3.082 1.00 0.20 C ATOM 464 OG1 THR A 43 11.215 -1.212 -3.653 1.00 0.26 O ATOM 465 CG2 THR A 43 8.950 -1.929 -4.053 1.00 0.25 C ATOM 0 H THR A 43 11.224 -2.047 -0.506 1.00 0.17 H new ATOM 0 HA THR A 43 9.321 -0.294 -1.943 1.00 0.17 H new ATOM 0 HB THR A 43 10.404 -2.966 -2.895 1.00 0.20 H new ATOM 0 HG1 THR A 43 11.466 -1.623 -4.507 1.00 0.26 H new ATOM 0 HG21 THR A 43 9.257 -2.390 -4.992 1.00 0.25 H new ATOM 0 HG22 THR A 43 8.120 -2.492 -3.626 1.00 0.25 H new ATOM 0 HG23 THR A 43 8.634 -0.903 -4.240 1.00 0.25 H new ATOM 473 N PHE A 44 7.473 -1.598 -0.901 1.00 0.14 N ATOM 474 CA PHE A 44 6.433 -2.258 -0.140 1.00 0.12 C ATOM 475 C PHE A 44 5.125 -2.249 -0.939 1.00 0.13 C ATOM 476 O PHE A 44 4.948 -1.412 -1.816 1.00 0.16 O ATOM 477 CB PHE A 44 6.283 -1.535 1.213 1.00 0.14 C ATOM 478 CG PHE A 44 4.872 -1.309 1.633 1.00 0.13 C ATOM 479 CD1 PHE A 44 4.154 -2.328 2.219 1.00 0.14 C ATOM 480 CD2 PHE A 44 4.276 -0.079 1.473 1.00 0.15 C ATOM 481 CE1 PHE A 44 2.863 -2.120 2.636 1.00 0.16 C ATOM 482 CE2 PHE A 44 2.989 0.136 1.891 1.00 0.17 C ATOM 483 CZ PHE A 44 2.242 -0.900 2.347 1.00 0.15 C ATOM 0 H PHE A 44 7.196 -0.705 -1.308 1.00 0.14 H new ATOM 0 HA PHE A 44 6.693 -3.299 0.049 1.00 0.12 H new ATOM 0 HB2 PHE A 44 6.790 -2.118 1.982 1.00 0.14 H new ATOM 0 HB3 PHE A 44 6.792 -0.573 1.156 1.00 0.14 H new ATOM 0 HD1 PHE A 44 4.610 -3.298 2.351 1.00 0.14 H new ATOM 0 HD2 PHE A 44 4.829 0.726 1.013 1.00 0.15 H new ATOM 0 HE1 PHE A 44 2.333 -2.888 3.180 1.00 0.16 H new ATOM 0 HE2 PHE A 44 2.569 1.131 1.857 1.00 0.17 H new ATOM 0 HZ PHE A 44 1.177 -0.784 2.486 1.00 0.15 H new ATOM 493 N GLY A 45 4.222 -3.180 -0.641 1.00 0.13 N ATOM 494 CA GLY A 45 2.942 -3.225 -1.327 1.00 0.17 C ATOM 495 C GLY A 45 1.779 -3.316 -0.356 1.00 0.15 C ATOM 496 O GLY A 45 1.855 -4.040 0.637 1.00 0.15 O ATOM 0 H GLY A 45 4.354 -3.905 0.064 1.00 0.13 H new ATOM 0 HA2 GLY A 45 2.830 -2.334 -1.944 1.00 0.17 H new ATOM 0 HA3 GLY A 45 2.921 -4.083 -1.999 1.00 0.17 H new ATOM 500 N VAL A 46 0.680 -2.634 -0.664 1.00 0.15 N ATOM 501 CA VAL A 46 -0.448 -2.552 0.264 1.00 0.15 C ATOM 502 C VAL A 46 -1.584 -3.437 -0.210 1.00 0.14 C ATOM 503 O VAL A 46 -1.689 -3.741 -1.400 1.00 0.19 O ATOM 504 CB VAL A 46 -1.022 -1.124 0.383 1.00 0.23 C ATOM 505 CG1 VAL A 46 -1.647 -0.913 1.751 1.00 0.80 C ATOM 506 CG2 VAL A 46 0.022 -0.065 0.092 1.00 0.76 C ATOM 0 H VAL A 46 0.545 -2.133 -1.542 1.00 0.15 H new ATOM 0 HA VAL A 46 -0.059 -2.869 1.231 1.00 0.15 H new ATOM 0 HB VAL A 46 -1.800 -1.019 -0.374 1.00 0.23 H new ATOM 0 HG11 VAL A 46 -2.046 0.099 1.816 1.00 0.80 H new ATOM 0 HG12 VAL A 46 -2.454 -1.631 1.897 1.00 0.80 H new ATOM 0 HG13 VAL A 46 -0.890 -1.055 2.523 1.00 0.80 H new ATOM 0 HG21 VAL A 46 -0.426 0.924 0.188 1.00 0.76 H new ATOM 0 HG22 VAL A 46 0.845 -0.160 0.801 1.00 0.76 H new ATOM 0 HG23 VAL A 46 0.400 -0.196 -0.922 1.00 0.76 H new ATOM 516 N ARG A 47 -2.437 -3.845 0.717 1.00 0.15 N ATOM 517 CA ARG A 47 -3.579 -4.669 0.400 1.00 0.18 C ATOM 518 C ARG A 47 -4.775 -4.131 1.175 1.00 0.15 C ATOM 519 O ARG A 47 -4.625 -3.713 2.323 1.00 0.19 O ATOM 520 CB ARG A 47 -3.317 -6.108 0.841 1.00 0.33 C ATOM 521 CG ARG A 47 -3.723 -7.177 -0.153 1.00 0.66 C ATOM 522 CD ARG A 47 -2.766 -7.243 -1.327 1.00 1.02 C ATOM 523 NE ARG A 47 -3.092 -8.332 -2.249 1.00 1.43 N ATOM 524 CZ ARG A 47 -2.233 -9.280 -2.639 1.00 1.85 C ATOM 525 NH1 ARG A 47 -0.996 -9.316 -2.157 1.00 1.99 N ATOM 526 NH2 ARG A 47 -2.619 -10.201 -3.513 1.00 2.62 N ATOM 0 H ARG A 47 -2.352 -3.612 1.706 1.00 0.15 H new ATOM 0 HA ARG A 47 -3.766 -4.650 -0.674 1.00 0.18 H new ATOM 0 HB2 ARG A 47 -2.253 -6.217 1.052 1.00 0.33 H new ATOM 0 HB3 ARG A 47 -3.847 -6.286 1.777 1.00 0.33 H new ATOM 0 HG2 ARG A 47 -3.754 -8.145 0.346 1.00 0.66 H new ATOM 0 HG3 ARG A 47 -4.730 -6.973 -0.516 1.00 0.66 H new ATOM 0 HD2 ARG A 47 -2.789 -6.295 -1.865 1.00 1.02 H new ATOM 0 HD3 ARG A 47 -1.749 -7.375 -0.957 1.00 1.02 H new ATOM 0 HE ARG A 47 -4.041 -8.371 -2.620 1.00 1.43 H new ATOM 0 HH11 ARG A 47 -0.691 -8.615 -1.481 1.00 1.99 H new ATOM 0 HH12 ARG A 47 -0.351 -10.044 -2.463 1.00 1.99 H new ATOM 0 HH21 ARG A 47 -3.568 -10.185 -3.885 1.00 2.62 H new ATOM 0 HH22 ARG A 47 -1.966 -10.925 -3.812 1.00 2.62 H new ATOM 540 N VAL A 48 -5.942 -4.143 0.564 1.00 0.13 N ATOM 541 CA VAL A 48 -7.159 -3.700 1.238 1.00 0.13 C ATOM 542 C VAL A 48 -8.289 -4.708 1.026 1.00 0.12 C ATOM 543 O VAL A 48 -8.326 -5.388 0.005 1.00 0.13 O ATOM 544 CB VAL A 48 -7.583 -2.301 0.740 1.00 0.15 C ATOM 545 CG1 VAL A 48 -8.993 -1.970 1.165 1.00 0.24 C ATOM 546 CG2 VAL A 48 -6.630 -1.242 1.266 1.00 0.22 C ATOM 0 H VAL A 48 -6.080 -4.453 -0.398 1.00 0.13 H new ATOM 0 HA VAL A 48 -6.951 -3.634 2.306 1.00 0.13 H new ATOM 0 HB VAL A 48 -7.546 -2.313 -0.349 1.00 0.15 H new ATOM 0 HG11 VAL A 48 -9.260 -0.979 0.799 1.00 0.24 H new ATOM 0 HG12 VAL A 48 -9.680 -2.708 0.751 1.00 0.24 H new ATOM 0 HG13 VAL A 48 -9.058 -1.984 2.253 1.00 0.24 H new ATOM 0 HG21 VAL A 48 -6.942 -0.261 0.907 1.00 0.22 H new ATOM 0 HG22 VAL A 48 -6.643 -1.250 2.356 1.00 0.22 H new ATOM 0 HG23 VAL A 48 -5.621 -1.454 0.913 1.00 0.22 H new ATOM 556 N ASN A 49 -9.202 -4.813 1.991 1.00 0.13 N ATOM 557 CA ASN A 49 -10.279 -5.793 1.909 1.00 0.15 C ATOM 558 C ASN A 49 -11.576 -5.139 1.432 1.00 0.16 C ATOM 559 O ASN A 49 -12.397 -4.678 2.226 1.00 0.18 O ATOM 560 CB ASN A 49 -10.490 -6.492 3.254 1.00 0.20 C ATOM 561 CG ASN A 49 -11.348 -7.739 3.125 1.00 0.66 C ATOM 562 OD1 ASN A 49 -10.843 -8.823 2.838 1.00 1.59 O ATOM 563 ND2 ASN A 49 -12.646 -7.600 3.344 1.00 1.21 N ATOM 0 H ASN A 49 -9.216 -4.235 2.832 1.00 0.13 H new ATOM 0 HA ASN A 49 -9.988 -6.547 1.178 1.00 0.15 H new ATOM 0 HB2 ASN A 49 -9.522 -6.761 3.677 1.00 0.20 H new ATOM 0 HB3 ASN A 49 -10.961 -5.799 3.951 1.00 0.20 H new ATOM 0 HD21 ASN A 49 -13.264 -8.409 3.277 1.00 1.21 H new ATOM 0 HD22 ASN A 49 -13.028 -6.684 3.580 1.00 1.21 H new ATOM 570 N THR A 50 -11.722 -5.112 0.123 1.00 0.17 N ATOM 571 CA THR A 50 -12.923 -4.567 -0.502 1.00 0.21 C ATOM 572 C THR A 50 -14.107 -5.473 -0.209 1.00 0.25 C ATOM 573 O THR A 50 -14.149 -6.616 -0.636 1.00 0.33 O ATOM 574 CB THR A 50 -12.773 -4.357 -2.022 1.00 0.27 C ATOM 575 OG1 THR A 50 -12.347 -5.569 -2.658 1.00 0.31 O ATOM 576 CG2 THR A 50 -11.782 -3.245 -2.320 1.00 0.29 C ATOM 0 H THR A 50 -11.025 -5.461 -0.535 1.00 0.17 H new ATOM 0 HA THR A 50 -13.090 -3.580 -0.070 1.00 0.21 H new ATOM 0 HB THR A 50 -13.748 -4.072 -2.418 1.00 0.27 H new ATOM 0 HG1 THR A 50 -11.501 -5.866 -2.262 1.00 0.31 H new ATOM 0 HG21 THR A 50 -11.693 -3.116 -3.399 1.00 0.29 H new ATOM 0 HG22 THR A 50 -12.132 -2.316 -1.871 1.00 0.29 H new ATOM 0 HG23 THR A 50 -10.808 -3.504 -1.905 1.00 0.29 H new ATOM 584 N SER A 51 -15.043 -4.948 0.563 1.00 0.25 N ATOM 585 CA SER A 51 -16.219 -5.690 1.012 1.00 0.30 C ATOM 586 C SER A 51 -16.945 -6.417 -0.123 1.00 0.33 C ATOM 587 O SER A 51 -17.622 -7.415 0.111 1.00 0.42 O ATOM 588 CB SER A 51 -17.177 -4.721 1.692 1.00 0.35 C ATOM 589 OG SER A 51 -16.658 -4.278 2.931 1.00 1.32 O ATOM 0 H SER A 51 -15.012 -3.986 0.901 1.00 0.25 H new ATOM 0 HA SER A 51 -15.876 -6.459 1.704 1.00 0.30 H new ATOM 0 HB2 SER A 51 -17.355 -3.865 1.042 1.00 0.35 H new ATOM 0 HB3 SER A 51 -18.140 -5.207 1.850 1.00 0.35 H new ATOM 0 HG SER A 51 -16.161 -3.444 2.798 1.00 1.32 H new ATOM 595 N ASP A 52 -16.811 -5.915 -1.340 1.00 0.33 N ATOM 596 CA ASP A 52 -17.514 -6.489 -2.478 1.00 0.41 C ATOM 597 C ASP A 52 -16.674 -7.525 -3.223 1.00 0.31 C ATOM 598 O ASP A 52 -17.216 -8.312 -4.001 1.00 0.37 O ATOM 599 CB ASP A 52 -17.917 -5.385 -3.449 1.00 0.64 C ATOM 600 CG ASP A 52 -16.715 -4.720 -4.090 1.00 0.82 C ATOM 601 OD1 ASP A 52 -16.074 -3.872 -3.435 1.00 0.85 O ATOM 602 OD2 ASP A 52 -16.419 -5.037 -5.263 1.00 1.30 O ATOM 0 H ASP A 52 -16.223 -5.113 -1.566 1.00 0.33 H new ATOM 0 HA ASP A 52 -18.396 -6.994 -2.085 1.00 0.41 H new ATOM 0 HB2 ASP A 52 -18.557 -5.803 -4.226 1.00 0.64 H new ATOM 0 HB3 ASP A 52 -18.506 -4.635 -2.920 1.00 0.64 H new ATOM 607 N ARG A 53 -15.364 -7.540 -3.003 1.00 0.28 N ATOM 608 CA ARG A 53 -14.483 -8.392 -3.801 1.00 0.28 C ATOM 609 C ARG A 53 -13.476 -9.129 -2.920 1.00 0.24 C ATOM 610 O ARG A 53 -13.268 -10.335 -3.065 1.00 0.29 O ATOM 611 CB ARG A 53 -13.737 -7.538 -4.825 1.00 0.42 C ATOM 612 CG ARG A 53 -13.238 -8.306 -6.029 1.00 1.14 C ATOM 613 CD ARG A 53 -14.242 -8.208 -7.159 1.00 1.45 C ATOM 614 NE ARG A 53 -14.406 -6.825 -7.611 1.00 2.15 N ATOM 615 CZ ARG A 53 -15.156 -6.454 -8.647 1.00 2.81 C ATOM 616 NH1 ARG A 53 -15.796 -7.363 -9.371 1.00 3.05 N ATOM 617 NH2 ARG A 53 -15.265 -5.169 -8.956 1.00 3.68 N ATOM 0 H ARG A 53 -14.892 -6.982 -2.291 1.00 0.28 H new ATOM 0 HA ARG A 53 -15.097 -9.135 -4.310 1.00 0.28 H new ATOM 0 HB2 ARG A 53 -14.397 -6.740 -5.165 1.00 0.42 H new ATOM 0 HB3 ARG A 53 -12.888 -7.062 -4.335 1.00 0.42 H new ATOM 0 HG2 ARG A 53 -12.276 -7.908 -6.351 1.00 1.14 H new ATOM 0 HG3 ARG A 53 -13.078 -9.351 -5.763 1.00 1.14 H new ATOM 0 HD2 ARG A 53 -13.914 -8.828 -7.993 1.00 1.45 H new ATOM 0 HD3 ARG A 53 -15.204 -8.600 -6.828 1.00 1.45 H new ATOM 0 HE ARG A 53 -13.912 -6.096 -7.097 1.00 2.15 H new ATOM 0 HH11 ARG A 53 -15.715 -8.352 -9.135 1.00 3.05 H new ATOM 0 HH12 ARG A 53 -16.369 -7.073 -10.163 1.00 3.05 H new ATOM 0 HH21 ARG A 53 -14.775 -4.468 -8.401 1.00 3.68 H new ATOM 0 HH22 ARG A 53 -15.839 -4.882 -9.749 1.00 3.68 H new ATOM 631 N GLY A 54 -12.856 -8.391 -2.012 1.00 0.18 N ATOM 632 CA GLY A 54 -11.888 -8.963 -1.105 1.00 0.19 C ATOM 633 C GLY A 54 -10.552 -8.251 -1.151 1.00 0.17 C ATOM 634 O GLY A 54 -10.481 -7.073 -1.509 1.00 0.17 O ATOM 0 H GLY A 54 -13.011 -7.390 -1.888 1.00 0.18 H new ATOM 0 HA2 GLY A 54 -12.281 -8.924 -0.089 1.00 0.19 H new ATOM 0 HA3 GLY A 54 -11.743 -10.015 -1.351 1.00 0.19 H new ATOM 638 N TRP A 55 -9.508 -8.960 -0.751 1.00 0.18 N ATOM 639 CA TRP A 55 -8.149 -8.439 -0.799 1.00 0.18 C ATOM 640 C TRP A 55 -7.805 -7.913 -2.191 1.00 0.19 C ATOM 641 O TRP A 55 -7.869 -8.642 -3.181 1.00 0.24 O ATOM 642 CB TRP A 55 -7.148 -9.514 -0.372 1.00 0.24 C ATOM 643 CG TRP A 55 -6.985 -9.622 1.116 1.00 0.26 C ATOM 644 CD1 TRP A 55 -7.167 -10.725 1.894 1.00 0.35 C ATOM 645 CD2 TRP A 55 -6.604 -8.570 2.001 1.00 0.24 C ATOM 646 NE1 TRP A 55 -6.908 -10.422 3.211 1.00 0.39 N ATOM 647 CE2 TRP A 55 -6.564 -9.100 3.301 1.00 0.32 C ATOM 648 CE3 TRP A 55 -6.291 -7.229 1.815 1.00 0.18 C ATOM 649 CZ2 TRP A 55 -6.217 -8.326 4.408 1.00 0.34 C ATOM 650 CZ3 TRP A 55 -5.950 -6.466 2.908 1.00 0.19 C ATOM 651 CH2 TRP A 55 -5.913 -7.009 4.187 1.00 0.27 C ATOM 0 H TRP A 55 -9.577 -9.910 -0.385 1.00 0.18 H new ATOM 0 HA TRP A 55 -8.087 -7.604 -0.101 1.00 0.18 H new ATOM 0 HB2 TRP A 55 -7.472 -10.478 -0.765 1.00 0.24 H new ATOM 0 HB3 TRP A 55 -6.179 -9.296 -0.821 1.00 0.24 H new ATOM 0 HD1 TRP A 55 -7.470 -11.696 1.530 1.00 0.35 H new ATOM 0 HE1 TRP A 55 -6.963 -11.075 3.992 1.00 0.39 H new ATOM 0 HE3 TRP A 55 -6.315 -6.792 0.828 1.00 0.18 H new ATOM 0 HZ2 TRP A 55 -6.189 -8.749 5.401 1.00 0.34 H new ATOM 0 HZ3 TRP A 55 -5.706 -5.423 2.769 1.00 0.19 H new ATOM 0 HH2 TRP A 55 -5.639 -6.381 5.022 1.00 0.27 H new ATOM 662 N THR A 56 -7.445 -6.639 -2.246 1.00 0.18 N ATOM 663 CA THR A 56 -7.178 -5.957 -3.505 1.00 0.22 C ATOM 664 C THR A 56 -5.857 -6.394 -4.118 1.00 0.26 C ATOM 665 O THR A 56 -5.127 -7.198 -3.539 1.00 0.36 O ATOM 666 CB THR A 56 -7.139 -4.433 -3.301 1.00 0.22 C ATOM 667 OG1 THR A 56 -6.191 -4.099 -2.273 1.00 0.22 O ATOM 668 CG2 THR A 56 -8.508 -3.899 -2.924 1.00 0.24 C ATOM 0 H THR A 56 -7.330 -6.050 -1.422 1.00 0.18 H new ATOM 0 HA THR A 56 -7.989 -6.225 -4.182 1.00 0.22 H new ATOM 0 HB THR A 56 -6.835 -3.973 -4.241 1.00 0.22 H new ATOM 0 HG1 THR A 56 -6.171 -3.127 -2.150 1.00 0.22 H new ATOM 0 HG21 THR A 56 -8.452 -2.819 -2.786 1.00 0.24 H new ATOM 0 HG22 THR A 56 -9.219 -4.127 -3.718 1.00 0.24 H new ATOM 0 HG23 THR A 56 -8.838 -4.367 -1.997 1.00 0.24 H new ATOM 676 N ASP A 57 -5.560 -5.862 -5.293 1.00 0.30 N ATOM 677 CA ASP A 57 -4.260 -6.063 -5.908 1.00 0.34 C ATOM 678 C ASP A 57 -3.206 -5.365 -5.076 1.00 0.23 C ATOM 679 O ASP A 57 -3.390 -4.215 -4.664 1.00 0.35 O ATOM 680 CB ASP A 57 -4.220 -5.517 -7.336 1.00 0.49 C ATOM 681 CG ASP A 57 -5.057 -6.323 -8.306 1.00 0.93 C ATOM 682 OD1 ASP A 57 -6.263 -6.024 -8.444 1.00 0.98 O ATOM 683 OD2 ASP A 57 -4.520 -7.263 -8.927 1.00 1.84 O ATOM 0 H ASP A 57 -6.202 -5.288 -5.839 1.00 0.30 H new ATOM 0 HA ASP A 57 -4.067 -7.135 -5.952 1.00 0.34 H new ATOM 0 HB2 ASP A 57 -4.571 -4.485 -7.334 1.00 0.49 H new ATOM 0 HB3 ASP A 57 -3.187 -5.501 -7.683 1.00 0.49 H new ATOM 688 N GLU A 58 -2.125 -6.068 -4.810 1.00 0.27 N ATOM 689 CA GLU A 58 -1.055 -5.528 -3.998 1.00 0.27 C ATOM 690 C GLU A 58 -0.404 -4.359 -4.701 1.00 0.23 C ATOM 691 O GLU A 58 0.271 -4.520 -5.722 1.00 0.28 O ATOM 692 CB GLU A 58 -0.023 -6.593 -3.685 1.00 0.42 C ATOM 693 CG GLU A 58 0.985 -6.184 -2.628 1.00 0.44 C ATOM 694 CD GLU A 58 1.717 -7.374 -2.051 1.00 0.67 C ATOM 695 OE1 GLU A 58 2.726 -7.796 -2.651 1.00 0.83 O ATOM 696 OE2 GLU A 58 1.302 -7.880 -0.989 1.00 1.00 O ATOM 0 H GLU A 58 -1.964 -7.018 -5.146 1.00 0.27 H new ATOM 0 HA GLU A 58 -1.483 -5.181 -3.057 1.00 0.27 H new ATOM 0 HB2 GLU A 58 -0.536 -7.495 -3.353 1.00 0.42 H new ATOM 0 HB3 GLU A 58 0.510 -6.848 -4.601 1.00 0.42 H new ATOM 0 HG2 GLU A 58 1.706 -5.492 -3.063 1.00 0.44 H new ATOM 0 HG3 GLU A 58 0.474 -5.650 -1.827 1.00 0.44 H new ATOM 703 N CYS A 59 -0.625 -3.196 -4.142 1.00 0.19 N ATOM 704 CA CYS A 59 -0.123 -1.962 -4.711 1.00 0.20 C ATOM 705 C CYS A 59 1.304 -1.724 -4.252 1.00 0.17 C ATOM 706 O CYS A 59 1.541 -1.238 -3.146 1.00 0.17 O ATOM 707 CB CYS A 59 -1.022 -0.793 -4.309 1.00 0.27 C ATOM 708 SG CYS A 59 -2.756 -1.014 -4.776 1.00 0.36 S ATOM 0 H CYS A 59 -1.157 -3.073 -3.280 1.00 0.19 H new ATOM 0 HA CYS A 59 -0.129 -2.041 -5.798 1.00 0.20 H new ATOM 0 HB2 CYS A 59 -0.961 -0.654 -3.230 1.00 0.27 H new ATOM 0 HB3 CYS A 59 -0.644 0.120 -4.770 1.00 0.27 H new ATOM 0 HG CYS A 59 -3.055 -2.279 -4.748 1.00 0.36 H new ATOM 714 N ILE A 60 2.242 -2.096 -5.102 1.00 0.18 N ATOM 715 CA ILE A 60 3.654 -1.942 -4.821 1.00 0.16 C ATOM 716 C ILE A 60 4.083 -0.492 -5.009 1.00 0.16 C ATOM 717 O ILE A 60 3.888 0.089 -6.077 1.00 0.18 O ATOM 718 CB ILE A 60 4.482 -2.848 -5.756 1.00 0.21 C ATOM 719 CG1 ILE A 60 4.147 -4.321 -5.520 1.00 0.44 C ATOM 720 CG2 ILE A 60 5.967 -2.602 -5.575 1.00 0.27 C ATOM 721 CD1 ILE A 60 4.602 -4.832 -4.177 1.00 0.74 C ATOM 0 H ILE A 60 2.044 -2.515 -6.010 1.00 0.18 H new ATOM 0 HA ILE A 60 3.830 -2.231 -3.785 1.00 0.16 H new ATOM 0 HB ILE A 60 4.220 -2.598 -6.784 1.00 0.21 H new ATOM 0 HG12 ILE A 60 3.069 -4.459 -5.607 1.00 0.44 H new ATOM 0 HG13 ILE A 60 4.609 -4.921 -6.304 1.00 0.44 H new ATOM 0 HG21 ILE A 60 6.528 -3.253 -6.245 1.00 0.27 H new ATOM 0 HG22 ILE A 60 6.194 -1.561 -5.806 1.00 0.27 H new ATOM 0 HG23 ILE A 60 6.248 -2.815 -4.544 1.00 0.27 H new ATOM 0 HD11 ILE A 60 4.332 -5.883 -4.077 1.00 0.74 H new ATOM 0 HD12 ILE A 60 5.684 -4.726 -4.095 1.00 0.74 H new ATOM 0 HD13 ILE A 60 4.120 -4.257 -3.386 1.00 0.74 H new ATOM 733 N GLY A 61 4.662 0.079 -3.967 1.00 0.16 N ATOM 734 CA GLY A 61 5.118 1.448 -4.018 1.00 0.20 C ATOM 735 C GLY A 61 6.500 1.579 -4.612 1.00 0.21 C ATOM 736 O GLY A 61 7.053 0.618 -5.148 1.00 0.23 O ATOM 0 H GLY A 61 4.826 -0.389 -3.076 1.00 0.16 H new ATOM 0 HA2 GLY A 61 4.416 2.039 -4.607 1.00 0.20 H new ATOM 0 HA3 GLY A 61 5.119 1.864 -3.011 1.00 0.20 H new ATOM 740 N GLU A 62 7.058 2.770 -4.507 1.00 0.27 N ATOM 741 CA GLU A 62 8.348 3.077 -5.105 1.00 0.31 C ATOM 742 C GLU A 62 9.490 2.643 -4.193 1.00 0.25 C ATOM 743 O GLU A 62 9.327 2.572 -2.976 1.00 0.29 O ATOM 744 CB GLU A 62 8.443 4.580 -5.370 1.00 0.47 C ATOM 745 CG GLU A 62 7.316 5.118 -6.234 1.00 0.79 C ATOM 746 CD GLU A 62 7.453 6.600 -6.502 1.00 1.07 C ATOM 747 OE1 GLU A 62 8.222 6.980 -7.412 1.00 1.37 O ATOM 748 OE2 GLU A 62 6.785 7.395 -5.807 1.00 1.32 O ATOM 0 H GLU A 62 6.633 3.551 -4.007 1.00 0.27 H new ATOM 0 HA GLU A 62 8.433 2.530 -6.044 1.00 0.31 H new ATOM 0 HB2 GLU A 62 8.443 5.109 -4.417 1.00 0.47 H new ATOM 0 HB3 GLU A 62 9.395 4.795 -5.854 1.00 0.47 H new ATOM 0 HG2 GLU A 62 7.300 4.580 -7.182 1.00 0.79 H new ATOM 0 HG3 GLU A 62 6.362 4.927 -5.743 1.00 0.79 H new ATOM 755 N PRO A 63 10.648 2.306 -4.783 1.00 0.24 N ATOM 756 CA PRO A 63 11.881 2.073 -4.031 1.00 0.24 C ATOM 757 C PRO A 63 12.338 3.345 -3.325 1.00 0.21 C ATOM 758 O PRO A 63 12.977 4.209 -3.930 1.00 0.24 O ATOM 759 CB PRO A 63 12.901 1.664 -5.102 1.00 0.32 C ATOM 760 CG PRO A 63 12.092 1.282 -6.294 1.00 0.51 C ATOM 761 CD PRO A 63 10.834 2.097 -6.226 1.00 0.30 C ATOM 0 HA PRO A 63 11.755 1.319 -3.254 1.00 0.24 H new ATOM 0 HB2 PRO A 63 13.578 2.486 -5.334 1.00 0.32 H new ATOM 0 HB3 PRO A 63 13.516 0.831 -4.761 1.00 0.32 H new ATOM 0 HG2 PRO A 63 12.638 1.485 -7.216 1.00 0.51 H new ATOM 0 HG3 PRO A 63 11.866 0.216 -6.285 1.00 0.51 H new ATOM 0 HD2 PRO A 63 10.937 3.042 -6.760 1.00 0.30 H new ATOM 0 HD3 PRO A 63 9.989 1.571 -6.669 1.00 0.30 H new ATOM 769 N MET A 64 12.036 3.449 -2.043 1.00 0.19 N ATOM 770 CA MET A 64 12.230 4.690 -1.309 1.00 0.20 C ATOM 771 C MET A 64 13.310 4.522 -0.252 1.00 0.21 C ATOM 772 O MET A 64 13.361 3.502 0.427 1.00 0.26 O ATOM 773 CB MET A 64 10.921 5.118 -0.651 1.00 0.24 C ATOM 774 CG MET A 64 9.777 5.260 -1.637 1.00 0.32 C ATOM 775 SD MET A 64 10.098 6.486 -2.918 1.00 0.62 S ATOM 776 CE MET A 64 9.854 8.000 -2.001 1.00 0.67 C ATOM 0 H MET A 64 11.653 2.686 -1.485 1.00 0.19 H new ATOM 0 HA MET A 64 12.547 5.461 -2.011 1.00 0.20 H new ATOM 0 HB2 MET A 64 10.648 4.387 0.110 1.00 0.24 H new ATOM 0 HB3 MET A 64 11.072 6.069 -0.140 1.00 0.24 H new ATOM 0 HG2 MET A 64 9.587 4.294 -2.106 1.00 0.32 H new ATOM 0 HG3 MET A 64 8.871 5.536 -1.097 1.00 0.32 H new ATOM 0 HE1 MET A 64 10.086 8.853 -2.639 1.00 0.67 H new ATOM 0 HE2 MET A 64 8.816 8.064 -1.673 1.00 0.67 H new ATOM 0 HE3 MET A 64 10.510 8.008 -1.131 1.00 0.67 H new ATOM 786 N PRO A 65 14.183 5.524 -0.093 1.00 0.23 N ATOM 787 CA PRO A 65 15.300 5.459 0.859 1.00 0.26 C ATOM 788 C PRO A 65 14.867 5.629 2.318 1.00 0.25 C ATOM 789 O PRO A 65 15.708 5.737 3.213 1.00 0.27 O ATOM 790 CB PRO A 65 16.191 6.624 0.427 1.00 0.31 C ATOM 791 CG PRO A 65 15.253 7.607 -0.185 1.00 0.32 C ATOM 792 CD PRO A 65 14.167 6.796 -0.840 1.00 0.29 C ATOM 0 HA PRO A 65 15.789 4.485 0.835 1.00 0.26 H new ATOM 0 HB2 PRO A 65 16.719 7.056 1.277 1.00 0.31 H new ATOM 0 HB3 PRO A 65 16.948 6.301 -0.287 1.00 0.31 H new ATOM 0 HG2 PRO A 65 14.839 8.274 0.571 1.00 0.32 H new ATOM 0 HG3 PRO A 65 15.766 8.233 -0.915 1.00 0.32 H new ATOM 0 HD2 PRO A 65 13.199 7.291 -0.768 1.00 0.29 H new ATOM 0 HD3 PRO A 65 14.367 6.641 -1.900 1.00 0.29 H new ATOM 800 N SER A 66 13.562 5.660 2.567 1.00 0.23 N ATOM 801 CA SER A 66 13.040 5.781 3.915 1.00 0.24 C ATOM 802 C SER A 66 11.753 4.966 4.028 1.00 0.22 C ATOM 803 O SER A 66 10.908 4.999 3.129 1.00 0.20 O ATOM 804 CB SER A 66 12.773 7.257 4.235 1.00 0.29 C ATOM 805 OG SER A 66 12.193 7.420 5.518 1.00 1.30 O ATOM 0 H SER A 66 12.845 5.602 1.844 1.00 0.23 H new ATOM 0 HA SER A 66 13.767 5.398 4.631 1.00 0.24 H new ATOM 0 HB2 SER A 66 13.708 7.815 4.185 1.00 0.29 H new ATOM 0 HB3 SER A 66 12.110 7.679 3.480 1.00 0.29 H new ATOM 0 HG SER A 66 12.038 8.373 5.689 1.00 1.30 H new ATOM 811 N VAL A 67 11.621 4.237 5.136 1.00 0.25 N ATOM 812 CA VAL A 67 10.494 3.321 5.344 1.00 0.26 C ATOM 813 C VAL A 67 9.160 4.058 5.341 1.00 0.25 C ATOM 814 O VAL A 67 8.126 3.486 4.997 1.00 0.29 O ATOM 815 CB VAL A 67 10.623 2.537 6.670 1.00 0.37 C ATOM 816 CG1 VAL A 67 11.840 1.627 6.648 1.00 1.14 C ATOM 817 CG2 VAL A 67 10.687 3.487 7.857 1.00 1.08 C ATOM 0 H VAL A 67 12.285 4.262 5.910 1.00 0.25 H new ATOM 0 HA VAL A 67 10.522 2.619 4.510 1.00 0.26 H new ATOM 0 HB VAL A 67 9.735 1.914 6.778 1.00 0.37 H new ATOM 0 HG11 VAL A 67 11.908 1.087 7.592 1.00 1.14 H new ATOM 0 HG12 VAL A 67 11.747 0.914 5.828 1.00 1.14 H new ATOM 0 HG13 VAL A 67 12.740 2.226 6.507 1.00 1.14 H new ATOM 0 HG21 VAL A 67 10.778 2.912 8.779 1.00 1.08 H new ATOM 0 HG22 VAL A 67 11.551 4.143 7.752 1.00 1.08 H new ATOM 0 HG23 VAL A 67 9.778 4.088 7.892 1.00 1.08 H new ATOM 827 N LYS A 68 9.192 5.324 5.733 1.00 0.29 N ATOM 828 CA LYS A 68 7.991 6.143 5.757 1.00 0.32 C ATOM 829 C LYS A 68 7.500 6.408 4.344 1.00 0.30 C ATOM 830 O LYS A 68 6.309 6.298 4.056 1.00 0.33 O ATOM 831 CB LYS A 68 8.261 7.467 6.471 1.00 0.41 C ATOM 832 CG LYS A 68 8.542 7.316 7.955 1.00 1.12 C ATOM 833 CD LYS A 68 8.789 8.665 8.608 1.00 1.56 C ATOM 834 CE LYS A 68 8.824 8.555 10.123 1.00 2.37 C ATOM 835 NZ LYS A 68 7.524 8.092 10.673 1.00 2.82 N ATOM 0 H LYS A 68 10.038 5.805 6.039 1.00 0.29 H new ATOM 0 HA LYS A 68 7.219 5.600 6.302 1.00 0.32 H new ATOM 0 HB2 LYS A 68 9.112 7.958 5.998 1.00 0.41 H new ATOM 0 HB3 LYS A 68 7.400 8.123 6.338 1.00 0.41 H new ATOM 0 HG2 LYS A 68 7.699 6.824 8.439 1.00 1.12 H new ATOM 0 HG3 LYS A 68 9.411 6.675 8.100 1.00 1.12 H new ATOM 0 HD2 LYS A 68 9.733 9.075 8.251 1.00 1.56 H new ATOM 0 HD3 LYS A 68 8.006 9.362 8.311 1.00 1.56 H new ATOM 0 HE2 LYS A 68 9.611 7.862 10.419 1.00 2.37 H new ATOM 0 HE3 LYS A 68 9.075 9.525 10.552 1.00 2.37 H new ATOM 0 HZ1 LYS A 68 7.456 8.360 11.676 1.00 2.82 H new ATOM 0 HZ2 LYS A 68 6.746 8.534 10.143 1.00 2.82 H new ATOM 0 HZ3 LYS A 68 7.459 7.058 10.586 1.00 2.82 H new ATOM 849 N LYS A 69 8.435 6.719 3.448 1.00 0.29 N ATOM 850 CA LYS A 69 8.095 7.075 2.082 1.00 0.32 C ATOM 851 C LYS A 69 7.685 5.827 1.312 1.00 0.24 C ATOM 852 O LYS A 69 6.928 5.903 0.342 1.00 0.24 O ATOM 853 CB LYS A 69 9.289 7.748 1.396 1.00 0.47 C ATOM 854 CG LYS A 69 9.903 8.870 2.215 1.00 0.57 C ATOM 855 CD LYS A 69 11.079 9.530 1.508 1.00 0.45 C ATOM 856 CE LYS A 69 10.623 10.478 0.407 1.00 0.90 C ATOM 857 NZ LYS A 69 11.765 11.216 -0.197 1.00 1.36 N ATOM 0 H LYS A 69 9.435 6.730 3.649 1.00 0.29 H new ATOM 0 HA LYS A 69 7.261 7.777 2.096 1.00 0.32 H new ATOM 0 HB2 LYS A 69 10.052 6.997 1.193 1.00 0.47 H new ATOM 0 HB3 LYS A 69 8.968 8.145 0.433 1.00 0.47 H new ATOM 0 HG2 LYS A 69 9.141 9.621 2.425 1.00 0.57 H new ATOM 0 HG3 LYS A 69 10.235 8.475 3.175 1.00 0.57 H new ATOM 0 HD2 LYS A 69 11.677 10.079 2.235 1.00 0.45 H new ATOM 0 HD3 LYS A 69 11.723 8.761 1.081 1.00 0.45 H new ATOM 0 HE2 LYS A 69 10.106 9.912 -0.368 1.00 0.90 H new ATOM 0 HE3 LYS A 69 9.905 11.190 0.815 1.00 0.90 H new ATOM 0 HZ1 LYS A 69 11.413 11.851 -0.942 1.00 1.36 H new ATOM 0 HZ2 LYS A 69 12.244 11.776 0.537 1.00 1.36 H new ATOM 0 HZ3 LYS A 69 12.438 10.538 -0.609 1.00 1.36 H new ATOM 871 N ALA A 70 8.196 4.680 1.751 1.00 0.21 N ATOM 872 CA ALA A 70 7.836 3.401 1.158 1.00 0.19 C ATOM 873 C ALA A 70 6.340 3.159 1.277 1.00 0.16 C ATOM 874 O ALA A 70 5.652 2.990 0.269 1.00 0.17 O ATOM 875 CB ALA A 70 8.617 2.271 1.815 1.00 0.21 C ATOM 0 H ALA A 70 8.864 4.613 2.519 1.00 0.21 H new ATOM 0 HA ALA A 70 8.094 3.427 0.099 1.00 0.19 H new ATOM 0 HB1 ALA A 70 8.336 1.321 1.360 1.00 0.21 H new ATOM 0 HB2 ALA A 70 9.685 2.438 1.676 1.00 0.21 H new ATOM 0 HB3 ALA A 70 8.390 2.244 2.881 1.00 0.21 H new ATOM 881 N LYS A 71 5.837 3.146 2.515 1.00 0.15 N ATOM 882 CA LYS A 71 4.414 2.991 2.780 1.00 0.17 C ATOM 883 C LYS A 71 3.598 4.030 2.018 1.00 0.16 C ATOM 884 O LYS A 71 2.652 3.685 1.307 1.00 0.17 O ATOM 885 CB LYS A 71 4.149 3.126 4.280 1.00 0.29 C ATOM 886 CG LYS A 71 4.850 2.073 5.124 1.00 0.92 C ATOM 887 CD LYS A 71 4.688 2.355 6.608 1.00 1.29 C ATOM 888 CE LYS A 71 5.372 1.298 7.462 1.00 1.99 C ATOM 889 NZ LYS A 71 4.754 -0.045 7.294 1.00 2.42 N ATOM 0 H LYS A 71 6.407 3.243 3.355 1.00 0.15 H new ATOM 0 HA LYS A 71 4.110 2.001 2.442 1.00 0.17 H new ATOM 0 HB2 LYS A 71 4.470 4.114 4.609 1.00 0.29 H new ATOM 0 HB3 LYS A 71 3.075 3.064 4.457 1.00 0.29 H new ATOM 0 HG2 LYS A 71 4.443 1.089 4.892 1.00 0.92 H new ATOM 0 HG3 LYS A 71 5.910 2.047 4.870 1.00 0.92 H new ATOM 0 HD2 LYS A 71 5.105 3.335 6.839 1.00 1.29 H new ATOM 0 HD3 LYS A 71 3.628 2.393 6.857 1.00 1.29 H new ATOM 0 HE2 LYS A 71 6.428 1.246 7.197 1.00 1.99 H new ATOM 0 HE3 LYS A 71 5.321 1.591 8.511 1.00 1.99 H new ATOM 0 HZ1 LYS A 71 5.121 -0.690 8.023 1.00 2.42 H new ATOM 0 HZ2 LYS A 71 3.721 0.034 7.390 1.00 2.42 H new ATOM 0 HZ3 LYS A 71 4.987 -0.419 6.352 1.00 2.42 H new ATOM 903 N ASP A 72 3.983 5.293 2.169 1.00 0.19 N ATOM 904 CA ASP A 72 3.282 6.401 1.523 1.00 0.24 C ATOM 905 C ASP A 72 3.137 6.207 0.019 1.00 0.22 C ATOM 906 O ASP A 72 2.039 6.348 -0.516 1.00 0.23 O ATOM 907 CB ASP A 72 3.983 7.733 1.797 1.00 0.32 C ATOM 908 CG ASP A 72 3.626 8.310 3.151 1.00 1.06 C ATOM 909 OD1 ASP A 72 2.422 8.396 3.469 1.00 0.99 O ATOM 910 OD2 ASP A 72 4.550 8.657 3.918 1.00 2.01 O ATOM 0 H ASP A 72 4.781 5.578 2.736 1.00 0.19 H new ATOM 0 HA ASP A 72 2.282 6.419 1.957 1.00 0.24 H new ATOM 0 HB2 ASP A 72 5.062 7.590 1.740 1.00 0.32 H new ATOM 0 HB3 ASP A 72 3.714 8.448 1.019 1.00 0.32 H new ATOM 915 N SER A 73 4.228 5.869 -0.661 1.00 0.21 N ATOM 916 CA SER A 73 4.200 5.756 -2.115 1.00 0.24 C ATOM 917 C SER A 73 3.267 4.630 -2.566 1.00 0.20 C ATOM 918 O SER A 73 2.548 4.770 -3.559 1.00 0.24 O ATOM 919 CB SER A 73 5.615 5.541 -2.666 1.00 0.30 C ATOM 920 OG SER A 73 6.200 4.357 -2.155 1.00 1.14 O ATOM 0 H SER A 73 5.133 5.671 -0.235 1.00 0.21 H new ATOM 0 HA SER A 73 3.811 6.692 -2.517 1.00 0.24 H new ATOM 0 HB2 SER A 73 5.578 5.489 -3.754 1.00 0.30 H new ATOM 0 HB3 SER A 73 6.240 6.396 -2.409 1.00 0.30 H new ATOM 0 HG SER A 73 5.701 4.060 -1.366 1.00 1.14 H new ATOM 926 N ALA A 74 3.271 3.525 -1.828 1.00 0.16 N ATOM 927 CA ALA A 74 2.391 2.406 -2.138 1.00 0.17 C ATOM 928 C ALA A 74 0.936 2.792 -1.889 1.00 0.16 C ATOM 929 O ALA A 74 0.055 2.533 -2.711 1.00 0.17 O ATOM 930 CB ALA A 74 2.766 1.200 -1.297 1.00 0.18 C ATOM 0 H ALA A 74 3.871 3.381 -1.015 1.00 0.16 H new ATOM 0 HA ALA A 74 2.507 2.150 -3.191 1.00 0.17 H new ATOM 0 HB1 ALA A 74 2.102 0.369 -1.536 1.00 0.18 H new ATOM 0 HB2 ALA A 74 3.796 0.914 -1.510 1.00 0.18 H new ATOM 0 HB3 ALA A 74 2.669 1.449 -0.240 1.00 0.18 H new ATOM 936 N ALA A 75 0.712 3.415 -0.738 1.00 0.18 N ATOM 937 CA ALA A 75 -0.604 3.899 -0.341 1.00 0.21 C ATOM 938 C ALA A 75 -1.222 4.795 -1.414 1.00 0.21 C ATOM 939 O ALA A 75 -2.426 4.745 -1.640 1.00 0.24 O ATOM 940 CB ALA A 75 -0.512 4.645 0.980 1.00 0.26 C ATOM 0 H ALA A 75 1.442 3.599 -0.050 1.00 0.18 H new ATOM 0 HA ALA A 75 -1.254 3.033 -0.219 1.00 0.21 H new ATOM 0 HB1 ALA A 75 -1.501 5.002 1.266 1.00 0.26 H new ATOM 0 HB2 ALA A 75 -0.131 3.975 1.751 1.00 0.26 H new ATOM 0 HB3 ALA A 75 0.163 5.494 0.872 1.00 0.26 H new ATOM 946 N VAL A 76 -0.402 5.600 -2.093 1.00 0.21 N ATOM 947 CA VAL A 76 -0.896 6.497 -3.136 1.00 0.25 C ATOM 948 C VAL A 76 -1.488 5.701 -4.300 1.00 0.20 C ATOM 949 O VAL A 76 -2.507 6.085 -4.877 1.00 0.21 O ATOM 950 CB VAL A 76 0.221 7.429 -3.661 1.00 0.36 C ATOM 951 CG1 VAL A 76 -0.281 8.304 -4.802 1.00 0.77 C ATOM 952 CG2 VAL A 76 0.766 8.294 -2.536 1.00 0.83 C ATOM 0 H VAL A 76 0.605 5.648 -1.939 1.00 0.21 H new ATOM 0 HA VAL A 76 -1.676 7.113 -2.688 1.00 0.25 H new ATOM 0 HB VAL A 76 1.026 6.801 -4.044 1.00 0.36 H new ATOM 0 HG11 VAL A 76 0.527 8.948 -5.149 1.00 0.77 H new ATOM 0 HG12 VAL A 76 -0.620 7.672 -5.623 1.00 0.77 H new ATOM 0 HG13 VAL A 76 -1.110 8.919 -4.451 1.00 0.77 H new ATOM 0 HG21 VAL A 76 1.551 8.943 -2.924 1.00 0.83 H new ATOM 0 HG22 VAL A 76 -0.038 8.903 -2.123 1.00 0.83 H new ATOM 0 HG23 VAL A 76 1.176 7.656 -1.753 1.00 0.83 H new ATOM 962 N LEU A 77 -0.868 4.568 -4.611 1.00 0.19 N ATOM 963 CA LEU A 77 -1.325 3.719 -5.700 1.00 0.21 C ATOM 964 C LEU A 77 -2.537 2.913 -5.253 1.00 0.22 C ATOM 965 O LEU A 77 -3.393 2.534 -6.052 1.00 0.28 O ATOM 966 CB LEU A 77 -0.202 2.784 -6.144 1.00 0.26 C ATOM 967 CG LEU A 77 1.034 3.479 -6.718 1.00 0.32 C ATOM 968 CD1 LEU A 77 2.084 2.456 -7.115 1.00 0.39 C ATOM 969 CD2 LEU A 77 0.660 4.342 -7.912 1.00 0.39 C ATOM 0 H LEU A 77 -0.045 4.217 -4.121 1.00 0.19 H new ATOM 0 HA LEU A 77 -1.610 4.346 -6.545 1.00 0.21 H new ATOM 0 HB2 LEU A 77 0.104 2.179 -5.291 1.00 0.26 H new ATOM 0 HB3 LEU A 77 -0.596 2.099 -6.895 1.00 0.26 H new ATOM 0 HG LEU A 77 1.452 4.124 -5.945 1.00 0.32 H new ATOM 0 HD11 LEU A 77 2.956 2.969 -7.521 1.00 0.39 H new ATOM 0 HD12 LEU A 77 2.378 1.878 -6.239 1.00 0.39 H new ATOM 0 HD13 LEU A 77 1.672 1.786 -7.870 1.00 0.39 H new ATOM 0 HD21 LEU A 77 1.554 4.827 -8.305 1.00 0.39 H new ATOM 0 HD22 LEU A 77 0.216 3.718 -8.687 1.00 0.39 H new ATOM 0 HD23 LEU A 77 -0.058 5.101 -7.602 1.00 0.39 H new ATOM 981 N LEU A 78 -2.582 2.646 -3.965 1.00 0.22 N ATOM 982 CA LEU A 78 -3.722 2.004 -3.340 1.00 0.27 C ATOM 983 C LEU A 78 -4.947 2.918 -3.388 1.00 0.27 C ATOM 984 O LEU A 78 -6.051 2.488 -3.721 1.00 0.29 O ATOM 985 CB LEU A 78 -3.354 1.687 -1.898 1.00 0.36 C ATOM 986 CG LEU A 78 -4.415 0.970 -1.075 1.00 0.35 C ATOM 987 CD1 LEU A 78 -4.481 -0.510 -1.444 1.00 0.77 C ATOM 988 CD2 LEU A 78 -4.116 1.169 0.401 1.00 0.81 C ATOM 0 H LEU A 78 -1.826 2.869 -3.318 1.00 0.22 H new ATOM 0 HA LEU A 78 -3.972 1.087 -3.874 1.00 0.27 H new ATOM 0 HB2 LEU A 78 -2.452 1.075 -1.901 1.00 0.36 H new ATOM 0 HB3 LEU A 78 -3.104 2.621 -1.395 1.00 0.36 H new ATOM 0 HG LEU A 78 -5.395 1.393 -1.293 1.00 0.35 H new ATOM 0 HD11 LEU A 78 -5.246 -1.001 -0.843 1.00 0.77 H new ATOM 0 HD12 LEU A 78 -4.729 -0.611 -2.501 1.00 0.77 H new ATOM 0 HD13 LEU A 78 -3.515 -0.976 -1.252 1.00 0.77 H new ATOM 0 HD21 LEU A 78 -4.872 0.658 0.997 1.00 0.81 H new ATOM 0 HD22 LEU A 78 -3.133 0.758 0.632 1.00 0.81 H new ATOM 0 HD23 LEU A 78 -4.128 2.234 0.634 1.00 0.81 H new ATOM 1000 N LEU A 79 -4.727 4.183 -3.058 1.00 0.30 N ATOM 1001 CA LEU A 79 -5.796 5.178 -3.020 1.00 0.38 C ATOM 1002 C LEU A 79 -6.429 5.403 -4.391 1.00 0.34 C ATOM 1003 O LEU A 79 -7.615 5.702 -4.481 1.00 0.37 O ATOM 1004 CB LEU A 79 -5.270 6.497 -2.456 1.00 0.48 C ATOM 1005 CG LEU A 79 -5.496 6.700 -0.954 1.00 0.68 C ATOM 1006 CD1 LEU A 79 -4.950 5.527 -0.154 1.00 1.61 C ATOM 1007 CD2 LEU A 79 -4.856 8.000 -0.495 1.00 1.08 C ATOM 0 H LEU A 79 -3.808 4.550 -2.810 1.00 0.30 H new ATOM 0 HA LEU A 79 -6.576 4.789 -2.366 1.00 0.38 H new ATOM 0 HB2 LEU A 79 -4.201 6.560 -2.658 1.00 0.48 H new ATOM 0 HB3 LEU A 79 -5.744 7.318 -2.993 1.00 0.48 H new ATOM 0 HG LEU A 79 -6.570 6.756 -0.778 1.00 0.68 H new ATOM 0 HD11 LEU A 79 -5.124 5.698 0.908 1.00 1.61 H new ATOM 0 HD12 LEU A 79 -5.454 4.611 -0.461 1.00 1.61 H new ATOM 0 HD13 LEU A 79 -3.880 5.430 -0.335 1.00 1.61 H new ATOM 0 HD21 LEU A 79 -5.025 8.131 0.574 1.00 1.08 H new ATOM 0 HD22 LEU A 79 -3.784 7.967 -0.692 1.00 1.08 H new ATOM 0 HD23 LEU A 79 -5.299 8.835 -1.037 1.00 1.08 H new ATOM 1019 N GLU A 80 -5.654 5.244 -5.454 1.00 0.30 N ATOM 1020 CA GLU A 80 -6.212 5.398 -6.794 1.00 0.33 C ATOM 1021 C GLU A 80 -6.976 4.146 -7.197 1.00 0.27 C ATOM 1022 O GLU A 80 -7.958 4.223 -7.923 1.00 0.30 O ATOM 1023 CB GLU A 80 -5.151 5.743 -7.833 1.00 0.43 C ATOM 1024 CG GLU A 80 -3.877 4.957 -7.685 1.00 0.80 C ATOM 1025 CD GLU A 80 -2.913 5.189 -8.825 1.00 1.46 C ATOM 1026 OE1 GLU A 80 -2.380 6.311 -8.947 1.00 1.86 O ATOM 1027 OE2 GLU A 80 -2.684 4.246 -9.610 1.00 2.13 O ATOM 0 H GLU A 80 -4.661 5.014 -5.421 1.00 0.30 H new ATOM 0 HA GLU A 80 -6.903 6.240 -6.760 1.00 0.33 H new ATOM 0 HB2 GLU A 80 -5.560 5.569 -8.828 1.00 0.43 H new ATOM 0 HB3 GLU A 80 -4.921 6.806 -7.764 1.00 0.43 H new ATOM 0 HG2 GLU A 80 -3.395 5.228 -6.746 1.00 0.80 H new ATOM 0 HG3 GLU A 80 -4.115 3.895 -7.626 1.00 0.80 H new ATOM 1034 N LEU A 81 -6.537 2.998 -6.693 1.00 0.23 N ATOM 1035 CA LEU A 81 -7.250 1.745 -6.900 1.00 0.24 C ATOM 1036 C LEU A 81 -8.604 1.832 -6.201 1.00 0.25 C ATOM 1037 O LEU A 81 -9.640 1.463 -6.758 1.00 0.32 O ATOM 1038 CB LEU A 81 -6.418 0.579 -6.352 1.00 0.31 C ATOM 1039 CG LEU A 81 -6.931 -0.835 -6.662 1.00 0.41 C ATOM 1040 CD1 LEU A 81 -5.797 -1.838 -6.541 1.00 1.08 C ATOM 1041 CD2 LEU A 81 -8.060 -1.234 -5.721 1.00 1.17 C ATOM 0 H LEU A 81 -5.687 2.910 -6.136 1.00 0.23 H new ATOM 0 HA LEU A 81 -7.411 1.571 -7.964 1.00 0.24 H new ATOM 0 HB2 LEU A 81 -5.405 0.668 -6.745 1.00 0.31 H new ATOM 0 HB3 LEU A 81 -6.350 0.688 -5.270 1.00 0.31 H new ATOM 0 HG LEU A 81 -7.316 -0.833 -7.682 1.00 0.41 H new ATOM 0 HD11 LEU A 81 -6.170 -2.838 -6.763 1.00 1.08 H new ATOM 0 HD12 LEU A 81 -5.007 -1.581 -7.247 1.00 1.08 H new ATOM 0 HD13 LEU A 81 -5.399 -1.816 -5.527 1.00 1.08 H new ATOM 0 HD21 LEU A 81 -8.400 -2.240 -5.967 1.00 1.17 H new ATOM 0 HD22 LEU A 81 -7.700 -1.214 -4.692 1.00 1.17 H new ATOM 0 HD23 LEU A 81 -8.888 -0.534 -5.829 1.00 1.17 H new ATOM 1053 N LEU A 82 -8.569 2.338 -4.976 1.00 0.28 N ATOM 1054 CA LEU A 82 -9.764 2.596 -4.190 1.00 0.41 C ATOM 1055 C LEU A 82 -10.630 3.689 -4.813 1.00 0.46 C ATOM 1056 O LEU A 82 -11.826 3.769 -4.539 1.00 0.63 O ATOM 1057 CB LEU A 82 -9.351 2.986 -2.772 1.00 0.50 C ATOM 1058 CG LEU A 82 -9.334 1.845 -1.752 1.00 0.59 C ATOM 1059 CD1 LEU A 82 -8.831 0.545 -2.362 1.00 0.86 C ATOM 1060 CD2 LEU A 82 -8.484 2.228 -0.550 1.00 1.15 C ATOM 0 H LEU A 82 -7.702 2.582 -4.497 1.00 0.28 H new ATOM 0 HA LEU A 82 -10.366 1.687 -4.167 1.00 0.41 H new ATOM 0 HB2 LEU A 82 -8.356 3.429 -2.811 1.00 0.50 H new ATOM 0 HB3 LEU A 82 -10.031 3.759 -2.414 1.00 0.50 H new ATOM 0 HG LEU A 82 -10.361 1.678 -1.428 1.00 0.59 H new ATOM 0 HD11 LEU A 82 -8.835 -0.238 -1.604 1.00 0.86 H new ATOM 0 HD12 LEU A 82 -9.481 0.255 -3.187 1.00 0.86 H new ATOM 0 HD13 LEU A 82 -7.816 0.686 -2.733 1.00 0.86 H new ATOM 0 HD21 LEU A 82 -8.480 1.408 0.169 1.00 1.15 H new ATOM 0 HD22 LEU A 82 -7.464 2.431 -0.876 1.00 1.15 H new ATOM 0 HD23 LEU A 82 -8.899 3.120 -0.080 1.00 1.15 H new ATOM 1072 N ASN A 83 -10.034 4.512 -5.664 1.00 0.45 N ATOM 1073 CA ASN A 83 -10.767 5.580 -6.336 1.00 0.55 C ATOM 1074 C ASN A 83 -11.386 5.032 -7.622 1.00 0.53 C ATOM 1075 O ASN A 83 -12.141 5.711 -8.319 1.00 0.59 O ATOM 1076 CB ASN A 83 -9.819 6.746 -6.651 1.00 0.67 C ATOM 1077 CG ASN A 83 -10.525 8.084 -6.809 1.00 0.85 C ATOM 1078 OD1 ASN A 83 -9.818 9.160 -6.500 1.00 1.37 O flip ATOM 1079 ND2 ASN A 83 -11.687 8.157 -7.207 1.00 1.46 N flip ATOM 0 H ASN A 83 -9.045 4.462 -5.907 1.00 0.45 H new ATOM 0 HA ASN A 83 -11.561 5.947 -5.686 1.00 0.55 H new ATOM 0 HB2 ASN A 83 -9.080 6.827 -5.854 1.00 0.67 H new ATOM 0 HB3 ASN A 83 -9.275 6.522 -7.568 1.00 0.67 H new ATOM 0 HD21 ASN A 83 -12.202 7.307 -7.436 1.00 1.46 H new ATOM 0 HD22 ASN A 83 -12.135 9.068 -7.308 1.00 1.46 H new ATOM 1086 N LYS A 84 -11.064 3.778 -7.916 1.00 0.50 N ATOM 1087 CA LYS A 84 -11.570 3.096 -9.098 1.00 0.58 C ATOM 1088 C LYS A 84 -12.442 1.925 -8.676 1.00 1.18 C ATOM 1089 O LYS A 84 -12.405 0.845 -9.270 1.00 1.86 O ATOM 1090 CB LYS A 84 -10.408 2.607 -9.964 1.00 1.18 C ATOM 1091 CG LYS A 84 -9.541 3.731 -10.502 1.00 1.90 C ATOM 1092 CD LYS A 84 -8.158 3.234 -10.902 1.00 2.86 C ATOM 1093 CE LYS A 84 -8.216 2.280 -12.083 1.00 3.49 C ATOM 1094 NZ LYS A 84 -8.672 2.962 -13.321 1.00 4.17 N ATOM 0 H LYS A 84 -10.445 3.207 -7.341 1.00 0.50 H new ATOM 0 HA LYS A 84 -12.168 3.793 -9.685 1.00 0.58 H new ATOM 0 HB2 LYS A 84 -9.788 1.929 -9.377 1.00 1.18 H new ATOM 0 HB3 LYS A 84 -10.805 2.032 -10.801 1.00 1.18 H new ATOM 0 HG2 LYS A 84 -10.028 4.185 -11.365 1.00 1.90 H new ATOM 0 HG3 LYS A 84 -9.443 4.509 -9.745 1.00 1.90 H new ATOM 0 HD2 LYS A 84 -7.526 4.085 -11.154 1.00 2.86 H new ATOM 0 HD3 LYS A 84 -7.693 2.732 -10.053 1.00 2.86 H new ATOM 0 HE2 LYS A 84 -7.230 1.847 -12.249 1.00 3.49 H new ATOM 0 HE3 LYS A 84 -8.891 1.456 -11.852 1.00 3.49 H new ATOM 0 HZ1 LYS A 84 -8.507 2.342 -14.140 1.00 4.17 H new ATOM 0 HZ2 LYS A 84 -9.687 3.174 -13.247 1.00 4.17 H new ATOM 0 HZ3 LYS A 84 -8.141 3.848 -13.445 1.00 4.17 H new ATOM 1108 N THR A 85 -13.204 2.146 -7.626 1.00 1.78 N ATOM 1109 CA THR A 85 -14.061 1.120 -7.065 1.00 2.69 C ATOM 1110 C THR A 85 -15.486 1.252 -7.591 1.00 3.28 C ATOM 1111 O THR A 85 -16.006 0.273 -8.166 1.00 3.79 O ATOM 1112 CB THR A 85 -14.055 1.173 -5.524 1.00 3.20 C ATOM 1113 OG1 THR A 85 -14.147 2.532 -5.074 1.00 3.79 O ATOM 1114 CG2 THR A 85 -12.791 0.533 -4.969 1.00 2.93 C ATOM 1115 OXT THR A 85 -16.071 2.347 -7.460 1.00 3.62 O ATOM 0 H THR A 85 -13.248 3.040 -7.137 1.00 1.78 H new ATOM 0 HA THR A 85 -13.665 0.154 -7.377 1.00 2.69 H new ATOM 0 HB THR A 85 -14.918 0.616 -5.161 1.00 3.20 H new ATOM 0 HG1 THR A 85 -13.255 2.938 -5.076 1.00 3.79 H new ATOM 0 HG21 THR A 85 -12.807 0.581 -3.880 1.00 2.93 H new ATOM 0 HG22 THR A 85 -12.741 -0.509 -5.286 1.00 2.93 H new ATOM 0 HG23 THR A 85 -11.918 1.068 -5.343 1.00 2.93 H new TER 1123 THR A 85