USER MOD reduce.3.24.130724 H: found=0, std=0, add=563, rem=0, adj=17 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 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 85 THR OG1 : rot -93:sc= 1.25 USER MOD Set 2.1: A 15 ASN : amide:sc= 1.3 K(o=-0.28,f=-2.6) USER MOD Set 2.2: A 25 MET CE :methyl 154:sc= -1.58 (180deg=-1.88!) USER MOD Single : A 18 CYS SG : rot -100:sc= -2.59! USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,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 175:sc= 0.314 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS : no HD1:sc= -0.154 X(o=-0.15,f=-0.28) USER MOD Single : A 40 LYS NZ :NH3+ -161:sc= -0.0858 (180deg=-0.496) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -1.31 X(o=-1.3,f=-0.98) USER MOD Single : A 50 THR OG1 : rot -64:sc= 1.7 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0.858 USER MOD Single : A 59 CYS SG : rot 24:sc= 0.0369 USER MOD Single : A 64 MET CE :methyl -136:sc= -0.274 (180deg=-1.76!) USER MOD Single : A 66 SER OG : rot 180:sc= -0.0285 USER MOD Single : A 68 LYS NZ :NH3+ -161:sc= -0.0804 (180deg=-0.493) 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 140:sc= 0.0425 USER MOD Single : A 83 ASN : amide:sc= -0.0787 X(o=-0.079,f=-0.2) USER MOD Single : A 84 LYS NZ :NH3+ 162:sc= -0.0384 (180deg=-0.377) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 15 -5.424 6.373 4.964 1.00 0.92 N ATOM 2 CA ASN A 15 -6.246 5.299 5.567 1.00 0.85 C ATOM 3 C ASN A 15 -7.710 5.728 5.643 1.00 0.80 C ATOM 4 O ASN A 15 -8.611 4.895 5.742 1.00 0.75 O ATOM 5 CB ASN A 15 -5.718 4.957 6.966 1.00 0.93 C ATOM 6 CG ASN A 15 -6.355 3.712 7.551 1.00 1.63 C ATOM 7 OD1 ASN A 15 -6.757 2.804 6.825 1.00 2.49 O ATOM 8 ND2 ASN A 15 -6.439 3.655 8.870 1.00 1.95 N ATOM 0 HA ASN A 15 -6.179 4.411 4.938 1.00 0.85 H new ATOM 0 HB2 ASN A 15 -4.638 4.817 6.917 1.00 0.93 H new ATOM 0 HB3 ASN A 15 -5.900 5.800 7.633 1.00 0.93 H new ATOM 0 HD21 ASN A 15 -6.849 2.837 9.320 1.00 1.95 H new ATOM 0 HD22 ASN A 15 -6.094 4.429 9.437 1.00 1.95 H new ATOM 17 N ASP A 16 -7.942 7.037 5.553 1.00 0.85 N ATOM 18 CA ASP A 16 -9.280 7.605 5.706 1.00 0.87 C ATOM 19 C ASP A 16 -10.234 7.082 4.642 1.00 0.75 C ATOM 20 O ASP A 16 -11.380 6.747 4.931 1.00 0.74 O ATOM 21 CB ASP A 16 -9.210 9.126 5.616 1.00 1.00 C ATOM 22 CG ASP A 16 -10.559 9.784 5.814 1.00 1.63 C ATOM 23 OD1 ASP A 16 -11.016 9.874 6.972 1.00 1.81 O ATOM 24 OD2 ASP A 16 -11.169 10.211 4.813 1.00 2.46 O ATOM 0 H ASP A 16 -7.214 7.728 5.373 1.00 0.85 H new ATOM 0 HA ASP A 16 -9.659 7.305 6.683 1.00 0.87 H new ATOM 0 HB2 ASP A 16 -8.514 9.499 6.368 1.00 1.00 H new ATOM 0 HB3 ASP A 16 -8.811 9.411 4.643 1.00 1.00 H new ATOM 29 N ILE A 17 -9.737 7.000 3.419 1.00 0.70 N ATOM 30 CA ILE A 17 -10.547 6.552 2.290 1.00 0.64 C ATOM 31 C ILE A 17 -11.034 5.119 2.508 1.00 0.57 C ATOM 32 O ILE A 17 -12.179 4.784 2.200 1.00 0.57 O ATOM 33 CB ILE A 17 -9.783 6.649 0.945 1.00 0.65 C ATOM 34 CG1 ILE A 17 -9.519 8.111 0.570 1.00 0.74 C ATOM 35 CG2 ILE A 17 -10.570 5.973 -0.169 1.00 0.65 C ATOM 36 CD1 ILE A 17 -8.513 8.813 1.450 1.00 0.80 C ATOM 0 H ILE A 17 -8.775 7.238 3.179 1.00 0.70 H new ATOM 0 HA ILE A 17 -11.406 7.221 2.233 1.00 0.64 H new ATOM 0 HB ILE A 17 -8.828 6.139 1.069 1.00 0.65 H new ATOM 0 HG12 ILE A 17 -9.170 8.150 -0.462 1.00 0.74 H new ATOM 0 HG13 ILE A 17 -10.461 8.658 0.609 1.00 0.74 H new ATOM 0 HG21 ILE A 17 -10.017 6.052 -1.105 1.00 0.65 H new ATOM 0 HG22 ILE A 17 -10.719 4.922 0.077 1.00 0.65 H new ATOM 0 HG23 ILE A 17 -11.539 6.461 -0.278 1.00 0.65 H new ATOM 0 HD11 ILE A 17 -8.389 9.842 1.112 1.00 0.80 H new ATOM 0 HD12 ILE A 17 -8.867 8.810 2.481 1.00 0.80 H new ATOM 0 HD13 ILE A 17 -7.556 8.295 1.394 1.00 0.80 H new ATOM 48 N CYS A 18 -10.169 4.290 3.078 1.00 0.55 N ATOM 49 CA CYS A 18 -10.505 2.900 3.358 1.00 0.51 C ATOM 50 C CYS A 18 -11.488 2.826 4.521 1.00 0.53 C ATOM 51 O CYS A 18 -12.431 2.033 4.512 1.00 0.51 O ATOM 52 CB CYS A 18 -9.236 2.109 3.685 1.00 0.52 C ATOM 53 SG CYS A 18 -9.525 0.378 4.114 1.00 1.35 S ATOM 0 H CYS A 18 -9.225 4.558 3.357 1.00 0.55 H new ATOM 0 HA CYS A 18 -10.972 2.463 2.475 1.00 0.51 H new ATOM 0 HB2 CYS A 18 -8.565 2.151 2.827 1.00 0.52 H new ATOM 0 HB3 CYS A 18 -8.723 2.595 4.515 1.00 0.52 H new ATOM 0 HG CYS A 18 -9.492 0.240 5.406 1.00 1.35 H new ATOM 59 N LEU A 19 -11.257 3.673 5.512 1.00 0.58 N ATOM 60 CA LEU A 19 -12.116 3.751 6.681 1.00 0.63 C ATOM 61 C LEU A 19 -13.528 4.142 6.269 1.00 0.63 C ATOM 62 O LEU A 19 -14.505 3.487 6.637 1.00 0.63 O ATOM 63 CB LEU A 19 -11.555 4.777 7.655 1.00 0.72 C ATOM 64 CG LEU A 19 -12.217 4.817 9.032 1.00 0.83 C ATOM 65 CD1 LEU A 19 -12.084 3.475 9.736 1.00 1.14 C ATOM 66 CD2 LEU A 19 -11.604 5.922 9.875 1.00 1.16 C ATOM 0 H LEU A 19 -10.471 4.323 5.528 1.00 0.58 H new ATOM 0 HA LEU A 19 -12.152 2.775 7.165 1.00 0.63 H new ATOM 0 HB2 LEU A 19 -10.492 4.579 7.789 1.00 0.72 H new ATOM 0 HB3 LEU A 19 -11.641 5.765 7.202 1.00 0.72 H new ATOM 0 HG LEU A 19 -13.279 5.025 8.898 1.00 0.83 H new ATOM 0 HD11 LEU A 19 -12.563 3.528 10.714 1.00 1.14 H new ATOM 0 HD12 LEU A 19 -12.565 2.701 9.138 1.00 1.14 H new ATOM 0 HD13 LEU A 19 -11.029 3.233 9.861 1.00 1.14 H new ATOM 0 HD21 LEU A 19 -12.083 5.941 10.854 1.00 1.16 H new ATOM 0 HD22 LEU A 19 -10.537 5.737 9.997 1.00 1.16 H new ATOM 0 HD23 LEU A 19 -11.752 6.882 9.380 1.00 1.16 H new ATOM 78 N ARG A 20 -13.615 5.224 5.503 1.00 0.64 N ATOM 79 CA ARG A 20 -14.883 5.705 4.951 1.00 0.65 C ATOM 80 C ARG A 20 -15.595 4.616 4.156 1.00 0.58 C ATOM 81 O ARG A 20 -16.822 4.515 4.181 1.00 0.60 O ATOM 82 CB ARG A 20 -14.625 6.904 4.036 1.00 0.69 C ATOM 83 CG ARG A 20 -15.885 7.472 3.396 1.00 0.82 C ATOM 84 CD ARG A 20 -15.558 8.566 2.392 1.00 1.37 C ATOM 85 NE ARG A 20 -16.753 9.046 1.697 1.00 2.06 N ATOM 86 CZ ARG A 20 -16.729 9.752 0.566 1.00 2.90 C ATOM 87 NH1 ARG A 20 -15.572 10.060 -0.013 1.00 3.23 N ATOM 88 NH2 ARG A 20 -17.866 10.151 0.011 1.00 3.84 N ATOM 0 H ARG A 20 -12.810 5.795 5.245 1.00 0.64 H new ATOM 0 HA ARG A 20 -15.521 5.996 5.785 1.00 0.65 H new ATOM 0 HB2 ARG A 20 -14.135 7.690 4.612 1.00 0.69 H new ATOM 0 HB3 ARG A 20 -13.932 6.606 3.249 1.00 0.69 H new ATOM 0 HG2 ARG A 20 -16.433 6.672 2.898 1.00 0.82 H new ATOM 0 HG3 ARG A 20 -16.539 7.872 4.171 1.00 0.82 H new ATOM 0 HD2 ARG A 20 -15.078 9.399 2.906 1.00 1.37 H new ATOM 0 HD3 ARG A 20 -14.842 8.187 1.663 1.00 1.37 H new ATOM 0 HE ARG A 20 -17.662 8.827 2.104 1.00 2.06 H new ATOM 0 HH11 ARG A 20 -14.694 9.756 0.408 1.00 3.23 H new ATOM 0 HH12 ARG A 20 -15.563 10.600 -0.878 1.00 3.23 H new ATOM 0 HH21 ARG A 20 -18.757 9.918 0.449 1.00 3.84 H new ATOM 0 HH22 ARG A 20 -17.849 10.691 -0.854 1.00 3.84 H new ATOM 102 N LYS A 21 -14.813 3.804 3.456 1.00 0.51 N ATOM 103 CA LYS A 21 -15.342 2.736 2.608 1.00 0.46 C ATOM 104 C LYS A 21 -15.895 1.577 3.429 1.00 0.45 C ATOM 105 O LYS A 21 -16.347 0.571 2.878 1.00 0.44 O ATOM 106 CB LYS A 21 -14.238 2.222 1.689 1.00 0.41 C ATOM 107 CG LYS A 21 -14.259 2.833 0.307 1.00 0.52 C ATOM 108 CD LYS A 21 -15.519 2.430 -0.426 1.00 0.72 C ATOM 109 CE LYS A 21 -15.545 2.981 -1.839 1.00 0.72 C ATOM 110 NZ LYS A 21 -16.755 2.547 -2.581 1.00 1.10 N ATOM 0 H LYS A 21 -13.795 3.865 3.458 1.00 0.51 H new ATOM 0 HA LYS A 21 -16.162 3.153 2.023 1.00 0.46 H new ATOM 0 HB2 LYS A 21 -13.271 2.424 2.150 1.00 0.41 H new ATOM 0 HB3 LYS A 21 -14.328 1.140 1.599 1.00 0.41 H new ATOM 0 HG2 LYS A 21 -14.205 3.919 0.381 1.00 0.52 H new ATOM 0 HG3 LYS A 21 -13.383 2.508 -0.255 1.00 0.52 H new ATOM 0 HD2 LYS A 21 -15.590 1.343 -0.458 1.00 0.72 H new ATOM 0 HD3 LYS A 21 -16.390 2.790 0.122 1.00 0.72 H new ATOM 0 HE2 LYS A 21 -15.512 4.070 -1.805 1.00 0.72 H new ATOM 0 HE3 LYS A 21 -14.654 2.652 -2.373 1.00 0.72 H new ATOM 0 HZ1 LYS A 21 -16.734 2.945 -3.542 1.00 1.10 H new ATOM 0 HZ2 LYS A 21 -16.774 1.509 -2.637 1.00 1.10 H new ATOM 0 HZ3 LYS A 21 -17.605 2.883 -2.085 1.00 1.10 H new ATOM 124 N ASN A 22 -15.844 1.737 4.739 1.00 0.48 N ATOM 125 CA ASN A 22 -16.328 0.756 5.685 1.00 0.50 C ATOM 126 C ASN A 22 -15.515 -0.529 5.616 1.00 0.42 C ATOM 127 O ASN A 22 -16.005 -1.606 5.958 1.00 0.49 O ATOM 128 CB ASN A 22 -17.805 0.458 5.461 1.00 0.59 C ATOM 129 CG ASN A 22 -18.706 1.655 5.697 1.00 1.08 C ATOM 130 OD1 ASN A 22 -19.146 1.901 6.821 1.00 1.55 O ATOM 131 ND2 ASN A 22 -19.007 2.396 4.642 1.00 1.92 N ATOM 0 H ASN A 22 -15.456 2.571 5.181 1.00 0.48 H new ATOM 0 HA ASN A 22 -16.209 1.182 6.681 1.00 0.50 H new ATOM 0 HB2 ASN A 22 -17.945 0.103 4.440 1.00 0.59 H new ATOM 0 HB3 ASN A 22 -18.109 -0.352 6.124 1.00 0.59 H new ATOM 0 HD21 ASN A 22 -19.623 3.203 4.744 1.00 1.92 H new ATOM 0 HD22 ASN A 22 -18.623 2.160 3.727 1.00 1.92 H new ATOM 138 N TRP A 23 -14.271 -0.415 5.184 1.00 0.35 N ATOM 139 CA TRP A 23 -13.379 -1.559 5.137 1.00 0.29 C ATOM 140 C TRP A 23 -12.510 -1.583 6.385 1.00 0.34 C ATOM 141 O TRP A 23 -12.275 -0.543 7.004 1.00 0.40 O ATOM 142 CB TRP A 23 -12.471 -1.501 3.909 1.00 0.26 C ATOM 143 CG TRP A 23 -13.186 -1.471 2.594 1.00 0.24 C ATOM 144 CD1 TRP A 23 -14.400 -2.012 2.285 1.00 0.25 C ATOM 145 CD2 TRP A 23 -12.693 -0.880 1.398 1.00 0.24 C ATOM 146 NE1 TRP A 23 -14.696 -1.776 0.958 1.00 0.25 N ATOM 147 CE2 TRP A 23 -13.655 -1.079 0.394 1.00 0.25 C ATOM 148 CE3 TRP A 23 -11.525 -0.191 1.085 1.00 0.27 C ATOM 149 CZ2 TRP A 23 -13.475 -0.610 -0.908 1.00 0.29 C ATOM 150 CZ3 TRP A 23 -11.348 0.270 -0.198 1.00 0.31 C ATOM 151 CH2 TRP A 23 -12.317 0.059 -1.181 1.00 0.31 C ATOM 0 H TRP A 23 -13.856 0.459 4.861 1.00 0.35 H new ATOM 0 HA TRP A 23 -13.991 -2.459 5.082 1.00 0.29 H new ATOM 0 HB2 TRP A 23 -11.841 -0.615 3.983 1.00 0.26 H new ATOM 0 HB3 TRP A 23 -11.808 -2.366 3.925 1.00 0.26 H new ATOM 0 HD1 TRP A 23 -15.035 -2.546 2.977 1.00 0.25 H new ATOM 0 HE1 TRP A 23 -15.546 -2.070 0.476 1.00 0.25 H new ATOM 0 HE3 TRP A 23 -10.770 -0.021 1.838 1.00 0.27 H new ATOM 0 HZ2 TRP A 23 -14.223 -0.770 -1.670 1.00 0.29 H new ATOM 0 HZ3 TRP A 23 -10.444 0.805 -0.450 1.00 0.31 H new ATOM 0 HH2 TRP A 23 -12.146 0.433 -2.180 1.00 0.31 H new ATOM 162 N PRO A 24 -12.034 -2.770 6.778 1.00 0.34 N ATOM 163 CA PRO A 24 -11.078 -2.909 7.874 1.00 0.40 C ATOM 164 C PRO A 24 -9.702 -2.401 7.460 1.00 0.39 C ATOM 165 O PRO A 24 -9.465 -2.130 6.282 1.00 0.41 O ATOM 166 CB PRO A 24 -11.057 -4.412 8.136 1.00 0.43 C ATOM 167 CG PRO A 24 -11.409 -5.018 6.830 1.00 0.44 C ATOM 168 CD PRO A 24 -12.381 -4.072 6.181 1.00 0.34 C ATOM 0 HA PRO A 24 -11.350 -2.331 8.757 1.00 0.40 H new ATOM 0 HB2 PRO A 24 -10.076 -4.743 8.476 1.00 0.43 H new ATOM 0 HB3 PRO A 24 -11.773 -4.691 8.909 1.00 0.43 H new ATOM 0 HG2 PRO A 24 -10.522 -5.152 6.210 1.00 0.44 H new ATOM 0 HG3 PRO A 24 -11.855 -6.003 6.965 1.00 0.44 H new ATOM 0 HD2 PRO A 24 -12.269 -4.061 5.097 1.00 0.34 H new ATOM 0 HD3 PRO A 24 -13.414 -4.349 6.392 1.00 0.34 H new ATOM 176 N MET A 25 -8.798 -2.275 8.424 1.00 0.47 N ATOM 177 CA MET A 25 -7.478 -1.712 8.182 1.00 0.47 C ATOM 178 C MET A 25 -6.686 -2.571 7.204 1.00 0.38 C ATOM 179 O MET A 25 -6.601 -3.791 7.367 1.00 0.44 O ATOM 180 CB MET A 25 -6.727 -1.587 9.504 1.00 0.61 C ATOM 181 CG MET A 25 -7.464 -0.773 10.560 1.00 0.70 C ATOM 182 SD MET A 25 -7.565 0.993 10.175 1.00 0.90 S ATOM 183 CE MET A 25 -9.060 1.077 9.185 1.00 1.00 C ATOM 0 H MET A 25 -8.959 -2.559 9.390 1.00 0.47 H new ATOM 0 HA MET A 25 -7.597 -0.724 7.737 1.00 0.47 H new ATOM 0 HB2 MET A 25 -6.536 -2.585 9.897 1.00 0.61 H new ATOM 0 HB3 MET A 25 -5.757 -1.127 9.317 1.00 0.61 H new ATOM 0 HG2 MET A 25 -8.473 -1.170 10.674 1.00 0.70 H new ATOM 0 HG3 MET A 25 -6.962 -0.899 11.519 1.00 0.70 H new ATOM 0 HE1 MET A 25 -9.494 2.074 9.266 1.00 1.00 H new ATOM 0 HE2 MET A 25 -8.818 0.870 8.143 1.00 1.00 H new ATOM 0 HE3 MET A 25 -9.777 0.339 9.545 1.00 1.00 H new ATOM 193 N PRO A 26 -6.106 -1.941 6.166 1.00 0.32 N ATOM 194 CA PRO A 26 -5.342 -2.645 5.136 1.00 0.25 C ATOM 195 C PRO A 26 -4.045 -3.248 5.668 1.00 0.23 C ATOM 196 O PRO A 26 -3.574 -2.910 6.755 1.00 0.27 O ATOM 197 CB PRO A 26 -5.005 -1.564 4.106 1.00 0.30 C ATOM 198 CG PRO A 26 -5.859 -0.389 4.446 1.00 0.46 C ATOM 199 CD PRO A 26 -6.157 -0.492 5.912 1.00 0.44 C ATOM 0 HA PRO A 26 -5.919 -3.479 4.736 1.00 0.25 H new ATOM 0 HB2 PRO A 26 -3.948 -1.302 4.147 1.00 0.30 H new ATOM 0 HB3 PRO A 26 -5.208 -1.913 3.094 1.00 0.30 H new ATOM 0 HG2 PRO A 26 -5.344 0.544 4.219 1.00 0.46 H new ATOM 0 HG3 PRO A 26 -6.779 -0.395 3.861 1.00 0.46 H new ATOM 0 HD2 PRO A 26 -5.423 0.048 6.511 1.00 0.44 H new ATOM 0 HD3 PRO A 26 -7.135 -0.075 6.154 1.00 0.44 H new ATOM 207 N SER A 27 -3.472 -4.128 4.873 1.00 0.20 N ATOM 208 CA SER A 27 -2.219 -4.775 5.213 1.00 0.20 C ATOM 209 C SER A 27 -1.052 -3.931 4.733 1.00 0.17 C ATOM 210 O SER A 27 -1.104 -3.360 3.644 1.00 0.17 O ATOM 211 CB SER A 27 -2.158 -6.149 4.559 1.00 0.25 C ATOM 212 OG SER A 27 -1.057 -6.906 5.033 1.00 0.30 O ATOM 0 H SER A 27 -3.860 -4.415 3.974 1.00 0.20 H new ATOM 0 HA SER A 27 -2.158 -4.885 6.296 1.00 0.20 H new ATOM 0 HB2 SER A 27 -3.084 -6.689 4.759 1.00 0.25 H new ATOM 0 HB3 SER A 27 -2.083 -6.035 3.478 1.00 0.25 H new ATOM 0 HG SER A 27 -1.049 -7.782 4.594 1.00 0.30 H new ATOM 218 N TYR A 28 0.002 -3.871 5.530 1.00 0.17 N ATOM 219 CA TYR A 28 1.178 -3.092 5.189 1.00 0.17 C ATOM 220 C TYR A 28 2.423 -3.890 5.569 1.00 0.20 C ATOM 221 O TYR A 28 2.692 -4.078 6.754 1.00 0.25 O ATOM 222 CB TYR A 28 1.191 -1.750 5.936 1.00 0.20 C ATOM 223 CG TYR A 28 0.196 -0.721 5.437 1.00 0.19 C ATOM 224 CD1 TYR A 28 -1.092 -0.659 5.952 1.00 0.20 C ATOM 225 CD2 TYR A 28 0.559 0.210 4.469 1.00 0.22 C ATOM 226 CE1 TYR A 28 -1.991 0.296 5.513 1.00 0.23 C ATOM 227 CE2 TYR A 28 -0.329 1.172 4.030 1.00 0.25 C ATOM 228 CZ TYR A 28 -1.605 1.211 4.555 1.00 0.25 C ATOM 229 OH TYR A 28 -2.494 2.174 4.131 1.00 0.30 O ATOM 0 H TYR A 28 0.066 -4.357 6.424 1.00 0.17 H new ATOM 0 HA TYR A 28 1.163 -2.887 4.119 1.00 0.17 H new ATOM 0 HB2 TYR A 28 0.995 -1.939 6.992 1.00 0.20 H new ATOM 0 HB3 TYR A 28 2.193 -1.325 5.869 1.00 0.20 H new ATOM 0 HD1 TYR A 28 -1.397 -1.368 6.708 1.00 0.20 H new ATOM 0 HD2 TYR A 28 1.555 0.180 4.053 1.00 0.22 H new ATOM 0 HE1 TYR A 28 -2.992 0.325 5.919 1.00 0.23 H new ATOM 0 HE2 TYR A 28 -0.027 1.889 3.281 1.00 0.25 H new ATOM 0 HH TYR A 28 -2.066 2.740 3.455 1.00 0.30 H new ATOM 239 N ARG A 29 3.183 -4.364 4.580 1.00 0.23 N ATOM 240 CA ARG A 29 4.358 -5.188 4.841 1.00 0.33 C ATOM 241 C ARG A 29 5.415 -4.949 3.771 1.00 0.24 C ATOM 242 O ARG A 29 5.140 -5.098 2.579 1.00 0.22 O ATOM 243 CB ARG A 29 3.990 -6.674 4.867 1.00 0.50 C ATOM 244 CG ARG A 29 3.085 -7.075 6.023 1.00 1.34 C ATOM 245 CD ARG A 29 2.794 -8.565 6.017 1.00 1.55 C ATOM 246 NE ARG A 29 4.005 -9.364 6.209 1.00 2.13 N ATOM 247 CZ ARG A 29 4.014 -10.693 6.306 1.00 2.75 C ATOM 248 NH1 ARG A 29 2.881 -11.379 6.217 1.00 2.84 N ATOM 249 NH2 ARG A 29 5.160 -11.333 6.494 1.00 3.69 N ATOM 0 H ARG A 29 3.003 -4.190 3.591 1.00 0.23 H new ATOM 0 HA ARG A 29 4.755 -4.907 5.817 1.00 0.33 H new ATOM 0 HB2 ARG A 29 3.497 -6.931 3.929 1.00 0.50 H new ATOM 0 HB3 ARG A 29 4.906 -7.262 4.917 1.00 0.50 H new ATOM 0 HG2 ARG A 29 3.556 -6.800 6.967 1.00 1.34 H new ATOM 0 HG3 ARG A 29 2.148 -6.521 5.961 1.00 1.34 H new ATOM 0 HD2 ARG A 29 2.078 -8.797 6.806 1.00 1.55 H new ATOM 0 HD3 ARG A 29 2.326 -8.839 5.071 1.00 1.55 H new ATOM 0 HE ARG A 29 4.897 -8.873 6.272 1.00 2.13 H new ATOM 0 HH11 ARG A 29 1.998 -10.889 6.074 1.00 2.84 H new ATOM 0 HH12 ARG A 29 2.893 -12.396 6.292 1.00 2.84 H new ATOM 0 HH21 ARG A 29 6.032 -10.808 6.564 1.00 3.69 H new ATOM 0 HH22 ARG A 29 5.170 -12.350 6.569 1.00 3.69 H new ATOM 263 N CYS A 30 6.616 -4.568 4.194 1.00 0.31 N ATOM 264 CA CYS A 30 7.713 -4.332 3.265 1.00 0.31 C ATOM 265 C CYS A 30 8.049 -5.602 2.498 1.00 0.27 C ATOM 266 O CYS A 30 8.394 -6.627 3.088 1.00 0.30 O ATOM 267 CB CYS A 30 8.955 -3.835 4.006 1.00 0.45 C ATOM 268 SG CYS A 30 8.741 -2.255 4.854 1.00 1.53 S ATOM 0 H CYS A 30 6.853 -4.416 5.174 1.00 0.31 H new ATOM 0 HA CYS A 30 7.393 -3.565 2.559 1.00 0.31 H new ATOM 0 HB2 CYS A 30 9.252 -4.587 4.737 1.00 0.45 H new ATOM 0 HB3 CYS A 30 9.775 -3.742 3.293 1.00 0.45 H new ATOM 0 HG CYS A 30 9.810 -1.983 5.541 1.00 1.53 H new ATOM 274 N VAL A 31 7.950 -5.522 1.178 1.00 0.26 N ATOM 275 CA VAL A 31 8.192 -6.672 0.322 1.00 0.28 C ATOM 276 C VAL A 31 9.685 -6.842 0.087 1.00 0.27 C ATOM 277 O VAL A 31 10.199 -7.961 0.065 1.00 0.32 O ATOM 278 CB VAL A 31 7.460 -6.529 -1.030 1.00 0.34 C ATOM 279 CG1 VAL A 31 7.687 -7.755 -1.901 1.00 1.15 C ATOM 280 CG2 VAL A 31 5.972 -6.304 -0.808 1.00 1.15 C ATOM 0 H VAL A 31 7.703 -4.669 0.677 1.00 0.26 H new ATOM 0 HA VAL A 31 7.802 -7.555 0.827 1.00 0.28 H new ATOM 0 HB VAL A 31 7.870 -5.662 -1.548 1.00 0.34 H new ATOM 0 HG11 VAL A 31 7.162 -7.631 -2.848 1.00 1.15 H new ATOM 0 HG12 VAL A 31 8.754 -7.874 -2.091 1.00 1.15 H new ATOM 0 HG13 VAL A 31 7.309 -8.640 -1.389 1.00 1.15 H new ATOM 0 HG21 VAL A 31 5.471 -6.205 -1.771 1.00 1.15 H new ATOM 0 HG22 VAL A 31 5.553 -7.152 -0.266 1.00 1.15 H new ATOM 0 HG23 VAL A 31 5.824 -5.393 -0.227 1.00 1.15 H new ATOM 290 N LYS A 32 10.382 -5.727 -0.064 1.00 0.24 N ATOM 291 CA LYS A 32 11.826 -5.734 -0.227 1.00 0.26 C ATOM 292 C LYS A 32 12.435 -4.639 0.637 1.00 0.31 C ATOM 293 O LYS A 32 12.068 -3.469 0.520 1.00 0.31 O ATOM 294 CB LYS A 32 12.189 -5.495 -1.690 1.00 0.30 C ATOM 295 CG LYS A 32 13.676 -5.597 -1.990 1.00 0.61 C ATOM 296 CD LYS A 32 13.969 -5.206 -3.426 1.00 1.14 C ATOM 297 CE LYS A 32 15.455 -5.251 -3.735 1.00 1.37 C ATOM 298 NZ LYS A 32 15.742 -4.764 -5.110 1.00 2.25 N ATOM 0 H LYS A 32 9.965 -4.796 -0.077 1.00 0.24 H new ATOM 0 HA LYS A 32 12.218 -6.704 0.080 1.00 0.26 H new ATOM 0 HB2 LYS A 32 11.655 -6.218 -2.307 1.00 0.30 H new ATOM 0 HB3 LYS A 32 11.838 -4.505 -1.982 1.00 0.30 H new ATOM 0 HG2 LYS A 32 14.233 -4.950 -1.312 1.00 0.61 H new ATOM 0 HG3 LYS A 32 14.018 -6.616 -1.810 1.00 0.61 H new ATOM 0 HD2 LYS A 32 13.438 -5.878 -4.100 1.00 1.14 H new ATOM 0 HD3 LYS A 32 13.590 -4.201 -3.613 1.00 1.14 H new ATOM 0 HE2 LYS A 32 15.996 -4.641 -3.012 1.00 1.37 H new ATOM 0 HE3 LYS A 32 15.819 -6.273 -3.627 1.00 1.37 H new ATOM 0 HZ1 LYS A 32 16.766 -4.808 -5.287 1.00 2.25 H new ATOM 0 HZ2 LYS A 32 15.245 -5.362 -5.801 1.00 2.25 H new ATOM 0 HZ3 LYS A 32 15.417 -3.781 -5.205 1.00 2.25 H new ATOM 312 N GLU A 33 13.344 -5.028 1.513 1.00 0.52 N ATOM 313 CA GLU A 33 13.986 -4.091 2.425 1.00 0.65 C ATOM 314 C GLU A 33 15.396 -4.555 2.767 1.00 0.98 C ATOM 315 O GLU A 33 15.623 -5.744 3.003 1.00 1.39 O ATOM 316 CB GLU A 33 13.156 -3.967 3.709 1.00 1.01 C ATOM 317 CG GLU A 33 13.655 -2.900 4.673 1.00 1.34 C ATOM 318 CD GLU A 33 12.942 -2.938 6.008 1.00 1.80 C ATOM 319 OE1 GLU A 33 11.715 -2.696 6.036 1.00 1.99 O ATOM 320 OE2 GLU A 33 13.599 -3.197 7.038 1.00 2.60 O ATOM 0 H GLU A 33 13.658 -5.993 1.614 1.00 0.52 H new ATOM 0 HA GLU A 33 14.049 -3.119 1.937 1.00 0.65 H new ATOM 0 HB2 GLU A 33 12.123 -3.744 3.441 1.00 1.01 H new ATOM 0 HB3 GLU A 33 13.152 -4.930 4.220 1.00 1.01 H new ATOM 0 HG2 GLU A 33 14.725 -3.033 4.833 1.00 1.34 H new ATOM 0 HG3 GLU A 33 13.520 -1.917 4.222 1.00 1.34 H new ATOM 327 N GLY A 34 16.341 -3.622 2.786 1.00 1.02 N ATOM 328 CA GLY A 34 17.691 -3.936 3.212 1.00 1.52 C ATOM 329 C GLY A 34 18.536 -4.528 2.105 1.00 1.29 C ATOM 330 O GLY A 34 19.509 -3.910 1.659 1.00 1.69 O ATOM 0 H GLY A 34 16.195 -2.650 2.513 1.00 1.02 H new ATOM 0 HA2 GLY A 34 18.170 -3.029 3.582 1.00 1.52 H new ATOM 0 HA3 GLY A 34 17.650 -4.638 4.045 1.00 1.52 H new ATOM 334 N GLY A 35 18.179 -5.733 1.675 1.00 1.53 N ATOM 335 CA GLY A 35 18.925 -6.403 0.630 1.00 1.64 C ATOM 336 C GLY A 35 20.361 -6.683 1.033 1.00 1.92 C ATOM 337 O GLY A 35 20.671 -6.760 2.224 1.00 2.13 O ATOM 0 H GLY A 35 17.382 -6.259 2.034 1.00 1.53 H new ATOM 0 HA2 GLY A 35 18.431 -7.342 0.380 1.00 1.64 H new ATOM 0 HA3 GLY A 35 18.916 -5.788 -0.270 1.00 1.64 H new ATOM 341 N PRO A 36 21.257 -6.858 0.052 1.00 2.06 N ATOM 342 CA PRO A 36 22.688 -7.048 0.302 1.00 2.40 C ATOM 343 C PRO A 36 23.287 -5.905 1.123 1.00 2.43 C ATOM 344 O PRO A 36 23.820 -6.123 2.212 1.00 3.00 O ATOM 345 CB PRO A 36 23.309 -7.077 -1.105 1.00 2.51 C ATOM 346 CG PRO A 36 22.246 -6.578 -2.027 1.00 2.43 C ATOM 347 CD PRO A 36 20.938 -6.919 -1.379 1.00 2.06 C ATOM 0 HA PRO A 36 22.879 -7.952 0.880 1.00 2.40 H new ATOM 0 HB2 PRO A 36 24.197 -6.447 -1.154 1.00 2.51 H new ATOM 0 HB3 PRO A 36 23.619 -8.086 -1.375 1.00 2.51 H new ATOM 0 HG2 PRO A 36 22.336 -5.503 -2.180 1.00 2.43 H new ATOM 0 HG3 PRO A 36 22.329 -7.047 -3.007 1.00 2.43 H new ATOM 0 HD2 PRO A 36 20.156 -6.210 -1.649 1.00 2.06 H new ATOM 0 HD3 PRO A 36 20.587 -7.908 -1.673 1.00 2.06 H new ATOM 355 N ALA A 37 23.177 -4.691 0.594 1.00 2.18 N ATOM 356 CA ALA A 37 23.721 -3.498 1.240 1.00 2.20 C ATOM 357 C ALA A 37 23.334 -2.261 0.446 1.00 1.91 C ATOM 358 O ALA A 37 22.809 -1.289 0.987 1.00 1.86 O ATOM 359 CB ALA A 37 25.238 -3.588 1.353 1.00 2.61 C ATOM 0 H ALA A 37 22.709 -4.505 -0.293 1.00 2.18 H new ATOM 0 HA ALA A 37 23.305 -3.429 2.245 1.00 2.20 H new ATOM 0 HB1 ALA A 37 25.621 -2.689 1.837 1.00 2.61 H new ATOM 0 HB2 ALA A 37 25.507 -4.462 1.946 1.00 2.61 H new ATOM 0 HB3 ALA A 37 25.672 -3.677 0.357 1.00 2.61 H new ATOM 365 N HIS A 38 23.578 -2.328 -0.856 1.00 1.80 N ATOM 366 CA HIS A 38 23.260 -1.231 -1.773 1.00 1.61 C ATOM 367 C HIS A 38 21.775 -1.210 -2.127 1.00 1.37 C ATOM 368 O HIS A 38 21.375 -0.609 -3.119 1.00 1.39 O ATOM 369 CB HIS A 38 24.093 -1.355 -3.058 1.00 1.69 C ATOM 370 CG HIS A 38 23.904 -2.658 -3.785 1.00 1.73 C ATOM 371 ND1 HIS A 38 24.781 -3.713 -3.669 1.00 2.01 N ATOM 372 CD2 HIS A 38 22.919 -3.082 -4.616 1.00 1.66 C ATOM 373 CE1 HIS A 38 24.346 -4.728 -4.391 1.00 2.10 C ATOM 374 NE2 HIS A 38 23.218 -4.373 -4.978 1.00 1.91 N ATOM 0 H HIS A 38 24.000 -3.139 -1.309 1.00 1.80 H new ATOM 0 HA HIS A 38 23.504 -0.297 -1.267 1.00 1.61 H new ATOM 0 HB2 HIS A 38 23.833 -0.536 -3.728 1.00 1.69 H new ATOM 0 HB3 HIS A 38 25.148 -1.240 -2.808 1.00 1.69 H new ATOM 0 HD2 HIS A 38 22.059 -2.511 -4.934 1.00 1.66 H new ATOM 0 HE1 HIS A 38 24.831 -5.688 -4.486 1.00 2.10 H new ATOM 0 HE2 HIS A 38 22.660 -4.960 -5.598 1.00 1.91 H new ATOM 383 N ALA A 39 20.966 -1.876 -1.323 1.00 1.26 N ATOM 384 CA ALA A 39 19.546 -1.982 -1.600 1.00 1.12 C ATOM 385 C ALA A 39 18.729 -1.448 -0.434 1.00 0.93 C ATOM 386 O ALA A 39 17.799 -2.096 0.040 1.00 1.07 O ATOM 387 CB ALA A 39 19.176 -3.424 -1.904 1.00 1.28 C ATOM 0 H ALA A 39 21.269 -2.352 -0.473 1.00 1.26 H new ATOM 0 HA ALA A 39 19.317 -1.375 -2.476 1.00 1.12 H new ATOM 0 HB1 ALA A 39 18.108 -3.490 -2.110 1.00 1.28 H new ATOM 0 HB2 ALA A 39 19.735 -3.767 -2.774 1.00 1.28 H new ATOM 0 HB3 ALA A 39 19.419 -4.051 -1.046 1.00 1.28 H new ATOM 393 N LYS A 40 19.082 -0.254 0.024 1.00 0.78 N ATOM 394 CA LYS A 40 18.381 0.360 1.138 1.00 0.61 C ATOM 395 C LYS A 40 17.193 1.162 0.625 1.00 0.43 C ATOM 396 O LYS A 40 16.630 1.998 1.333 1.00 0.39 O ATOM 397 CB LYS A 40 19.313 1.255 1.949 1.00 0.71 C ATOM 398 CG LYS A 40 18.996 1.287 3.435 1.00 0.90 C ATOM 399 CD LYS A 40 19.221 -0.071 4.083 1.00 0.86 C ATOM 400 CE LYS A 40 19.033 -0.010 5.589 1.00 1.03 C ATOM 401 NZ LYS A 40 19.954 0.968 6.227 1.00 1.93 N ATOM 0 H LYS A 40 19.846 0.304 -0.358 1.00 0.78 H new ATOM 0 HA LYS A 40 18.022 -0.432 1.795 1.00 0.61 H new ATOM 0 HB2 LYS A 40 20.339 0.912 1.813 1.00 0.71 H new ATOM 0 HB3 LYS A 40 19.261 2.270 1.554 1.00 0.71 H new ATOM 0 HG2 LYS A 40 19.621 2.033 3.925 1.00 0.90 H new ATOM 0 HG3 LYS A 40 17.960 1.594 3.581 1.00 0.90 H new ATOM 0 HD2 LYS A 40 18.527 -0.797 3.658 1.00 0.86 H new ATOM 0 HD3 LYS A 40 20.228 -0.421 3.855 1.00 0.86 H new ATOM 0 HE2 LYS A 40 18.002 0.263 5.815 1.00 1.03 H new ATOM 0 HE3 LYS A 40 19.202 -0.999 6.016 1.00 1.03 H new ATOM 0 HZ1 LYS A 40 20.032 0.760 7.243 1.00 1.93 H new ATOM 0 HZ2 LYS A 40 20.894 0.898 5.787 1.00 1.93 H new ATOM 0 HZ3 LYS A 40 19.582 1.931 6.098 1.00 1.93 H new ATOM 415 N ARG A 41 16.838 0.928 -0.625 1.00 0.39 N ATOM 416 CA ARG A 41 15.571 1.402 -1.133 1.00 0.33 C ATOM 417 C ARG A 41 14.537 0.352 -0.798 1.00 0.28 C ATOM 418 O ARG A 41 14.754 -0.838 -1.030 1.00 0.36 O ATOM 419 CB ARG A 41 15.598 1.646 -2.642 1.00 0.39 C ATOM 420 CG ARG A 41 16.717 2.564 -3.102 1.00 1.16 C ATOM 421 CD ARG A 41 16.667 2.781 -4.606 1.00 1.48 C ATOM 422 NE ARG A 41 17.675 3.737 -5.059 1.00 2.15 N ATOM 423 CZ ARG A 41 17.788 4.163 -6.317 1.00 2.71 C ATOM 424 NH1 ARG A 41 16.980 3.694 -7.261 1.00 2.69 N ATOM 425 NH2 ARG A 41 18.718 5.052 -6.631 1.00 3.64 N ATOM 0 H ARG A 41 17.406 0.416 -1.300 1.00 0.39 H new ATOM 0 HA ARG A 41 15.337 2.362 -0.673 1.00 0.33 H new ATOM 0 HB2 ARG A 41 15.696 0.688 -3.152 1.00 0.39 H new ATOM 0 HB3 ARG A 41 14.643 2.074 -2.947 1.00 0.39 H new ATOM 0 HG2 ARG A 41 16.637 3.523 -2.591 1.00 1.16 H new ATOM 0 HG3 ARG A 41 17.680 2.135 -2.826 1.00 1.16 H new ATOM 0 HD2 ARG A 41 16.818 1.829 -5.114 1.00 1.48 H new ATOM 0 HD3 ARG A 41 15.677 3.139 -4.887 1.00 1.48 H new ATOM 0 HE ARG A 41 18.333 4.101 -4.370 1.00 2.15 H new ATOM 0 HH11 ARG A 41 16.267 3.003 -7.025 1.00 2.69 H new ATOM 0 HH12 ARG A 41 17.072 4.024 -8.222 1.00 2.69 H new ATOM 0 HH21 ARG A 41 19.346 5.409 -5.911 1.00 3.64 H new ATOM 0 HH22 ARG A 41 18.806 5.379 -7.593 1.00 3.64 H new ATOM 439 N PHE A 42 13.422 0.780 -0.266 1.00 0.23 N ATOM 440 CA PHE A 42 12.445 -0.152 0.236 1.00 0.24 C ATOM 441 C PHE A 42 11.240 -0.164 -0.670 1.00 0.19 C ATOM 442 O PHE A 42 10.703 0.883 -1.034 1.00 0.20 O ATOM 443 CB PHE A 42 12.041 0.211 1.668 1.00 0.32 C ATOM 444 CG PHE A 42 13.211 0.528 2.563 1.00 0.33 C ATOM 445 CD1 PHE A 42 14.365 -0.242 2.536 1.00 0.71 C ATOM 446 CD2 PHE A 42 13.155 1.605 3.428 1.00 0.37 C ATOM 447 CE1 PHE A 42 15.437 0.059 3.357 1.00 0.79 C ATOM 448 CE2 PHE A 42 14.222 1.909 4.251 1.00 0.37 C ATOM 449 CZ PHE A 42 15.363 1.136 4.215 1.00 0.46 C ATOM 0 H PHE A 42 13.168 1.763 -0.169 1.00 0.23 H new ATOM 0 HA PHE A 42 12.883 -1.150 0.252 1.00 0.24 H new ATOM 0 HB2 PHE A 42 11.372 1.071 1.641 1.00 0.32 H new ATOM 0 HB3 PHE A 42 11.479 -0.617 2.099 1.00 0.32 H new ATOM 0 HD1 PHE A 42 14.427 -1.087 1.866 1.00 0.71 H new ATOM 0 HD2 PHE A 42 12.265 2.217 3.461 1.00 0.37 H new ATOM 0 HE1 PHE A 42 16.330 -0.548 3.326 1.00 0.79 H new ATOM 0 HE2 PHE A 42 14.162 2.752 4.923 1.00 0.37 H new ATOM 0 HZ PHE A 42 16.198 1.374 4.858 1.00 0.46 H new ATOM 459 N THR A 43 10.829 -1.357 -1.031 1.00 0.17 N ATOM 460 CA THR A 43 9.746 -1.550 -1.959 1.00 0.17 C ATOM 461 C THR A 43 8.661 -2.334 -1.251 1.00 0.17 C ATOM 462 O THR A 43 8.893 -3.459 -0.804 1.00 0.24 O ATOM 463 CB THR A 43 10.226 -2.320 -3.203 1.00 0.20 C ATOM 464 OG1 THR A 43 11.414 -1.709 -3.726 1.00 0.26 O ATOM 465 CG2 THR A 43 9.152 -2.343 -4.274 1.00 0.25 C ATOM 0 H THR A 43 11.241 -2.224 -0.686 1.00 0.17 H new ATOM 0 HA THR A 43 9.366 -0.584 -2.292 1.00 0.17 H new ATOM 0 HB THR A 43 10.442 -3.347 -2.907 1.00 0.20 H new ATOM 0 HG1 THR A 43 11.716 -2.204 -4.516 1.00 0.26 H new ATOM 0 HG21 THR A 43 9.516 -2.893 -5.142 1.00 0.25 H new ATOM 0 HG22 THR A 43 8.259 -2.831 -3.883 1.00 0.25 H new ATOM 0 HG23 THR A 43 8.908 -1.322 -4.567 1.00 0.25 H new ATOM 473 N PHE A 44 7.491 -1.747 -1.106 1.00 0.14 N ATOM 474 CA PHE A 44 6.448 -2.341 -0.305 1.00 0.12 C ATOM 475 C PHE A 44 5.150 -2.374 -1.109 1.00 0.13 C ATOM 476 O PHE A 44 4.955 -1.556 -2.008 1.00 0.16 O ATOM 477 CB PHE A 44 6.292 -1.524 0.992 1.00 0.14 C ATOM 478 CG PHE A 44 4.879 -1.322 1.426 1.00 0.13 C ATOM 479 CD1 PHE A 44 4.188 -2.346 2.036 1.00 0.14 C ATOM 480 CD2 PHE A 44 4.251 -0.106 1.249 1.00 0.15 C ATOM 481 CE1 PHE A 44 2.895 -2.161 2.459 1.00 0.16 C ATOM 482 CE2 PHE A 44 2.959 0.083 1.675 1.00 0.17 C ATOM 483 CZ PHE A 44 2.250 -0.952 2.177 1.00 0.15 C ATOM 0 H PHE A 44 7.241 -0.856 -1.535 1.00 0.14 H new ATOM 0 HA PHE A 44 6.703 -3.367 -0.038 1.00 0.12 H new ATOM 0 HB2 PHE A 44 6.837 -2.026 1.791 1.00 0.14 H new ATOM 0 HB3 PHE A 44 6.759 -0.549 0.852 1.00 0.14 H new ATOM 0 HD1 PHE A 44 4.668 -3.302 2.183 1.00 0.14 H new ATOM 0 HD2 PHE A 44 4.781 0.705 0.771 1.00 0.15 H new ATOM 0 HE1 PHE A 44 2.382 -2.940 3.003 1.00 0.16 H new ATOM 0 HE2 PHE A 44 2.508 1.062 1.609 1.00 0.17 H new ATOM 0 HZ PHE A 44 1.191 -0.846 2.360 1.00 0.15 H new ATOM 493 N GLY A 45 4.276 -3.317 -0.790 1.00 0.13 N ATOM 494 CA GLY A 45 3.007 -3.417 -1.471 1.00 0.17 C ATOM 495 C GLY A 45 1.858 -3.457 -0.496 1.00 0.15 C ATOM 496 O GLY A 45 1.924 -4.161 0.510 1.00 0.15 O ATOM 0 H GLY A 45 4.427 -4.019 -0.065 1.00 0.13 H new ATOM 0 HA2 GLY A 45 2.886 -2.567 -2.143 1.00 0.17 H new ATOM 0 HA3 GLY A 45 2.994 -4.316 -2.088 1.00 0.17 H new ATOM 500 N VAL A 46 0.789 -2.738 -0.798 1.00 0.15 N ATOM 501 CA VAL A 46 -0.349 -2.669 0.107 1.00 0.15 C ATOM 502 C VAL A 46 -1.482 -3.494 -0.449 1.00 0.14 C ATOM 503 O VAL A 46 -1.570 -3.699 -1.660 1.00 0.19 O ATOM 504 CB VAL A 46 -0.905 -1.242 0.275 1.00 0.23 C ATOM 505 CG1 VAL A 46 -1.399 -1.030 1.694 1.00 0.80 C ATOM 506 CG2 VAL A 46 0.101 -0.184 -0.124 1.00 0.76 C ATOM 0 H VAL A 46 0.684 -2.197 -1.656 1.00 0.15 H new ATOM 0 HA VAL A 46 0.012 -3.031 1.070 1.00 0.15 H new ATOM 0 HB VAL A 46 -1.751 -1.136 -0.405 1.00 0.23 H new ATOM 0 HG11 VAL A 46 -1.789 -0.017 1.796 1.00 0.80 H new ATOM 0 HG12 VAL A 46 -2.190 -1.747 1.915 1.00 0.80 H new ATOM 0 HG13 VAL A 46 -0.574 -1.173 2.392 1.00 0.80 H new ATOM 0 HG21 VAL A 46 -0.337 0.805 0.012 1.00 0.76 H new ATOM 0 HG22 VAL A 46 0.991 -0.275 0.499 1.00 0.76 H new ATOM 0 HG23 VAL A 46 0.375 -0.319 -1.170 1.00 0.76 H new ATOM 516 N ARG A 47 -2.355 -3.955 0.417 1.00 0.15 N ATOM 517 CA ARG A 47 -3.554 -4.627 -0.007 1.00 0.18 C ATOM 518 C ARG A 47 -4.665 -4.240 0.950 1.00 0.15 C ATOM 519 O ARG A 47 -4.428 -4.076 2.148 1.00 0.19 O ATOM 520 CB ARG A 47 -3.352 -6.150 -0.052 1.00 0.33 C ATOM 521 CG ARG A 47 -2.825 -6.758 1.239 1.00 0.66 C ATOM 522 CD ARG A 47 -2.559 -8.247 1.083 1.00 1.02 C ATOM 523 NE ARG A 47 -1.496 -8.516 0.117 1.00 1.43 N ATOM 524 CZ ARG A 47 -1.580 -9.412 -0.863 1.00 1.85 C ATOM 525 NH1 ARG A 47 -2.685 -10.129 -1.035 1.00 1.99 N ATOM 526 NH2 ARG A 47 -0.546 -9.598 -1.669 1.00 2.62 N ATOM 0 H ARG A 47 -2.252 -3.874 1.429 1.00 0.15 H new ATOM 0 HA ARG A 47 -3.817 -4.323 -1.020 1.00 0.18 H new ATOM 0 HB2 ARG A 47 -4.303 -6.622 -0.299 1.00 0.33 H new ATOM 0 HB3 ARG A 47 -2.659 -6.388 -0.859 1.00 0.33 H new ATOM 0 HG2 ARG A 47 -1.906 -6.251 1.533 1.00 0.66 H new ATOM 0 HG3 ARG A 47 -3.547 -6.598 2.040 1.00 0.66 H new ATOM 0 HD2 ARG A 47 -2.285 -8.669 2.050 1.00 1.02 H new ATOM 0 HD3 ARG A 47 -3.474 -8.747 0.764 1.00 1.02 H new ATOM 0 HE ARG A 47 -0.632 -7.981 0.200 1.00 1.43 H new ATOM 0 HH11 ARG A 47 -3.482 -9.996 -0.412 1.00 1.99 H new ATOM 0 HH12 ARG A 47 -2.737 -10.813 -1.790 1.00 1.99 H new ATOM 0 HH21 ARG A 47 0.308 -9.056 -1.536 1.00 2.62 H new ATOM 0 HH22 ARG A 47 -0.603 -10.283 -2.422 1.00 2.62 H new ATOM 540 N VAL A 48 -5.851 -4.043 0.417 1.00 0.13 N ATOM 541 CA VAL A 48 -6.992 -3.644 1.225 1.00 0.13 C ATOM 542 C VAL A 48 -8.069 -4.718 1.176 1.00 0.12 C ATOM 543 O VAL A 48 -8.163 -5.456 0.196 1.00 0.13 O ATOM 544 CB VAL A 48 -7.579 -2.312 0.724 1.00 0.15 C ATOM 545 CG1 VAL A 48 -8.687 -1.828 1.639 1.00 0.24 C ATOM 546 CG2 VAL A 48 -6.496 -1.253 0.596 1.00 0.22 C ATOM 0 H VAL A 48 -6.055 -4.152 -0.576 1.00 0.13 H new ATOM 0 HA VAL A 48 -6.650 -3.515 2.252 1.00 0.13 H new ATOM 0 HB VAL A 48 -8.004 -2.488 -0.264 1.00 0.15 H new ATOM 0 HG11 VAL A 48 -9.084 -0.885 1.262 1.00 0.24 H new ATOM 0 HG12 VAL A 48 -9.484 -2.571 1.670 1.00 0.24 H new ATOM 0 HG13 VAL A 48 -8.290 -1.679 2.643 1.00 0.24 H new ATOM 0 HG21 VAL A 48 -6.938 -0.322 0.240 1.00 0.22 H new ATOM 0 HG22 VAL A 48 -6.033 -1.087 1.569 1.00 0.22 H new ATOM 0 HG23 VAL A 48 -5.740 -1.590 -0.113 1.00 0.22 H new ATOM 556 N ASN A 49 -8.876 -4.810 2.226 1.00 0.13 N ATOM 557 CA ASN A 49 -9.940 -5.797 2.269 1.00 0.15 C ATOM 558 C ASN A 49 -11.243 -5.173 1.793 1.00 0.16 C ATOM 559 O ASN A 49 -12.069 -4.706 2.578 1.00 0.18 O ATOM 560 CB ASN A 49 -10.094 -6.382 3.671 1.00 0.20 C ATOM 561 CG ASN A 49 -11.088 -7.529 3.713 1.00 0.66 C ATOM 562 OD1 ASN A 49 -11.317 -8.210 2.710 1.00 1.59 O ATOM 563 ND2 ASN A 49 -11.665 -7.770 4.877 1.00 1.21 N ATOM 0 H ASN A 49 -8.812 -4.216 3.053 1.00 0.13 H new ATOM 0 HA ASN A 49 -9.679 -6.618 1.601 1.00 0.15 H new ATOM 0 HB2 ASN A 49 -9.124 -6.732 4.024 1.00 0.20 H new ATOM 0 HB3 ASN A 49 -10.419 -5.598 4.355 1.00 0.20 H new ATOM 0 HD21 ASN A 49 -12.326 -8.542 4.969 1.00 1.21 H new ATOM 0 HD22 ASN A 49 -11.450 -7.184 5.684 1.00 1.21 H new ATOM 570 N THR A 50 -11.379 -5.163 0.488 1.00 0.17 N ATOM 571 CA THR A 50 -12.569 -4.627 -0.145 1.00 0.21 C ATOM 572 C THR A 50 -13.740 -5.553 0.114 1.00 0.25 C ATOM 573 O THR A 50 -13.731 -6.709 -0.285 1.00 0.33 O ATOM 574 CB THR A 50 -12.401 -4.406 -1.662 1.00 0.27 C ATOM 575 OG1 THR A 50 -12.054 -5.632 -2.322 1.00 0.31 O ATOM 576 CG2 THR A 50 -11.344 -3.350 -1.933 1.00 0.29 C ATOM 0 H THR A 50 -10.679 -5.521 -0.162 1.00 0.17 H new ATOM 0 HA THR A 50 -12.752 -3.647 0.295 1.00 0.21 H new ATOM 0 HB THR A 50 -13.355 -4.058 -2.059 1.00 0.27 H new ATOM 0 HG1 THR A 50 -11.178 -5.937 -2.006 1.00 0.31 H new ATOM 0 HG21 THR A 50 -11.239 -3.208 -3.009 1.00 0.29 H new ATOM 0 HG22 THR A 50 -11.642 -2.409 -1.470 1.00 0.29 H new ATOM 0 HG23 THR A 50 -10.391 -3.674 -1.515 1.00 0.29 H new ATOM 584 N SER A 51 -14.730 -5.047 0.832 1.00 0.25 N ATOM 585 CA SER A 51 -15.939 -5.804 1.113 1.00 0.30 C ATOM 586 C SER A 51 -16.539 -6.345 -0.186 1.00 0.33 C ATOM 587 O SER A 51 -17.200 -7.384 -0.196 1.00 0.42 O ATOM 588 CB SER A 51 -16.942 -4.910 1.847 1.00 0.35 C ATOM 589 OG SER A 51 -18.127 -5.611 2.178 1.00 1.32 O ATOM 0 H SER A 51 -14.719 -4.109 1.233 1.00 0.25 H new ATOM 0 HA SER A 51 -15.695 -6.654 1.750 1.00 0.30 H new ATOM 0 HB2 SER A 51 -16.484 -4.520 2.756 1.00 0.35 H new ATOM 0 HB3 SER A 51 -17.190 -4.052 1.222 1.00 0.35 H new ATOM 0 HG SER A 51 -18.743 -5.010 2.646 1.00 1.32 H new ATOM 595 N ASP A 52 -16.287 -5.626 -1.272 1.00 0.33 N ATOM 596 CA ASP A 52 -16.717 -6.023 -2.604 1.00 0.41 C ATOM 597 C ASP A 52 -16.074 -7.332 -3.068 1.00 0.31 C ATOM 598 O ASP A 52 -16.774 -8.280 -3.414 1.00 0.37 O ATOM 599 CB ASP A 52 -16.381 -4.921 -3.592 1.00 0.64 C ATOM 600 CG ASP A 52 -16.859 -3.559 -3.131 1.00 0.82 C ATOM 601 OD1 ASP A 52 -16.189 -2.947 -2.270 1.00 0.85 O ATOM 602 OD2 ASP A 52 -17.905 -3.092 -3.623 1.00 1.30 O ATOM 0 H ASP A 52 -15.774 -4.744 -1.252 1.00 0.33 H new ATOM 0 HA ASP A 52 -17.794 -6.188 -2.560 1.00 0.41 H new ATOM 0 HB2 ASP A 52 -15.302 -4.891 -3.744 1.00 0.64 H new ATOM 0 HB3 ASP A 52 -16.832 -5.153 -4.557 1.00 0.64 H new ATOM 607 N ARG A 53 -14.743 -7.391 -3.077 1.00 0.28 N ATOM 608 CA ARG A 53 -14.042 -8.528 -3.680 1.00 0.28 C ATOM 609 C ARG A 53 -13.107 -9.221 -2.688 1.00 0.24 C ATOM 610 O ARG A 53 -12.930 -10.441 -2.737 1.00 0.29 O ATOM 611 CB ARG A 53 -13.239 -8.067 -4.900 1.00 0.42 C ATOM 612 CG ARG A 53 -14.093 -7.476 -6.009 1.00 1.14 C ATOM 613 CD ARG A 53 -13.236 -6.995 -7.169 1.00 1.45 C ATOM 614 NE ARG A 53 -14.040 -6.426 -8.250 1.00 2.15 N ATOM 615 CZ ARG A 53 -13.566 -6.152 -9.467 1.00 2.81 C ATOM 616 NH1 ARG A 53 -12.291 -6.378 -9.752 1.00 3.05 N ATOM 617 NH2 ARG A 53 -14.367 -5.643 -10.395 1.00 3.68 N ATOM 0 H ARG A 53 -14.133 -6.676 -2.680 1.00 0.28 H new ATOM 0 HA ARG A 53 -14.801 -9.248 -3.984 1.00 0.28 H new ATOM 0 HB2 ARG A 53 -12.508 -7.324 -4.582 1.00 0.42 H new ATOM 0 HB3 ARG A 53 -12.680 -8.915 -5.297 1.00 0.42 H new ATOM 0 HG2 ARG A 53 -14.802 -8.225 -6.363 1.00 1.14 H new ATOM 0 HG3 ARG A 53 -14.678 -6.644 -5.617 1.00 1.14 H new ATOM 0 HD2 ARG A 53 -12.530 -6.246 -6.811 1.00 1.45 H new ATOM 0 HD3 ARG A 53 -12.649 -7.828 -7.555 1.00 1.45 H new ATOM 0 HE ARG A 53 -15.023 -6.226 -8.062 1.00 2.15 H new ATOM 0 HH11 ARG A 53 -11.670 -6.762 -9.040 1.00 3.05 H new ATOM 0 HH12 ARG A 53 -11.931 -6.168 -10.683 1.00 3.05 H new ATOM 0 HH21 ARG A 53 -15.347 -5.461 -10.179 1.00 3.68 H new ATOM 0 HH22 ARG A 53 -14.003 -5.434 -11.325 1.00 3.68 H new ATOM 631 N GLY A 54 -12.524 -8.448 -1.786 1.00 0.18 N ATOM 632 CA GLY A 54 -11.582 -8.990 -0.834 1.00 0.19 C ATOM 633 C GLY A 54 -10.235 -8.309 -0.908 1.00 0.17 C ATOM 634 O GLY A 54 -10.152 -7.120 -1.226 1.00 0.17 O ATOM 0 H GLY A 54 -12.689 -7.445 -1.697 1.00 0.18 H new ATOM 0 HA2 GLY A 54 -11.985 -8.884 0.173 1.00 0.19 H new ATOM 0 HA3 GLY A 54 -11.457 -10.057 -1.017 1.00 0.19 H new ATOM 638 N TRP A 55 -9.190 -9.056 -0.588 1.00 0.18 N ATOM 639 CA TRP A 55 -7.831 -8.555 -0.709 1.00 0.18 C ATOM 640 C TRP A 55 -7.564 -8.030 -2.116 1.00 0.19 C ATOM 641 O TRP A 55 -7.636 -8.776 -3.095 1.00 0.24 O ATOM 642 CB TRP A 55 -6.814 -9.643 -0.363 1.00 0.24 C ATOM 643 CG TRP A 55 -6.482 -9.732 1.099 1.00 0.26 C ATOM 644 CD1 TRP A 55 -6.413 -10.865 1.857 1.00 0.35 C ATOM 645 CD2 TRP A 55 -6.165 -8.647 1.979 1.00 0.24 C ATOM 646 NE1 TRP A 55 -6.055 -10.551 3.146 1.00 0.39 N ATOM 647 CE2 TRP A 55 -5.900 -9.195 3.245 1.00 0.32 C ATOM 648 CE3 TRP A 55 -6.074 -7.268 1.819 1.00 0.18 C ATOM 649 CZ2 TRP A 55 -5.549 -8.406 4.338 1.00 0.34 C ATOM 650 CZ3 TRP A 55 -5.728 -6.491 2.906 1.00 0.19 C ATOM 651 CH2 TRP A 55 -5.467 -7.058 4.148 1.00 0.27 C ATOM 0 H TRP A 55 -9.258 -10.013 -0.242 1.00 0.18 H new ATOM 0 HA TRP A 55 -7.722 -7.733 -0.002 1.00 0.18 H new ATOM 0 HB2 TRP A 55 -7.202 -10.606 -0.695 1.00 0.24 H new ATOM 0 HB3 TRP A 55 -5.897 -9.458 -0.922 1.00 0.24 H new ATOM 0 HD1 TRP A 55 -6.611 -11.863 1.496 1.00 0.35 H new ATOM 0 HE1 TRP A 55 -5.926 -11.220 3.905 1.00 0.39 H new ATOM 0 HE3 TRP A 55 -6.271 -6.813 0.860 1.00 0.18 H new ATOM 0 HZ2 TRP A 55 -5.349 -8.847 5.303 1.00 0.34 H new ATOM 0 HZ3 TRP A 55 -5.659 -5.420 2.789 1.00 0.19 H new ATOM 0 HH2 TRP A 55 -5.195 -6.421 4.976 1.00 0.27 H new ATOM 662 N THR A 56 -7.271 -6.743 -2.199 1.00 0.18 N ATOM 663 CA THR A 56 -6.988 -6.094 -3.470 1.00 0.22 C ATOM 664 C THR A 56 -5.684 -6.595 -4.071 1.00 0.26 C ATOM 665 O THR A 56 -4.915 -7.310 -3.417 1.00 0.36 O ATOM 666 CB THR A 56 -6.888 -4.566 -3.303 1.00 0.22 C ATOM 667 OG1 THR A 56 -5.906 -4.244 -2.308 1.00 0.22 O ATOM 668 CG2 THR A 56 -8.226 -3.972 -2.908 1.00 0.24 C ATOM 0 H THR A 56 -7.222 -6.121 -1.392 1.00 0.18 H new ATOM 0 HA THR A 56 -7.815 -6.340 -4.136 1.00 0.22 H new ATOM 0 HB THR A 56 -6.590 -4.140 -4.261 1.00 0.22 H new ATOM 0 HG1 THR A 56 -5.847 -3.271 -2.209 1.00 0.22 H new ATOM 0 HG21 THR A 56 -8.126 -2.892 -2.797 1.00 0.24 H new ATOM 0 HG22 THR A 56 -8.963 -4.191 -3.680 1.00 0.24 H new ATOM 0 HG23 THR A 56 -8.552 -4.405 -1.962 1.00 0.24 H new ATOM 676 N ASP A 57 -5.437 -6.223 -5.317 1.00 0.30 N ATOM 677 CA ASP A 57 -4.160 -6.498 -5.946 1.00 0.34 C ATOM 678 C ASP A 57 -3.095 -5.711 -5.216 1.00 0.23 C ATOM 679 O ASP A 57 -3.233 -4.497 -5.033 1.00 0.35 O ATOM 680 CB ASP A 57 -4.168 -6.103 -7.422 1.00 0.49 C ATOM 681 CG ASP A 57 -5.267 -6.784 -8.207 1.00 0.93 C ATOM 682 OD1 ASP A 57 -5.059 -7.934 -8.647 1.00 1.84 O ATOM 683 OD2 ASP A 57 -6.340 -6.174 -8.395 1.00 0.98 O ATOM 0 H ASP A 57 -6.105 -5.730 -5.910 1.00 0.30 H new ATOM 0 HA ASP A 57 -3.959 -7.568 -5.891 1.00 0.34 H new ATOM 0 HB2 ASP A 57 -4.286 -5.022 -7.503 1.00 0.49 H new ATOM 0 HB3 ASP A 57 -3.204 -6.352 -7.865 1.00 0.49 H new ATOM 688 N GLU A 58 -2.059 -6.401 -4.778 1.00 0.27 N ATOM 689 CA GLU A 58 -1.019 -5.784 -3.980 1.00 0.27 C ATOM 690 C GLU A 58 -0.381 -4.636 -4.736 1.00 0.23 C ATOM 691 O GLU A 58 0.260 -4.823 -5.772 1.00 0.28 O ATOM 692 CB GLU A 58 0.032 -6.806 -3.582 1.00 0.42 C ATOM 693 CG GLU A 58 1.037 -6.289 -2.569 1.00 0.44 C ATOM 694 CD GLU A 58 1.815 -7.405 -1.911 1.00 0.67 C ATOM 695 OE1 GLU A 58 2.818 -7.863 -2.491 1.00 0.83 O ATOM 696 OE2 GLU A 58 1.406 -7.849 -0.819 1.00 1.00 O ATOM 0 H GLU A 58 -1.916 -7.394 -4.963 1.00 0.27 H new ATOM 0 HA GLU A 58 -1.475 -5.391 -3.071 1.00 0.27 H new ATOM 0 HB2 GLU A 58 -0.466 -7.684 -3.170 1.00 0.42 H new ATOM 0 HB3 GLU A 58 0.565 -7.132 -4.475 1.00 0.42 H new ATOM 0 HG2 GLU A 58 1.730 -5.608 -3.063 1.00 0.44 H new ATOM 0 HG3 GLU A 58 0.515 -5.713 -1.805 1.00 0.44 H new ATOM 703 N CYS A 59 -0.573 -3.452 -4.208 1.00 0.19 N ATOM 704 CA CYS A 59 -0.084 -2.248 -4.840 1.00 0.20 C ATOM 705 C CYS A 59 1.342 -1.985 -4.401 1.00 0.17 C ATOM 706 O CYS A 59 1.585 -1.430 -3.329 1.00 0.17 O ATOM 707 CB CYS A 59 -0.983 -1.065 -4.483 1.00 0.27 C ATOM 708 SG CYS A 59 -2.724 -1.333 -4.888 1.00 0.36 S ATOM 0 H CYS A 59 -1.070 -3.294 -3.332 1.00 0.19 H new ATOM 0 HA CYS A 59 -0.100 -2.377 -5.922 1.00 0.20 H new ATOM 0 HB2 CYS A 59 -0.894 -0.860 -3.416 1.00 0.27 H new ATOM 0 HB3 CYS A 59 -0.628 -0.178 -5.008 1.00 0.27 H new ATOM 0 HG CYS A 59 -2.967 -2.609 -4.936 1.00 0.36 H new ATOM 714 N ILE A 60 2.276 -2.408 -5.232 1.00 0.18 N ATOM 715 CA ILE A 60 3.682 -2.215 -4.973 1.00 0.16 C ATOM 716 C ILE A 60 4.067 -0.778 -5.292 1.00 0.16 C ATOM 717 O ILE A 60 3.895 -0.320 -6.425 1.00 0.18 O ATOM 718 CB ILE A 60 4.527 -3.176 -5.835 1.00 0.21 C ATOM 719 CG1 ILE A 60 4.129 -4.633 -5.580 1.00 0.44 C ATOM 720 CG2 ILE A 60 6.005 -2.973 -5.566 1.00 0.27 C ATOM 721 CD1 ILE A 60 4.567 -5.148 -4.234 1.00 0.74 C ATOM 0 H ILE A 60 2.076 -2.895 -6.106 1.00 0.18 H new ATOM 0 HA ILE A 60 3.875 -2.424 -3.921 1.00 0.16 H new ATOM 0 HB ILE A 60 4.332 -2.950 -6.883 1.00 0.21 H new ATOM 0 HG12 ILE A 60 3.046 -4.725 -5.661 1.00 0.44 H new ATOM 0 HG13 ILE A 60 4.561 -5.261 -6.359 1.00 0.44 H new ATOM 0 HG21 ILE A 60 6.585 -3.660 -6.183 1.00 0.27 H new ATOM 0 HG22 ILE A 60 6.281 -1.947 -5.807 1.00 0.27 H new ATOM 0 HG23 ILE A 60 6.213 -3.167 -4.514 1.00 0.27 H new ATOM 0 HD11 ILE A 60 4.252 -6.185 -4.121 1.00 0.74 H new ATOM 0 HD12 ILE A 60 5.653 -5.088 -4.157 1.00 0.74 H new ATOM 0 HD13 ILE A 60 4.114 -4.544 -3.448 1.00 0.74 H new ATOM 733 N GLY A 61 4.572 -0.074 -4.294 1.00 0.16 N ATOM 734 CA GLY A 61 4.962 1.305 -4.485 1.00 0.20 C ATOM 735 C GLY A 61 6.331 1.430 -5.114 1.00 0.21 C ATOM 736 O GLY A 61 6.878 0.457 -5.637 1.00 0.23 O ATOM 0 H GLY A 61 4.719 -0.434 -3.351 1.00 0.16 H new ATOM 0 HA2 GLY A 61 4.227 1.804 -5.116 1.00 0.20 H new ATOM 0 HA3 GLY A 61 4.958 1.818 -3.524 1.00 0.20 H new ATOM 740 N GLU A 62 6.886 2.622 -5.060 1.00 0.27 N ATOM 741 CA GLU A 62 8.197 2.878 -5.621 1.00 0.31 C ATOM 742 C GLU A 62 9.252 2.692 -4.538 1.00 0.25 C ATOM 743 O GLU A 62 9.005 3.010 -3.378 1.00 0.29 O ATOM 744 CB GLU A 62 8.244 4.297 -6.187 1.00 0.47 C ATOM 745 CG GLU A 62 7.168 4.553 -7.229 1.00 0.79 C ATOM 746 CD GLU A 62 7.186 5.969 -7.761 1.00 1.07 C ATOM 747 OE1 GLU A 62 7.892 6.224 -8.761 1.00 1.37 O ATOM 748 OE2 GLU A 62 6.489 6.832 -7.189 1.00 1.32 O ATOM 0 H GLU A 62 6.446 3.436 -4.630 1.00 0.27 H new ATOM 0 HA GLU A 62 8.399 2.177 -6.431 1.00 0.31 H new ATOM 0 HB2 GLU A 62 8.131 5.012 -5.372 1.00 0.47 H new ATOM 0 HB3 GLU A 62 9.223 4.473 -6.632 1.00 0.47 H new ATOM 0 HG2 GLU A 62 7.300 3.858 -8.058 1.00 0.79 H new ATOM 0 HG3 GLU A 62 6.191 4.347 -6.792 1.00 0.79 H new ATOM 755 N PRO A 63 10.419 2.128 -4.893 1.00 0.24 N ATOM 756 CA PRO A 63 11.524 1.933 -3.949 1.00 0.24 C ATOM 757 C PRO A 63 11.938 3.240 -3.277 1.00 0.21 C ATOM 758 O PRO A 63 12.437 4.155 -3.933 1.00 0.24 O ATOM 759 CB PRO A 63 12.660 1.398 -4.826 1.00 0.32 C ATOM 760 CG PRO A 63 11.982 0.804 -6.011 1.00 0.51 C ATOM 761 CD PRO A 63 10.743 1.623 -6.237 1.00 0.30 C ATOM 0 HA PRO A 63 11.252 1.262 -3.134 1.00 0.24 H new ATOM 0 HB2 PRO A 63 13.342 2.196 -5.120 1.00 0.32 H new ATOM 0 HB3 PRO A 63 13.252 0.653 -4.295 1.00 0.32 H new ATOM 0 HG2 PRO A 63 12.632 0.831 -6.886 1.00 0.51 H new ATOM 0 HG3 PRO A 63 11.731 -0.242 -5.833 1.00 0.51 H new ATOM 0 HD2 PRO A 63 10.922 2.437 -6.940 1.00 0.30 H new ATOM 0 HD3 PRO A 63 9.932 1.021 -6.646 1.00 0.30 H new ATOM 769 N MET A 64 11.735 3.316 -1.971 1.00 0.19 N ATOM 770 CA MET A 64 11.971 4.547 -1.222 1.00 0.20 C ATOM 771 C MET A 64 13.050 4.318 -0.174 1.00 0.21 C ATOM 772 O MET A 64 13.056 3.285 0.484 1.00 0.26 O ATOM 773 CB MET A 64 10.686 5.016 -0.543 1.00 0.24 C ATOM 774 CG MET A 64 9.539 5.249 -1.507 1.00 0.32 C ATOM 775 SD MET A 64 9.892 6.515 -2.742 1.00 0.62 S ATOM 776 CE MET A 64 9.872 7.985 -1.727 1.00 0.67 C ATOM 0 H MET A 64 11.405 2.536 -1.402 1.00 0.19 H new ATOM 0 HA MET A 64 12.301 5.318 -1.919 1.00 0.20 H new ATOM 0 HB2 MET A 64 10.384 4.273 0.195 1.00 0.24 H new ATOM 0 HB3 MET A 64 10.888 5.940 -0.002 1.00 0.24 H new ATOM 0 HG2 MET A 64 9.303 4.313 -2.013 1.00 0.32 H new ATOM 0 HG3 MET A 64 8.652 5.539 -0.943 1.00 0.32 H new ATOM 0 HE1 MET A 64 9.318 8.772 -2.238 1.00 0.67 H new ATOM 0 HE2 MET A 64 9.392 7.763 -0.774 1.00 0.67 H new ATOM 0 HE3 MET A 64 10.894 8.318 -1.549 1.00 0.67 H new ATOM 786 N PRO A 65 13.966 5.277 0.011 1.00 0.23 N ATOM 787 CA PRO A 65 15.109 5.117 0.923 1.00 0.26 C ATOM 788 C PRO A 65 14.738 5.229 2.407 1.00 0.25 C ATOM 789 O PRO A 65 15.621 5.317 3.264 1.00 0.27 O ATOM 790 CB PRO A 65 16.032 6.265 0.515 1.00 0.31 C ATOM 791 CG PRO A 65 15.113 7.318 0.003 1.00 0.32 C ATOM 792 CD PRO A 65 13.974 6.590 -0.660 1.00 0.29 C ATOM 0 HA PRO A 65 15.551 4.124 0.837 1.00 0.26 H new ATOM 0 HB2 PRO A 65 16.616 6.625 1.362 1.00 0.31 H new ATOM 0 HB3 PRO A 65 16.742 5.951 -0.251 1.00 0.31 H new ATOM 0 HG2 PRO A 65 14.752 7.949 0.815 1.00 0.32 H new ATOM 0 HG3 PRO A 65 15.624 7.971 -0.705 1.00 0.32 H new ATOM 0 HD2 PRO A 65 13.029 7.116 -0.524 1.00 0.29 H new ATOM 0 HD3 PRO A 65 14.132 6.491 -1.734 1.00 0.29 H new ATOM 800 N SER A 66 13.444 5.213 2.709 1.00 0.23 N ATOM 801 CA SER A 66 12.964 5.305 4.083 1.00 0.24 C ATOM 802 C SER A 66 11.605 4.606 4.193 1.00 0.22 C ATOM 803 O SER A 66 10.748 4.752 3.320 1.00 0.20 O ATOM 804 CB SER A 66 12.847 6.774 4.506 1.00 0.29 C ATOM 805 OG SER A 66 14.094 7.442 4.404 1.00 1.30 O ATOM 0 H SER A 66 12.702 5.136 2.013 1.00 0.23 H new ATOM 0 HA SER A 66 13.674 4.814 4.748 1.00 0.24 H new ATOM 0 HB2 SER A 66 12.111 7.277 3.880 1.00 0.29 H new ATOM 0 HB3 SER A 66 12.485 6.831 5.532 1.00 0.29 H new ATOM 0 HG SER A 66 13.988 8.377 4.679 1.00 1.30 H new ATOM 811 N VAL A 67 11.429 3.846 5.273 1.00 0.25 N ATOM 812 CA VAL A 67 10.280 2.946 5.419 1.00 0.26 C ATOM 813 C VAL A 67 8.947 3.685 5.515 1.00 0.25 C ATOM 814 O VAL A 67 7.919 3.172 5.070 1.00 0.29 O ATOM 815 CB VAL A 67 10.427 2.018 6.648 1.00 0.37 C ATOM 816 CG1 VAL A 67 11.597 1.065 6.470 1.00 1.14 C ATOM 817 CG2 VAL A 67 10.589 2.825 7.928 1.00 1.08 C ATOM 0 H VAL A 67 12.071 3.834 6.066 1.00 0.25 H new ATOM 0 HA VAL A 67 10.273 2.348 4.508 1.00 0.26 H new ATOM 0 HB VAL A 67 9.513 1.430 6.730 1.00 0.37 H new ATOM 0 HG11 VAL A 67 11.680 0.423 7.347 1.00 1.14 H new ATOM 0 HG12 VAL A 67 11.434 0.451 5.584 1.00 1.14 H new ATOM 0 HG13 VAL A 67 12.517 1.637 6.351 1.00 1.14 H new ATOM 0 HG21 VAL A 67 10.690 2.147 8.775 1.00 1.08 H new ATOM 0 HG22 VAL A 67 11.480 3.449 7.854 1.00 1.08 H new ATOM 0 HG23 VAL A 67 9.713 3.458 8.072 1.00 1.08 H new ATOM 827 N LYS A 68 8.956 4.881 6.090 1.00 0.29 N ATOM 828 CA LYS A 68 7.724 5.640 6.273 1.00 0.32 C ATOM 829 C LYS A 68 7.179 6.137 4.941 1.00 0.30 C ATOM 830 O LYS A 68 5.977 6.058 4.683 1.00 0.33 O ATOM 831 CB LYS A 68 7.943 6.823 7.218 1.00 0.41 C ATOM 832 CG LYS A 68 8.185 6.414 8.659 1.00 1.12 C ATOM 833 CD LYS A 68 8.311 7.628 9.563 1.00 1.56 C ATOM 834 CE LYS A 68 8.425 7.224 11.021 1.00 2.37 C ATOM 835 NZ LYS A 68 7.254 6.426 11.470 1.00 2.82 N ATOM 0 H LYS A 68 9.796 5.344 6.436 1.00 0.29 H new ATOM 0 HA LYS A 68 6.992 4.966 6.718 1.00 0.32 H new ATOM 0 HB2 LYS A 68 8.795 7.405 6.866 1.00 0.41 H new ATOM 0 HB3 LYS A 68 7.072 7.477 7.176 1.00 0.41 H new ATOM 0 HG2 LYS A 68 7.364 5.785 9.004 1.00 1.12 H new ATOM 0 HG3 LYS A 68 9.094 5.815 8.722 1.00 1.12 H new ATOM 0 HD2 LYS A 68 9.188 8.208 9.275 1.00 1.56 H new ATOM 0 HD3 LYS A 68 7.443 8.274 9.430 1.00 1.56 H new ATOM 0 HE2 LYS A 68 9.336 6.644 11.166 1.00 2.37 H new ATOM 0 HE3 LYS A 68 8.514 8.117 11.639 1.00 2.37 H new ATOM 0 HZ1 LYS A 68 7.200 6.443 12.508 1.00 2.82 H new ATOM 0 HZ2 LYS A 68 6.384 6.833 11.072 1.00 2.82 H new ATOM 0 HZ3 LYS A 68 7.358 5.444 11.144 1.00 2.82 H new ATOM 849 N LYS A 69 8.069 6.626 4.085 1.00 0.29 N ATOM 850 CA LYS A 69 7.661 7.158 2.793 1.00 0.32 C ATOM 851 C LYS A 69 7.449 6.028 1.794 1.00 0.24 C ATOM 852 O LYS A 69 6.793 6.209 0.770 1.00 0.24 O ATOM 853 CB LYS A 69 8.675 8.172 2.262 1.00 0.47 C ATOM 854 CG LYS A 69 10.106 7.683 2.309 1.00 0.57 C ATOM 855 CD LYS A 69 11.073 8.687 1.696 1.00 0.45 C ATOM 856 CE LYS A 69 11.091 10.004 2.457 1.00 0.90 C ATOM 857 NZ LYS A 69 12.044 10.974 1.857 1.00 1.36 N ATOM 0 H LYS A 69 9.073 6.665 4.262 1.00 0.29 H new ATOM 0 HA LYS A 69 6.714 7.681 2.929 1.00 0.32 H new ATOM 0 HB2 LYS A 69 8.420 8.423 1.232 1.00 0.47 H new ATOM 0 HB3 LYS A 69 8.595 9.091 2.843 1.00 0.47 H new ATOM 0 HG2 LYS A 69 10.390 7.492 3.344 1.00 0.57 H new ATOM 0 HG3 LYS A 69 10.183 6.735 1.777 1.00 0.57 H new ATOM 0 HD2 LYS A 69 12.077 8.262 1.684 1.00 0.45 H new ATOM 0 HD3 LYS A 69 10.793 8.872 0.659 1.00 0.45 H new ATOM 0 HE2 LYS A 69 10.090 10.434 2.463 1.00 0.90 H new ATOM 0 HE3 LYS A 69 11.365 9.820 3.496 1.00 0.90 H new ATOM 0 HZ1 LYS A 69 12.028 11.859 2.403 1.00 1.36 H new ATOM 0 HZ2 LYS A 69 13.004 10.574 1.874 1.00 1.36 H new ATOM 0 HZ3 LYS A 69 11.768 11.169 0.873 1.00 1.36 H new ATOM 871 N ALA A 70 8.017 4.860 2.093 1.00 0.21 N ATOM 872 CA ALA A 70 7.764 3.665 1.301 1.00 0.19 C ATOM 873 C ALA A 70 6.279 3.333 1.306 1.00 0.16 C ATOM 874 O ALA A 70 5.646 3.260 0.249 1.00 0.17 O ATOM 875 CB ALA A 70 8.575 2.490 1.831 1.00 0.21 C ATOM 0 H ALA A 70 8.654 4.720 2.877 1.00 0.21 H new ATOM 0 HA ALA A 70 8.073 3.859 0.274 1.00 0.19 H new ATOM 0 HB1 ALA A 70 8.373 1.606 1.226 1.00 0.21 H new ATOM 0 HB2 ALA A 70 9.637 2.729 1.780 1.00 0.21 H new ATOM 0 HB3 ALA A 70 8.296 2.293 2.866 1.00 0.21 H new ATOM 881 N LYS A 71 5.722 3.134 2.504 1.00 0.15 N ATOM 882 CA LYS A 71 4.294 2.897 2.667 1.00 0.17 C ATOM 883 C LYS A 71 3.485 4.037 2.059 1.00 0.16 C ATOM 884 O LYS A 71 2.507 3.802 1.349 1.00 0.17 O ATOM 885 CB LYS A 71 3.949 2.730 4.150 1.00 0.29 C ATOM 886 CG LYS A 71 4.657 1.553 4.808 1.00 0.92 C ATOM 887 CD LYS A 71 4.240 1.377 6.262 1.00 1.29 C ATOM 888 CE LYS A 71 4.589 2.595 7.102 1.00 1.99 C ATOM 889 NZ LYS A 71 4.229 2.415 8.533 1.00 2.42 N ATOM 0 H LYS A 71 6.247 3.133 3.378 1.00 0.15 H new ATOM 0 HA LYS A 71 4.036 1.977 2.142 1.00 0.17 H new ATOM 0 HB2 LYS A 71 4.211 3.645 4.681 1.00 0.29 H new ATOM 0 HB3 LYS A 71 2.872 2.599 4.252 1.00 0.29 H new ATOM 0 HG2 LYS A 71 4.435 0.641 4.254 1.00 0.92 H new ATOM 0 HG3 LYS A 71 5.735 1.703 4.756 1.00 0.92 H new ATOM 0 HD2 LYS A 71 3.166 1.196 6.313 1.00 1.29 H new ATOM 0 HD3 LYS A 71 4.731 0.497 6.677 1.00 1.29 H new ATOM 0 HE2 LYS A 71 5.657 2.796 7.021 1.00 1.99 H new ATOM 0 HE3 LYS A 71 4.070 3.468 6.706 1.00 1.99 H new ATOM 0 HZ1 LYS A 71 4.486 3.271 9.066 1.00 2.42 H new ATOM 0 HZ2 LYS A 71 3.206 2.250 8.615 1.00 2.42 H new ATOM 0 HZ3 LYS A 71 4.744 1.599 8.920 1.00 2.42 H new ATOM 903 N ASP A 72 3.906 5.265 2.346 1.00 0.19 N ATOM 904 CA ASP A 72 3.285 6.461 1.770 1.00 0.24 C ATOM 905 C ASP A 72 3.147 6.354 0.253 1.00 0.22 C ATOM 906 O ASP A 72 2.065 6.578 -0.292 1.00 0.23 O ATOM 907 CB ASP A 72 4.102 7.706 2.122 1.00 0.32 C ATOM 908 CG ASP A 72 3.559 8.963 1.470 1.00 1.06 C ATOM 909 OD1 ASP A 72 2.587 9.544 2.000 1.00 0.99 O ATOM 910 OD2 ASP A 72 4.095 9.375 0.417 1.00 2.01 O ATOM 0 H ASP A 72 4.681 5.462 2.979 1.00 0.19 H new ATOM 0 HA ASP A 72 2.286 6.545 2.197 1.00 0.24 H new ATOM 0 HB2 ASP A 72 4.110 7.837 3.204 1.00 0.32 H new ATOM 0 HB3 ASP A 72 5.136 7.557 1.811 1.00 0.32 H new ATOM 915 N SER A 73 4.238 6.000 -0.417 1.00 0.21 N ATOM 916 CA SER A 73 4.261 5.896 -1.870 1.00 0.24 C ATOM 917 C SER A 73 3.232 4.885 -2.379 1.00 0.20 C ATOM 918 O SER A 73 2.462 5.176 -3.296 1.00 0.24 O ATOM 919 CB SER A 73 5.675 5.499 -2.325 1.00 0.30 C ATOM 920 OG SER A 73 5.777 5.430 -3.737 1.00 1.14 O ATOM 0 H SER A 73 5.127 5.778 0.030 1.00 0.21 H new ATOM 0 HA SER A 73 3.997 6.866 -2.292 1.00 0.24 H new ATOM 0 HB2 SER A 73 6.395 6.223 -1.944 1.00 0.30 H new ATOM 0 HB3 SER A 73 5.937 4.532 -1.895 1.00 0.30 H new ATOM 0 HG SER A 73 6.636 5.805 -4.022 1.00 1.14 H new ATOM 926 N ALA A 74 3.204 3.709 -1.769 1.00 0.16 N ATOM 927 CA ALA A 74 2.301 2.653 -2.210 1.00 0.17 C ATOM 928 C ALA A 74 0.843 3.029 -1.938 1.00 0.16 C ATOM 929 O ALA A 74 -0.052 2.726 -2.726 1.00 0.17 O ATOM 930 CB ALA A 74 2.654 1.351 -1.519 1.00 0.18 C ATOM 0 H ALA A 74 3.791 3.462 -0.973 1.00 0.16 H new ATOM 0 HA ALA A 74 2.417 2.525 -3.286 1.00 0.17 H new ATOM 0 HB1 ALA A 74 1.975 0.566 -1.853 1.00 0.18 H new ATOM 0 HB2 ALA A 74 3.679 1.074 -1.766 1.00 0.18 H new ATOM 0 HB3 ALA A 74 2.562 1.475 -0.440 1.00 0.18 H new ATOM 936 N ALA A 75 0.624 3.695 -0.810 1.00 0.18 N ATOM 937 CA ALA A 75 -0.705 4.160 -0.419 1.00 0.21 C ATOM 938 C ALA A 75 -1.287 5.130 -1.443 1.00 0.21 C ATOM 939 O ALA A 75 -2.499 5.187 -1.613 1.00 0.24 O ATOM 940 CB ALA A 75 -0.655 4.803 0.957 1.00 0.26 C ATOM 0 H ALA A 75 1.359 3.928 -0.142 1.00 0.18 H new ATOM 0 HA ALA A 75 -1.363 3.292 -0.380 1.00 0.21 H new ATOM 0 HB1 ALA A 75 -1.652 5.145 1.235 1.00 0.26 H new ATOM 0 HB2 ALA A 75 -0.305 4.073 1.687 1.00 0.26 H new ATOM 0 HB3 ALA A 75 0.027 5.653 0.937 1.00 0.26 H new ATOM 946 N VAL A 76 -0.436 5.887 -2.140 1.00 0.21 N ATOM 947 CA VAL A 76 -0.903 6.800 -3.181 1.00 0.25 C ATOM 948 C VAL A 76 -1.507 6.007 -4.337 1.00 0.20 C ATOM 949 O VAL A 76 -2.465 6.445 -4.978 1.00 0.21 O ATOM 950 CB VAL A 76 0.241 7.698 -3.707 1.00 0.36 C ATOM 951 CG1 VAL A 76 -0.272 8.674 -4.753 1.00 0.77 C ATOM 952 CG2 VAL A 76 0.905 8.448 -2.562 1.00 0.83 C ATOM 0 H VAL A 76 0.575 5.885 -2.002 1.00 0.21 H new ATOM 0 HA VAL A 76 -1.663 7.445 -2.740 1.00 0.25 H new ATOM 0 HB VAL A 76 0.985 7.054 -4.177 1.00 0.36 H new ATOM 0 HG11 VAL A 76 0.552 9.294 -5.107 1.00 0.77 H new ATOM 0 HG12 VAL A 76 -0.695 8.120 -5.591 1.00 0.77 H new ATOM 0 HG13 VAL A 76 -1.041 9.309 -4.312 1.00 0.77 H new ATOM 0 HG21 VAL A 76 1.707 9.074 -2.954 1.00 0.83 H new ATOM 0 HG22 VAL A 76 0.167 9.075 -2.061 1.00 0.83 H new ATOM 0 HG23 VAL A 76 1.317 7.733 -1.850 1.00 0.83 H new ATOM 962 N LEU A 77 -0.959 4.824 -4.575 1.00 0.19 N ATOM 963 CA LEU A 77 -1.472 3.933 -5.601 1.00 0.21 C ATOM 964 C LEU A 77 -2.774 3.303 -5.123 1.00 0.22 C ATOM 965 O LEU A 77 -3.670 3.004 -5.914 1.00 0.28 O ATOM 966 CB LEU A 77 -0.439 2.852 -5.911 1.00 0.26 C ATOM 967 CG LEU A 77 0.932 3.373 -6.349 1.00 0.32 C ATOM 968 CD1 LEU A 77 1.901 2.222 -6.548 1.00 0.39 C ATOM 969 CD2 LEU A 77 0.808 4.187 -7.625 1.00 0.39 C ATOM 0 H LEU A 77 -0.154 4.459 -4.067 1.00 0.19 H new ATOM 0 HA LEU A 77 -1.667 4.499 -6.512 1.00 0.21 H new ATOM 0 HB2 LEU A 77 -0.309 2.231 -5.025 1.00 0.26 H new ATOM 0 HB3 LEU A 77 -0.834 2.208 -6.697 1.00 0.26 H new ATOM 0 HG LEU A 77 1.321 4.019 -5.562 1.00 0.32 H new ATOM 0 HD11 LEU A 77 2.870 2.612 -6.859 1.00 0.39 H new ATOM 0 HD12 LEU A 77 2.014 1.675 -5.612 1.00 0.39 H new ATOM 0 HD13 LEU A 77 1.516 1.551 -7.316 1.00 0.39 H new ATOM 0 HD21 LEU A 77 1.792 4.550 -7.922 1.00 0.39 H new ATOM 0 HD22 LEU A 77 0.397 3.561 -8.417 1.00 0.39 H new ATOM 0 HD23 LEU A 77 0.146 5.035 -7.453 1.00 0.39 H new ATOM 981 N LEU A 78 -2.867 3.124 -3.810 1.00 0.22 N ATOM 982 CA LEU A 78 -4.074 2.630 -3.172 1.00 0.27 C ATOM 983 C LEU A 78 -5.225 3.592 -3.409 1.00 0.27 C ATOM 984 O LEU A 78 -6.346 3.180 -3.700 1.00 0.29 O ATOM 985 CB LEU A 78 -3.833 2.483 -1.670 1.00 0.36 C ATOM 986 CG LEU A 78 -3.426 1.096 -1.176 1.00 0.35 C ATOM 987 CD1 LEU A 78 -3.593 1.032 0.331 1.00 0.77 C ATOM 988 CD2 LEU A 78 -4.241 -0.001 -1.852 1.00 0.81 C ATOM 0 H LEU A 78 -2.105 3.319 -3.160 1.00 0.22 H new ATOM 0 HA LEU A 78 -4.329 1.661 -3.600 1.00 0.27 H new ATOM 0 HB2 LEU A 78 -3.056 3.190 -1.379 1.00 0.36 H new ATOM 0 HB3 LEU A 78 -4.744 2.777 -1.148 1.00 0.36 H new ATOM 0 HG LEU A 78 -2.381 0.928 -1.436 1.00 0.35 H new ATOM 0 HD11 LEU A 78 -3.304 0.043 0.687 1.00 0.77 H new ATOM 0 HD12 LEU A 78 -2.961 1.786 0.799 1.00 0.77 H new ATOM 0 HD13 LEU A 78 -4.635 1.220 0.590 1.00 0.77 H new ATOM 0 HD21 LEU A 78 -3.924 -0.974 -1.476 1.00 0.81 H new ATOM 0 HD22 LEU A 78 -5.299 0.145 -1.634 1.00 0.81 H new ATOM 0 HD23 LEU A 78 -4.083 0.040 -2.930 1.00 0.81 H new ATOM 1000 N LEU A 79 -4.923 4.874 -3.282 1.00 0.30 N ATOM 1001 CA LEU A 79 -5.906 5.923 -3.472 1.00 0.38 C ATOM 1002 C LEU A 79 -6.517 5.854 -4.866 1.00 0.34 C ATOM 1003 O LEU A 79 -7.706 6.111 -5.043 1.00 0.37 O ATOM 1004 CB LEU A 79 -5.249 7.284 -3.248 1.00 0.48 C ATOM 1005 CG LEU A 79 -4.405 7.402 -1.976 1.00 0.68 C ATOM 1006 CD1 LEU A 79 -3.972 8.840 -1.749 1.00 1.61 C ATOM 1007 CD2 LEU A 79 -5.159 6.863 -0.770 1.00 1.08 C ATOM 0 H LEU A 79 -3.991 5.214 -3.045 1.00 0.30 H new ATOM 0 HA LEU A 79 -6.709 5.784 -2.748 1.00 0.38 H new ATOM 0 HB2 LEU A 79 -4.616 7.509 -4.106 1.00 0.48 H new ATOM 0 HB3 LEU A 79 -6.029 8.045 -3.219 1.00 0.48 H new ATOM 0 HG LEU A 79 -3.509 6.796 -2.107 1.00 0.68 H new ATOM 0 HD11 LEU A 79 -3.374 8.901 -0.840 1.00 1.61 H new ATOM 0 HD12 LEU A 79 -3.378 9.179 -2.598 1.00 1.61 H new ATOM 0 HD13 LEU A 79 -4.853 9.473 -1.646 1.00 1.61 H new ATOM 0 HD21 LEU A 79 -4.537 6.959 0.120 1.00 1.08 H new ATOM 0 HD22 LEU A 79 -6.079 7.431 -0.633 1.00 1.08 H new ATOM 0 HD23 LEU A 79 -5.402 5.813 -0.932 1.00 1.08 H new ATOM 1019 N GLU A 80 -5.707 5.482 -5.850 1.00 0.30 N ATOM 1020 CA GLU A 80 -6.174 5.362 -7.222 1.00 0.33 C ATOM 1021 C GLU A 80 -7.119 4.174 -7.356 1.00 0.27 C ATOM 1022 O GLU A 80 -8.172 4.274 -7.976 1.00 0.30 O ATOM 1023 CB GLU A 80 -4.980 5.184 -8.152 1.00 0.43 C ATOM 1024 CG GLU A 80 -3.942 6.282 -8.012 1.00 0.80 C ATOM 1025 CD GLU A 80 -4.391 7.593 -8.621 1.00 1.46 C ATOM 1026 OE1 GLU A 80 -5.096 8.358 -7.933 1.00 1.86 O ATOM 1027 OE2 GLU A 80 -4.047 7.861 -9.794 1.00 2.13 O ATOM 0 H GLU A 80 -4.720 5.258 -5.720 1.00 0.30 H new ATOM 0 HA GLU A 80 -6.714 6.269 -7.495 1.00 0.33 H new ATOM 0 HB2 GLU A 80 -4.510 4.221 -7.949 1.00 0.43 H new ATOM 0 HB3 GLU A 80 -5.332 5.156 -9.183 1.00 0.43 H new ATOM 0 HG2 GLU A 80 -3.720 6.434 -6.956 1.00 0.80 H new ATOM 0 HG3 GLU A 80 -3.015 5.963 -8.489 1.00 0.80 H new ATOM 1034 N LEU A 81 -6.736 3.062 -6.743 1.00 0.23 N ATOM 1035 CA LEU A 81 -7.526 1.839 -6.772 1.00 0.24 C ATOM 1036 C LEU A 81 -8.867 2.090 -6.090 1.00 0.25 C ATOM 1037 O LEU A 81 -9.927 1.746 -6.613 1.00 0.32 O ATOM 1038 CB LEU A 81 -6.755 0.725 -6.054 1.00 0.31 C ATOM 1039 CG LEU A 81 -7.160 -0.715 -6.389 1.00 0.41 C ATOM 1040 CD1 LEU A 81 -6.129 -1.686 -5.837 1.00 1.08 C ATOM 1041 CD2 LEU A 81 -8.538 -1.055 -5.834 1.00 1.17 C ATOM 0 H LEU A 81 -5.869 2.983 -6.212 1.00 0.23 H new ATOM 0 HA LEU A 81 -7.709 1.533 -7.802 1.00 0.24 H new ATOM 0 HB2 LEU A 81 -5.695 0.843 -6.281 1.00 0.31 H new ATOM 0 HB3 LEU A 81 -6.868 0.870 -4.980 1.00 0.31 H new ATOM 0 HG LEU A 81 -7.204 -0.804 -7.474 1.00 0.41 H new ATOM 0 HD11 LEU A 81 -6.424 -2.707 -6.079 1.00 1.08 H new ATOM 0 HD12 LEU A 81 -5.156 -1.475 -6.281 1.00 1.08 H new ATOM 0 HD13 LEU A 81 -6.066 -1.574 -4.755 1.00 1.08 H new ATOM 0 HD21 LEU A 81 -8.790 -2.084 -6.092 1.00 1.17 H new ATOM 0 HD22 LEU A 81 -8.531 -0.944 -4.750 1.00 1.17 H new ATOM 0 HD23 LEU A 81 -9.280 -0.381 -6.263 1.00 1.17 H new ATOM 1053 N LEU A 82 -8.795 2.705 -4.919 1.00 0.28 N ATOM 1054 CA LEU A 82 -9.967 3.053 -4.131 1.00 0.41 C ATOM 1055 C LEU A 82 -10.882 4.019 -4.878 1.00 0.46 C ATOM 1056 O LEU A 82 -12.103 3.968 -4.726 1.00 0.63 O ATOM 1057 CB LEU A 82 -9.518 3.659 -2.800 1.00 0.50 C ATOM 1058 CG LEU A 82 -9.288 2.665 -1.655 1.00 0.59 C ATOM 1059 CD1 LEU A 82 -8.781 1.321 -2.162 1.00 0.86 C ATOM 1060 CD2 LEU A 82 -8.311 3.246 -0.646 1.00 1.15 C ATOM 0 H LEU A 82 -7.913 2.979 -4.485 1.00 0.28 H new ATOM 0 HA LEU A 82 -10.541 2.145 -3.946 1.00 0.41 H new ATOM 0 HB2 LEU A 82 -8.593 4.211 -2.968 1.00 0.50 H new ATOM 0 HB3 LEU A 82 -10.268 4.383 -2.481 1.00 0.50 H new ATOM 0 HG LEU A 82 -10.249 2.493 -1.171 1.00 0.59 H new ATOM 0 HD11 LEU A 82 -8.631 0.647 -1.319 1.00 0.86 H new ATOM 0 HD12 LEU A 82 -9.513 0.890 -2.845 1.00 0.86 H new ATOM 0 HD13 LEU A 82 -7.835 1.463 -2.685 1.00 0.86 H new ATOM 0 HD21 LEU A 82 -8.155 2.532 0.163 1.00 1.15 H new ATOM 0 HD22 LEU A 82 -7.360 3.451 -1.137 1.00 1.15 H new ATOM 0 HD23 LEU A 82 -8.716 4.172 -0.239 1.00 1.15 H new ATOM 1072 N ASN A 83 -10.297 4.890 -5.690 1.00 0.45 N ATOM 1073 CA ASN A 83 -11.076 5.842 -6.473 1.00 0.55 C ATOM 1074 C ASN A 83 -11.688 5.159 -7.696 1.00 0.53 C ATOM 1075 O ASN A 83 -12.508 5.737 -8.409 1.00 0.59 O ATOM 1076 CB ASN A 83 -10.184 7.013 -6.909 1.00 0.67 C ATOM 1077 CG ASN A 83 -10.962 8.150 -7.547 1.00 0.85 C ATOM 1078 OD1 ASN A 83 -11.135 8.197 -8.767 1.00 1.37 O ATOM 1079 ND2 ASN A 83 -11.436 9.078 -6.731 1.00 1.46 N ATOM 0 H ASN A 83 -9.288 4.957 -5.824 1.00 0.45 H new ATOM 0 HA ASN A 83 -11.887 6.224 -5.853 1.00 0.55 H new ATOM 0 HB2 ASN A 83 -9.643 7.392 -6.042 1.00 0.67 H new ATOM 0 HB3 ASN A 83 -9.438 6.650 -7.616 1.00 0.67 H new ATOM 0 HD21 ASN A 83 -11.964 9.866 -7.106 1.00 1.46 H new ATOM 0 HD22 ASN A 83 -11.273 9.006 -5.727 1.00 1.46 H new ATOM 1086 N LYS A 84 -11.309 3.907 -7.913 1.00 0.50 N ATOM 1087 CA LYS A 84 -11.790 3.144 -9.055 1.00 0.58 C ATOM 1088 C LYS A 84 -12.638 1.975 -8.584 1.00 1.18 C ATOM 1089 O LYS A 84 -12.541 0.863 -9.106 1.00 1.86 O ATOM 1090 CB LYS A 84 -10.618 2.640 -9.896 1.00 1.18 C ATOM 1091 CG LYS A 84 -9.790 3.762 -10.487 1.00 1.90 C ATOM 1092 CD LYS A 84 -8.459 3.255 -11.023 1.00 2.86 C ATOM 1093 CE LYS A 84 -8.645 2.400 -12.266 1.00 3.49 C ATOM 1094 NZ LYS A 84 -9.239 3.175 -13.390 1.00 4.17 N ATOM 0 H LYS A 84 -10.666 3.396 -7.308 1.00 0.50 H new ATOM 0 HA LYS A 84 -12.404 3.798 -9.674 1.00 0.58 H new ATOM 0 HB2 LYS A 84 -9.978 2.010 -9.278 1.00 1.18 H new ATOM 0 HB3 LYS A 84 -10.999 2.013 -10.702 1.00 1.18 H new ATOM 0 HG2 LYS A 84 -10.348 4.241 -11.291 1.00 1.90 H new ATOM 0 HG3 LYS A 84 -9.611 4.522 -9.726 1.00 1.90 H new ATOM 0 HD2 LYS A 84 -7.814 4.102 -11.257 1.00 2.86 H new ATOM 0 HD3 LYS A 84 -7.954 2.673 -10.252 1.00 2.86 H new ATOM 0 HE2 LYS A 84 -7.682 1.994 -12.574 1.00 3.49 H new ATOM 0 HE3 LYS A 84 -9.288 1.552 -12.030 1.00 3.49 H new ATOM 0 HZ1 LYS A 84 -9.073 2.671 -14.285 1.00 4.17 H new ATOM 0 HZ2 LYS A 84 -10.262 3.280 -13.237 1.00 4.17 H new ATOM 0 HZ3 LYS A 84 -8.797 4.115 -13.435 1.00 4.17 H new ATOM 1108 N THR A 85 -13.446 2.235 -7.577 1.00 1.78 N ATOM 1109 CA THR A 85 -14.319 1.222 -7.017 1.00 2.69 C ATOM 1110 C THR A 85 -15.705 1.281 -7.656 1.00 3.28 C ATOM 1111 O THR A 85 -16.545 2.091 -7.209 1.00 3.79 O ATOM 1112 CB THR A 85 -14.424 1.363 -5.485 1.00 3.20 C ATOM 1113 OG1 THR A 85 -14.526 2.748 -5.116 1.00 3.79 O ATOM 1114 CG2 THR A 85 -13.217 0.741 -4.800 1.00 2.93 C ATOM 1115 OXT THR A 85 -15.944 0.524 -8.622 1.00 3.62 O ATOM 0 H THR A 85 -13.517 3.147 -7.126 1.00 1.78 H new ATOM 0 HA THR A 85 -13.881 0.249 -7.239 1.00 2.69 H new ATOM 0 HB THR A 85 -15.322 0.837 -5.160 1.00 3.20 H new ATOM 0 HG1 THR A 85 -13.632 3.103 -4.929 1.00 3.79 H new ATOM 0 HG21 THR A 85 -13.314 0.853 -3.720 1.00 2.93 H new ATOM 0 HG22 THR A 85 -13.162 -0.318 -5.052 1.00 2.93 H new ATOM 0 HG23 THR A 85 -12.309 1.242 -5.137 1.00 2.93 H new TER 1123 THR A 85