USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 493 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 24 MET CE :methyl 157:sc= -0.0568 (180deg=0) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc=-0.00129 USER MOD Set 2.1: A 23 LYS NZ :NH3+ 146:sc= 0.782 (180deg=-0.123) USER MOD Set 2.2: A 25 THR OG1 : rot 70:sc= 0.221 USER MOD Single : A 1 LEU N :NH3+ 133:sc= 0.121 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.157 K(o=0.16,f=-3!) USER MOD Single : A 5 GLN : amide:sc= 0.157 X(o=0.16,f=-0.059) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0428 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 162:sc= 1.07 (180deg=0.803) USER MOD Single : A 19 ASN : amide:sc= -0.43 X(o=-0.43,f=-0.43) USER MOD Single : A 22 TYR OH : rot 83:sc= 1.24 USER MOD Single : A 26 MET CE :methyl 175:sc= 0 (180deg=-0.0131) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot -12:sc= 1.63 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl 177:sc= 0 (180deg=-0.0294) USER MOD Single : A 55 ASN : amide:sc= -0.595 K(o=-0.6,f=-1.3) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.654 USER MOD Single : A 57 ASN : amide:sc= -0.013 K(o=-0.013,f=-0.78) USER MOD Single : A 58 LYS NZ :NH3+ -109:sc= 0.321 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= 0.251 K(o=0.25,f=-8!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -13.019 -4.443 -3.437 1.00 0.71 N ATOM 2 CA LEU A 1 -11.559 -4.252 -3.444 1.00 0.53 C ATOM 3 C LEU A 1 -11.026 -4.693 -2.089 1.00 0.50 C ATOM 4 O LEU A 1 -11.732 -4.526 -1.096 1.00 0.56 O ATOM 5 CB LEU A 1 -11.206 -2.783 -3.725 1.00 0.54 C ATOM 6 CG LEU A 1 -9.697 -2.484 -3.690 1.00 0.57 C ATOM 7 CD1 LEU A 1 -8.996 -3.090 -4.909 1.00 0.67 C ATOM 8 CD2 LEU A 1 -9.500 -0.963 -3.678 1.00 0.70 C ATOM 0 H1 LEU A 1 -13.482 -3.590 -3.811 1.00 0.71 H new ATOM 0 H2 LEU A 1 -13.265 -5.260 -4.032 1.00 0.71 H new ATOM 0 H3 LEU A 1 -13.342 -4.614 -2.463 1.00 0.71 H new ATOM 0 HA LEU A 1 -11.102 -4.847 -4.235 1.00 0.53 H new ATOM 0 HB2 LEU A 1 -11.598 -2.507 -4.704 1.00 0.54 H new ATOM 0 HB3 LEU A 1 -11.708 -2.153 -2.991 1.00 0.54 H new ATOM 0 HG LEU A 1 -9.262 -2.927 -2.795 1.00 0.57 H new ATOM 0 HD11 LEU A 1 -7.930 -2.867 -4.864 1.00 0.67 H new ATOM 0 HD12 LEU A 1 -9.141 -4.170 -4.912 1.00 0.67 H new ATOM 0 HD13 LEU A 1 -9.418 -2.665 -5.820 1.00 0.67 H new ATOM 0 HD21 LEU A 1 -8.435 -0.734 -3.653 1.00 0.70 H new ATOM 0 HD22 LEU A 1 -9.943 -0.532 -4.576 1.00 0.70 H new ATOM 0 HD23 LEU A 1 -9.982 -0.541 -2.797 1.00 0.70 H new ATOM 20 N LYS A 2 -9.820 -5.259 -2.053 1.00 0.56 N ATOM 21 CA LYS A 2 -9.160 -5.681 -0.834 1.00 0.59 C ATOM 22 C LYS A 2 -7.662 -5.661 -1.093 1.00 0.59 C ATOM 23 O LYS A 2 -7.242 -5.958 -2.215 1.00 0.62 O ATOM 24 CB LYS A 2 -9.675 -7.063 -0.419 1.00 0.71 C ATOM 25 CG LYS A 2 -9.467 -8.110 -1.519 1.00 1.65 C ATOM 26 CD LYS A 2 -10.288 -9.358 -1.179 1.00 1.43 C ATOM 27 CE LYS A 2 -9.924 -10.520 -2.109 1.00 2.51 C ATOM 28 NZ LYS A 2 -10.739 -11.720 -1.826 1.00 2.88 N ATOM 0 H LYS A 2 -9.269 -5.437 -2.893 1.00 0.56 H new ATOM 0 HA LYS A 2 -9.377 -5.010 -0.003 1.00 0.59 H new ATOM 0 HB2 LYS A 2 -9.162 -7.383 0.488 1.00 0.71 H new ATOM 0 HB3 LYS A 2 -10.736 -6.997 -0.178 1.00 0.71 H new ATOM 0 HG2 LYS A 2 -9.774 -7.708 -2.485 1.00 1.65 H new ATOM 0 HG3 LYS A 2 -8.410 -8.365 -1.602 1.00 1.65 H new ATOM 0 HD2 LYS A 2 -10.108 -9.646 -0.143 1.00 1.43 H new ATOM 0 HD3 LYS A 2 -11.351 -9.135 -1.268 1.00 1.43 H new ATOM 0 HE2 LYS A 2 -10.070 -10.216 -3.146 1.00 2.51 H new ATOM 0 HE3 LYS A 2 -8.867 -10.762 -1.994 1.00 2.51 H new ATOM 0 HZ1 LYS A 2 -10.466 -12.486 -2.474 1.00 2.88 H new ATOM 0 HZ2 LYS A 2 -10.580 -12.024 -0.844 1.00 2.88 H new ATOM 0 HZ3 LYS A 2 -11.746 -11.496 -1.960 1.00 2.88 H new ATOM 42 N CYS A 3 -6.882 -5.270 -0.089 1.00 0.70 N ATOM 43 CA CYS A 3 -5.473 -4.948 -0.263 1.00 0.90 C ATOM 44 C CYS A 3 -4.651 -5.838 0.639 1.00 0.78 C ATOM 45 O CYS A 3 -5.143 -6.294 1.672 1.00 0.81 O ATOM 46 CB CYS A 3 -5.211 -3.488 0.085 1.00 1.12 C ATOM 47 SG CYS A 3 -6.238 -2.315 -0.810 1.00 1.88 S ATOM 0 H CYS A 3 -7.213 -5.168 0.871 1.00 0.70 H new ATOM 0 HA CYS A 3 -5.196 -5.111 -1.304 1.00 0.90 H new ATOM 0 HB2 CYS A 3 -5.369 -3.348 1.154 1.00 1.12 H new ATOM 0 HB3 CYS A 3 -4.164 -3.262 -0.115 1.00 1.12 H new ATOM 52 N ASN A 4 -3.405 -6.082 0.243 1.00 0.95 N ATOM 53 CA ASN A 4 -2.528 -6.975 0.976 1.00 1.07 C ATOM 54 C ASN A 4 -1.987 -6.270 2.210 1.00 0.95 C ATOM 55 O ASN A 4 -2.072 -5.047 2.316 1.00 0.89 O ATOM 56 CB ASN A 4 -1.361 -7.391 0.074 1.00 1.45 C ATOM 57 CG ASN A 4 -1.809 -8.274 -1.081 1.00 1.50 C ATOM 58 OD1 ASN A 4 -2.532 -9.242 -0.869 1.00 1.64 O ATOM 59 ND2 ASN A 4 -1.396 -7.944 -2.301 1.00 1.74 N ATOM 0 H ASN A 4 -2.982 -5.668 -0.588 1.00 0.95 H new ATOM 0 HA ASN A 4 -3.088 -7.858 1.285 1.00 1.07 H new ATOM 0 HB2 ASN A 4 -0.875 -6.499 -0.321 1.00 1.45 H new ATOM 0 HB3 ASN A 4 -0.618 -7.923 0.668 1.00 1.45 H new ATOM 0 HD21 ASN A 4 -1.680 -8.504 -3.105 1.00 1.74 H new ATOM 0 HD22 ASN A 4 -0.795 -7.131 -2.433 1.00 1.74 H new ATOM 66 N GLN A 5 -1.332 -7.018 3.094 1.00 1.37 N ATOM 67 CA GLN A 5 -0.161 -6.495 3.807 1.00 2.00 C ATOM 68 C GLN A 5 1.101 -7.101 3.191 1.00 2.68 C ATOM 69 O GLN A 5 1.027 -8.099 2.488 1.00 3.13 O ATOM 70 CB GLN A 5 -0.276 -6.714 5.311 1.00 2.63 C ATOM 71 CG GLN A 5 -1.587 -6.107 5.837 1.00 2.73 C ATOM 72 CD GLN A 5 -1.571 -4.582 5.809 1.00 3.62 C ATOM 73 OE1 GLN A 5 -0.927 -3.960 6.644 1.00 4.50 O ATOM 74 NE2 GLN A 5 -2.278 -3.959 4.871 1.00 4.21 N ATOM 0 H GLN A 5 -1.585 -7.977 3.335 1.00 1.37 H new ATOM 0 HA GLN A 5 -0.103 -5.413 3.689 1.00 2.00 H new ATOM 0 HB2 GLN A 5 -0.245 -7.781 5.534 1.00 2.63 H new ATOM 0 HB3 GLN A 5 0.574 -6.258 5.818 1.00 2.63 H new ATOM 0 HG2 GLN A 5 -2.420 -6.470 5.235 1.00 2.73 H new ATOM 0 HG3 GLN A 5 -1.759 -6.448 6.858 1.00 2.73 H new ATOM 0 HE21 GLN A 5 -2.806 -4.500 4.187 1.00 4.21 H new ATOM 0 HE22 GLN A 5 -2.292 -2.940 4.836 1.00 4.21 H new ATOM 83 N LEU A 6 2.234 -6.408 3.319 1.00 3.16 N ATOM 84 CA LEU A 6 3.276 -6.490 2.301 1.00 4.12 C ATOM 85 C LEU A 6 4.129 -7.747 2.408 1.00 3.74 C ATOM 86 O LEU A 6 4.379 -8.416 1.410 1.00 4.10 O ATOM 87 CB LEU A 6 4.111 -5.204 2.283 1.00 5.68 C ATOM 88 CG LEU A 6 4.803 -4.875 3.621 1.00 5.64 C ATOM 89 CD1 LEU A 6 6.325 -4.971 3.464 1.00 7.62 C ATOM 90 CD2 LEU A 6 4.390 -3.488 4.125 1.00 4.62 C ATOM 0 H LEU A 6 2.449 -5.794 4.105 1.00 3.16 H new ATOM 0 HA LEU A 6 2.778 -6.579 1.336 1.00 4.12 H new ATOM 0 HB2 LEU A 6 4.871 -5.290 1.506 1.00 5.68 H new ATOM 0 HB3 LEU A 6 3.466 -4.370 2.007 1.00 5.68 H new ATOM 0 HG LEU A 6 4.485 -5.605 4.365 1.00 5.64 H new ATOM 0 HD11 LEU A 6 6.804 -4.737 4.415 1.00 7.62 H new ATOM 0 HD12 LEU A 6 6.596 -5.982 3.160 1.00 7.62 H new ATOM 0 HD13 LEU A 6 6.658 -4.263 2.706 1.00 7.62 H new ATOM 0 HD21 LEU A 6 4.892 -3.280 5.070 1.00 4.62 H new ATOM 0 HD22 LEU A 6 4.673 -2.735 3.390 1.00 4.62 H new ATOM 0 HD23 LEU A 6 3.311 -3.462 4.274 1.00 4.62 H new ATOM 102 N ILE A 7 4.588 -8.033 3.622 1.00 3.25 N ATOM 103 CA ILE A 7 5.346 -9.224 3.943 1.00 3.03 C ATOM 104 C ILE A 7 4.432 -10.435 4.122 1.00 2.95 C ATOM 105 O ILE A 7 4.602 -11.449 3.449 1.00 3.13 O ATOM 106 CB ILE A 7 6.332 -8.953 5.102 1.00 2.92 C ATOM 107 CG1 ILE A 7 7.677 -8.448 4.565 1.00 3.64 C ATOM 108 CG2 ILE A 7 6.539 -10.193 5.991 1.00 2.86 C ATOM 109 CD1 ILE A 7 8.386 -7.597 5.625 1.00 3.61 C ATOM 0 H ILE A 7 4.436 -7.424 4.426 1.00 3.25 H new ATOM 0 HA ILE A 7 5.980 -9.493 3.098 1.00 3.03 H new ATOM 0 HB ILE A 7 5.887 -8.177 5.725 1.00 2.92 H new ATOM 0 HG12 ILE A 7 8.306 -9.294 4.287 1.00 3.64 H new ATOM 0 HG13 ILE A 7 7.518 -7.859 3.662 1.00 3.64 H new ATOM 0 HG21 ILE A 7 7.239 -9.954 6.791 1.00 2.86 H new ATOM 0 HG22 ILE A 7 5.585 -10.495 6.422 1.00 2.86 H new ATOM 0 HG23 ILE A 7 6.940 -11.009 5.390 1.00 2.86 H new ATOM 0 HD11 ILE A 7 9.339 -7.245 5.231 1.00 3.61 H new ATOM 0 HD12 ILE A 7 7.761 -6.741 5.882 1.00 3.61 H new ATOM 0 HD13 ILE A 7 8.562 -8.199 6.517 1.00 3.61 H new ATOM 121 N PRO A 8 3.497 -10.353 5.067 1.00 2.83 N ATOM 122 CA PRO A 8 2.672 -11.469 5.447 1.00 2.78 C ATOM 123 C PRO A 8 1.606 -11.729 4.380 1.00 2.85 C ATOM 124 O PRO A 8 1.382 -10.895 3.508 1.00 3.19 O ATOM 125 CB PRO A 8 2.084 -11.083 6.801 1.00 2.88 C ATOM 126 CG PRO A 8 2.270 -9.574 6.954 1.00 3.04 C ATOM 127 CD PRO A 8 3.223 -9.173 5.845 1.00 2.96 C ATOM 0 HA PRO A 8 3.226 -12.404 5.527 1.00 2.78 H new ATOM 0 HB2 PRO A 8 1.028 -11.349 6.853 1.00 2.88 H new ATOM 0 HB3 PRO A 8 2.587 -11.617 7.607 1.00 2.88 H new ATOM 0 HG2 PRO A 8 1.319 -9.049 6.864 1.00 3.04 H new ATOM 0 HG3 PRO A 8 2.679 -9.326 7.933 1.00 3.04 H new ATOM 0 HD2 PRO A 8 2.781 -8.396 5.221 1.00 2.96 H new ATOM 0 HD3 PRO A 8 4.144 -8.764 6.260 1.00 2.96 H new ATOM 135 N PRO A 9 0.907 -12.871 4.460 1.00 2.66 N ATOM 136 CA PRO A 9 -0.067 -13.265 3.454 1.00 2.78 C ATOM 137 C PRO A 9 -1.371 -12.472 3.562 1.00 2.92 C ATOM 138 O PRO A 9 -2.298 -12.709 2.788 1.00 3.62 O ATOM 139 CB PRO A 9 -0.326 -14.753 3.706 1.00 2.64 C ATOM 140 CG PRO A 9 0.121 -15.022 5.147 1.00 2.53 C ATOM 141 CD PRO A 9 0.988 -13.831 5.547 1.00 2.53 C ATOM 0 HA PRO A 9 0.313 -13.068 2.452 1.00 2.78 H new ATOM 0 HB2 PRO A 9 -1.381 -14.993 3.574 1.00 2.64 H new ATOM 0 HB3 PRO A 9 0.232 -15.371 3.003 1.00 2.64 H new ATOM 0 HG2 PRO A 9 -0.738 -15.120 5.810 1.00 2.53 H new ATOM 0 HG3 PRO A 9 0.683 -15.954 5.214 1.00 2.53 H new ATOM 0 HD2 PRO A 9 0.634 -13.391 6.479 1.00 2.53 H new ATOM 0 HD3 PRO A 9 2.020 -14.142 5.713 1.00 2.53 H new ATOM 149 N PHE A 10 -1.475 -11.595 4.562 1.00 2.56 N ATOM 150 CA PHE A 10 -2.709 -10.955 4.958 1.00 2.54 C ATOM 151 C PHE A 10 -3.316 -10.187 3.803 1.00 2.69 C ATOM 152 O PHE A 10 -2.603 -9.642 2.958 1.00 4.22 O ATOM 153 CB PHE A 10 -2.427 -9.947 6.076 1.00 2.71 C ATOM 154 CG PHE A 10 -1.583 -10.435 7.238 1.00 2.63 C ATOM 155 CD1 PHE A 10 -1.555 -11.802 7.581 1.00 3.20 C ATOM 156 CD2 PHE A 10 -0.880 -9.507 8.028 1.00 3.27 C ATOM 157 CE1 PHE A 10 -0.728 -12.251 8.622 1.00 3.64 C ATOM 158 CE2 PHE A 10 -0.053 -9.956 9.070 1.00 3.51 C ATOM 159 CZ PHE A 10 0.050 -11.331 9.344 1.00 3.36 C ATOM 0 H PHE A 10 -0.676 -11.310 5.128 1.00 2.56 H new ATOM 0 HA PHE A 10 -3.396 -11.734 5.289 1.00 2.54 H new ATOM 0 HB2 PHE A 10 -1.932 -9.081 5.636 1.00 2.71 H new ATOM 0 HB3 PHE A 10 -3.382 -9.601 6.471 1.00 2.71 H new ATOM 0 HD1 PHE A 10 -2.172 -12.506 7.041 1.00 3.20 H new ATOM 0 HD2 PHE A 10 -0.977 -8.449 7.833 1.00 3.27 H new ATOM 0 HE1 PHE A 10 -0.690 -13.302 8.868 1.00 3.64 H new ATOM 0 HE2 PHE A 10 0.504 -9.245 9.661 1.00 3.51 H new ATOM 0 HZ PHE A 10 0.727 -11.680 10.110 1.00 3.36 H new ATOM 169 N TRP A 11 -4.631 -10.020 3.862 1.00 1.48 N ATOM 170 CA TRP A 11 -5.293 -9.027 3.059 1.00 1.25 C ATOM 171 C TRP A 11 -6.515 -8.562 3.836 1.00 1.26 C ATOM 172 O TRP A 11 -7.044 -9.317 4.653 1.00 1.78 O ATOM 173 CB TRP A 11 -5.642 -9.610 1.687 1.00 1.38 C ATOM 174 CG TRP A 11 -6.192 -11.004 1.702 1.00 1.65 C ATOM 175 CD1 TRP A 11 -5.466 -12.144 1.659 1.00 2.03 C ATOM 176 CD2 TRP A 11 -7.581 -11.418 1.817 1.00 1.71 C ATOM 177 NE1 TRP A 11 -6.310 -13.235 1.720 1.00 2.30 N ATOM 178 CE2 TRP A 11 -7.632 -12.844 1.816 1.00 2.14 C ATOM 179 CE3 TRP A 11 -8.806 -10.723 1.922 1.00 1.58 C ATOM 180 CZ2 TRP A 11 -8.842 -13.547 1.909 1.00 2.39 C ATOM 181 CZ3 TRP A 11 -10.023 -11.420 2.029 1.00 1.88 C ATOM 182 CH2 TRP A 11 -10.045 -12.826 2.013 1.00 2.26 C ATOM 0 H TRP A 11 -5.251 -10.565 4.461 1.00 1.48 H new ATOM 0 HA TRP A 11 -4.652 -8.167 2.865 1.00 1.25 H new ATOM 0 HB2 TRP A 11 -6.370 -8.956 1.207 1.00 1.38 H new ATOM 0 HB3 TRP A 11 -4.745 -9.598 1.067 1.00 1.38 H new ATOM 0 HD1 TRP A 11 -4.389 -12.194 1.588 1.00 2.03 H new ATOM 0 HE1 TRP A 11 -5.998 -14.206 1.697 1.00 2.30 H new ATOM 0 HE3 TRP A 11 -8.808 -9.643 1.920 1.00 1.58 H new ATOM 0 HZ2 TRP A 11 -8.850 -14.627 1.901 1.00 2.39 H new ATOM 0 HZ3 TRP A 11 -10.948 -10.871 2.124 1.00 1.88 H new ATOM 0 HH2 TRP A 11 -10.986 -13.352 2.081 1.00 2.26 H new ATOM 192 N LYS A 12 -6.909 -7.305 3.642 1.00 0.98 N ATOM 193 CA LYS A 12 -8.026 -6.694 4.337 1.00 1.09 C ATOM 194 C LYS A 12 -8.851 -5.902 3.331 1.00 0.86 C ATOM 195 O LYS A 12 -8.305 -5.240 2.444 1.00 0.86 O ATOM 196 CB LYS A 12 -7.523 -5.809 5.486 1.00 1.49 C ATOM 197 CG LYS A 12 -6.900 -6.673 6.590 1.00 2.71 C ATOM 198 CD LYS A 12 -6.466 -5.816 7.785 1.00 3.08 C ATOM 199 CE LYS A 12 -6.050 -6.685 8.982 1.00 4.41 C ATOM 200 NZ LYS A 12 -4.885 -7.540 8.677 1.00 5.55 N ATOM 0 H LYS A 12 -6.448 -6.676 2.984 1.00 0.98 H new ATOM 0 HA LYS A 12 -8.659 -7.462 4.782 1.00 1.09 H new ATOM 0 HB2 LYS A 12 -6.786 -5.099 5.111 1.00 1.49 H new ATOM 0 HB3 LYS A 12 -8.349 -5.226 5.894 1.00 1.49 H new ATOM 0 HG2 LYS A 12 -7.620 -7.423 6.919 1.00 2.71 H new ATOM 0 HG3 LYS A 12 -6.039 -7.211 6.193 1.00 2.71 H new ATOM 0 HD2 LYS A 12 -5.633 -5.177 7.492 1.00 3.08 H new ATOM 0 HD3 LYS A 12 -7.284 -5.159 8.079 1.00 3.08 H new ATOM 0 HE2 LYS A 12 -5.814 -6.042 9.830 1.00 4.41 H new ATOM 0 HE3 LYS A 12 -6.890 -7.312 9.282 1.00 4.41 H new ATOM 0 HZ1 LYS A 12 -4.642 -8.107 9.514 1.00 5.55 H new ATOM 0 HZ2 LYS A 12 -5.117 -8.173 7.885 1.00 5.55 H new ATOM 0 HZ3 LYS A 12 -4.075 -6.943 8.417 1.00 5.55 H new ATOM 214 N THR A 13 -10.172 -6.010 3.460 1.00 0.88 N ATOM 215 CA THR A 13 -11.128 -5.253 2.686 1.00 0.73 C ATOM 216 C THR A 13 -11.039 -3.785 3.093 1.00 0.73 C ATOM 217 O THR A 13 -10.876 -3.471 4.272 1.00 1.00 O ATOM 218 CB THR A 13 -12.519 -5.849 2.925 1.00 0.92 C ATOM 219 OG1 THR A 13 -12.389 -7.254 3.054 1.00 1.10 O ATOM 220 CG2 THR A 13 -13.449 -5.542 1.749 1.00 0.96 C ATOM 0 H THR A 13 -10.609 -6.646 4.127 1.00 0.88 H new ATOM 0 HA THR A 13 -10.919 -5.307 1.618 1.00 0.73 H new ATOM 0 HB THR A 13 -12.944 -5.413 3.829 1.00 0.92 H new ATOM 0 HG1 THR A 13 -13.271 -7.651 3.209 1.00 1.10 H new ATOM 0 HG21 THR A 13 -14.431 -5.974 1.939 1.00 0.96 H new ATOM 0 HG22 THR A 13 -13.544 -4.462 1.633 1.00 0.96 H new ATOM 0 HG23 THR A 13 -13.035 -5.970 0.836 1.00 0.96 H new ATOM 228 N CYS A 14 -11.094 -2.885 2.114 1.00 0.61 N ATOM 229 CA CYS A 14 -10.852 -1.477 2.371 1.00 0.75 C ATOM 230 C CYS A 14 -12.033 -0.846 3.104 1.00 1.23 C ATOM 231 O CYS A 14 -13.173 -1.250 2.870 1.00 1.58 O ATOM 232 CB CYS A 14 -10.598 -0.732 1.067 1.00 0.77 C ATOM 233 SG CYS A 14 -9.143 -1.269 0.177 1.00 0.95 S ATOM 0 H CYS A 14 -11.303 -3.109 1.141 1.00 0.61 H new ATOM 0 HA CYS A 14 -9.967 -1.400 3.003 1.00 0.75 H new ATOM 0 HB2 CYS A 14 -11.468 -0.850 0.421 1.00 0.77 H new ATOM 0 HB3 CYS A 14 -10.504 0.332 1.284 1.00 0.77 H new ATOM 238 N PRO A 15 -11.787 0.143 3.976 1.00 1.42 N ATOM 239 CA PRO A 15 -12.850 0.849 4.661 1.00 1.92 C ATOM 240 C PRO A 15 -13.574 1.807 3.711 1.00 1.93 C ATOM 241 O PRO A 15 -13.038 2.229 2.686 1.00 1.59 O ATOM 242 CB PRO A 15 -12.189 1.585 5.826 1.00 2.20 C ATOM 243 CG PRO A 15 -10.698 1.654 5.485 1.00 1.88 C ATOM 244 CD PRO A 15 -10.476 0.646 4.357 1.00 1.37 C ATOM 0 HA PRO A 15 -13.616 0.165 5.027 1.00 1.92 H new ATOM 0 HB2 PRO A 15 -12.609 2.584 5.946 1.00 2.20 H new ATOM 0 HB3 PRO A 15 -12.351 1.056 6.765 1.00 2.20 H new ATOM 0 HG2 PRO A 15 -10.416 2.659 5.171 1.00 1.88 H new ATOM 0 HG3 PRO A 15 -10.087 1.408 6.354 1.00 1.88 H new ATOM 0 HD2 PRO A 15 -9.982 1.119 3.508 1.00 1.37 H new ATOM 0 HD3 PRO A 15 -9.831 -0.168 4.688 1.00 1.37 H new ATOM 252 N LYS A 16 -14.809 2.167 4.061 1.00 2.45 N ATOM 253 CA LYS A 16 -15.590 3.083 3.251 1.00 2.69 C ATOM 254 C LYS A 16 -14.881 4.435 3.176 1.00 2.60 C ATOM 255 O LYS A 16 -14.376 4.931 4.181 1.00 2.89 O ATOM 256 CB LYS A 16 -17.007 3.198 3.811 1.00 3.35 C ATOM 257 CG LYS A 16 -17.897 4.053 2.898 1.00 3.74 C ATOM 258 CD LYS A 16 -19.343 4.063 3.410 1.00 4.83 C ATOM 259 CE LYS A 16 -20.134 2.846 2.910 1.00 5.08 C ATOM 260 NZ LYS A 16 -20.618 3.037 1.526 1.00 4.63 N ATOM 0 H LYS A 16 -15.284 1.835 4.900 1.00 2.45 H new ATOM 0 HA LYS A 16 -15.677 2.701 2.234 1.00 2.69 H new ATOM 0 HB2 LYS A 16 -17.440 2.204 3.918 1.00 3.35 H new ATOM 0 HB3 LYS A 16 -16.973 3.640 4.807 1.00 3.35 H new ATOM 0 HG2 LYS A 16 -17.513 5.072 2.857 1.00 3.74 H new ATOM 0 HG3 LYS A 16 -17.868 3.661 1.882 1.00 3.74 H new ATOM 0 HD2 LYS A 16 -19.342 4.073 4.500 1.00 4.83 H new ATOM 0 HD3 LYS A 16 -19.838 4.977 3.083 1.00 4.83 H new ATOM 0 HE2 LYS A 16 -19.503 1.959 2.955 1.00 5.08 H new ATOM 0 HE3 LYS A 16 -20.983 2.668 3.571 1.00 5.08 H new ATOM 0 HZ1 LYS A 16 -21.147 2.194 1.224 1.00 4.63 H new ATOM 0 HZ2 LYS A 16 -21.241 3.869 1.488 1.00 4.63 H new ATOM 0 HZ3 LYS A 16 -19.807 3.182 0.891 1.00 4.63 H new ATOM 274 N GLY A 17 -14.837 5.014 1.974 1.00 2.38 N ATOM 275 CA GLY A 17 -14.095 6.224 1.694 1.00 2.22 C ATOM 276 C GLY A 17 -12.688 5.918 1.191 1.00 1.60 C ATOM 277 O GLY A 17 -11.989 6.835 0.771 1.00 1.71 O ATOM 0 H GLY A 17 -15.327 4.641 1.161 1.00 2.38 H new ATOM 0 HA2 GLY A 17 -14.628 6.814 0.948 1.00 2.22 H new ATOM 0 HA3 GLY A 17 -14.035 6.831 2.597 1.00 2.22 H new ATOM 281 N LYS A 18 -12.261 4.649 1.213 1.00 1.16 N ATOM 282 CA LYS A 18 -10.974 4.250 0.683 1.00 0.68 C ATOM 283 C LYS A 18 -11.158 3.076 -0.261 1.00 0.80 C ATOM 284 O LYS A 18 -11.587 2.008 0.161 1.00 1.30 O ATOM 285 CB LYS A 18 -10.044 3.891 1.841 1.00 0.98 C ATOM 286 CG LYS A 18 -9.554 5.182 2.501 1.00 1.15 C ATOM 287 CD LYS A 18 -8.565 4.853 3.622 1.00 1.03 C ATOM 288 CE LYS A 18 -7.661 6.056 3.931 1.00 1.63 C ATOM 289 NZ LYS A 18 -6.320 5.611 4.361 1.00 2.54 N ATOM 0 H LYS A 18 -12.806 3.879 1.601 1.00 1.16 H new ATOM 0 HA LYS A 18 -10.525 5.070 0.122 1.00 0.68 H new ATOM 0 HB2 LYS A 18 -10.569 3.272 2.568 1.00 0.98 H new ATOM 0 HB3 LYS A 18 -9.197 3.308 1.478 1.00 0.98 H new ATOM 0 HG2 LYS A 18 -9.076 5.821 1.759 1.00 1.15 H new ATOM 0 HG3 LYS A 18 -10.400 5.739 2.903 1.00 1.15 H new ATOM 0 HD2 LYS A 18 -9.111 4.564 4.520 1.00 1.03 H new ATOM 0 HD3 LYS A 18 -7.953 3.999 3.332 1.00 1.03 H new ATOM 0 HE2 LYS A 18 -7.573 6.687 3.046 1.00 1.63 H new ATOM 0 HE3 LYS A 18 -8.114 6.665 4.713 1.00 1.63 H new ATOM 0 HZ1 LYS A 18 -5.647 6.399 4.271 1.00 2.54 H new ATOM 0 HZ2 LYS A 18 -6.359 5.300 5.353 1.00 2.54 H new ATOM 0 HZ3 LYS A 18 -6.008 4.820 3.762 1.00 2.54 H new ATOM 303 N ASN A 19 -10.797 3.254 -1.535 1.00 0.67 N ATOM 304 CA ASN A 19 -10.638 2.132 -2.446 1.00 0.67 C ATOM 305 C ASN A 19 -9.504 2.387 -3.432 1.00 0.75 C ATOM 306 O ASN A 19 -9.696 2.273 -4.639 1.00 1.04 O ATOM 307 CB ASN A 19 -11.923 1.780 -3.211 1.00 0.76 C ATOM 308 CG ASN A 19 -13.173 1.729 -2.343 1.00 0.89 C ATOM 309 OD1 ASN A 19 -13.891 2.715 -2.201 1.00 1.76 O ATOM 310 ND2 ASN A 19 -13.446 0.570 -1.751 1.00 2.01 N ATOM 0 H ASN A 19 -10.611 4.166 -1.952 1.00 0.67 H new ATOM 0 HA ASN A 19 -10.394 1.274 -1.820 1.00 0.67 H new ATOM 0 HB2 ASN A 19 -12.074 2.514 -4.002 1.00 0.76 H new ATOM 0 HB3 ASN A 19 -11.791 0.812 -3.695 1.00 0.76 H new ATOM 0 HD21 ASN A 19 -14.272 0.482 -1.159 1.00 2.01 H new ATOM 0 HD22 ASN A 19 -12.830 -0.231 -1.889 1.00 2.01 H new ATOM 317 N LEU A 20 -8.304 2.650 -2.923 1.00 0.57 N ATOM 318 CA LEU A 20 -7.092 2.273 -3.637 1.00 0.65 C ATOM 319 C LEU A 20 -6.409 1.177 -2.844 1.00 0.79 C ATOM 320 O LEU A 20 -6.799 0.915 -1.707 1.00 1.26 O ATOM 321 CB LEU A 20 -6.163 3.471 -3.827 1.00 0.58 C ATOM 322 CG LEU A 20 -6.778 4.472 -4.806 1.00 0.60 C ATOM 323 CD1 LEU A 20 -5.860 5.685 -4.908 1.00 0.62 C ATOM 324 CD2 LEU A 20 -6.957 3.877 -6.193 1.00 0.81 C ATOM 0 H LEU A 20 -8.147 3.117 -2.030 1.00 0.57 H new ATOM 0 HA LEU A 20 -7.346 1.914 -4.634 1.00 0.65 H new ATOM 0 HB2 LEU A 20 -5.982 3.955 -2.867 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -5.196 3.134 -4.201 1.00 0.58 H new ATOM 0 HG LEU A 20 -7.762 4.750 -4.429 1.00 0.60 H new ATOM 0 HD11 LEU A 20 -6.287 6.407 -5.604 1.00 0.62 H new ATOM 0 HD12 LEU A 20 -5.755 6.146 -3.926 1.00 0.62 H new ATOM 0 HD13 LEU A 20 -4.880 5.371 -5.268 1.00 0.62 H new ATOM 0 HD21 LEU A 20 -7.397 4.623 -6.855 1.00 0.81 H new ATOM 0 HD22 LEU A 20 -5.987 3.570 -6.585 1.00 0.81 H new ATOM 0 HD23 LEU A 20 -7.616 3.010 -6.135 1.00 0.81 H new ATOM 336 N CYS A 21 -5.375 0.575 -3.428 1.00 0.58 N ATOM 337 CA CYS A 21 -4.384 -0.167 -2.675 1.00 0.60 C ATOM 338 C CYS A 21 -3.044 0.476 -3.015 1.00 0.64 C ATOM 339 O CYS A 21 -2.713 0.633 -4.188 1.00 0.75 O ATOM 340 CB CYS A 21 -4.388 -1.652 -3.035 1.00 0.72 C ATOM 341 SG CYS A 21 -5.926 -2.557 -2.822 1.00 0.79 S ATOM 0 H CYS A 21 -5.207 0.592 -4.434 1.00 0.58 H new ATOM 0 HA CYS A 21 -4.594 -0.125 -1.606 1.00 0.60 H new ATOM 0 HB2 CYS A 21 -4.085 -1.745 -4.078 1.00 0.72 H new ATOM 0 HB3 CYS A 21 -3.623 -2.145 -2.435 1.00 0.72 H new ATOM 346 N TYR A 22 -2.309 0.902 -1.994 1.00 0.63 N ATOM 347 CA TYR A 22 -1.002 1.541 -2.088 1.00 0.70 C ATOM 348 C TYR A 22 0.050 0.764 -1.300 1.00 0.66 C ATOM 349 O TYR A 22 -0.270 -0.144 -0.527 1.00 0.72 O ATOM 350 CB TYR A 22 -1.088 2.981 -1.560 1.00 0.82 C ATOM 351 CG TYR A 22 -0.989 3.117 -0.046 1.00 0.84 C ATOM 352 CD1 TYR A 22 -2.149 2.890 0.726 1.00 2.42 C ATOM 353 CD2 TYR A 22 0.206 3.471 0.597 1.00 1.92 C ATOM 354 CE1 TYR A 22 -2.111 2.997 2.126 1.00 2.41 C ATOM 355 CE2 TYR A 22 0.240 3.588 1.998 1.00 2.01 C ATOM 356 CZ TYR A 22 -0.917 3.368 2.760 1.00 1.03 C ATOM 357 OH TYR A 22 -0.855 3.440 4.119 1.00 1.14 O ATOM 0 H TYR A 22 -2.625 0.806 -1.029 1.00 0.63 H new ATOM 0 HA TYR A 22 -0.703 1.552 -3.136 1.00 0.70 H new ATOM 0 HB2 TYR A 22 -0.290 3.568 -2.016 1.00 0.82 H new ATOM 0 HB3 TYR A 22 -2.032 3.417 -1.888 1.00 0.82 H new ATOM 0 HD1 TYR A 22 -3.075 2.631 0.235 1.00 2.42 H new ATOM 0 HD2 TYR A 22 1.099 3.653 0.017 1.00 1.92 H new ATOM 0 HE1 TYR A 22 -2.996 2.795 2.711 1.00 2.41 H new ATOM 0 HE2 TYR A 22 1.165 3.849 2.491 1.00 2.01 H new ATOM 0 HH TYR A 22 -0.693 2.546 4.487 1.00 1.14 H new ATOM 367 N LYS A 23 1.312 1.157 -1.456 1.00 0.68 N ATOM 368 CA LYS A 23 2.410 0.678 -0.626 1.00 0.78 C ATOM 369 C LYS A 23 3.199 1.873 -0.116 1.00 0.99 C ATOM 370 O LYS A 23 3.378 2.815 -0.875 1.00 1.58 O ATOM 371 CB LYS A 23 3.299 -0.240 -1.470 1.00 0.99 C ATOM 372 CG LYS A 23 4.467 -0.782 -0.638 1.00 1.39 C ATOM 373 CD LYS A 23 5.158 -1.916 -1.398 1.00 1.27 C ATOM 374 CE LYS A 23 6.493 -2.341 -0.784 1.00 2.91 C ATOM 375 NZ LYS A 23 6.392 -2.565 0.673 1.00 4.77 N ATOM 0 H LYS A 23 1.602 1.824 -2.171 1.00 0.68 H new ATOM 0 HA LYS A 23 2.033 0.117 0.229 1.00 0.78 H new ATOM 0 HB2 LYS A 23 2.708 -1.069 -1.859 1.00 0.99 H new ATOM 0 HB3 LYS A 23 3.683 0.308 -2.330 1.00 0.99 H new ATOM 0 HG2 LYS A 23 5.179 0.016 -0.430 1.00 1.39 H new ATOM 0 HG3 LYS A 23 4.104 -1.144 0.324 1.00 1.39 H new ATOM 0 HD2 LYS A 23 4.492 -2.778 -1.431 1.00 1.27 H new ATOM 0 HD3 LYS A 23 5.325 -1.602 -2.428 1.00 1.27 H new ATOM 0 HE2 LYS A 23 6.838 -3.255 -1.267 1.00 2.91 H new ATOM 0 HE3 LYS A 23 7.242 -1.574 -0.981 1.00 2.91 H new ATOM 0 HZ1 LYS A 23 7.031 -3.337 0.951 1.00 4.77 H new ATOM 0 HZ2 LYS A 23 6.660 -1.696 1.177 1.00 4.77 H new ATOM 0 HZ3 LYS A 23 5.414 -2.820 0.918 1.00 4.77 H new ATOM 389 N MET A 24 3.693 1.827 1.127 1.00 0.66 N ATOM 390 CA MET A 24 4.699 2.757 1.601 1.00 0.65 C ATOM 391 C MET A 24 5.781 1.928 2.275 1.00 0.90 C ATOM 392 O MET A 24 5.478 1.142 3.175 1.00 1.22 O ATOM 393 CB MET A 24 4.075 3.721 2.603 1.00 0.96 C ATOM 394 CG MET A 24 5.085 4.765 3.096 1.00 1.00 C ATOM 395 SD MET A 24 4.778 5.341 4.777 1.00 1.03 S ATOM 396 CE MET A 24 3.280 6.307 4.523 1.00 3.44 C ATOM 0 H MET A 24 3.401 1.142 1.824 1.00 0.66 H new ATOM 0 HA MET A 24 5.114 3.344 0.782 1.00 0.65 H new ATOM 0 HB2 MET A 24 3.227 4.226 2.141 1.00 0.96 H new ATOM 0 HB3 MET A 24 3.688 3.160 3.454 1.00 0.96 H new ATOM 0 HG2 MET A 24 6.087 4.339 3.046 1.00 1.00 H new ATOM 0 HG3 MET A 24 5.068 5.620 2.420 1.00 1.00 H new ATOM 0 HE1 MET A 24 2.736 6.389 5.464 1.00 3.44 H new ATOM 0 HE2 MET A 24 3.545 7.303 4.169 1.00 3.44 H new ATOM 0 HE3 MET A 24 2.650 5.814 3.782 1.00 3.44 H new ATOM 406 N THR A 25 7.023 2.096 1.829 1.00 1.11 N ATOM 407 CA THR A 25 8.187 1.517 2.493 1.00 1.67 C ATOM 408 C THR A 25 9.402 2.407 2.252 1.00 1.23 C ATOM 409 O THR A 25 9.293 3.417 1.569 1.00 0.68 O ATOM 410 CB THR A 25 8.415 0.087 1.981 1.00 2.37 C ATOM 411 OG1 THR A 25 7.433 -0.248 1.026 1.00 2.67 O ATOM 412 CG2 THR A 25 8.364 -0.931 3.122 1.00 3.22 C ATOM 0 H THR A 25 7.251 2.638 0.996 1.00 1.11 H new ATOM 0 HA THR A 25 8.019 1.461 3.569 1.00 1.67 H new ATOM 0 HB THR A 25 9.406 0.055 1.528 1.00 2.37 H new ATOM 0 HG1 THR A 25 7.583 0.269 0.207 1.00 2.67 H new ATOM 0 HG21 THR A 25 8.529 -1.932 2.724 1.00 3.22 H new ATOM 0 HG22 THR A 25 9.139 -0.698 3.852 1.00 3.22 H new ATOM 0 HG23 THR A 25 7.387 -0.889 3.604 1.00 3.22 H new ATOM 420 N MET A 26 10.568 2.035 2.776 1.00 1.57 N ATOM 421 CA MET A 26 11.796 2.756 2.487 1.00 1.26 C ATOM 422 C MET A 26 12.317 2.350 1.117 1.00 1.45 C ATOM 423 O MET A 26 12.355 1.165 0.793 1.00 1.88 O ATOM 424 CB MET A 26 12.849 2.430 3.542 1.00 1.34 C ATOM 425 CG MET A 26 12.406 2.902 4.928 1.00 1.53 C ATOM 426 SD MET A 26 11.549 1.646 5.909 1.00 2.47 S ATOM 427 CE MET A 26 11.181 2.616 7.385 1.00 3.07 C ATOM 0 H MET A 26 10.684 1.238 3.402 1.00 1.57 H new ATOM 0 HA MET A 26 11.590 3.826 2.498 1.00 1.26 H new ATOM 0 HB2 MET A 26 13.028 1.355 3.561 1.00 1.34 H new ATOM 0 HB3 MET A 26 13.793 2.906 3.277 1.00 1.34 H new ATOM 0 HG2 MET A 26 13.283 3.241 5.480 1.00 1.53 H new ATOM 0 HG3 MET A 26 11.750 3.765 4.812 1.00 1.53 H new ATOM 0 HE1 MET A 26 10.572 2.023 8.068 1.00 3.07 H new ATOM 0 HE2 MET A 26 12.112 2.895 7.878 1.00 3.07 H new ATOM 0 HE3 MET A 26 10.636 3.517 7.102 1.00 3.07 H new ATOM 437 N ARG A 27 12.774 3.323 0.332 1.00 1.35 N ATOM 438 CA ARG A 27 13.581 3.032 -0.839 1.00 1.71 C ATOM 439 C ARG A 27 15.004 2.623 -0.458 1.00 1.63 C ATOM 440 O ARG A 27 15.636 1.838 -1.161 1.00 1.89 O ATOM 441 CB ARG A 27 13.616 4.266 -1.746 1.00 1.89 C ATOM 442 CG ARG A 27 13.684 3.895 -3.235 1.00 2.86 C ATOM 443 CD ARG A 27 14.786 4.681 -3.966 1.00 2.88 C ATOM 444 NE ARG A 27 16.123 4.456 -3.377 1.00 3.73 N ATOM 445 CZ ARG A 27 16.838 3.323 -3.475 1.00 5.21 C ATOM 446 NH1 ARG A 27 16.411 2.339 -4.274 1.00 5.80 N ATOM 447 NH2 ARG A 27 17.970 3.172 -2.777 1.00 6.47 N ATOM 0 H ARG A 27 12.597 4.315 0.489 1.00 1.35 H new ATOM 0 HA ARG A 27 13.129 2.192 -1.366 1.00 1.71 H new ATOM 0 HB2 ARG A 27 12.728 4.872 -1.565 1.00 1.89 H new ATOM 0 HB3 ARG A 27 14.479 4.880 -1.487 1.00 1.89 H new ATOM 0 HG2 ARG A 27 13.871 2.826 -3.336 1.00 2.86 H new ATOM 0 HG3 ARG A 27 12.721 4.096 -3.705 1.00 2.86 H new ATOM 0 HD2 ARG A 27 14.801 4.390 -5.016 1.00 2.88 H new ATOM 0 HD3 ARG A 27 14.552 5.745 -3.934 1.00 2.88 H new ATOM 0 HE ARG A 27 16.538 5.226 -2.852 1.00 3.73 H new ATOM 0 HH11 ARG A 27 15.547 2.451 -4.804 1.00 5.80 H new ATOM 0 HH12 ARG A 27 16.949 1.476 -4.353 1.00 5.80 H new ATOM 0 HH21 ARG A 27 18.296 3.920 -2.165 1.00 6.47 H new ATOM 0 HH22 ARG A 27 18.507 2.309 -2.857 1.00 6.47 H new ATOM 461 N ALA A 28 15.527 3.193 0.629 1.00 1.31 N ATOM 462 CA ALA A 28 16.902 2.968 1.052 1.00 1.27 C ATOM 463 C ALA A 28 17.079 1.566 1.624 1.00 1.44 C ATOM 464 O ALA A 28 18.161 0.993 1.533 1.00 1.56 O ATOM 465 CB ALA A 28 17.288 4.020 2.096 1.00 1.07 C ATOM 0 H ALA A 28 15.005 3.823 1.238 1.00 1.31 H new ATOM 0 HA ALA A 28 17.555 3.057 0.184 1.00 1.27 H new ATOM 0 HB1 ALA A 28 18.317 3.855 2.415 1.00 1.07 H new ATOM 0 HB2 ALA A 28 17.198 5.015 1.660 1.00 1.07 H new ATOM 0 HB3 ALA A 28 16.624 3.940 2.956 1.00 1.07 H new ATOM 471 N ALA A 29 16.026 1.041 2.255 1.00 1.58 N ATOM 472 CA ALA A 29 16.136 -0.101 3.156 1.00 2.01 C ATOM 473 C ALA A 29 14.747 -0.527 3.631 1.00 2.44 C ATOM 474 O ALA A 29 14.400 -0.292 4.788 1.00 2.63 O ATOM 475 CB ALA A 29 17.037 0.266 4.347 1.00 1.98 C ATOM 0 H ALA A 29 15.076 1.397 2.154 1.00 1.58 H new ATOM 0 HA ALA A 29 16.586 -0.941 2.627 1.00 2.01 H new ATOM 0 HB1 ALA A 29 17.118 -0.588 5.019 1.00 1.98 H new ATOM 0 HB2 ALA A 29 18.028 0.537 3.983 1.00 1.98 H new ATOM 0 HB3 ALA A 29 16.604 1.110 4.884 1.00 1.98 H new ATOM 481 N PRO A 30 13.936 -1.143 2.756 1.00 2.76 N ATOM 482 CA PRO A 30 12.619 -1.656 3.098 1.00 3.24 C ATOM 483 C PRO A 30 12.735 -2.912 3.968 1.00 3.85 C ATOM 484 O PRO A 30 12.282 -3.989 3.589 1.00 4.30 O ATOM 485 CB PRO A 30 11.913 -1.910 1.761 1.00 3.48 C ATOM 486 CG PRO A 30 13.022 -2.004 0.711 1.00 3.40 C ATOM 487 CD PRO A 30 14.263 -1.398 1.365 1.00 2.85 C ATOM 0 HA PRO A 30 12.040 -0.953 3.697 1.00 3.24 H new ATOM 0 HB2 PRO A 30 11.330 -2.830 1.796 1.00 3.48 H new ATOM 0 HB3 PRO A 30 11.220 -1.102 1.526 1.00 3.48 H new ATOM 0 HG2 PRO A 30 13.199 -3.039 0.420 1.00 3.40 H new ATOM 0 HG3 PRO A 30 12.751 -1.460 -0.194 1.00 3.40 H new ATOM 0 HD2 PRO A 30 15.110 -2.080 1.288 1.00 2.85 H new ATOM 0 HD3 PRO A 30 14.550 -0.475 0.862 1.00 2.85 H new ATOM 495 N MET A 31 13.325 -2.763 5.155 1.00 3.94 N ATOM 496 CA MET A 31 13.391 -3.811 6.155 1.00 4.48 C ATOM 497 C MET A 31 12.123 -3.787 7.007 1.00 4.67 C ATOM 498 O MET A 31 11.576 -4.834 7.344 1.00 5.15 O ATOM 499 CB MET A 31 14.650 -3.618 7.002 1.00 4.55 C ATOM 500 CG MET A 31 14.802 -4.774 7.994 1.00 5.28 C ATOM 501 SD MET A 31 14.058 -4.452 9.613 1.00 7.11 S ATOM 502 CE MET A 31 14.337 -6.041 10.415 1.00 7.35 C ATOM 0 H MET A 31 13.775 -1.895 5.446 1.00 3.94 H new ATOM 0 HA MET A 31 13.450 -4.789 5.678 1.00 4.48 H new ATOM 0 HB2 MET A 31 15.527 -3.565 6.357 1.00 4.55 H new ATOM 0 HB3 MET A 31 14.593 -2.672 7.541 1.00 4.55 H new ATOM 0 HG2 MET A 31 14.348 -5.668 7.567 1.00 5.28 H new ATOM 0 HG3 MET A 31 15.862 -4.988 8.128 1.00 5.28 H new ATOM 0 HE1 MET A 31 13.936 -6.013 11.428 1.00 7.35 H new ATOM 0 HE2 MET A 31 13.838 -6.827 9.849 1.00 7.35 H new ATOM 0 HE3 MET A 31 15.407 -6.246 10.454 1.00 7.35 H new ATOM 512 N VAL A 32 11.623 -2.583 7.307 1.00 4.29 N ATOM 513 CA VAL A 32 10.444 -2.406 8.137 1.00 4.46 C ATOM 514 C VAL A 32 9.187 -2.313 7.264 1.00 3.80 C ATOM 515 O VAL A 32 9.150 -1.516 6.326 1.00 2.79 O ATOM 516 CB VAL A 32 10.599 -1.156 9.012 1.00 4.54 C ATOM 517 CG1 VAL A 32 9.349 -0.942 9.878 1.00 4.87 C ATOM 518 CG2 VAL A 32 11.828 -1.308 9.917 1.00 5.45 C ATOM 0 H VAL A 32 12.031 -1.708 6.977 1.00 4.29 H new ATOM 0 HA VAL A 32 10.337 -3.271 8.791 1.00 4.46 H new ATOM 0 HB VAL A 32 10.726 -0.291 8.361 1.00 4.54 H new ATOM 0 HG11 VAL A 32 9.479 -0.050 10.491 1.00 4.87 H new ATOM 0 HG12 VAL A 32 8.478 -0.816 9.235 1.00 4.87 H new ATOM 0 HG13 VAL A 32 9.201 -1.808 10.524 1.00 4.87 H new ATOM 0 HG21 VAL A 32 11.935 -0.418 10.537 1.00 5.45 H new ATOM 0 HG22 VAL A 32 11.704 -2.183 10.555 1.00 5.45 H new ATOM 0 HG23 VAL A 32 12.720 -1.431 9.302 1.00 5.45 H new ATOM 528 N PRO A 33 8.148 -3.115 7.564 1.00 4.48 N ATOM 529 CA PRO A 33 6.827 -2.930 6.999 1.00 4.01 C ATOM 530 C PRO A 33 6.201 -1.681 7.619 1.00 3.32 C ATOM 531 O PRO A 33 5.866 -1.684 8.801 1.00 4.04 O ATOM 532 CB PRO A 33 6.028 -4.195 7.337 1.00 5.18 C ATOM 533 CG PRO A 33 6.801 -4.898 8.452 1.00 6.19 C ATOM 534 CD PRO A 33 8.171 -4.221 8.508 1.00 5.77 C ATOM 0 HA PRO A 33 6.847 -2.786 5.919 1.00 4.01 H new ATOM 0 HB2 PRO A 33 5.018 -3.943 7.661 1.00 5.18 H new ATOM 0 HB3 PRO A 33 5.931 -4.840 6.464 1.00 5.18 H new ATOM 0 HG2 PRO A 33 6.281 -4.805 9.405 1.00 6.19 H new ATOM 0 HG3 PRO A 33 6.901 -5.964 8.246 1.00 6.19 H new ATOM 0 HD2 PRO A 33 8.381 -3.862 9.515 1.00 5.77 H new ATOM 0 HD3 PRO A 33 8.960 -4.928 8.251 1.00 5.77 H new ATOM 542 N VAL A 34 6.078 -0.608 6.836 1.00 2.20 N ATOM 543 CA VAL A 34 5.740 0.700 7.372 1.00 2.13 C ATOM 544 C VAL A 34 4.230 0.860 7.493 1.00 1.95 C ATOM 545 O VAL A 34 3.704 0.900 8.603 1.00 2.31 O ATOM 546 CB VAL A 34 6.361 1.813 6.512 1.00 2.01 C ATOM 547 CG1 VAL A 34 6.095 3.192 7.126 1.00 2.33 C ATOM 548 CG2 VAL A 34 7.870 1.602 6.361 1.00 2.24 C ATOM 0 H VAL A 34 6.209 -0.626 5.825 1.00 2.20 H new ATOM 0 HA VAL A 34 6.159 0.784 8.375 1.00 2.13 H new ATOM 0 HB VAL A 34 5.895 1.770 5.528 1.00 2.01 H new ATOM 0 HG11 VAL A 34 6.544 3.962 6.499 1.00 2.33 H new ATOM 0 HG12 VAL A 34 5.020 3.360 7.192 1.00 2.33 H new ATOM 0 HG13 VAL A 34 6.531 3.236 8.124 1.00 2.33 H new ATOM 0 HG21 VAL A 34 8.290 2.400 5.749 1.00 2.24 H new ATOM 0 HG22 VAL A 34 8.339 1.614 7.345 1.00 2.24 H new ATOM 0 HG23 VAL A 34 8.057 0.641 5.882 1.00 2.24 H new ATOM 558 N LYS A 35 3.546 1.039 6.357 1.00 1.54 N ATOM 559 CA LYS A 35 2.161 1.474 6.372 1.00 1.60 C ATOM 560 C LYS A 35 1.311 0.439 5.668 1.00 1.60 C ATOM 561 O LYS A 35 0.555 -0.281 6.316 1.00 3.21 O ATOM 562 CB LYS A 35 2.050 2.876 5.745 1.00 1.56 C ATOM 563 CG LYS A 35 1.165 3.800 6.584 1.00 2.39 C ATOM 564 CD LYS A 35 1.951 4.309 7.801 1.00 2.64 C ATOM 565 CE LYS A 35 1.058 5.188 8.684 1.00 3.40 C ATOM 566 NZ LYS A 35 1.783 5.676 9.874 1.00 3.70 N ATOM 0 H LYS A 35 3.933 0.888 5.426 1.00 1.54 H new ATOM 0 HA LYS A 35 1.791 1.559 7.394 1.00 1.60 H new ATOM 0 HB2 LYS A 35 3.044 3.312 5.649 1.00 1.56 H new ATOM 0 HB3 LYS A 35 1.640 2.794 4.739 1.00 1.56 H new ATOM 0 HG2 LYS A 35 0.827 4.642 5.980 1.00 2.39 H new ATOM 0 HG3 LYS A 35 0.274 3.265 6.913 1.00 2.39 H new ATOM 0 HD2 LYS A 35 2.326 3.464 8.379 1.00 2.64 H new ATOM 0 HD3 LYS A 35 2.819 4.879 7.469 1.00 2.64 H new ATOM 0 HE2 LYS A 35 0.695 6.037 8.105 1.00 3.40 H new ATOM 0 HE3 LYS A 35 0.183 4.619 8.998 1.00 3.40 H new ATOM 0 HZ1 LYS A 35 1.149 6.267 10.449 1.00 3.70 H new ATOM 0 HZ2 LYS A 35 2.108 4.866 10.439 1.00 3.70 H new ATOM 0 HZ3 LYS A 35 2.604 6.240 9.574 1.00 3.70 H new ATOM 580 N ARG A 36 1.449 0.365 4.339 1.00 1.19 N ATOM 581 CA ARG A 36 0.561 -0.422 3.504 1.00 1.04 C ATOM 582 C ARG A 36 -0.891 0.052 3.636 1.00 1.34 C ATOM 583 O ARG A 36 -1.244 0.852 4.504 1.00 2.31 O ATOM 584 CB ARG A 36 0.685 -1.907 3.893 1.00 1.15 C ATOM 585 CG ARG A 36 1.291 -2.746 2.779 1.00 1.14 C ATOM 586 CD ARG A 36 0.278 -2.996 1.672 1.00 2.71 C ATOM 587 NE ARG A 36 0.598 -4.251 0.984 1.00 2.34 N ATOM 588 CZ ARG A 36 1.396 -4.356 -0.085 1.00 3.03 C ATOM 589 NH1 ARG A 36 1.927 -3.265 -0.631 1.00 4.40 N ATOM 590 NH2 ARG A 36 1.663 -5.540 -0.627 1.00 3.07 N ATOM 0 H ARG A 36 2.181 0.852 3.822 1.00 1.19 H new ATOM 0 HA ARG A 36 0.851 -0.294 2.461 1.00 1.04 H new ATOM 0 HB2 ARG A 36 1.301 -1.996 4.788 1.00 1.15 H new ATOM 0 HB3 ARG A 36 -0.301 -2.298 4.144 1.00 1.15 H new ATOM 0 HG2 ARG A 36 2.164 -2.238 2.370 1.00 1.14 H new ATOM 0 HG3 ARG A 36 1.636 -3.698 3.183 1.00 1.14 H new ATOM 0 HD2 ARG A 36 -0.727 -3.045 2.090 1.00 2.71 H new ATOM 0 HD3 ARG A 36 0.288 -2.168 0.963 1.00 2.71 H new ATOM 0 HE ARG A 36 0.181 -5.108 1.348 1.00 2.34 H new ATOM 0 HH11 ARG A 36 1.726 -2.347 -0.235 1.00 4.40 H new ATOM 0 HH12 ARG A 36 2.535 -3.347 -1.446 1.00 4.40 H new ATOM 0 HH21 ARG A 36 1.257 -6.387 -0.228 1.00 3.07 H new ATOM 0 HH22 ARG A 36 2.273 -5.602 -1.442 1.00 3.07 H new ATOM 604 N GLY A 37 -1.759 -0.476 2.777 1.00 0.78 N ATOM 605 CA GLY A 37 -3.185 -0.501 3.031 1.00 0.81 C ATOM 606 C GLY A 37 -3.938 0.155 1.890 1.00 0.61 C ATOM 607 O GLY A 37 -3.497 0.100 0.738 1.00 0.66 O ATOM 0 H GLY A 37 -1.488 -0.896 1.888 1.00 0.78 H new ATOM 0 HA2 GLY A 37 -3.521 -1.531 3.152 1.00 0.81 H new ATOM 0 HA3 GLY A 37 -3.403 0.017 3.965 1.00 0.81 H new ATOM 611 N CYS A 38 -5.069 0.774 2.243 1.00 0.57 N ATOM 612 CA CYS A 38 -5.955 1.434 1.306 1.00 0.46 C ATOM 613 C CYS A 38 -5.913 2.933 1.539 1.00 0.48 C ATOM 614 O CYS A 38 -5.663 3.409 2.657 1.00 0.61 O ATOM 615 CB CYS A 38 -7.399 0.938 1.444 1.00 0.42 C ATOM 616 SG CYS A 38 -7.628 -0.846 1.548 1.00 0.79 S ATOM 0 H CYS A 38 -5.392 0.826 3.209 1.00 0.57 H new ATOM 0 HA CYS A 38 -5.613 1.198 0.298 1.00 0.46 H new ATOM 0 HB2 CYS A 38 -7.832 1.390 2.336 1.00 0.42 H new ATOM 0 HB3 CYS A 38 -7.970 1.306 0.591 1.00 0.42 H new ATOM 621 N ILE A 39 -6.185 3.692 0.483 1.00 0.41 N ATOM 622 CA ILE A 39 -6.146 5.132 0.558 1.00 0.46 C ATOM 623 C ILE A 39 -7.209 5.672 -0.390 1.00 0.43 C ATOM 624 O ILE A 39 -7.716 4.934 -1.235 1.00 0.42 O ATOM 625 CB ILE A 39 -4.695 5.601 0.334 1.00 0.48 C ATOM 626 CG1 ILE A 39 -4.524 7.102 0.605 1.00 0.62 C ATOM 627 CG2 ILE A 39 -4.154 5.189 -1.038 1.00 0.43 C ATOM 628 CD1 ILE A 39 -3.054 7.515 0.725 1.00 0.74 C ATOM 0 H ILE A 39 -6.435 3.324 -0.435 1.00 0.41 H new ATOM 0 HA ILE A 39 -6.404 5.537 1.536 1.00 0.46 H new ATOM 0 HB ILE A 39 -4.083 5.081 1.071 1.00 0.48 H new ATOM 0 HG12 ILE A 39 -4.992 7.668 -0.200 1.00 0.62 H new ATOM 0 HG13 ILE A 39 -5.047 7.363 1.525 1.00 0.62 H new ATOM 0 HG21 ILE A 39 -3.129 5.543 -1.146 1.00 0.43 H new ATOM 0 HG22 ILE A 39 -4.174 4.103 -1.126 1.00 0.43 H new ATOM 0 HG23 ILE A 39 -4.774 5.627 -1.820 1.00 0.43 H new ATOM 0 HD11 ILE A 39 -2.991 8.586 0.916 1.00 0.74 H new ATOM 0 HD12 ILE A 39 -2.589 6.972 1.548 1.00 0.74 H new ATOM 0 HD13 ILE A 39 -2.533 7.281 -0.204 1.00 0.74 H new ATOM 640 N ASP A 40 -7.550 6.943 -0.212 1.00 0.47 N ATOM 641 CA ASP A 40 -8.537 7.677 -0.983 1.00 0.52 C ATOM 642 C ASP A 40 -8.007 7.994 -2.375 1.00 0.60 C ATOM 643 O ASP A 40 -8.602 7.558 -3.360 1.00 0.69 O ATOM 644 CB ASP A 40 -8.959 8.963 -0.251 1.00 0.58 C ATOM 645 CG ASP A 40 -7.848 9.608 0.575 1.00 1.94 C ATOM 646 OD1 ASP A 40 -7.353 8.912 1.494 1.00 2.95 O ATOM 647 OD2 ASP A 40 -7.470 10.747 0.240 1.00 3.38 O ATOM 0 H ASP A 40 -7.120 7.517 0.514 1.00 0.47 H new ATOM 0 HA ASP A 40 -9.420 7.047 -1.092 1.00 0.52 H new ATOM 0 HB2 ASP A 40 -9.316 9.685 -0.985 1.00 0.58 H new ATOM 0 HB3 ASP A 40 -9.799 8.735 0.406 1.00 0.58 H new ATOM 652 N VAL A 41 -6.893 8.709 -2.474 1.00 0.65 N ATOM 653 CA VAL A 41 -6.267 9.039 -3.744 1.00 0.78 C ATOM 654 C VAL A 41 -4.817 8.581 -3.698 1.00 0.81 C ATOM 655 O VAL A 41 -4.268 8.353 -2.623 1.00 0.77 O ATOM 656 CB VAL A 41 -6.405 10.543 -4.027 1.00 0.91 C ATOM 657 CG1 VAL A 41 -6.068 11.370 -2.782 1.00 0.93 C ATOM 658 CG2 VAL A 41 -5.555 10.992 -5.226 1.00 1.08 C ATOM 0 H VAL A 41 -6.395 9.079 -1.664 1.00 0.65 H new ATOM 0 HA VAL A 41 -6.762 8.523 -4.567 1.00 0.78 H new ATOM 0 HB VAL A 41 -7.448 10.721 -4.289 1.00 0.91 H new ATOM 0 HG11 VAL A 41 -6.174 12.431 -3.010 1.00 0.93 H new ATOM 0 HG12 VAL A 41 -6.748 11.103 -1.973 1.00 0.93 H new ATOM 0 HG13 VAL A 41 -5.042 11.165 -2.476 1.00 0.93 H new ATOM 0 HG21 VAL A 41 -5.687 12.062 -5.385 1.00 1.08 H new ATOM 0 HG22 VAL A 41 -4.504 10.782 -5.026 1.00 1.08 H new ATOM 0 HG23 VAL A 41 -5.870 10.451 -6.118 1.00 1.08 H new ATOM 668 N CYS A 42 -4.214 8.435 -4.878 1.00 0.93 N ATOM 669 CA CYS A 42 -2.811 8.108 -5.056 1.00 0.99 C ATOM 670 C CYS A 42 -1.929 8.916 -4.097 1.00 1.00 C ATOM 671 O CYS A 42 -1.866 10.141 -4.224 1.00 1.04 O ATOM 672 CB CYS A 42 -2.402 8.424 -6.501 1.00 1.10 C ATOM 673 SG CYS A 42 -0.998 7.520 -7.224 1.00 1.19 S ATOM 0 H CYS A 42 -4.711 8.546 -5.762 1.00 0.93 H new ATOM 0 HA CYS A 42 -2.673 7.048 -4.842 1.00 0.99 H new ATOM 0 HB2 CYS A 42 -3.270 8.251 -7.137 1.00 1.10 H new ATOM 0 HB3 CYS A 42 -2.174 9.489 -6.556 1.00 1.10 H new ATOM 678 N PRO A 43 -1.223 8.267 -3.164 1.00 1.00 N ATOM 679 CA PRO A 43 -0.079 8.880 -2.528 1.00 1.10 C ATOM 680 C PRO A 43 1.039 9.023 -3.562 1.00 1.27 C ATOM 681 O PRO A 43 0.963 8.449 -4.649 1.00 1.51 O ATOM 682 CB PRO A 43 0.300 7.962 -1.371 1.00 1.09 C ATOM 683 CG PRO A 43 -0.376 6.617 -1.654 1.00 0.99 C ATOM 684 CD PRO A 43 -1.413 6.896 -2.738 1.00 0.95 C ATOM 0 HA PRO A 43 -0.281 9.880 -2.145 1.00 1.10 H new ATOM 0 HB2 PRO A 43 1.382 7.847 -1.303 1.00 1.09 H new ATOM 0 HB3 PRO A 43 -0.037 8.375 -0.420 1.00 1.09 H new ATOM 0 HG2 PRO A 43 0.350 5.876 -1.988 1.00 0.99 H new ATOM 0 HG3 PRO A 43 -0.847 6.219 -0.755 1.00 0.99 H new ATOM 0 HD2 PRO A 43 -1.288 6.211 -3.577 1.00 0.95 H new ATOM 0 HD3 PRO A 43 -2.422 6.748 -2.353 1.00 0.95 H new ATOM 692 N LYS A 44 2.056 9.829 -3.248 1.00 1.26 N ATOM 693 CA LYS A 44 3.094 10.195 -4.203 1.00 1.33 C ATOM 694 C LYS A 44 4.423 9.599 -3.764 1.00 1.36 C ATOM 695 O LYS A 44 4.618 9.305 -2.587 1.00 1.56 O ATOM 696 CB LYS A 44 3.152 11.722 -4.358 1.00 1.44 C ATOM 697 CG LYS A 44 2.492 12.178 -5.666 1.00 1.80 C ATOM 698 CD LYS A 44 0.972 11.920 -5.628 1.00 2.99 C ATOM 699 CE LYS A 44 0.243 12.611 -6.787 1.00 3.59 C ATOM 700 NZ LYS A 44 0.638 12.046 -8.094 1.00 4.43 N ATOM 0 H LYS A 44 2.179 10.244 -2.324 1.00 1.26 H new ATOM 0 HA LYS A 44 2.862 9.785 -5.186 1.00 1.33 H new ATOM 0 HB2 LYS A 44 2.652 12.194 -3.513 1.00 1.44 H new ATOM 0 HB3 LYS A 44 4.191 12.052 -4.339 1.00 1.44 H new ATOM 0 HG2 LYS A 44 2.682 13.240 -5.824 1.00 1.80 H new ATOM 0 HG3 LYS A 44 2.935 11.646 -6.508 1.00 1.80 H new ATOM 0 HD2 LYS A 44 0.785 10.847 -5.670 1.00 2.99 H new ATOM 0 HD3 LYS A 44 0.567 12.277 -4.681 1.00 2.99 H new ATOM 0 HE2 LYS A 44 -0.834 12.505 -6.655 1.00 3.59 H new ATOM 0 HE3 LYS A 44 0.462 13.679 -6.770 1.00 3.59 H new ATOM 0 HZ1 LYS A 44 0.125 12.537 -8.854 1.00 4.43 H new ATOM 0 HZ2 LYS A 44 1.662 12.170 -8.231 1.00 4.43 H new ATOM 0 HZ3 LYS A 44 0.405 11.033 -8.119 1.00 4.43 H new ATOM 714 N SER A 45 5.319 9.402 -4.732 1.00 1.30 N ATOM 715 CA SER A 45 6.556 8.671 -4.535 1.00 1.43 C ATOM 716 C SER A 45 7.710 9.626 -4.274 1.00 1.59 C ATOM 717 O SER A 45 7.632 10.804 -4.617 1.00 1.48 O ATOM 718 CB SER A 45 6.829 7.781 -5.752 1.00 1.62 C ATOM 719 OG SER A 45 5.696 6.976 -6.026 1.00 1.94 O ATOM 0 H SER A 45 5.198 9.752 -5.682 1.00 1.30 H new ATOM 0 HA SER A 45 6.458 8.033 -3.657 1.00 1.43 H new ATOM 0 HB2 SER A 45 7.065 8.398 -6.619 1.00 1.62 H new ATOM 0 HB3 SER A 45 7.697 7.150 -5.564 1.00 1.62 H new ATOM 0 HG SER A 45 5.877 6.411 -6.806 1.00 1.94 H new ATOM 725 N SER A 46 8.787 9.116 -3.675 1.00 1.94 N ATOM 726 CA SER A 46 9.957 9.918 -3.371 1.00 2.16 C ATOM 727 C SER A 46 11.204 9.048 -3.412 1.00 2.27 C ATOM 728 O SER A 46 11.123 7.833 -3.581 1.00 2.15 O ATOM 729 CB SER A 46 9.787 10.547 -1.989 1.00 2.11 C ATOM 730 OG SER A 46 9.624 9.528 -1.025 1.00 1.98 O ATOM 0 H SER A 46 8.866 8.140 -3.391 1.00 1.94 H new ATOM 0 HA SER A 46 10.066 10.710 -4.112 1.00 2.16 H new ATOM 0 HB2 SER A 46 10.657 11.157 -1.746 1.00 2.11 H new ATOM 0 HB3 SER A 46 8.922 11.210 -1.983 1.00 2.11 H new ATOM 0 HG SER A 46 9.468 8.672 -1.477 1.00 1.98 H new ATOM 736 N LEU A 47 12.366 9.693 -3.281 1.00 2.60 N ATOM 737 CA LEU A 47 13.636 8.986 -3.307 1.00 2.73 C ATOM 738 C LEU A 47 13.808 8.303 -1.961 1.00 2.13 C ATOM 739 O LEU A 47 14.306 7.188 -1.873 1.00 2.08 O ATOM 740 CB LEU A 47 14.757 9.965 -3.665 1.00 3.33 C ATOM 741 CG LEU A 47 16.165 9.545 -3.214 1.00 3.42 C ATOM 742 CD1 LEU A 47 16.398 9.687 -1.711 1.00 2.87 C ATOM 743 CD2 LEU A 47 16.529 8.142 -3.749 1.00 3.58 C ATOM 0 H LEU A 47 12.447 10.702 -3.156 1.00 2.60 H new ATOM 0 HA LEU A 47 13.668 8.212 -4.074 1.00 2.73 H new ATOM 0 HB2 LEU A 47 14.766 10.102 -4.746 1.00 3.33 H new ATOM 0 HB3 LEU A 47 14.526 10.934 -3.223 1.00 3.33 H new ATOM 0 HG LEU A 47 16.857 10.256 -3.665 1.00 3.42 H new ATOM 0 HD11 LEU A 47 17.413 9.372 -1.469 1.00 2.87 H new ATOM 0 HD12 LEU A 47 16.262 10.728 -1.418 1.00 2.87 H new ATOM 0 HD13 LEU A 47 15.686 9.062 -1.172 1.00 2.87 H new ATOM 0 HD21 LEU A 47 17.531 7.873 -3.413 1.00 3.58 H new ATOM 0 HD22 LEU A 47 15.812 7.412 -3.373 1.00 3.58 H new ATOM 0 HD23 LEU A 47 16.502 8.150 -4.839 1.00 3.58 H new ATOM 755 N LEU A 48 13.317 8.959 -0.911 1.00 1.89 N ATOM 756 CA LEU A 48 13.340 8.419 0.429 1.00 1.54 C ATOM 757 C LEU A 48 12.313 7.295 0.566 1.00 1.36 C ATOM 758 O LEU A 48 12.684 6.169 0.914 1.00 1.40 O ATOM 759 CB LEU A 48 13.080 9.545 1.433 1.00 1.77 C ATOM 760 CG LEU A 48 14.162 10.638 1.404 1.00 2.63 C ATOM 761 CD1 LEU A 48 13.694 11.829 2.244 1.00 3.25 C ATOM 762 CD2 LEU A 48 15.503 10.114 1.936 1.00 3.59 C ATOM 0 H LEU A 48 12.892 9.884 -0.976 1.00 1.89 H new ATOM 0 HA LEU A 48 14.321 7.991 0.637 1.00 1.54 H new ATOM 0 HB2 LEU A 48 12.110 9.996 1.222 1.00 1.77 H new ATOM 0 HB3 LEU A 48 13.024 9.124 2.437 1.00 1.77 H new ATOM 0 HG LEU A 48 14.315 10.948 0.370 1.00 2.63 H new ATOM 0 HD11 LEU A 48 14.457 12.608 2.228 1.00 3.25 H new ATOM 0 HD12 LEU A 48 12.765 12.222 1.832 1.00 3.25 H new ATOM 0 HD13 LEU A 48 13.527 11.506 3.272 1.00 3.25 H new ATOM 0 HD21 LEU A 48 16.245 10.912 1.901 1.00 3.59 H new ATOM 0 HD22 LEU A 48 15.380 9.778 2.965 1.00 3.59 H new ATOM 0 HD23 LEU A 48 15.838 9.280 1.319 1.00 3.59 H new ATOM 774 N ILE A 49 11.045 7.564 0.272 1.00 1.23 N ATOM 775 CA ILE A 49 9.960 6.642 0.558 1.00 1.02 C ATOM 776 C ILE A 49 9.432 6.050 -0.746 1.00 1.23 C ATOM 777 O ILE A 49 9.058 6.793 -1.661 1.00 1.59 O ATOM 778 CB ILE A 49 8.870 7.365 1.355 1.00 1.12 C ATOM 779 CG1 ILE A 49 9.462 8.079 2.588 1.00 1.39 C ATOM 780 CG2 ILE A 49 7.796 6.369 1.797 1.00 0.86 C ATOM 781 CD1 ILE A 49 9.290 9.595 2.468 1.00 3.09 C ATOM 0 H ILE A 49 10.744 8.431 -0.173 1.00 1.23 H new ATOM 0 HA ILE A 49 10.318 5.814 1.170 1.00 1.02 H new ATOM 0 HB ILE A 49 8.421 8.118 0.707 1.00 1.12 H new ATOM 0 HG12 ILE A 49 8.969 7.722 3.493 1.00 1.39 H new ATOM 0 HG13 ILE A 49 10.520 7.834 2.683 1.00 1.39 H new ATOM 0 HG21 ILE A 49 7.025 6.892 2.363 1.00 0.86 H new ATOM 0 HG22 ILE A 49 7.348 5.903 0.919 1.00 0.86 H new ATOM 0 HG23 ILE A 49 8.248 5.601 2.424 1.00 0.86 H new ATOM 0 HD11 ILE A 49 9.714 10.080 3.347 1.00 3.09 H new ATOM 0 HD12 ILE A 49 9.804 9.950 1.575 1.00 3.09 H new ATOM 0 HD13 ILE A 49 8.229 9.836 2.396 1.00 3.09 H new ATOM 793 N LYS A 50 9.415 4.714 -0.816 1.00 1.15 N ATOM 794 CA LYS A 50 9.074 3.968 -2.006 1.00 1.54 C ATOM 795 C LYS A 50 7.589 3.669 -1.939 1.00 1.27 C ATOM 796 O LYS A 50 7.068 3.311 -0.879 1.00 0.90 O ATOM 797 CB LYS A 50 9.929 2.696 -2.106 1.00 1.95 C ATOM 798 CG LYS A 50 9.253 1.631 -2.981 1.00 2.25 C ATOM 799 CD LYS A 50 10.266 0.557 -3.390 1.00 3.19 C ATOM 800 CE LYS A 50 9.627 -0.414 -4.395 1.00 4.00 C ATOM 801 NZ LYS A 50 10.581 -1.449 -4.843 1.00 5.02 N ATOM 0 H LYS A 50 9.646 4.118 -0.021 1.00 1.15 H new ATOM 0 HA LYS A 50 9.284 4.541 -2.909 1.00 1.54 H new ATOM 0 HB2 LYS A 50 10.905 2.944 -2.522 1.00 1.95 H new ATOM 0 HB3 LYS A 50 10.101 2.293 -1.108 1.00 1.95 H new ATOM 0 HG2 LYS A 50 8.428 1.173 -2.436 1.00 2.25 H new ATOM 0 HG3 LYS A 50 8.828 2.097 -3.870 1.00 2.25 H new ATOM 0 HD2 LYS A 50 11.145 1.025 -3.833 1.00 3.19 H new ATOM 0 HD3 LYS A 50 10.605 0.011 -2.510 1.00 3.19 H new ATOM 0 HE2 LYS A 50 8.761 -0.892 -3.938 1.00 4.00 H new ATOM 0 HE3 LYS A 50 9.264 0.144 -5.258 1.00 4.00 H new ATOM 0 HZ1 LYS A 50 10.112 -2.084 -5.520 1.00 5.02 H new ATOM 0 HZ2 LYS A 50 11.396 -0.995 -5.302 1.00 5.02 H new ATOM 0 HZ3 LYS A 50 10.908 -1.998 -4.023 1.00 5.02 H new ATOM 815 N TYR A 51 6.941 3.807 -3.094 1.00 1.75 N ATOM 816 CA TYR A 51 5.514 3.981 -3.192 1.00 1.17 C ATOM 817 C TYR A 51 5.009 3.402 -4.497 1.00 1.10 C ATOM 818 O TYR A 51 5.755 3.334 -5.473 1.00 1.52 O ATOM 819 CB TYR A 51 5.214 5.480 -3.168 1.00 1.47 C ATOM 820 CG TYR A 51 4.673 5.985 -1.854 1.00 1.33 C ATOM 821 CD1 TYR A 51 3.364 5.643 -1.483 1.00 2.23 C ATOM 822 CD2 TYR A 51 5.447 6.818 -1.028 1.00 2.19 C ATOM 823 CE1 TYR A 51 2.851 6.074 -0.252 1.00 2.42 C ATOM 824 CE2 TYR A 51 4.898 7.320 0.163 1.00 2.11 C ATOM 825 CZ TYR A 51 3.592 6.964 0.536 1.00 1.55 C ATOM 826 OH TYR A 51 3.037 7.486 1.662 1.00 1.84 O ATOM 0 H TYR A 51 7.412 3.799 -3.999 1.00 1.75 H new ATOM 0 HA TYR A 51 5.023 3.472 -2.363 1.00 1.17 H new ATOM 0 HB2 TYR A 51 6.128 6.025 -3.405 1.00 1.47 H new ATOM 0 HB3 TYR A 51 4.495 5.707 -3.955 1.00 1.47 H new ATOM 0 HD1 TYR A 51 2.752 5.048 -2.145 1.00 2.23 H new ATOM 0 HD2 TYR A 51 6.459 7.071 -1.308 1.00 2.19 H new ATOM 0 HE1 TYR A 51 1.888 5.721 0.088 1.00 2.42 H new ATOM 0 HE2 TYR A 51 5.479 7.979 0.791 1.00 2.11 H new ATOM 0 HH TYR A 51 3.680 8.084 2.097 1.00 1.84 H new ATOM 836 N MET A 52 3.721 3.059 -4.509 1.00 0.86 N ATOM 837 CA MET A 52 2.942 2.927 -5.722 1.00 0.94 C ATOM 838 C MET A 52 1.463 2.989 -5.357 1.00 0.91 C ATOM 839 O MET A 52 1.126 2.885 -4.174 1.00 1.13 O ATOM 840 CB MET A 52 3.271 1.618 -6.443 1.00 1.30 C ATOM 841 CG MET A 52 3.160 0.410 -5.512 1.00 2.38 C ATOM 842 SD MET A 52 3.213 -1.153 -6.407 1.00 3.38 S ATOM 843 CE MET A 52 3.137 -2.304 -5.024 1.00 5.05 C ATOM 0 H MET A 52 3.190 2.864 -3.660 1.00 0.86 H new ATOM 0 HA MET A 52 3.186 3.741 -6.404 1.00 0.94 H new ATOM 0 HB2 MET A 52 2.594 1.489 -7.287 1.00 1.30 H new ATOM 0 HB3 MET A 52 4.281 1.671 -6.849 1.00 1.30 H new ATOM 0 HG2 MET A 52 3.973 0.438 -4.786 1.00 2.38 H new ATOM 0 HG3 MET A 52 2.228 0.472 -4.950 1.00 2.38 H new ATOM 0 HE1 MET A 52 3.106 -3.326 -5.402 1.00 5.05 H new ATOM 0 HE2 MET A 52 4.018 -2.176 -4.395 1.00 5.05 H new ATOM 0 HE3 MET A 52 2.240 -2.108 -4.436 1.00 5.05 H new ATOM 853 N CYS A 53 0.616 3.130 -6.380 1.00 0.91 N ATOM 854 CA CYS A 53 -0.837 3.095 -6.297 1.00 0.87 C ATOM 855 C CYS A 53 -1.351 2.162 -7.393 1.00 0.91 C ATOM 856 O CYS A 53 -0.625 1.835 -8.330 1.00 0.89 O ATOM 857 CB CYS A 53 -1.452 4.477 -6.579 1.00 0.90 C ATOM 858 SG CYS A 53 -0.494 5.899 -6.012 1.00 1.01 S ATOM 0 H CYS A 53 0.947 3.279 -7.333 1.00 0.91 H new ATOM 0 HA CYS A 53 -1.112 2.768 -5.294 1.00 0.87 H new ATOM 0 HB2 CYS A 53 -1.605 4.572 -7.654 1.00 0.90 H new ATOM 0 HB3 CYS A 53 -2.436 4.517 -6.112 1.00 0.90 H new ATOM 863 N CYS A 54 -2.625 1.817 -7.304 1.00 1.03 N ATOM 864 CA CYS A 54 -3.362 0.858 -8.116 1.00 1.05 C ATOM 865 C CYS A 54 -4.869 1.061 -7.820 1.00 1.10 C ATOM 866 O CYS A 54 -5.185 1.378 -6.672 1.00 0.97 O ATOM 867 CB CYS A 54 -2.765 -0.623 -8.007 1.00 1.10 C ATOM 868 SG CYS A 54 -2.319 -1.619 -6.506 1.00 0.90 S ATOM 0 H CYS A 54 -3.226 2.239 -6.597 1.00 1.03 H new ATOM 0 HA CYS A 54 -3.239 1.036 -9.184 1.00 1.05 H new ATOM 0 HB2 CYS A 54 -3.476 -1.246 -8.549 1.00 1.10 H new ATOM 0 HB3 CYS A 54 -1.850 -0.595 -8.599 1.00 1.10 H new ATOM 873 N ASN A 55 -5.689 0.305 -8.571 1.00 1.12 N ATOM 874 CA ASN A 55 -7.004 -0.181 -8.039 1.00 0.94 C ATOM 875 C ASN A 55 -7.544 -1.563 -8.523 1.00 0.99 C ATOM 876 O ASN A 55 -8.404 -1.713 -9.425 1.00 1.16 O ATOM 877 CB ASN A 55 -7.996 0.900 -8.343 1.00 1.01 C ATOM 878 CG ASN A 55 -7.804 1.258 -9.812 1.00 1.15 C ATOM 879 OD1 ASN A 55 -6.990 2.111 -10.152 1.00 1.65 O ATOM 880 ND2 ASN A 55 -8.440 0.518 -10.705 1.00 2.10 N ATOM 0 H ASN A 55 -5.485 0.015 -9.527 1.00 1.12 H new ATOM 0 HA ASN A 55 -6.844 -0.377 -6.979 1.00 0.94 H new ATOM 0 HB2 ASN A 55 -9.014 0.557 -8.156 1.00 1.01 H new ATOM 0 HB3 ASN A 55 -7.831 1.769 -7.706 1.00 1.01 H new ATOM 0 HD21 ASN A 55 -8.258 0.650 -11.700 1.00 2.10 H new ATOM 0 HD22 ASN A 55 -9.112 -0.185 -10.399 1.00 2.10 H new ATOM 887 N THR A 56 -7.146 -2.590 -7.751 1.00 0.92 N ATOM 888 CA THR A 56 -7.338 -4.053 -7.953 1.00 0.94 C ATOM 889 C THR A 56 -7.092 -5.002 -6.734 1.00 0.76 C ATOM 890 O THR A 56 -6.331 -4.694 -5.817 1.00 0.67 O ATOM 891 CB THR A 56 -6.444 -4.478 -9.130 1.00 1.13 C ATOM 892 OG1 THR A 56 -5.242 -3.728 -9.121 1.00 1.22 O ATOM 893 CG2 THR A 56 -7.145 -4.187 -10.453 1.00 1.40 C ATOM 0 H THR A 56 -6.634 -2.409 -6.888 1.00 0.92 H new ATOM 0 HA THR A 56 -8.405 -4.175 -8.137 1.00 0.94 H new ATOM 0 HB THR A 56 -6.238 -5.543 -9.028 1.00 1.13 H new ATOM 0 HG1 THR A 56 -4.678 -4.006 -9.872 1.00 1.22 H new ATOM 0 HG21 THR A 56 -6.503 -4.492 -11.280 1.00 1.40 H new ATOM 0 HG22 THR A 56 -8.082 -4.742 -10.498 1.00 1.40 H new ATOM 0 HG23 THR A 56 -7.351 -3.119 -10.528 1.00 1.40 H new ATOM 901 N ASN A 57 -7.756 -6.179 -6.723 1.00 0.76 N ATOM 902 CA ASN A 57 -7.734 -7.163 -5.629 1.00 0.69 C ATOM 903 C ASN A 57 -6.320 -7.662 -5.363 1.00 0.68 C ATOM 904 O ASN A 57 -5.791 -8.436 -6.156 1.00 0.76 O ATOM 905 CB ASN A 57 -8.624 -8.390 -5.934 1.00 0.80 C ATOM 906 CG ASN A 57 -10.100 -8.170 -5.616 1.00 1.77 C ATOM 907 OD1 ASN A 57 -10.548 -7.048 -5.397 1.00 3.04 O ATOM 908 ND2 ASN A 57 -10.872 -9.252 -5.528 1.00 2.30 N ATOM 0 H ASN A 57 -8.341 -6.476 -7.504 1.00 0.76 H new ATOM 0 HA ASN A 57 -8.121 -6.645 -4.752 1.00 0.69 H new ATOM 0 HB2 ASN A 57 -8.523 -8.648 -6.988 1.00 0.80 H new ATOM 0 HB3 ASN A 57 -8.261 -9.243 -5.361 1.00 0.80 H new ATOM 0 HD21 ASN A 57 -11.855 -9.158 -5.275 1.00 2.30 H new ATOM 0 HD22 ASN A 57 -10.480 -10.175 -5.714 1.00 2.30 H new ATOM 915 N LYS A 58 -5.747 -7.284 -4.218 1.00 0.67 N ATOM 916 CA LYS A 58 -4.461 -7.792 -3.764 1.00 0.73 C ATOM 917 C LYS A 58 -3.357 -7.457 -4.767 1.00 0.76 C ATOM 918 O LYS A 58 -2.449 -8.258 -4.983 1.00 0.83 O ATOM 919 CB LYS A 58 -4.562 -9.301 -3.485 1.00 0.78 C ATOM 920 CG LYS A 58 -5.751 -9.599 -2.563 1.00 0.93 C ATOM 921 CD LYS A 58 -5.476 -10.812 -1.670 1.00 1.11 C ATOM 922 CE LYS A 58 -5.225 -12.087 -2.481 1.00 1.94 C ATOM 923 NZ LYS A 58 -4.840 -13.210 -1.604 1.00 2.37 N ATOM 0 H LYS A 58 -6.170 -6.611 -3.579 1.00 0.67 H new ATOM 0 HA LYS A 58 -4.191 -7.301 -2.829 1.00 0.73 H new ATOM 0 HB2 LYS A 58 -4.677 -9.843 -4.423 1.00 0.78 H new ATOM 0 HB3 LYS A 58 -3.640 -9.654 -3.024 1.00 0.78 H new ATOM 0 HG2 LYS A 58 -5.959 -8.728 -1.942 1.00 0.93 H new ATOM 0 HG3 LYS A 58 -6.642 -9.782 -3.164 1.00 0.93 H new ATOM 0 HD2 LYS A 58 -4.610 -10.608 -1.041 1.00 1.11 H new ATOM 0 HD3 LYS A 58 -6.324 -10.969 -1.003 1.00 1.11 H new ATOM 0 HE2 LYS A 58 -6.124 -12.349 -3.039 1.00 1.94 H new ATOM 0 HE3 LYS A 58 -4.437 -11.907 -3.213 1.00 1.94 H new ATOM 0 HZ1 LYS A 58 -3.833 -13.431 -1.744 1.00 2.37 H new ATOM 0 HZ2 LYS A 58 -5.001 -12.946 -0.611 1.00 2.37 H new ATOM 0 HZ3 LYS A 58 -5.413 -14.045 -1.838 1.00 2.37 H new ATOM 937 N CYS A 59 -3.445 -6.262 -5.358 1.00 0.80 N ATOM 938 CA CYS A 59 -2.505 -5.787 -6.367 1.00 1.06 C ATOM 939 C CYS A 59 -1.210 -5.311 -5.736 1.00 1.32 C ATOM 940 O CYS A 59 -0.132 -5.532 -6.282 1.00 1.70 O ATOM 941 CB CYS A 59 -3.133 -4.652 -7.188 1.00 1.31 C ATOM 942 SG CYS A 59 -3.722 -3.163 -6.309 1.00 2.05 S ATOM 0 H CYS A 59 -4.183 -5.591 -5.143 1.00 0.80 H new ATOM 0 HA CYS A 59 -2.275 -6.624 -7.026 1.00 1.06 H new ATOM 0 HB2 CYS A 59 -2.398 -4.332 -7.927 1.00 1.31 H new ATOM 0 HB3 CYS A 59 -3.977 -5.068 -7.737 1.00 1.31 H new ATOM 947 N ASN A 60 -1.337 -4.594 -4.624 1.00 1.41 N ATOM 948 CA ASN A 60 -0.236 -3.861 -4.041 1.00 1.79 C ATOM 949 C ASN A 60 0.770 -4.800 -3.387 1.00 2.22 C ATOM 950 O ASN A 60 1.824 -4.310 -2.978 1.00 3.15 O ATOM 951 CB ASN A 60 -0.772 -2.812 -3.062 1.00 1.66 C ATOM 952 CG ASN A 60 -1.482 -3.389 -1.831 1.00 1.70 C ATOM 953 OD1 ASN A 60 -2.042 -4.486 -1.824 1.00 3.02 O ATOM 954 ND2 ASN A 60 -1.545 -2.606 -0.763 1.00 1.54 N ATOM 0 H ASN A 60 -2.212 -4.509 -4.106 1.00 1.41 H new ATOM 0 HA ASN A 60 0.301 -3.339 -4.833 1.00 1.79 H new ATOM 0 HB2 ASN A 60 0.058 -2.189 -2.728 1.00 1.66 H new ATOM 0 HB3 ASN A 60 -1.466 -2.160 -3.593 1.00 1.66 H new ATOM 0 HD21 ASN A 60 -2.057 -2.912 0.064 1.00 1.54 H new ATOM 0 HD22 ASN A 60 -1.081 -1.698 -0.769 1.00 1.54 H new