USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 436 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 1 ALA N :NH3+ 139:sc= 0.00331 (180deg=0) USER MOD Set 1.2: A 3 GLN : amide:sc= -0.466 K(o=-0.46,f=-3.2!) USER MOD Single : A 5 ASN : amide:sc= 0.746 K(o=0.75,f=-1.3) USER MOD Single : A 11 SER OG : rot -140:sc= 0.418 USER MOD Single : A 15 LYS NZ :NH3+ -171:sc= -0.0246 (180deg=-0.142) USER MOD Single : A 16 HIS : no HE2:sc= 0.972 K(o=0.97,f=-4.9!) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0.044) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0377) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -119:sc= 0.22 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0.925 K(o=0.93,f=-2) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.314 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -120:sc= -0.428 (180deg=-0.461) USER MOD Single : A 40 GLN : amide:sc= -0.351 X(o=-0.35,f=-0.74) USER MOD Single : A 44 ASN : amide:sc= -0.167 K(o=-0.17,f=-8.6!) USER MOD Single : A 47 THR OG1 : rot -34:sc= 0.389 USER MOD Single : A 52 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0185) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.969 -22.091 -11.572 1.00 0.00 N ATOM 2 CA ALA A 1 -5.170 -20.854 -11.525 1.00 0.00 C ATOM 3 C ALA A 1 -6.026 -19.654 -11.120 1.00 0.00 C ATOM 4 O ALA A 1 -7.143 -19.497 -11.609 1.00 0.00 O ATOM 5 CB ALA A 1 -4.490 -20.597 -12.872 1.00 0.00 C ATOM 0 H1 ALA A 1 -5.692 -22.652 -12.403 1.00 0.00 H new ATOM 0 H2 ALA A 1 -5.801 -22.646 -10.708 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.979 -21.850 -11.638 1.00 0.00 H new ATOM 0 HA ALA A 1 -4.399 -20.987 -10.766 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.905 -19.679 -12.815 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.832 -21.432 -13.113 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -5.248 -20.497 -13.649 1.00 0.00 H new ATOM 13 N ARG A 2 -5.504 -18.808 -10.228 1.00 0.00 N ATOM 14 CA ARG A 2 -6.202 -17.617 -9.775 1.00 0.00 C ATOM 15 C ARG A 2 -6.025 -17.468 -8.265 1.00 0.00 C ATOM 16 O ARG A 2 -5.438 -16.488 -7.814 1.00 0.00 O ATOM 17 CB ARG A 2 -7.675 -17.689 -10.198 1.00 0.00 C ATOM 18 CG ARG A 2 -8.442 -16.428 -9.785 1.00 0.00 C ATOM 19 CD ARG A 2 -9.870 -16.471 -10.337 1.00 0.00 C ATOM 20 NE ARG A 2 -10.671 -15.339 -9.854 1.00 0.00 N ATOM 21 CZ ARG A 2 -10.585 -14.071 -10.285 1.00 0.00 C ATOM 22 NH1 ARG A 2 -9.737 -13.725 -11.264 1.00 0.00 N ATOM 23 NH2 ARG A 2 -11.364 -13.138 -9.720 1.00 0.00 N ATOM 0 H ARG A 2 -4.585 -18.935 -9.804 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.780 -16.726 -10.240 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.738 -17.817 -11.279 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -8.142 -18.564 -9.746 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -8.467 -16.349 -8.698 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.927 -15.542 -10.157 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.840 -16.458 -11.427 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -10.346 -17.406 -10.043 1.00 0.00 H new ATOM 0 HE ARG A 2 -11.356 -15.534 -9.124 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -9.141 -14.431 -11.696 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -9.687 -12.755 -11.577 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -12.010 -13.396 -8.974 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -11.311 -12.170 -10.036 1.00 0.00 H new ATOM 37 N GLN A 3 -6.525 -18.449 -7.500 1.00 0.00 N ATOM 38 CA GLN A 3 -6.381 -18.538 -6.051 1.00 0.00 C ATOM 39 C GLN A 3 -6.922 -17.277 -5.371 1.00 0.00 C ATOM 40 O GLN A 3 -6.157 -16.447 -4.880 1.00 0.00 O ATOM 41 CB GLN A 3 -4.921 -18.837 -5.656 1.00 0.00 C ATOM 42 CG GLN A 3 -4.471 -20.264 -6.001 1.00 0.00 C ATOM 43 CD GLN A 3 -4.449 -20.547 -7.502 1.00 0.00 C ATOM 44 OE1 GLN A 3 -3.664 -19.956 -8.240 1.00 0.00 O ATOM 45 NE2 GLN A 3 -5.316 -21.452 -7.963 1.00 0.00 N ATOM 0 H GLN A 3 -7.058 -19.225 -7.892 1.00 0.00 H new ATOM 0 HA GLN A 3 -6.981 -19.375 -5.696 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -4.265 -18.126 -6.158 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -4.803 -18.677 -4.584 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -3.474 -20.431 -5.593 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -5.139 -20.975 -5.514 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -5.953 -21.922 -7.320 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -5.342 -21.673 -8.958 1.00 0.00 H new ATOM 54 N GLU A 4 -8.253 -17.144 -5.340 1.00 0.00 N ATOM 55 CA GLU A 4 -8.929 -16.022 -4.703 1.00 0.00 C ATOM 56 C GLU A 4 -8.737 -16.056 -3.185 1.00 0.00 C ATOM 57 O GLU A 4 -8.448 -17.104 -2.610 1.00 0.00 O ATOM 58 CB GLU A 4 -10.426 -16.050 -5.034 1.00 0.00 C ATOM 59 CG GLU A 4 -10.688 -15.944 -6.540 1.00 0.00 C ATOM 60 CD GLU A 4 -12.180 -15.812 -6.835 1.00 0.00 C ATOM 61 OE1 GLU A 4 -12.938 -16.682 -6.352 1.00 0.00 O ATOM 62 OE2 GLU A 4 -12.537 -14.847 -7.545 1.00 0.00 O ATOM 0 H GLU A 4 -8.890 -17.820 -5.761 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.490 -15.101 -5.088 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.863 -16.974 -4.655 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.925 -15.228 -4.521 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -10.158 -15.082 -6.944 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -10.292 -16.826 -7.043 1.00 0.00 H new ATOM 69 N ASN A 5 -8.922 -14.895 -2.546 1.00 0.00 N ATOM 70 CA ASN A 5 -8.891 -14.734 -1.100 1.00 0.00 C ATOM 71 C ASN A 5 -10.085 -13.864 -0.694 1.00 0.00 C ATOM 72 O ASN A 5 -9.942 -12.644 -0.618 1.00 0.00 O ATOM 73 CB ASN A 5 -7.549 -14.110 -0.687 1.00 0.00 C ATOM 74 CG ASN A 5 -7.397 -13.966 0.829 1.00 0.00 C ATOM 75 OD1 ASN A 5 -8.235 -14.427 1.602 1.00 0.00 O ATOM 76 ND2 ASN A 5 -6.311 -13.323 1.258 1.00 0.00 N ATOM 0 H ASN A 5 -9.102 -14.021 -3.041 1.00 0.00 H new ATOM 0 HA ASN A 5 -8.972 -15.693 -0.589 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -6.735 -14.725 -1.071 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -7.453 -13.128 -1.151 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.153 -13.200 2.258 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.638 -12.954 0.586 1.00 0.00 H new ATOM 83 N PRO A 6 -11.263 -14.468 -0.451 1.00 0.00 N ATOM 84 CA PRO A 6 -12.474 -13.768 -0.048 1.00 0.00 C ATOM 85 C PRO A 6 -12.241 -12.874 1.172 1.00 0.00 C ATOM 86 O PRO A 6 -11.948 -13.370 2.259 1.00 0.00 O ATOM 87 CB PRO A 6 -13.513 -14.861 0.229 1.00 0.00 C ATOM 88 CG PRO A 6 -13.062 -15.996 -0.686 1.00 0.00 C ATOM 89 CD PRO A 6 -11.540 -15.886 -0.622 1.00 0.00 C ATOM 0 HA PRO A 6 -12.816 -13.089 -0.829 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -13.514 -15.162 1.277 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -14.523 -14.528 -0.008 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -13.414 -16.966 -0.334 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -13.436 -15.871 -1.702 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -11.138 -16.468 0.208 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -11.080 -16.269 -1.533 1.00 0.00 H new ATOM 97 N CYS A 7 -12.363 -11.556 0.977 1.00 0.00 N ATOM 98 CA CYS A 7 -12.125 -10.543 1.994 1.00 0.00 C ATOM 99 C CYS A 7 -13.099 -9.385 1.796 1.00 0.00 C ATOM 100 O CYS A 7 -13.580 -9.155 0.686 1.00 0.00 O ATOM 101 CB CYS A 7 -10.685 -10.037 1.880 1.00 0.00 C ATOM 102 SG CYS A 7 -9.410 -11.175 2.474 1.00 0.00 S ATOM 0 H CYS A 7 -12.639 -11.160 0.078 1.00 0.00 H new ATOM 0 HA CYS A 7 -12.277 -10.974 2.984 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -10.482 -9.805 0.835 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -10.601 -9.103 2.436 1.00 0.00 H new ATOM 107 N GLY A 8 -13.378 -8.654 2.881 1.00 0.00 N ATOM 108 CA GLY A 8 -14.243 -7.489 2.870 1.00 0.00 C ATOM 109 C GLY A 8 -13.463 -6.232 2.475 1.00 0.00 C ATOM 110 O GLY A 8 -12.241 -6.276 2.333 1.00 0.00 O ATOM 0 H GLY A 8 -12.998 -8.867 3.803 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -15.064 -7.647 2.170 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -14.687 -7.351 3.856 1.00 0.00 H new ATOM 114 N PRO A 9 -14.167 -5.104 2.298 1.00 0.00 N ATOM 115 CA PRO A 9 -13.576 -3.831 1.929 1.00 0.00 C ATOM 116 C PRO A 9 -12.881 -3.207 3.141 1.00 0.00 C ATOM 117 O PRO A 9 -13.377 -3.304 4.262 1.00 0.00 O ATOM 118 CB PRO A 9 -14.751 -2.976 1.447 1.00 0.00 C ATOM 119 CG PRO A 9 -15.928 -3.504 2.267 1.00 0.00 C ATOM 120 CD PRO A 9 -15.609 -4.992 2.427 1.00 0.00 C ATOM 0 HA PRO A 9 -12.814 -3.925 1.155 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -14.578 -1.915 1.628 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -14.921 -3.093 0.377 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -16.002 -3.003 3.232 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -16.877 -3.349 1.754 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -15.945 -5.362 3.396 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -16.117 -5.585 1.666 1.00 0.00 H new ATOM 128 N CYS A 10 -11.729 -2.566 2.911 1.00 0.00 N ATOM 129 CA CYS A 10 -10.969 -1.896 3.958 1.00 0.00 C ATOM 130 C CYS A 10 -11.729 -0.663 4.449 1.00 0.00 C ATOM 131 O CYS A 10 -11.989 -0.543 5.645 1.00 0.00 O ATOM 132 CB CYS A 10 -9.575 -1.535 3.440 1.00 0.00 C ATOM 133 SG CYS A 10 -8.521 -2.969 3.092 1.00 0.00 S ATOM 0 H CYS A 10 -11.301 -2.501 1.987 1.00 0.00 H new ATOM 0 HA CYS A 10 -10.845 -2.568 4.807 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -9.679 -0.944 2.530 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -9.078 -0.902 4.176 1.00 0.00 H new ATOM 138 N SER A 11 -12.096 0.236 3.527 1.00 0.00 N ATOM 139 CA SER A 11 -12.978 1.363 3.807 1.00 0.00 C ATOM 140 C SER A 11 -14.435 0.924 3.593 1.00 0.00 C ATOM 141 O SER A 11 -14.759 -0.241 3.820 1.00 0.00 O ATOM 142 CB SER A 11 -12.536 2.574 2.975 1.00 0.00 C ATOM 143 OG SER A 11 -12.618 2.306 1.593 1.00 0.00 O ATOM 0 H SER A 11 -11.783 0.196 2.557 1.00 0.00 H new ATOM 0 HA SER A 11 -12.912 1.683 4.847 1.00 0.00 H new ATOM 0 HB2 SER A 11 -13.162 3.433 3.218 1.00 0.00 H new ATOM 0 HB3 SER A 11 -11.512 2.842 3.235 1.00 0.00 H new ATOM 0 HG SER A 11 -11.847 2.703 1.137 1.00 0.00 H new ATOM 149 N GLU A 12 -15.323 1.838 3.174 1.00 0.00 N ATOM 150 CA GLU A 12 -16.753 1.568 3.097 1.00 0.00 C ATOM 151 C GLU A 12 -17.082 0.599 1.955 1.00 0.00 C ATOM 152 O GLU A 12 -17.320 -0.579 2.211 1.00 0.00 O ATOM 153 CB GLU A 12 -17.526 2.896 3.011 1.00 0.00 C ATOM 154 CG GLU A 12 -19.050 2.705 3.013 1.00 0.00 C ATOM 155 CD GLU A 12 -19.549 2.024 4.284 1.00 0.00 C ATOM 156 OE1 GLU A 12 -19.610 2.724 5.318 1.00 0.00 O ATOM 157 OE2 GLU A 12 -19.860 0.817 4.200 1.00 0.00 O ATOM 0 H GLU A 12 -15.064 2.780 2.881 1.00 0.00 H new ATOM 0 HA GLU A 12 -17.075 1.061 4.007 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -17.244 3.529 3.852 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -17.233 3.423 2.103 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -19.535 3.676 2.910 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -19.340 2.110 2.147 1.00 0.00 H new ATOM 164 N ARG A 13 -17.123 1.089 0.708 1.00 0.00 N ATOM 165 CA ARG A 13 -17.487 0.282 -0.454 1.00 0.00 C ATOM 166 C ARG A 13 -16.809 0.784 -1.733 1.00 0.00 C ATOM 167 O ARG A 13 -16.240 -0.017 -2.472 1.00 0.00 O ATOM 168 CB ARG A 13 -19.015 0.170 -0.570 1.00 0.00 C ATOM 169 CG ARG A 13 -19.712 1.506 -0.857 1.00 0.00 C ATOM 170 CD ARG A 13 -21.235 1.405 -0.724 1.00 0.00 C ATOM 171 NE ARG A 13 -21.651 1.223 0.675 1.00 0.00 N ATOM 172 CZ ARG A 13 -22.020 0.070 1.260 1.00 0.00 C ATOM 173 NH1 ARG A 13 -22.031 -1.089 0.585 1.00 0.00 N ATOM 174 NH2 ARG A 13 -22.382 0.078 2.549 1.00 0.00 N ATOM 0 H ARG A 13 -16.903 2.059 0.481 1.00 0.00 H new ATOM 0 HA ARG A 13 -17.108 -0.730 -0.310 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -19.259 -0.535 -1.365 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -19.411 -0.245 0.357 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -19.338 2.264 -0.168 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -19.458 1.837 -1.864 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -21.695 2.308 -1.125 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -21.597 0.569 -1.322 1.00 0.00 H new ATOM 0 HE ARG A 13 -21.661 2.057 1.262 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -21.755 -1.110 -0.397 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -22.315 -1.949 1.053 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -22.376 0.952 3.075 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -22.664 -0.790 3.005 1.00 0.00 H new ATOM 188 N ARG A 14 -16.850 2.099 -1.990 1.00 0.00 N ATOM 189 CA ARG A 14 -16.186 2.723 -3.132 1.00 0.00 C ATOM 190 C ARG A 14 -14.700 2.920 -2.817 1.00 0.00 C ATOM 191 O ARG A 14 -14.195 4.042 -2.834 1.00 0.00 O ATOM 192 CB ARG A 14 -16.868 4.061 -3.482 1.00 0.00 C ATOM 193 CG ARG A 14 -18.360 3.980 -3.846 1.00 0.00 C ATOM 194 CD ARG A 14 -18.645 3.462 -5.263 1.00 0.00 C ATOM 195 NE ARG A 14 -18.213 2.074 -5.461 1.00 0.00 N ATOM 196 CZ ARG A 14 -18.828 0.978 -4.989 1.00 0.00 C ATOM 197 NH1 ARG A 14 -19.990 1.066 -4.327 1.00 0.00 N ATOM 198 NH2 ARG A 14 -18.267 -0.223 -5.183 1.00 0.00 N ATOM 0 H ARG A 14 -17.352 2.763 -1.401 1.00 0.00 H new ATOM 0 HA ARG A 14 -16.270 2.072 -4.002 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -16.757 4.736 -2.633 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -16.334 4.511 -4.319 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -18.861 3.330 -3.128 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -18.801 4.971 -3.740 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -19.714 3.537 -5.464 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -18.139 4.101 -5.987 1.00 0.00 H new ATOM 0 HE ARG A 14 -17.365 1.928 -6.009 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -20.422 1.977 -4.174 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -20.442 0.222 -3.976 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -17.382 -0.297 -5.685 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -18.725 -1.063 -4.829 1.00 0.00 H new ATOM 212 N LYS A 15 -13.995 1.818 -2.535 1.00 0.00 N ATOM 213 CA LYS A 15 -12.603 1.827 -2.107 1.00 0.00 C ATOM 214 C LYS A 15 -11.636 1.821 -3.299 1.00 0.00 C ATOM 215 O LYS A 15 -10.585 1.186 -3.247 1.00 0.00 O ATOM 216 CB LYS A 15 -12.360 0.657 -1.146 1.00 0.00 C ATOM 217 CG LYS A 15 -12.542 -0.725 -1.790 1.00 0.00 C ATOM 218 CD LYS A 15 -12.084 -1.838 -0.840 1.00 0.00 C ATOM 219 CE LYS A 15 -10.576 -1.855 -0.553 1.00 0.00 C ATOM 220 NZ LYS A 15 -9.766 -1.870 -1.784 1.00 0.00 N ATOM 0 H LYS A 15 -14.390 0.880 -2.601 1.00 0.00 H new ATOM 0 HA LYS A 15 -12.402 2.756 -1.574 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -11.348 0.731 -0.748 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -13.043 0.746 -0.301 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -13.590 -0.873 -2.051 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -11.972 -0.776 -2.718 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -12.619 -1.734 0.104 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -12.370 -2.800 -1.264 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.313 -0.979 0.040 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.334 -2.732 0.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.768 -2.034 -1.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.100 -2.630 -2.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.857 -0.956 -2.271 1.00 0.00 H new ATOM 234 N HIS A 16 -11.985 2.529 -4.377 1.00 0.00 N ATOM 235 CA HIS A 16 -11.237 2.520 -5.628 1.00 0.00 C ATOM 236 C HIS A 16 -9.840 3.124 -5.460 1.00 0.00 C ATOM 237 O HIS A 16 -8.899 2.696 -6.124 1.00 0.00 O ATOM 238 CB HIS A 16 -12.048 3.252 -6.702 1.00 0.00 C ATOM 239 CG HIS A 16 -13.438 2.687 -6.862 1.00 0.00 C ATOM 240 ND1 HIS A 16 -13.669 1.357 -7.180 1.00 0.00 N ATOM 241 CD2 HIS A 16 -14.685 3.240 -6.692 1.00 0.00 C ATOM 242 CE1 HIS A 16 -15.000 1.173 -7.187 1.00 0.00 C ATOM 243 NE2 HIS A 16 -15.676 2.286 -6.898 1.00 0.00 N ATOM 0 H HIS A 16 -12.808 3.132 -4.401 1.00 0.00 H new ATOM 0 HA HIS A 16 -11.084 1.487 -5.942 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -12.116 4.309 -6.444 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -11.522 3.190 -7.655 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -12.960 0.650 -7.373 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -14.870 4.272 -6.434 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -15.472 0.226 -7.403 1.00 0.00 H new ATOM 251 N LEU A 17 -9.709 4.108 -4.562 1.00 0.00 N ATOM 252 CA LEU A 17 -8.447 4.752 -4.225 1.00 0.00 C ATOM 253 C LEU A 17 -7.528 3.806 -3.440 1.00 0.00 C ATOM 254 O LEU A 17 -6.315 4.007 -3.428 1.00 0.00 O ATOM 255 CB LEU A 17 -8.724 6.025 -3.411 1.00 0.00 C ATOM 256 CG LEU A 17 -9.329 7.213 -4.186 1.00 0.00 C ATOM 257 CD1 LEU A 17 -8.359 7.774 -5.233 1.00 0.00 C ATOM 258 CD2 LEU A 17 -10.689 6.919 -4.828 1.00 0.00 C ATOM 0 H LEU A 17 -10.501 4.483 -4.040 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.935 5.015 -5.151 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.400 5.769 -2.595 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.788 6.353 -2.959 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.504 7.972 -3.424 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.828 8.609 -5.754 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.450 8.119 -4.739 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.108 6.994 -5.951 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -11.043 7.806 -5.353 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -10.587 6.096 -5.535 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.405 6.646 -4.053 1.00 0.00 H new ATOM 270 N PHE A 18 -8.090 2.779 -2.789 1.00 0.00 N ATOM 271 CA PHE A 18 -7.329 1.786 -2.048 1.00 0.00 C ATOM 272 C PHE A 18 -6.957 0.629 -2.972 1.00 0.00 C ATOM 273 O PHE A 18 -7.749 0.232 -3.825 1.00 0.00 O ATOM 274 CB PHE A 18 -8.154 1.250 -0.873 1.00 0.00 C ATOM 275 CG PHE A 18 -8.490 2.259 0.209 1.00 0.00 C ATOM 276 CD1 PHE A 18 -9.542 3.175 0.021 1.00 0.00 C ATOM 277 CD2 PHE A 18 -7.789 2.246 1.430 1.00 0.00 C ATOM 278 CE1 PHE A 18 -9.878 4.084 1.038 1.00 0.00 C ATOM 279 CE2 PHE A 18 -8.123 3.157 2.447 1.00 0.00 C ATOM 280 CZ PHE A 18 -9.163 4.083 2.248 1.00 0.00 C ATOM 0 H PHE A 18 -9.097 2.620 -2.767 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.424 2.256 -1.663 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -9.085 0.840 -1.264 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -7.609 0.424 -0.417 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -10.093 3.179 -0.908 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -6.992 1.534 1.586 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -10.687 4.784 0.890 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.581 3.146 3.381 1.00 0.00 H new ATOM 0 HZ PHE A 18 -9.412 4.792 3.024 1.00 0.00 H new ATOM 290 N VAL A 19 -5.753 0.084 -2.773 1.00 0.00 N ATOM 291 CA VAL A 19 -5.291 -1.151 -3.389 1.00 0.00 C ATOM 292 C VAL A 19 -5.053 -2.157 -2.261 1.00 0.00 C ATOM 293 O VAL A 19 -4.349 -1.852 -1.299 1.00 0.00 O ATOM 294 CB VAL A 19 -4.060 -0.910 -4.286 1.00 0.00 C ATOM 295 CG1 VAL A 19 -4.475 -0.133 -5.542 1.00 0.00 C ATOM 296 CG2 VAL A 19 -2.913 -0.144 -3.611 1.00 0.00 C ATOM 0 H VAL A 19 -5.057 0.507 -2.160 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.039 -1.559 -4.069 1.00 0.00 H new ATOM 0 HB VAL A 19 -3.683 -1.905 -4.523 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -3.601 0.034 -6.172 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -5.217 -0.707 -6.096 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -4.902 0.827 -5.252 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -2.092 -0.022 -4.317 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -3.268 0.837 -3.294 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.564 -0.702 -2.742 1.00 0.00 H new ATOM 306 N GLN A 20 -5.681 -3.336 -2.366 1.00 0.00 N ATOM 307 CA GLN A 20 -5.744 -4.339 -1.311 1.00 0.00 C ATOM 308 C GLN A 20 -4.714 -5.440 -1.560 1.00 0.00 C ATOM 309 O GLN A 20 -4.621 -5.957 -2.672 1.00 0.00 O ATOM 310 CB GLN A 20 -7.172 -4.899 -1.245 1.00 0.00 C ATOM 311 CG GLN A 20 -7.346 -5.872 -0.071 1.00 0.00 C ATOM 312 CD GLN A 20 -8.819 -6.129 0.248 1.00 0.00 C ATOM 313 OE1 GLN A 20 -9.559 -5.198 0.557 1.00 0.00 O ATOM 314 NE2 GLN A 20 -9.259 -7.388 0.182 1.00 0.00 N ATOM 0 H GLN A 20 -6.171 -3.620 -3.214 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.501 -3.887 -0.349 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.881 -4.077 -1.145 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -7.406 -5.410 -2.179 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.856 -6.817 -0.308 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.849 -5.468 0.811 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.619 -8.139 -0.078 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -10.235 -7.599 0.391 1.00 0.00 H new ATOM 323 N ASP A 21 -3.947 -5.797 -0.521 1.00 0.00 N ATOM 324 CA ASP A 21 -2.937 -6.842 -0.595 1.00 0.00 C ATOM 325 C ASP A 21 -3.614 -8.205 -0.808 1.00 0.00 C ATOM 326 O ASP A 21 -4.447 -8.582 0.014 1.00 0.00 O ATOM 327 CB ASP A 21 -2.112 -6.844 0.696 1.00 0.00 C ATOM 328 CG ASP A 21 -0.967 -7.851 0.623 1.00 0.00 C ATOM 329 OD1 ASP A 21 -1.232 -9.041 0.897 1.00 0.00 O ATOM 330 OD2 ASP A 21 0.155 -7.415 0.286 1.00 0.00 O ATOM 0 H ASP A 21 -4.017 -5.361 0.398 1.00 0.00 H new ATOM 0 HA ASP A 21 -2.272 -6.652 -1.437 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -1.711 -5.846 0.875 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -2.757 -7.084 1.541 1.00 0.00 H new ATOM 335 N PRO A 22 -3.282 -8.956 -1.873 1.00 0.00 N ATOM 336 CA PRO A 22 -3.873 -10.259 -2.167 1.00 0.00 C ATOM 337 C PRO A 22 -3.860 -11.255 -1.002 1.00 0.00 C ATOM 338 O PRO A 22 -4.810 -12.018 -0.846 1.00 0.00 O ATOM 339 CB PRO A 22 -3.076 -10.813 -3.351 1.00 0.00 C ATOM 340 CG PRO A 22 -2.629 -9.553 -4.083 1.00 0.00 C ATOM 341 CD PRO A 22 -2.367 -8.574 -2.940 1.00 0.00 C ATOM 0 HA PRO A 22 -4.933 -10.123 -2.380 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.226 -11.411 -3.021 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -3.689 -11.453 -3.986 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -1.734 -9.728 -4.679 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.398 -9.185 -4.762 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.331 -8.631 -2.606 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.543 -7.546 -3.257 1.00 0.00 H new ATOM 349 N GLN A 23 -2.785 -11.265 -0.203 1.00 0.00 N ATOM 350 CA GLN A 23 -2.536 -12.288 0.805 1.00 0.00 C ATOM 351 C GLN A 23 -3.152 -11.910 2.154 1.00 0.00 C ATOM 352 O GLN A 23 -3.829 -12.732 2.769 1.00 0.00 O ATOM 353 CB GLN A 23 -1.025 -12.509 0.954 1.00 0.00 C ATOM 354 CG GLN A 23 -0.383 -12.974 -0.359 1.00 0.00 C ATOM 355 CD GLN A 23 1.110 -13.239 -0.183 1.00 0.00 C ATOM 356 OE1 GLN A 23 1.550 -14.385 -0.224 1.00 0.00 O ATOM 357 NE2 GLN A 23 1.894 -12.177 0.013 1.00 0.00 N ATOM 0 H GLN A 23 -2.058 -10.551 -0.244 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.009 -13.213 0.475 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -0.553 -11.582 1.281 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -0.841 -13.251 1.731 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -0.877 -13.881 -0.707 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -0.532 -12.216 -1.128 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.488 -11.242 0.040 1.00 0.00 H new ATOM 0 HE22 GLN A 23 2.899 -12.301 0.136 1.00 0.00 H new ATOM 366 N THR A 24 -2.909 -10.679 2.617 1.00 0.00 N ATOM 367 CA THR A 24 -3.259 -10.237 3.963 1.00 0.00 C ATOM 368 C THR A 24 -4.564 -9.439 3.984 1.00 0.00 C ATOM 369 O THR A 24 -5.154 -9.277 5.051 1.00 0.00 O ATOM 370 CB THR A 24 -2.116 -9.387 4.538 1.00 0.00 C ATOM 371 OG1 THR A 24 -1.944 -8.215 3.768 1.00 0.00 O ATOM 372 CG2 THR A 24 -0.796 -10.162 4.592 1.00 0.00 C ATOM 0 H THR A 24 -2.458 -9.956 2.057 1.00 0.00 H new ATOM 0 HA THR A 24 -3.409 -11.125 4.577 1.00 0.00 H new ATOM 0 HB THR A 24 -2.392 -9.122 5.558 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.214 -7.680 4.145 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.016 -9.523 5.005 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.916 -11.042 5.224 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.515 -10.473 3.586 1.00 0.00 H new ATOM 380 N CYS A 25 -5.006 -8.931 2.825 1.00 0.00 N ATOM 381 CA CYS A 25 -6.193 -8.097 2.677 1.00 0.00 C ATOM 382 C CYS A 25 -6.096 -6.783 3.458 1.00 0.00 C ATOM 383 O CYS A 25 -7.116 -6.175 3.776 1.00 0.00 O ATOM 384 CB CYS A 25 -7.467 -8.901 2.960 1.00 0.00 C ATOM 385 SG CYS A 25 -7.686 -10.291 1.822 1.00 0.00 S ATOM 0 H CYS A 25 -4.527 -9.098 1.940 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.253 -7.785 1.634 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.435 -9.276 3.983 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.331 -8.240 2.890 1.00 0.00 H new ATOM 390 N LYS A 26 -4.866 -6.333 3.734 1.00 0.00 N ATOM 391 CA LYS A 26 -4.578 -5.015 4.276 1.00 0.00 C ATOM 392 C LYS A 26 -4.378 -4.072 3.092 1.00 0.00 C ATOM 393 O LYS A 26 -3.706 -4.438 2.128 1.00 0.00 O ATOM 394 CB LYS A 26 -3.322 -5.078 5.153 1.00 0.00 C ATOM 395 CG LYS A 26 -3.550 -5.973 6.377 1.00 0.00 C ATOM 396 CD LYS A 26 -2.288 -6.026 7.246 1.00 0.00 C ATOM 397 CE LYS A 26 -2.522 -6.816 8.539 1.00 0.00 C ATOM 398 NZ LYS A 26 -2.835 -8.231 8.277 1.00 0.00 N ATOM 0 H LYS A 26 -4.029 -6.895 3.580 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.395 -4.657 4.902 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.485 -5.461 4.569 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.050 -4.074 5.478 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.386 -5.592 6.963 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.819 -6.979 6.054 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.476 -6.485 6.681 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.972 -5.012 7.491 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.634 -6.752 9.167 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.341 -6.362 9.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.902 -8.745 9.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.742 -8.298 7.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.083 -8.651 7.695 1.00 0.00 H new ATOM 412 N CYS A 27 -4.970 -2.874 3.154 1.00 0.00 N ATOM 413 CA CYS A 27 -4.939 -1.922 2.053 1.00 0.00 C ATOM 414 C CYS A 27 -3.945 -0.792 2.290 1.00 0.00 C ATOM 415 O CYS A 27 -3.599 -0.475 3.427 1.00 0.00 O ATOM 416 CB CYS A 27 -6.324 -1.319 1.818 1.00 0.00 C ATOM 417 SG CYS A 27 -7.624 -2.471 1.324 1.00 0.00 S ATOM 0 H CYS A 27 -5.482 -2.543 3.972 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.620 -2.481 1.174 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.640 -0.819 2.734 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.237 -0.551 1.049 1.00 0.00 H new ATOM 422 N SER A 28 -3.529 -0.175 1.180 1.00 0.00 N ATOM 423 CA SER A 28 -2.764 1.059 1.133 1.00 0.00 C ATOM 424 C SER A 28 -3.360 1.903 0.010 1.00 0.00 C ATOM 425 O SER A 28 -3.794 1.353 -1.001 1.00 0.00 O ATOM 426 CB SER A 28 -1.287 0.758 0.860 1.00 0.00 C ATOM 427 OG SER A 28 -0.758 -0.070 1.874 1.00 0.00 O ATOM 0 H SER A 28 -3.729 -0.545 0.251 1.00 0.00 H new ATOM 0 HA SER A 28 -2.815 1.590 2.083 1.00 0.00 H new ATOM 0 HB2 SER A 28 -1.182 0.270 -0.109 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.723 1.689 0.811 1.00 0.00 H new ATOM 0 HG SER A 28 0.186 -0.255 1.686 1.00 0.00 H new ATOM 433 N CYS A 29 -3.399 3.227 0.182 1.00 0.00 N ATOM 434 CA CYS A 29 -3.953 4.127 -0.820 1.00 0.00 C ATOM 435 C CYS A 29 -2.916 4.493 -1.873 1.00 0.00 C ATOM 436 O CYS A 29 -1.778 4.818 -1.539 1.00 0.00 O ATOM 437 CB CYS A 29 -4.534 5.372 -0.154 1.00 0.00 C ATOM 438 SG CYS A 29 -6.057 4.998 0.736 1.00 0.00 S ATOM 0 H CYS A 29 -3.049 3.698 1.016 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.762 3.607 -1.334 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.802 5.791 0.536 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.731 6.132 -0.910 1.00 0.00 H new ATOM 443 N LYS A 30 -3.328 4.452 -3.148 1.00 0.00 N ATOM 444 CA LYS A 30 -2.496 4.902 -4.258 1.00 0.00 C ATOM 445 C LYS A 30 -2.213 6.404 -4.132 1.00 0.00 C ATOM 446 O LYS A 30 -1.103 6.853 -4.407 1.00 0.00 O ATOM 447 CB LYS A 30 -3.135 4.520 -5.604 1.00 0.00 C ATOM 448 CG LYS A 30 -4.389 5.334 -5.960 1.00 0.00 C ATOM 449 CD LYS A 30 -5.102 4.816 -7.217 1.00 0.00 C ATOM 450 CE LYS A 30 -5.645 3.392 -7.049 1.00 0.00 C ATOM 451 NZ LYS A 30 -6.567 3.037 -8.140 1.00 0.00 N ATOM 0 H LYS A 30 -4.245 4.106 -3.432 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.532 4.394 -4.220 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.395 4.649 -6.394 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -3.396 3.462 -5.582 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.082 5.310 -5.119 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.108 6.376 -6.111 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -5.925 5.487 -7.465 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.408 4.838 -8.058 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.816 2.685 -7.027 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.161 3.308 -6.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -7.507 2.829 -7.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -6.639 3.832 -8.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -6.208 2.198 -8.639 1.00 0.00 H new ATOM 465 N ASN A 31 -3.224 7.167 -3.695 1.00 0.00 N ATOM 466 CA ASN A 31 -3.118 8.581 -3.379 1.00 0.00 C ATOM 467 C ASN A 31 -2.628 8.714 -1.937 1.00 0.00 C ATOM 468 O ASN A 31 -3.380 8.432 -1.006 1.00 0.00 O ATOM 469 CB ASN A 31 -4.492 9.235 -3.570 1.00 0.00 C ATOM 470 CG ASN A 31 -4.492 10.722 -3.225 1.00 0.00 C ATOM 471 OD1 ASN A 31 -3.462 11.386 -3.286 1.00 0.00 O ATOM 472 ND2 ASN A 31 -5.661 11.247 -2.860 1.00 0.00 N ATOM 0 H ASN A 31 -4.163 6.797 -3.550 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.409 9.084 -4.037 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.810 9.107 -4.605 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.224 8.722 -2.946 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.723 12.236 -2.618 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.494 10.660 -2.822 1.00 0.00 H new ATOM 479 N THR A 32 -1.368 9.127 -1.760 1.00 0.00 N ATOM 480 CA THR A 32 -0.715 9.201 -0.460 1.00 0.00 C ATOM 481 C THR A 32 -0.714 10.631 0.083 1.00 0.00 C ATOM 482 O THR A 32 -0.966 11.590 -0.645 1.00 0.00 O ATOM 483 CB THR A 32 0.723 8.671 -0.576 1.00 0.00 C ATOM 484 OG1 THR A 32 1.471 9.485 -1.455 1.00 0.00 O ATOM 485 CG2 THR A 32 0.753 7.219 -1.064 1.00 0.00 C ATOM 0 H THR A 32 -0.769 9.422 -2.531 1.00 0.00 H new ATOM 0 HA THR A 32 -1.274 8.583 0.242 1.00 0.00 H new ATOM 0 HB THR A 32 1.167 8.702 0.419 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.386 9.140 -1.521 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.787 6.880 -1.133 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.210 6.587 -0.361 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.284 7.155 -2.046 1.00 0.00 H new ATOM 493 N ASP A 33 -0.398 10.759 1.377 1.00 0.00 N ATOM 494 CA ASP A 33 -0.167 12.034 2.040 1.00 0.00 C ATOM 495 C ASP A 33 0.946 12.799 1.328 1.00 0.00 C ATOM 496 O ASP A 33 0.815 13.998 1.098 1.00 0.00 O ATOM 497 CB ASP A 33 0.194 11.803 3.513 1.00 0.00 C ATOM 498 CG ASP A 33 -0.945 11.143 4.287 1.00 0.00 C ATOM 499 OD1 ASP A 33 -1.093 9.910 4.141 1.00 0.00 O ATOM 500 OD2 ASP A 33 -1.646 11.884 5.010 1.00 0.00 O ATOM 0 H ASP A 33 -0.295 9.958 2.000 1.00 0.00 H new ATOM 0 HA ASP A 33 -1.079 12.629 1.997 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.084 11.176 3.574 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.443 12.757 3.979 1.00 0.00 H new ATOM 505 N SER A 34 2.036 12.105 0.979 1.00 0.00 N ATOM 506 CA SER A 34 3.155 12.679 0.246 1.00 0.00 C ATOM 507 C SER A 34 2.692 13.246 -1.098 1.00 0.00 C ATOM 508 O SER A 34 3.072 14.358 -1.457 1.00 0.00 O ATOM 509 CB SER A 34 4.244 11.619 0.048 1.00 0.00 C ATOM 510 OG SER A 34 4.710 11.158 1.300 1.00 0.00 O ATOM 0 H SER A 34 2.161 11.118 1.204 1.00 0.00 H new ATOM 0 HA SER A 34 3.570 13.503 0.826 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.848 10.784 -0.531 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.071 12.039 -0.524 1.00 0.00 H new ATOM 0 HG SER A 34 5.404 10.480 1.161 1.00 0.00 H new ATOM 516 N ARG A 35 1.867 12.488 -1.832 1.00 0.00 N ATOM 517 CA ARG A 35 1.335 12.902 -3.123 1.00 0.00 C ATOM 518 C ARG A 35 0.458 14.153 -2.980 1.00 0.00 C ATOM 519 O ARG A 35 0.557 15.068 -3.797 1.00 0.00 O ATOM 520 CB ARG A 35 0.562 11.735 -3.749 1.00 0.00 C ATOM 521 CG ARG A 35 0.295 11.970 -5.240 1.00 0.00 C ATOM 522 CD ARG A 35 -0.755 10.976 -5.741 1.00 0.00 C ATOM 523 NE ARG A 35 -1.251 11.359 -7.065 1.00 0.00 N ATOM 524 CZ ARG A 35 -2.387 10.907 -7.622 1.00 0.00 C ATOM 525 NH1 ARG A 35 -3.139 9.983 -7.005 1.00 0.00 N ATOM 526 NH2 ARG A 35 -2.775 11.387 -8.810 1.00 0.00 N ATOM 0 H ARG A 35 1.552 11.564 -1.538 1.00 0.00 H new ATOM 0 HA ARG A 35 2.159 13.169 -3.785 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.128 10.813 -3.621 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.385 11.603 -3.226 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.052 12.991 -5.400 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.219 11.854 -5.807 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.322 9.976 -5.786 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.585 10.933 -5.036 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.691 12.019 -7.605 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -2.851 9.613 -6.099 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.999 9.651 -7.442 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.209 12.090 -9.285 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.636 11.049 -9.240 1.00 0.00 H new ATOM 540 N CYS A 36 -0.396 14.207 -1.948 1.00 0.00 N ATOM 541 CA CYS A 36 -1.207 15.387 -1.675 1.00 0.00 C ATOM 542 C CYS A 36 -0.320 16.594 -1.349 1.00 0.00 C ATOM 543 O CYS A 36 -0.530 17.663 -1.914 1.00 0.00 O ATOM 544 CB CYS A 36 -2.225 15.127 -0.556 1.00 0.00 C ATOM 545 SG CYS A 36 -3.524 13.909 -0.898 1.00 0.00 S ATOM 0 H CYS A 36 -0.538 13.441 -1.290 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.772 15.616 -2.578 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.680 14.802 0.330 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.704 16.074 -0.306 1.00 0.00 H new ATOM 550 N LYS A 37 0.671 16.443 -0.459 1.00 0.00 N ATOM 551 CA LYS A 37 1.581 17.503 -0.065 1.00 0.00 C ATOM 552 C LYS A 37 2.431 18.007 -1.235 1.00 0.00 C ATOM 553 O LYS A 37 2.741 19.196 -1.288 1.00 0.00 O ATOM 554 CB LYS A 37 2.460 16.995 1.080 1.00 0.00 C ATOM 555 CG LYS A 37 1.711 16.984 2.420 1.00 0.00 C ATOM 556 CD LYS A 37 2.667 16.844 3.615 1.00 0.00 C ATOM 557 CE LYS A 37 3.546 15.589 3.571 1.00 0.00 C ATOM 558 NZ LYS A 37 2.740 14.359 3.542 1.00 0.00 N ATOM 0 H LYS A 37 0.858 15.557 0.011 1.00 0.00 H new ATOM 0 HA LYS A 37 0.995 18.359 0.270 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.807 15.988 0.851 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.345 17.626 1.165 1.00 0.00 H new ATOM 0 HG2 LYS A 37 1.137 17.905 2.522 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.997 16.161 2.429 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.310 17.723 3.657 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.082 16.833 4.535 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.187 15.625 2.690 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.202 15.574 4.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 2.967 13.776 4.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 1.730 14.606 3.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 2.953 13.825 2.675 1.00 0.00 H new ATOM 572 N ALA A 38 2.789 17.128 -2.179 1.00 0.00 N ATOM 573 CA ALA A 38 3.455 17.520 -3.416 1.00 0.00 C ATOM 574 C ALA A 38 2.588 18.480 -4.242 1.00 0.00 C ATOM 575 O ALA A 38 3.126 19.279 -5.007 1.00 0.00 O ATOM 576 CB ALA A 38 3.825 16.277 -4.228 1.00 0.00 C ATOM 0 H ALA A 38 2.622 16.125 -2.102 1.00 0.00 H new ATOM 0 HA ALA A 38 4.369 18.054 -3.157 1.00 0.00 H new ATOM 0 HB1 ALA A 38 4.322 16.579 -5.150 1.00 0.00 H new ATOM 0 HB2 ALA A 38 4.496 15.647 -3.644 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.921 15.718 -4.469 1.00 0.00 H new ATOM 582 N ARG A 39 1.260 18.411 -4.072 1.00 0.00 N ATOM 583 CA ARG A 39 0.282 19.308 -4.676 1.00 0.00 C ATOM 584 C ARG A 39 -0.246 20.334 -3.654 1.00 0.00 C ATOM 585 O ARG A 39 -1.247 20.995 -3.920 1.00 0.00 O ATOM 586 CB ARG A 39 -0.856 18.458 -5.262 1.00 0.00 C ATOM 587 CG ARG A 39 -0.351 17.570 -6.409 1.00 0.00 C ATOM 588 CD ARG A 39 -1.420 16.564 -6.845 1.00 0.00 C ATOM 589 NE ARG A 39 -1.619 15.527 -5.825 1.00 0.00 N ATOM 590 CZ ARG A 39 -2.472 14.497 -5.941 1.00 0.00 C ATOM 591 NH1 ARG A 39 -3.235 14.350 -7.032 1.00 0.00 N ATOM 592 NH2 ARG A 39 -2.555 13.601 -4.951 1.00 0.00 N ATOM 0 H ARG A 39 0.827 17.698 -3.485 1.00 0.00 H new ATOM 0 HA ARG A 39 0.754 19.883 -5.472 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.288 17.835 -4.479 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.650 19.110 -5.626 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.068 18.194 -7.257 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.545 17.037 -6.092 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.360 17.084 -7.027 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.125 16.100 -7.786 1.00 0.00 H new ATOM 0 HE ARG A 39 -1.070 15.594 -4.968 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.174 15.027 -7.792 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -3.877 13.561 -7.102 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -1.974 13.705 -4.119 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -3.200 12.814 -5.028 1.00 0.00 H new ATOM 606 N GLN A 40 0.423 20.475 -2.499 1.00 0.00 N ATOM 607 CA GLN A 40 0.109 21.413 -1.424 1.00 0.00 C ATOM 608 C GLN A 40 -1.298 21.178 -0.859 1.00 0.00 C ATOM 609 O GLN A 40 -2.083 22.113 -0.712 1.00 0.00 O ATOM 610 CB GLN A 40 0.353 22.871 -1.857 1.00 0.00 C ATOM 611 CG GLN A 40 1.833 23.198 -2.106 1.00 0.00 C ATOM 612 CD GLN A 40 2.401 22.517 -3.349 1.00 0.00 C ATOM 613 OE1 GLN A 40 2.113 22.927 -4.470 1.00 0.00 O ATOM 614 NE2 GLN A 40 3.209 21.472 -3.158 1.00 0.00 N ATOM 0 H GLN A 40 1.241 19.904 -2.284 1.00 0.00 H new ATOM 0 HA GLN A 40 0.798 21.221 -0.602 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -0.213 23.071 -2.767 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -0.034 23.539 -1.088 1.00 0.00 H new ATOM 0 HG2 GLN A 40 1.947 24.277 -2.207 1.00 0.00 H new ATOM 0 HG3 GLN A 40 2.416 22.896 -1.236 1.00 0.00 H new ATOM 0 HE21 GLN A 40 3.425 21.161 -2.211 1.00 0.00 H new ATOM 0 HE22 GLN A 40 3.611 20.985 -3.959 1.00 0.00 H new ATOM 623 N LEU A 41 -1.598 19.916 -0.531 1.00 0.00 N ATOM 624 CA LEU A 41 -2.849 19.461 0.063 1.00 0.00 C ATOM 625 C LEU A 41 -2.532 18.397 1.124 1.00 0.00 C ATOM 626 O LEU A 41 -1.374 18.020 1.300 1.00 0.00 O ATOM 627 CB LEU A 41 -3.759 18.887 -1.038 1.00 0.00 C ATOM 628 CG LEU A 41 -4.198 19.894 -2.116 1.00 0.00 C ATOM 629 CD1 LEU A 41 -4.891 19.149 -3.262 1.00 0.00 C ATOM 630 CD2 LEU A 41 -5.161 20.954 -1.568 1.00 0.00 C ATOM 0 H LEU A 41 -0.940 19.152 -0.682 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.371 20.291 0.539 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.238 18.062 -1.524 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.650 18.469 -0.569 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.299 20.402 -2.466 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.202 19.863 -4.025 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.199 18.429 -3.699 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.766 18.624 -2.878 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -5.440 21.640 -2.368 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.055 20.467 -1.179 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.673 21.510 -0.767 1.00 0.00 H new ATOM 642 N GLU A 42 -3.559 17.906 1.830 1.00 0.00 N ATOM 643 CA GLU A 42 -3.457 16.836 2.820 1.00 0.00 C ATOM 644 C GLU A 42 -4.475 15.747 2.483 1.00 0.00 C ATOM 645 O GLU A 42 -5.525 16.044 1.923 1.00 0.00 O ATOM 646 CB GLU A 42 -3.707 17.397 4.225 1.00 0.00 C ATOM 647 CG GLU A 42 -2.542 18.290 4.674 1.00 0.00 C ATOM 648 CD GLU A 42 -2.779 18.945 6.034 1.00 0.00 C ATOM 649 OE1 GLU A 42 -3.729 18.527 6.731 1.00 0.00 O ATOM 650 OE2 GLU A 42 -1.993 19.862 6.356 1.00 0.00 O ATOM 0 H GLU A 42 -4.511 18.256 1.722 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.455 16.406 2.800 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -4.634 17.971 4.232 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.835 16.576 4.931 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.631 17.693 4.719 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.378 19.067 3.927 1.00 0.00 H new ATOM 657 N LEU A 43 -4.162 14.489 2.812 1.00 0.00 N ATOM 658 CA LEU A 43 -4.987 13.337 2.469 1.00 0.00 C ATOM 659 C LEU A 43 -6.074 13.108 3.521 1.00 0.00 C ATOM 660 O LEU A 43 -5.803 13.166 4.719 1.00 0.00 O ATOM 661 CB LEU A 43 -4.087 12.096 2.361 1.00 0.00 C ATOM 662 CG LEU A 43 -4.792 10.832 1.837 1.00 0.00 C ATOM 663 CD1 LEU A 43 -5.015 10.912 0.323 1.00 0.00 C ATOM 664 CD2 LEU A 43 -3.932 9.605 2.153 1.00 0.00 C ATOM 0 H LEU A 43 -3.318 14.245 3.330 1.00 0.00 H new ATOM 0 HA LEU A 43 -5.480 13.524 1.515 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.250 12.328 1.702 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -3.669 11.881 3.344 1.00 0.00 H new ATOM 0 HG LEU A 43 -5.762 10.752 2.327 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.515 10.006 -0.020 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.635 11.778 0.092 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.054 11.009 -0.182 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -4.428 8.708 1.783 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.960 9.707 1.670 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -3.794 9.525 3.231 1.00 0.00 H new ATOM 676 N ASN A 44 -7.296 12.814 3.061 1.00 0.00 N ATOM 677 CA ASN A 44 -8.391 12.341 3.894 1.00 0.00 C ATOM 678 C ASN A 44 -8.290 10.818 3.919 1.00 0.00 C ATOM 679 O ASN A 44 -8.556 10.181 2.906 1.00 0.00 O ATOM 680 CB ASN A 44 -9.730 12.780 3.285 1.00 0.00 C ATOM 681 CG ASN A 44 -10.907 12.066 3.938 1.00 0.00 C ATOM 682 OD1 ASN A 44 -11.210 10.930 3.589 1.00 0.00 O ATOM 683 ND2 ASN A 44 -11.574 12.722 4.884 1.00 0.00 N ATOM 0 H ASN A 44 -7.549 12.903 2.077 1.00 0.00 H new ATOM 0 HA ASN A 44 -8.334 12.750 4.903 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -9.847 13.857 3.402 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -9.728 12.574 2.215 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -12.369 12.281 5.347 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -11.291 13.666 5.146 1.00 0.00 H new ATOM 690 N GLU A 45 -7.919 10.225 5.058 1.00 0.00 N ATOM 691 CA GLU A 45 -7.686 8.788 5.163 1.00 0.00 C ATOM 692 C GLU A 45 -8.990 8.055 5.504 1.00 0.00 C ATOM 693 O GLU A 45 -9.031 7.232 6.416 1.00 0.00 O ATOM 694 CB GLU A 45 -6.538 8.543 6.161 1.00 0.00 C ATOM 695 CG GLU A 45 -6.012 7.098 6.220 1.00 0.00 C ATOM 696 CD GLU A 45 -5.688 6.524 4.842 1.00 0.00 C ATOM 697 OE1 GLU A 45 -4.704 7.005 4.240 1.00 0.00 O ATOM 698 OE2 GLU A 45 -6.434 5.615 4.415 1.00 0.00 O ATOM 0 H GLU A 45 -7.773 10.731 5.931 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.369 8.371 4.207 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -5.709 9.203 5.905 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -6.877 8.829 7.157 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -5.116 7.068 6.840 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -6.756 6.466 6.705 1.00 0.00 H new ATOM 705 N ARG A 46 -10.060 8.359 4.759 1.00 0.00 N ATOM 706 CA ARG A 46 -11.337 7.659 4.793 1.00 0.00 C ATOM 707 C ARG A 46 -11.666 7.225 3.366 1.00 0.00 C ATOM 708 O ARG A 46 -11.950 6.052 3.129 1.00 0.00 O ATOM 709 CB ARG A 46 -12.447 8.565 5.348 1.00 0.00 C ATOM 710 CG ARG A 46 -12.069 9.303 6.640 1.00 0.00 C ATOM 711 CD ARG A 46 -12.020 8.364 7.850 1.00 0.00 C ATOM 712 NE ARG A 46 -11.666 9.098 9.072 1.00 0.00 N ATOM 713 CZ ARG A 46 -10.420 9.407 9.469 1.00 0.00 C ATOM 714 NH1 ARG A 46 -9.348 9.017 8.764 1.00 0.00 N ATOM 715 NH2 ARG A 46 -10.244 10.116 10.591 1.00 0.00 N ATOM 0 H ARG A 46 -10.053 9.131 4.092 1.00 0.00 H new ATOM 0 HA ARG A 46 -11.270 6.792 5.451 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -12.715 9.299 4.588 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -13.335 7.961 5.534 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -11.097 9.780 6.513 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -12.792 10.097 6.828 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -12.989 7.881 7.979 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -11.291 7.574 7.672 1.00 0.00 H new ATOM 0 HE ARG A 46 -12.434 9.400 9.672 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -9.470 8.475 7.909 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -8.411 9.262 9.083 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -11.052 10.417 11.136 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -9.302 10.355 10.901 1.00 0.00 H new ATOM 729 N THR A 47 -11.613 8.181 2.426 1.00 0.00 N ATOM 730 CA THR A 47 -11.831 7.949 0.998 1.00 0.00 C ATOM 731 C THR A 47 -10.539 8.099 0.181 1.00 0.00 C ATOM 732 O THR A 47 -10.531 7.750 -0.998 1.00 0.00 O ATOM 733 CB THR A 47 -12.959 8.858 0.473 1.00 0.00 C ATOM 734 OG1 THR A 47 -13.222 8.568 -0.886 1.00 0.00 O ATOM 735 CG2 THR A 47 -12.660 10.353 0.621 1.00 0.00 C ATOM 0 H THR A 47 -11.413 9.156 2.647 1.00 0.00 H new ATOM 0 HA THR A 47 -12.147 6.913 0.871 1.00 0.00 H new ATOM 0 HB THR A 47 -13.832 8.645 1.090 1.00 0.00 H new ATOM 0 HG1 THR A 47 -12.389 8.309 -1.332 1.00 0.00 H new ATOM 0 HG21 THR A 47 -13.497 10.932 0.231 1.00 0.00 H new ATOM 0 HG22 THR A 47 -12.513 10.592 1.674 1.00 0.00 H new ATOM 0 HG23 THR A 47 -11.757 10.600 0.063 1.00 0.00 H new ATOM 743 N CYS A 48 -9.460 8.614 0.786 1.00 0.00 N ATOM 744 CA CYS A 48 -8.170 8.844 0.145 1.00 0.00 C ATOM 745 C CYS A 48 -8.274 9.791 -1.046 1.00 0.00 C ATOM 746 O CYS A 48 -7.847 9.474 -2.154 1.00 0.00 O ATOM 747 CB CYS A 48 -7.446 7.527 -0.139 1.00 0.00 C ATOM 748 SG CYS A 48 -6.747 6.809 1.364 1.00 0.00 S ATOM 0 H CYS A 48 -9.468 8.889 1.768 1.00 0.00 H new ATOM 0 HA CYS A 48 -7.530 9.375 0.849 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -8.142 6.820 -0.590 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -6.650 7.698 -0.864 1.00 0.00 H new ATOM 753 N ARG A 49 -8.823 10.979 -0.772 1.00 0.00 N ATOM 754 CA ARG A 49 -8.835 12.128 -1.662 1.00 0.00 C ATOM 755 C ARG A 49 -8.082 13.258 -0.964 1.00 0.00 C ATOM 756 O ARG A 49 -8.004 13.282 0.264 1.00 0.00 O ATOM 757 CB ARG A 49 -10.277 12.548 -1.979 1.00 0.00 C ATOM 758 CG ARG A 49 -11.069 11.494 -2.771 1.00 0.00 C ATOM 759 CD ARG A 49 -10.387 11.061 -4.074 1.00 0.00 C ATOM 760 NE ARG A 49 -9.945 12.218 -4.867 1.00 0.00 N ATOM 761 CZ ARG A 49 -8.725 12.413 -5.400 1.00 0.00 C ATOM 762 NH1 ARG A 49 -7.751 11.495 -5.301 1.00 0.00 N ATOM 763 NH2 ARG A 49 -8.474 13.558 -6.047 1.00 0.00 N ATOM 0 H ARG A 49 -9.289 11.166 0.116 1.00 0.00 H new ATOM 0 HA ARG A 49 -8.354 11.883 -2.609 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -10.799 12.755 -1.045 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -10.258 13.478 -2.547 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -11.220 10.617 -2.141 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -12.056 11.893 -3.003 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -9.529 10.429 -3.843 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -11.078 10.458 -4.664 1.00 0.00 H new ATOM 0 HE ARG A 49 -10.636 12.950 -5.030 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -7.925 10.618 -4.810 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -6.837 11.674 -5.717 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -9.203 14.267 -6.130 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -7.554 13.721 -6.457 1.00 0.00 H new ATOM 777 N CYS A 50 -7.531 14.198 -1.741 1.00 0.00 N ATOM 778 CA CYS A 50 -6.773 15.312 -1.191 1.00 0.00 C ATOM 779 C CYS A 50 -7.724 16.471 -0.890 1.00 0.00 C ATOM 780 O CYS A 50 -8.706 16.677 -1.603 1.00 0.00 O ATOM 781 CB CYS A 50 -5.678 15.760 -2.162 1.00 0.00 C ATOM 782 SG CYS A 50 -4.437 14.530 -2.633 1.00 0.00 S ATOM 0 H CYS A 50 -7.601 14.203 -2.759 1.00 0.00 H new ATOM 0 HA CYS A 50 -6.290 14.989 -0.269 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -6.159 16.120 -3.071 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -5.160 16.610 -1.718 1.00 0.00 H new ATOM 787 N ASP A 51 -7.425 17.212 0.180 1.00 0.00 N ATOM 788 CA ASP A 51 -8.228 18.304 0.710 1.00 0.00 C ATOM 789 C ASP A 51 -7.314 19.443 1.162 1.00 0.00 C ATOM 790 O ASP A 51 -6.111 19.251 1.333 1.00 0.00 O ATOM 791 CB ASP A 51 -9.098 17.790 1.866 1.00 0.00 C ATOM 792 CG ASP A 51 -8.271 17.157 2.988 1.00 0.00 C ATOM 793 OD1 ASP A 51 -7.691 17.928 3.781 1.00 0.00 O ATOM 794 OD2 ASP A 51 -8.237 15.908 3.033 1.00 0.00 O ATOM 0 H ASP A 51 -6.575 17.055 0.722 1.00 0.00 H new ATOM 0 HA ASP A 51 -8.889 18.690 -0.066 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -9.682 18.616 2.272 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -9.807 17.056 1.484 1.00 0.00 H new ATOM 799 N LYS A 52 -7.892 20.634 1.355 1.00 0.00 N ATOM 800 CA LYS A 52 -7.159 21.823 1.764 1.00 0.00 C ATOM 801 C LYS A 52 -6.503 21.582 3.132 1.00 0.00 C ATOM 802 O LYS A 52 -7.095 20.902 3.970 1.00 0.00 O ATOM 803 CB LYS A 52 -8.098 23.039 1.822 1.00 0.00 C ATOM 804 CG LYS A 52 -8.432 23.637 0.445 1.00 0.00 C ATOM 805 CD LYS A 52 -9.303 22.771 -0.479 1.00 0.00 C ATOM 806 CE LYS A 52 -10.682 22.424 0.099 1.00 0.00 C ATOM 807 NZ LYS A 52 -11.474 23.628 0.400 1.00 0.00 N ATOM 0 H LYS A 52 -8.891 20.794 1.229 1.00 0.00 H new ATOM 0 HA LYS A 52 -6.380 22.030 1.030 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -9.025 22.746 2.314 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -7.639 23.811 2.440 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -8.939 24.590 0.599 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -7.496 23.853 -0.070 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -9.439 23.294 -1.426 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -8.771 21.846 -0.699 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -11.226 21.801 -0.611 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -10.556 21.836 1.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -12.422 23.348 0.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -11.001 24.177 1.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -11.559 24.211 -0.457 1.00 0.00 H new ATOM 821 N PRO A 53 -5.293 22.116 3.373 1.00 0.00 N ATOM 822 CA PRO A 53 -4.527 21.870 4.586 1.00 0.00 C ATOM 823 C PRO A 53 -5.052 22.718 5.752 1.00 0.00 C ATOM 824 O PRO A 53 -4.356 23.602 6.250 1.00 0.00 O ATOM 825 CB PRO A 53 -3.083 22.219 4.203 1.00 0.00 C ATOM 826 CG PRO A 53 -3.269 23.363 3.208 1.00 0.00 C ATOM 827 CD PRO A 53 -4.518 22.925 2.443 1.00 0.00 C ATOM 0 HA PRO A 53 -4.606 20.841 4.936 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -2.497 22.526 5.069 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -2.567 21.371 3.754 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -3.413 24.320 3.710 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -2.407 23.475 2.550 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -5.091 23.788 2.105 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -4.251 22.352 1.555 1.00 0.00 H new ATOM 835 N ARG A 54 -6.283 22.438 6.199 1.00 0.00 N ATOM 836 CA ARG A 54 -6.883 23.078 7.360 1.00 0.00 C ATOM 837 C ARG A 54 -6.389 22.332 8.602 1.00 0.00 C ATOM 838 O ARG A 54 -7.054 21.423 9.099 1.00 0.00 O ATOM 839 CB ARG A 54 -8.417 23.085 7.225 1.00 0.00 C ATOM 840 CG ARG A 54 -9.102 24.167 8.077 1.00 0.00 C ATOM 841 CD ARG A 54 -8.746 24.110 9.566 1.00 0.00 C ATOM 842 NE ARG A 54 -9.576 25.034 10.349 1.00 0.00 N ATOM 843 CZ ARG A 54 -9.337 25.392 11.622 1.00 0.00 C ATOM 844 NH1 ARG A 54 -8.248 24.960 12.275 1.00 0.00 N ATOM 845 NH2 ARG A 54 -10.203 26.197 12.251 1.00 0.00 N ATOM 0 H ARG A 54 -6.892 21.751 5.754 1.00 0.00 H new ATOM 0 HA ARG A 54 -6.587 24.124 7.444 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -8.681 23.236 6.178 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -8.804 22.108 7.513 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -8.830 25.148 7.687 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -10.182 24.069 7.969 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -8.882 23.094 9.936 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -7.694 24.360 9.700 1.00 0.00 H new ATOM 0 HE ARG A 54 -10.396 25.434 9.892 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -7.581 24.347 11.805 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -8.086 25.244 13.241 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -11.034 26.532 11.764 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -10.031 26.475 13.217 1.00 0.00 H new ATOM 859 N ARG A 55 -5.208 22.719 9.091 1.00 0.00 N ATOM 860 CA ARG A 55 -4.597 22.133 10.276 1.00 0.00 C ATOM 861 C ARG A 55 -5.232 22.710 11.544 1.00 0.00 C ATOM 862 O ARG A 55 -5.195 21.997 12.570 1.00 0.00 O ATOM 863 CB ARG A 55 -3.081 22.369 10.253 1.00 0.00 C ATOM 864 CG ARG A 55 -2.449 21.786 8.980 1.00 0.00 C ATOM 865 CD ARG A 55 -0.919 21.853 9.024 1.00 0.00 C ATOM 866 NE ARG A 55 -0.357 20.955 10.040 1.00 0.00 N ATOM 867 CZ ARG A 55 -0.236 19.621 9.945 1.00 0.00 C ATOM 868 NH1 ARG A 55 -0.641 18.965 8.848 1.00 0.00 N ATOM 869 NH2 ARG A 55 0.299 18.941 10.966 1.00 0.00 N ATOM 870 OXT ARG A 55 -5.743 23.850 11.473 1.00 0.00 O ATOM 0 H ARG A 55 -4.646 23.457 8.667 1.00 0.00 H new ATOM 0 HA ARG A 55 -4.774 21.057 10.277 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -2.876 23.438 10.308 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -2.625 21.911 11.131 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -2.764 20.750 8.859 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -2.812 22.333 8.110 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -0.517 21.590 8.046 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -0.607 22.876 9.233 1.00 0.00 H new ATOM 0 HE ARG A 55 -0.026 21.387 10.903 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -1.049 19.480 8.068 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -0.541 17.951 8.794 1.00 0.00 H new ATOM 0 HH21 ARG A 55 0.609 19.436 11.802 1.00 0.00 H new ATOM 0 HH22 ARG A 55 0.397 17.927 10.908 1.00 0.00 H new TER 883 ARG A 55