USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 455 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 VAL N :NH3+ -117:sc= -0.0976 (180deg=-0.291) USER MOD Single : A 5 TYR OH : rot -10:sc= 1.29 USER MOD Single : A 8 GLN : amide:sc= 1.13 K(o=1.1,f=0) USER MOD Single : A 11 ASN : amide:sc= 1.47 K(o=1.5,f=-6.6!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 180:sc=-0.00348 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0909 USER MOD Single : A 25 THR OG1 : rot 89:sc= 1.3 USER MOD Single : A 28 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.0168) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0309 USER MOD Single : A 34 SER OG : rot 11:sc= 1.18 USER MOD Single : A 36 HIS : no HD1:sc= -0.492 X(o=-0.49,f=-0.49) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 HIS :FLIP no HE2:sc= -1.06 F(o=-1.8,f=-1.1) USER MOD Single : A 50 ASN : amide:sc= 0.971 K(o=0.97,f=-4.5!) USER MOD Single : A 55 ASN : amide:sc= 0.0275 K(o=0.027,f=-3!) USER MOD Single : A 64 LYS NZ :NH3+ 139:sc= 0.296 (180deg=-0.0868) USER MOD Single : A 66 HIS : no HD1:sc= -0.258 K(o=-0.26,f=-2.4!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 6.543 12.592 5.118 1.00 0.00 N ATOM 2 CA VAL A 1 6.177 11.270 4.548 1.00 0.00 C ATOM 3 C VAL A 1 5.139 10.605 5.416 1.00 0.00 C ATOM 4 O VAL A 1 4.803 11.095 6.496 1.00 0.00 O ATOM 5 CB VAL A 1 7.403 10.357 4.376 1.00 0.00 C ATOM 6 CG1 VAL A 1 8.385 10.975 3.355 1.00 0.00 C ATOM 7 CG2 VAL A 1 8.092 10.052 5.725 1.00 0.00 C ATOM 0 H1 VAL A 1 6.281 13.343 4.448 1.00 0.00 H new ATOM 0 H2 VAL A 1 6.036 12.736 6.015 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.568 12.624 5.291 1.00 0.00 H new ATOM 0 HA VAL A 1 5.761 11.439 3.555 1.00 0.00 H new ATOM 0 HB VAL A 1 7.061 9.399 3.986 1.00 0.00 H new ATOM 0 HG11 VAL A 1 9.250 10.321 3.240 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.886 11.089 2.393 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.713 11.952 3.711 1.00 0.00 H new ATOM 0 HG21 VAL A 1 8.952 9.404 5.556 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.424 10.984 6.183 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.387 9.552 6.389 1.00 0.00 H new ATOM 19 N ARG A 2 4.604 9.455 4.947 1.00 0.00 N ATOM 20 CA ARG A 2 3.742 8.599 5.716 1.00 0.00 C ATOM 21 C ARG A 2 4.422 7.263 5.731 1.00 0.00 C ATOM 22 O ARG A 2 5.352 7.012 4.959 1.00 0.00 O ATOM 23 CB ARG A 2 2.319 8.409 5.120 1.00 0.00 C ATOM 24 CG ARG A 2 1.554 9.733 4.949 1.00 0.00 C ATOM 25 CD ARG A 2 1.550 10.274 3.506 1.00 0.00 C ATOM 26 NE ARG A 2 0.268 9.908 2.791 1.00 0.00 N ATOM 27 CZ ARG A 2 -0.862 10.680 2.858 1.00 0.00 C ATOM 28 NH1 ARG A 2 -0.921 11.793 3.645 1.00 0.00 N ATOM 29 NH2 ARG A 2 -1.949 10.325 2.113 1.00 0.00 N ATOM 0 H ARG A 2 4.777 9.110 4.003 1.00 0.00 H new ATOM 0 HA ARG A 2 3.593 9.050 6.697 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.400 7.916 4.151 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.746 7.746 5.768 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.524 9.590 5.275 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.995 10.483 5.606 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.665 11.358 3.520 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.403 9.870 2.960 1.00 0.00 H new ATOM 0 HE ARG A 2 0.244 9.052 2.237 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -0.111 12.068 4.201 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.775 12.350 3.677 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.912 9.497 1.519 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.799 10.888 2.150 1.00 0.00 H new ATOM 43 N ASP A 3 3.941 6.353 6.602 1.00 0.00 N ATOM 44 CA ASP A 3 4.261 4.956 6.560 1.00 0.00 C ATOM 45 C ASP A 3 2.849 4.505 6.647 1.00 0.00 C ATOM 46 O ASP A 3 2.064 5.162 7.339 1.00 0.00 O ATOM 47 CB ASP A 3 5.032 4.377 7.779 1.00 0.00 C ATOM 48 CG ASP A 3 6.297 5.184 8.064 1.00 0.00 C ATOM 49 OD1 ASP A 3 7.153 5.300 7.150 1.00 0.00 O ATOM 50 OD2 ASP A 3 6.425 5.697 9.209 1.00 0.00 O ATOM 0 H ASP A 3 3.307 6.599 7.362 1.00 0.00 H new ATOM 0 HA ASP A 3 4.907 4.672 5.729 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.387 4.384 8.658 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.296 3.337 7.586 1.00 0.00 H new ATOM 55 N GLY A 4 2.452 3.464 5.904 1.00 0.00 N ATOM 56 CA GLY A 4 1.104 3.008 6.013 1.00 0.00 C ATOM 57 C GLY A 4 1.170 1.653 5.441 1.00 0.00 C ATOM 58 O GLY A 4 2.242 1.194 5.046 1.00 0.00 O ATOM 0 H GLY A 4 3.040 2.950 5.247 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.765 2.994 7.049 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.415 3.647 5.461 1.00 0.00 H new ATOM 62 N TYR A 5 -0.007 1.024 5.266 1.00 0.00 N ATOM 63 CA TYR A 5 -0.138 -0.040 4.313 1.00 0.00 C ATOM 64 C TYR A 5 -0.345 0.722 3.044 1.00 0.00 C ATOM 65 O TYR A 5 -1.033 1.742 3.065 1.00 0.00 O ATOM 66 CB TYR A 5 -1.366 -0.928 4.597 1.00 0.00 C ATOM 67 CG TYR A 5 -1.003 -1.955 5.623 1.00 0.00 C ATOM 68 CD1 TYR A 5 -0.168 -3.028 5.286 1.00 0.00 C ATOM 69 CD2 TYR A 5 -1.464 -1.837 6.944 1.00 0.00 C ATOM 70 CE1 TYR A 5 0.242 -3.947 6.256 1.00 0.00 C ATOM 71 CE2 TYR A 5 -1.077 -2.767 7.913 1.00 0.00 C ATOM 72 CZ TYR A 5 -0.219 -3.823 7.578 1.00 0.00 C ATOM 73 OH TYR A 5 0.148 -4.755 8.575 1.00 0.00 O ATOM 0 H TYR A 5 -0.861 1.247 5.777 1.00 0.00 H new ATOM 0 HA TYR A 5 0.713 -0.721 4.313 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.196 -0.318 4.953 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.698 -1.414 3.680 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.163 -3.147 4.265 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.121 -1.023 7.213 1.00 0.00 H new ATOM 0 HE1 TYR A 5 0.912 -4.751 5.990 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.441 -2.671 8.925 1.00 0.00 H new ATOM 0 HH TYR A 5 0.604 -5.516 8.159 1.00 0.00 H new ATOM 83 N ILE A 6 0.276 0.303 1.925 1.00 0.00 N ATOM 84 CA ILE A 6 0.148 1.032 0.698 1.00 0.00 C ATOM 85 C ILE A 6 -1.047 0.430 0.032 1.00 0.00 C ATOM 86 O ILE A 6 -1.221 -0.802 -0.010 1.00 0.00 O ATOM 87 CB ILE A 6 1.386 1.116 -0.190 1.00 0.00 C ATOM 88 CG1 ILE A 6 1.175 2.115 -1.359 1.00 0.00 C ATOM 89 CG2 ILE A 6 1.839 -0.277 -0.654 1.00 0.00 C ATOM 90 CD1 ILE A 6 2.417 2.348 -2.222 1.00 0.00 C ATOM 0 H ILE A 6 0.861 -0.531 1.868 1.00 0.00 H new ATOM 0 HA ILE A 6 0.023 2.094 0.910 1.00 0.00 H new ATOM 0 HB ILE A 6 2.207 1.516 0.405 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.369 1.747 -1.995 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.847 3.071 -0.950 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.723 -0.181 -1.285 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.078 -0.890 0.215 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.038 -0.750 -1.222 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.181 3.058 -3.014 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.220 2.748 -1.603 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.735 1.404 -2.664 1.00 0.00 H new ATOM 102 N ALA A 7 -1.894 1.370 -0.427 1.00 0.00 N ATOM 103 CA ALA A 7 -3.118 1.152 -1.122 1.00 0.00 C ATOM 104 C ALA A 7 -2.908 1.595 -2.527 1.00 0.00 C ATOM 105 O ALA A 7 -1.805 1.532 -3.059 1.00 0.00 O ATOM 106 CB ALA A 7 -4.274 1.988 -0.557 1.00 0.00 C ATOM 0 H ALA A 7 -1.701 2.363 -0.298 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.380 0.098 -1.029 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.182 1.783 -1.124 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.433 1.729 0.490 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.029 3.047 -0.635 1.00 0.00 H new ATOM 112 N GLN A 8 -3.987 2.084 -3.155 1.00 0.00 N ATOM 113 CA GLN A 8 -3.969 2.657 -4.458 1.00 0.00 C ATOM 114 C GLN A 8 -4.839 3.826 -4.113 1.00 0.00 C ATOM 115 O GLN A 8 -5.650 3.651 -3.197 1.00 0.00 O ATOM 116 CB GLN A 8 -4.625 1.733 -5.516 1.00 0.00 C ATOM 117 CG GLN A 8 -3.826 0.427 -5.701 1.00 0.00 C ATOM 118 CD GLN A 8 -4.610 -0.598 -6.525 1.00 0.00 C ATOM 119 OE1 GLN A 8 -4.627 -0.531 -7.757 1.00 0.00 O ATOM 120 NE2 GLN A 8 -5.292 -1.548 -5.821 1.00 0.00 N ATOM 0 H GLN A 8 -4.916 2.079 -2.733 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.995 2.866 -4.902 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.645 1.497 -5.212 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.690 2.259 -6.469 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -2.879 0.645 -6.195 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -3.586 0.004 -4.725 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.245 -1.560 -4.802 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -5.849 -2.246 -6.314 1.00 0.00 H new ATOM 129 N PRO A 9 -4.718 5.008 -4.699 1.00 0.00 N ATOM 130 CA PRO A 9 -5.531 6.139 -4.301 1.00 0.00 C ATOM 131 C PRO A 9 -6.925 5.921 -4.843 1.00 0.00 C ATOM 132 O PRO A 9 -7.057 5.274 -5.884 1.00 0.00 O ATOM 133 CB PRO A 9 -4.848 7.350 -4.961 1.00 0.00 C ATOM 134 CG PRO A 9 -4.054 6.768 -6.139 1.00 0.00 C ATOM 135 CD PRO A 9 -3.662 5.375 -5.640 1.00 0.00 C ATOM 0 HA PRO A 9 -5.615 6.279 -3.223 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.583 8.079 -5.303 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.192 7.864 -4.259 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.657 6.716 -7.045 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.178 7.373 -6.373 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.599 4.663 -6.463 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.686 5.388 -5.155 1.00 0.00 H new ATOM 143 N GLU A 10 -8.001 6.412 -4.196 1.00 0.00 N ATOM 144 CA GLU A 10 -8.017 7.395 -3.137 1.00 0.00 C ATOM 145 C GLU A 10 -8.377 6.725 -1.846 1.00 0.00 C ATOM 146 O GLU A 10 -8.334 7.356 -0.795 1.00 0.00 O ATOM 147 CB GLU A 10 -9.019 8.530 -3.437 1.00 0.00 C ATOM 148 CG GLU A 10 -8.465 9.538 -4.460 1.00 0.00 C ATOM 149 CD GLU A 10 -9.524 10.594 -4.767 1.00 0.00 C ATOM 150 OE1 GLU A 10 -9.985 11.270 -3.808 1.00 0.00 O ATOM 151 OE2 GLU A 10 -9.883 10.738 -5.966 1.00 0.00 O ATOM 0 H GLU A 10 -8.942 6.097 -4.431 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.024 7.838 -3.063 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.947 8.102 -3.816 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.263 9.051 -2.511 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.567 10.014 -4.067 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.177 9.021 -5.375 1.00 0.00 H new ATOM 158 N ASN A 11 -8.720 5.426 -1.888 1.00 0.00 N ATOM 159 CA ASN A 11 -8.751 4.566 -0.750 1.00 0.00 C ATOM 160 C ASN A 11 -8.740 3.316 -1.551 1.00 0.00 C ATOM 161 O ASN A 11 -9.277 3.335 -2.661 1.00 0.00 O ATOM 162 CB ASN A 11 -10.042 4.627 0.110 1.00 0.00 C ATOM 163 CG ASN A 11 -9.912 3.754 1.362 1.00 0.00 C ATOM 164 OD1 ASN A 11 -8.823 3.285 1.714 1.00 0.00 O ATOM 165 ND2 ASN A 11 -11.052 3.572 2.086 1.00 0.00 N ATOM 0 H ASN A 11 -8.987 4.956 -2.753 1.00 0.00 H new ATOM 0 HA ASN A 11 -7.983 4.757 -0.001 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -10.240 5.659 0.401 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.894 4.294 -0.483 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -11.026 3.033 2.951 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.931 3.975 1.762 1.00 0.00 H new ATOM 172 N CYS A 12 -8.107 2.254 -1.045 1.00 0.00 N ATOM 173 CA CYS A 12 -8.032 0.953 -1.652 1.00 0.00 C ATOM 174 C CYS A 12 -7.208 0.144 -0.716 1.00 0.00 C ATOM 175 O CYS A 12 -7.043 0.534 0.437 1.00 0.00 O ATOM 176 CB CYS A 12 -7.489 0.919 -3.115 1.00 0.00 C ATOM 177 SG CYS A 12 -8.395 -0.133 -4.285 1.00 0.00 S ATOM 0 H CYS A 12 -7.612 2.297 -0.154 1.00 0.00 H new ATOM 0 HA CYS A 12 -9.037 0.552 -1.787 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.486 1.938 -3.503 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.452 0.585 -3.087 1.00 0.00 H new ATOM 182 N VAL A 13 -6.636 -0.963 -1.226 1.00 0.00 N ATOM 183 CA VAL A 13 -5.558 -1.709 -0.663 1.00 0.00 C ATOM 184 C VAL A 13 -4.765 -1.882 -1.934 1.00 0.00 C ATOM 185 O VAL A 13 -5.282 -1.560 -3.008 1.00 0.00 O ATOM 186 CB VAL A 13 -5.961 -3.060 -0.081 1.00 0.00 C ATOM 187 CG1 VAL A 13 -6.810 -2.873 1.194 1.00 0.00 C ATOM 188 CG2 VAL A 13 -6.733 -3.917 -1.104 1.00 0.00 C ATOM 0 H VAL A 13 -6.958 -1.366 -2.106 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.067 -1.235 0.187 1.00 0.00 H new ATOM 0 HB VAL A 13 -5.042 -3.587 0.175 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.087 -3.849 1.593 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.232 -2.327 1.939 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.712 -2.311 0.951 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.002 -4.871 -0.650 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -7.638 -3.392 -1.409 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.105 -4.095 -1.977 1.00 0.00 H new ATOM 198 N TYR A 14 -3.513 -2.387 -1.865 1.00 0.00 N ATOM 199 CA TYR A 14 -2.831 -2.922 -3.025 1.00 0.00 C ATOM 200 C TYR A 14 -3.040 -4.403 -2.878 1.00 0.00 C ATOM 201 O TYR A 14 -3.826 -4.830 -2.042 1.00 0.00 O ATOM 202 CB TYR A 14 -1.313 -2.560 -3.130 1.00 0.00 C ATOM 203 CG TYR A 14 -0.986 -1.831 -4.415 1.00 0.00 C ATOM 204 CD1 TYR A 14 -1.431 -2.307 -5.667 1.00 0.00 C ATOM 205 CD2 TYR A 14 -0.197 -0.667 -4.389 1.00 0.00 C ATOM 206 CE1 TYR A 14 -1.136 -1.612 -6.847 1.00 0.00 C ATOM 207 CE2 TYR A 14 0.098 0.031 -5.565 1.00 0.00 C ATOM 208 CZ TYR A 14 -0.384 -0.431 -6.794 1.00 0.00 C ATOM 209 OH TYR A 14 -0.121 0.313 -7.966 1.00 0.00 O ATOM 0 H TYR A 14 -2.967 -2.427 -1.005 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.230 -2.496 -3.946 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.030 -1.939 -2.280 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.719 -3.472 -3.071 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.007 -3.219 -5.716 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.187 -0.306 -3.446 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.488 -1.986 -7.797 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.699 0.928 -5.524 1.00 0.00 H new ATOM 0 HH TYR A 14 0.414 1.102 -7.739 1.00 0.00 H new ATOM 219 N HIS A 15 -2.341 -5.249 -3.651 1.00 0.00 N ATOM 220 CA HIS A 15 -2.387 -6.659 -3.407 1.00 0.00 C ATOM 221 C HIS A 15 -0.944 -6.935 -3.287 1.00 0.00 C ATOM 222 O HIS A 15 -0.122 -6.093 -3.650 1.00 0.00 O ATOM 223 CB HIS A 15 -3.051 -7.518 -4.503 1.00 0.00 C ATOM 224 CG HIS A 15 -4.522 -7.663 -4.233 1.00 0.00 C ATOM 225 ND1 HIS A 15 -5.432 -6.664 -4.454 1.00 0.00 N ATOM 226 CD2 HIS A 15 -5.177 -8.664 -3.600 1.00 0.00 C ATOM 227 CE1 HIS A 15 -6.606 -7.055 -3.975 1.00 0.00 C ATOM 228 NE2 HIS A 15 -6.478 -8.268 -3.452 1.00 0.00 N ATOM 0 H HIS A 15 -1.752 -4.966 -4.434 1.00 0.00 H new ATOM 0 HA HIS A 15 -3.009 -6.917 -2.550 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.897 -7.057 -5.479 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.582 -8.501 -4.538 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.752 -9.601 -3.273 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.519 -6.479 -4.006 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.222 -8.812 -3.015 1.00 0.00 H new ATOM 237 N CYS A 16 -0.633 -8.105 -2.721 1.00 0.00 N ATOM 238 CA CYS A 16 0.642 -8.494 -2.239 1.00 0.00 C ATOM 239 C CYS A 16 0.584 -9.880 -2.739 1.00 0.00 C ATOM 240 O CYS A 16 -0.513 -10.428 -2.872 1.00 0.00 O ATOM 241 CB CYS A 16 0.683 -8.483 -0.679 1.00 0.00 C ATOM 242 SG CYS A 16 1.875 -9.592 0.145 1.00 0.00 S ATOM 0 H CYS A 16 -1.332 -8.836 -2.591 1.00 0.00 H new ATOM 0 HA CYS A 16 1.492 -7.881 -2.538 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.895 -7.464 -0.356 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.314 -8.732 -0.315 1.00 0.00 H new ATOM 247 N PHE A 17 1.757 -10.465 -3.011 1.00 0.00 N ATOM 248 CA PHE A 17 1.907 -11.837 -3.341 1.00 0.00 C ATOM 249 C PHE A 17 2.735 -12.230 -2.156 1.00 0.00 C ATOM 250 O PHE A 17 3.819 -11.650 -2.056 1.00 0.00 O ATOM 251 CB PHE A 17 2.738 -12.024 -4.639 1.00 0.00 C ATOM 252 CG PHE A 17 2.159 -11.254 -5.809 1.00 0.00 C ATOM 253 CD1 PHE A 17 0.770 -11.147 -6.025 1.00 0.00 C ATOM 254 CD2 PHE A 17 3.026 -10.603 -6.707 1.00 0.00 C ATOM 255 CE1 PHE A 17 0.267 -10.398 -7.096 1.00 0.00 C ATOM 256 CE2 PHE A 17 2.526 -9.863 -7.786 1.00 0.00 C ATOM 257 CZ PHE A 17 1.144 -9.758 -7.978 1.00 0.00 C ATOM 0 H PHE A 17 2.641 -9.956 -3.000 1.00 0.00 H new ATOM 0 HA PHE A 17 0.982 -12.387 -3.517 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.762 -11.696 -4.462 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.782 -13.084 -4.890 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.086 -11.649 -5.357 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.094 -10.675 -6.562 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.800 -10.314 -7.241 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.206 -9.374 -8.468 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.755 -9.184 -8.806 1.00 0.00 H new ATOM 267 N PRO A 18 2.322 -13.092 -1.227 1.00 0.00 N ATOM 268 CA PRO A 18 3.113 -13.407 -0.045 1.00 0.00 C ATOM 269 C PRO A 18 4.456 -14.002 -0.403 1.00 0.00 C ATOM 270 O PRO A 18 4.511 -15.130 -0.886 1.00 0.00 O ATOM 271 CB PRO A 18 2.229 -14.390 0.727 1.00 0.00 C ATOM 272 CG PRO A 18 0.811 -13.872 0.458 1.00 0.00 C ATOM 273 CD PRO A 18 0.895 -13.346 -0.982 1.00 0.00 C ATOM 0 HA PRO A 18 3.363 -12.523 0.542 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.358 -15.412 0.372 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.462 -14.391 1.792 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.068 -14.664 0.554 1.00 0.00 H new ATOM 0 HG3 PRO A 18 0.531 -13.085 1.158 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.499 -14.075 -1.689 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.308 -12.435 -1.102 1.00 0.00 H new ATOM 281 N GLY A 19 5.538 -13.220 -0.224 1.00 0.00 N ATOM 282 CA GLY A 19 6.802 -13.485 -0.853 1.00 0.00 C ATOM 283 C GLY A 19 7.353 -12.108 -1.003 1.00 0.00 C ATOM 284 O GLY A 19 8.523 -11.859 -0.721 1.00 0.00 O ATOM 0 H GLY A 19 5.538 -12.389 0.367 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.442 -14.118 -0.238 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.685 -13.987 -1.813 1.00 0.00 H new ATOM 288 N SER A 20 6.455 -11.172 -1.395 1.00 0.00 N ATOM 289 CA SER A 20 6.584 -9.749 -1.182 1.00 0.00 C ATOM 290 C SER A 20 7.397 -9.065 -2.238 1.00 0.00 C ATOM 291 O SER A 20 7.587 -7.849 -2.185 1.00 0.00 O ATOM 292 CB SER A 20 7.071 -9.357 0.229 1.00 0.00 C ATOM 293 OG SER A 20 6.282 -10.040 1.200 1.00 0.00 O ATOM 0 H SER A 20 5.595 -11.419 -1.885 1.00 0.00 H new ATOM 0 HA SER A 20 5.560 -9.384 -1.264 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.123 -9.616 0.349 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.990 -8.279 0.369 1.00 0.00 H new ATOM 0 HG SER A 20 6.587 -9.797 2.099 1.00 0.00 H new ATOM 299 N SER A 21 7.831 -9.816 -3.273 1.00 0.00 N ATOM 300 CA SER A 21 8.570 -9.348 -4.420 1.00 0.00 C ATOM 301 C SER A 21 7.802 -8.269 -5.148 1.00 0.00 C ATOM 302 O SER A 21 8.337 -7.239 -5.564 1.00 0.00 O ATOM 303 CB SER A 21 8.825 -10.537 -5.382 1.00 0.00 C ATOM 304 OG SER A 21 8.945 -11.751 -4.634 1.00 0.00 O ATOM 0 H SER A 21 7.655 -10.820 -3.313 1.00 0.00 H new ATOM 0 HA SER A 21 9.518 -8.930 -4.080 1.00 0.00 H new ATOM 0 HB2 SER A 21 8.007 -10.620 -6.097 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.734 -10.362 -5.957 1.00 0.00 H new ATOM 0 HG SER A 21 9.104 -12.499 -5.247 1.00 0.00 H new ATOM 310 N GLY A 22 6.472 -8.485 -5.261 1.00 0.00 N ATOM 311 CA GLY A 22 5.559 -7.552 -5.874 1.00 0.00 C ATOM 312 C GLY A 22 5.449 -6.298 -5.060 1.00 0.00 C ATOM 313 O GLY A 22 5.448 -5.205 -5.612 1.00 0.00 O ATOM 0 H GLY A 22 6.017 -9.331 -4.917 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.902 -7.309 -6.880 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.576 -8.012 -5.975 1.00 0.00 H new ATOM 317 N CYS A 23 5.389 -6.419 -3.712 1.00 0.00 N ATOM 318 CA CYS A 23 5.195 -5.287 -2.829 1.00 0.00 C ATOM 319 C CYS A 23 6.397 -4.416 -2.842 1.00 0.00 C ATOM 320 O CYS A 23 6.263 -3.199 -2.907 1.00 0.00 O ATOM 321 CB CYS A 23 4.973 -5.642 -1.344 1.00 0.00 C ATOM 322 SG CYS A 23 3.370 -6.408 -1.039 1.00 0.00 S ATOM 0 H CYS A 23 5.476 -7.311 -3.225 1.00 0.00 H new ATOM 0 HA CYS A 23 4.295 -4.809 -3.216 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.762 -6.319 -1.015 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.058 -4.737 -0.742 1.00 0.00 H new ATOM 327 N ASP A 24 7.601 -5.028 -2.801 1.00 0.00 N ATOM 328 CA ASP A 24 8.865 -4.329 -2.886 1.00 0.00 C ATOM 329 C ASP A 24 8.905 -3.524 -4.167 1.00 0.00 C ATOM 330 O ASP A 24 9.152 -2.321 -4.151 1.00 0.00 O ATOM 331 CB ASP A 24 10.067 -5.312 -2.829 1.00 0.00 C ATOM 332 CG ASP A 24 11.405 -4.571 -2.727 1.00 0.00 C ATOM 333 OD1 ASP A 24 11.583 -3.816 -1.733 1.00 0.00 O ATOM 334 OD2 ASP A 24 12.259 -4.750 -3.636 1.00 0.00 O ATOM 0 H ASP A 24 7.704 -6.038 -2.706 1.00 0.00 H new ATOM 0 HA ASP A 24 8.949 -3.662 -2.028 1.00 0.00 H new ATOM 0 HB2 ASP A 24 9.953 -5.976 -1.972 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.066 -5.939 -3.720 1.00 0.00 H new ATOM 339 N THR A 25 8.575 -4.171 -5.303 1.00 0.00 N ATOM 340 CA THR A 25 8.499 -3.528 -6.598 1.00 0.00 C ATOM 341 C THR A 25 7.516 -2.369 -6.586 1.00 0.00 C ATOM 342 O THR A 25 7.863 -1.262 -7.001 1.00 0.00 O ATOM 343 CB THR A 25 8.082 -4.506 -7.683 1.00 0.00 C ATOM 344 OG1 THR A 25 8.865 -5.699 -7.622 1.00 0.00 O ATOM 345 CG2 THR A 25 8.265 -3.878 -9.082 1.00 0.00 C ATOM 0 H THR A 25 8.354 -5.166 -5.330 1.00 0.00 H new ATOM 0 HA THR A 25 9.499 -3.153 -6.815 1.00 0.00 H new ATOM 0 HB THR A 25 7.032 -4.746 -7.517 1.00 0.00 H new ATOM 0 HG1 THR A 25 8.435 -6.342 -7.021 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.961 -4.594 -9.845 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.651 -2.981 -9.161 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.313 -3.615 -9.228 1.00 0.00 H new ATOM 353 N LEU A 26 6.274 -2.595 -6.083 1.00 0.00 N ATOM 354 CA LEU A 26 5.220 -1.598 -6.045 1.00 0.00 C ATOM 355 C LEU A 26 5.641 -0.432 -5.197 1.00 0.00 C ATOM 356 O LEU A 26 5.470 0.730 -5.556 1.00 0.00 O ATOM 357 CB LEU A 26 3.901 -2.129 -5.438 1.00 0.00 C ATOM 358 CG LEU A 26 3.135 -3.125 -6.337 1.00 0.00 C ATOM 359 CD1 LEU A 26 2.060 -3.861 -5.517 1.00 0.00 C ATOM 360 CD2 LEU A 26 2.555 -2.445 -7.591 1.00 0.00 C ATOM 0 H LEU A 26 5.993 -3.494 -5.692 1.00 0.00 H new ATOM 0 HA LEU A 26 5.049 -1.315 -7.084 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.123 -2.614 -4.488 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.250 -1.282 -5.219 1.00 0.00 H new ATOM 0 HG LEU A 26 3.843 -3.868 -6.704 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.527 -4.560 -6.161 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.535 -4.408 -4.702 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.356 -3.137 -5.106 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.025 -3.183 -8.193 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.864 -1.658 -7.291 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.365 -2.012 -8.178 1.00 0.00 H new ATOM 372 N CYS A 27 6.243 -0.732 -4.035 1.00 0.00 N ATOM 373 CA CYS A 27 6.709 0.263 -3.108 1.00 0.00 C ATOM 374 C CYS A 27 7.740 1.151 -3.753 1.00 0.00 C ATOM 375 O CYS A 27 7.667 2.370 -3.621 1.00 0.00 O ATOM 376 CB CYS A 27 7.285 -0.348 -1.809 1.00 0.00 C ATOM 377 SG CYS A 27 7.166 0.801 -0.415 1.00 0.00 S ATOM 0 H CYS A 27 6.413 -1.689 -3.727 1.00 0.00 H new ATOM 0 HA CYS A 27 5.837 0.855 -2.830 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.748 -1.266 -1.570 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.328 -0.621 -1.967 1.00 0.00 H new ATOM 382 N LYS A 28 8.692 0.572 -4.524 1.00 0.00 N ATOM 383 CA LYS A 28 9.737 1.366 -5.140 1.00 0.00 C ATOM 384 C LYS A 28 9.182 2.276 -6.210 1.00 0.00 C ATOM 385 O LYS A 28 9.608 3.423 -6.330 1.00 0.00 O ATOM 386 CB LYS A 28 10.876 0.538 -5.789 1.00 0.00 C ATOM 387 CG LYS A 28 11.713 -0.308 -4.810 1.00 0.00 C ATOM 388 CD LYS A 28 12.411 0.475 -3.682 1.00 0.00 C ATOM 389 CE LYS A 28 13.234 -0.453 -2.775 1.00 0.00 C ATOM 390 NZ LYS A 28 13.877 0.294 -1.670 1.00 0.00 N ATOM 0 H LYS A 28 8.743 -0.427 -4.721 1.00 0.00 H new ATOM 0 HA LYS A 28 10.156 1.933 -4.309 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.441 -0.125 -6.536 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.543 1.219 -6.317 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.063 -1.058 -4.359 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.472 -0.845 -5.379 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.063 1.234 -4.115 1.00 0.00 H new ATOM 0 HD3 LYS A 28 11.664 0.999 -3.086 1.00 0.00 H new ATOM 0 HE2 LYS A 28 12.587 -1.227 -2.363 1.00 0.00 H new ATOM 0 HE3 LYS A 28 13.998 -0.957 -3.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 14.720 -0.222 -1.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 14.156 1.238 -2.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.207 0.391 -0.881 1.00 0.00 H new ATOM 404 N GLU A 29 8.212 1.791 -7.020 1.00 0.00 N ATOM 405 CA GLU A 29 7.701 2.568 -8.131 1.00 0.00 C ATOM 406 C GLU A 29 6.735 3.633 -7.670 1.00 0.00 C ATOM 407 O GLU A 29 6.526 4.620 -8.374 1.00 0.00 O ATOM 408 CB GLU A 29 7.062 1.708 -9.251 1.00 0.00 C ATOM 409 CG GLU A 29 5.842 0.879 -8.827 1.00 0.00 C ATOM 410 CD GLU A 29 5.451 -0.092 -9.941 1.00 0.00 C ATOM 411 OE1 GLU A 29 5.077 0.390 -11.042 1.00 0.00 O ATOM 412 OE2 GLU A 29 5.519 -1.328 -9.704 1.00 0.00 O ATOM 0 H GLU A 29 7.783 0.872 -6.912 1.00 0.00 H new ATOM 0 HA GLU A 29 8.575 3.050 -8.568 1.00 0.00 H new ATOM 0 HB2 GLU A 29 6.767 2.366 -10.068 1.00 0.00 H new ATOM 0 HB3 GLU A 29 7.821 1.032 -9.645 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.068 0.326 -7.915 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.005 1.540 -8.600 1.00 0.00 H new ATOM 419 N LYS A 30 6.136 3.481 -6.468 1.00 0.00 N ATOM 420 CA LYS A 30 5.275 4.495 -5.890 1.00 0.00 C ATOM 421 C LYS A 30 6.100 5.451 -5.061 1.00 0.00 C ATOM 422 O LYS A 30 5.765 6.629 -4.934 1.00 0.00 O ATOM 423 CB LYS A 30 4.153 3.883 -5.025 1.00 0.00 C ATOM 424 CG LYS A 30 3.202 2.971 -5.828 1.00 0.00 C ATOM 425 CD LYS A 30 2.323 3.670 -6.881 1.00 0.00 C ATOM 426 CE LYS A 30 1.240 4.566 -6.266 1.00 0.00 C ATOM 427 NZ LYS A 30 0.349 5.111 -7.316 1.00 0.00 N ATOM 0 H LYS A 30 6.245 2.650 -5.886 1.00 0.00 H new ATOM 0 HA LYS A 30 4.798 5.030 -6.711 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.600 3.308 -4.214 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.576 4.686 -4.567 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.799 2.210 -6.330 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.549 2.452 -5.126 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.957 4.272 -7.532 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.848 2.915 -7.508 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.654 3.994 -5.546 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.707 5.385 -5.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.376 5.714 -6.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.908 5.675 -7.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.112 4.327 -7.821 1.00 0.00 H new ATOM 441 N GLY A 31 7.223 4.960 -4.499 1.00 0.00 N ATOM 442 CA GLY A 31 8.266 5.805 -3.973 1.00 0.00 C ATOM 443 C GLY A 31 8.341 5.680 -2.490 1.00 0.00 C ATOM 444 O GLY A 31 8.465 6.683 -1.790 1.00 0.00 O ATOM 0 H GLY A 31 7.414 3.962 -4.406 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.223 5.530 -4.416 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.075 6.842 -4.247 1.00 0.00 H new ATOM 448 N GLY A 32 8.281 4.435 -1.969 1.00 0.00 N ATOM 449 CA GLY A 32 8.590 4.139 -0.596 1.00 0.00 C ATOM 450 C GLY A 32 9.863 3.365 -0.646 1.00 0.00 C ATOM 451 O GLY A 32 10.079 2.551 -1.545 1.00 0.00 O ATOM 0 H GLY A 32 8.012 3.616 -2.513 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.706 5.052 -0.012 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.794 3.560 -0.128 1.00 0.00 H new ATOM 455 N THR A 33 10.763 3.625 0.320 1.00 0.00 N ATOM 456 CA THR A 33 12.126 3.173 0.276 1.00 0.00 C ATOM 457 C THR A 33 12.289 1.940 1.128 1.00 0.00 C ATOM 458 O THR A 33 13.401 1.449 1.341 1.00 0.00 O ATOM 459 CB THR A 33 13.031 4.289 0.761 1.00 0.00 C ATOM 460 OG1 THR A 33 12.430 4.958 1.866 1.00 0.00 O ATOM 461 CG2 THR A 33 13.198 5.299 -0.391 1.00 0.00 C ATOM 0 H THR A 33 10.540 4.164 1.156 1.00 0.00 H new ATOM 0 HA THR A 33 12.398 2.913 -0.747 1.00 0.00 H new ATOM 0 HB THR A 33 13.992 3.878 1.069 1.00 0.00 H new ATOM 0 HG1 THR A 33 13.021 5.676 2.175 1.00 0.00 H new ATOM 0 HG21 THR A 33 13.846 6.114 -0.069 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.644 4.799 -1.251 1.00 0.00 H new ATOM 0 HG23 THR A 33 12.223 5.699 -0.669 1.00 0.00 H new ATOM 469 N SER A 34 11.178 1.386 1.640 1.00 0.00 N ATOM 470 CA SER A 34 11.178 0.076 2.216 1.00 0.00 C ATOM 471 C SER A 34 9.737 -0.240 2.152 1.00 0.00 C ATOM 472 O SER A 34 8.918 0.680 2.192 1.00 0.00 O ATOM 473 CB SER A 34 11.643 0.026 3.684 1.00 0.00 C ATOM 474 OG SER A 34 13.042 0.275 3.738 1.00 0.00 O ATOM 0 H SER A 34 10.270 1.850 1.656 1.00 0.00 H new ATOM 0 HA SER A 34 11.861 -0.601 1.703 1.00 0.00 H new ATOM 0 HB2 SER A 34 11.106 0.769 4.274 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.418 -0.949 4.117 1.00 0.00 H new ATOM 0 HG SER A 34 13.352 0.592 2.864 1.00 0.00 H new ATOM 480 N GLY A 35 9.391 -1.531 2.033 1.00 0.00 N ATOM 481 CA GLY A 35 8.038 -1.925 1.910 1.00 0.00 C ATOM 482 C GLY A 35 8.182 -3.362 2.142 1.00 0.00 C ATOM 483 O GLY A 35 9.302 -3.875 2.090 1.00 0.00 O ATOM 0 H GLY A 35 10.058 -2.302 2.023 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.393 -1.445 2.646 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.624 -1.699 0.927 1.00 0.00 H new ATOM 487 N HIS A 36 7.066 -4.029 2.455 1.00 0.00 N ATOM 488 CA HIS A 36 7.064 -5.374 2.936 1.00 0.00 C ATOM 489 C HIS A 36 5.639 -5.729 2.684 1.00 0.00 C ATOM 490 O HIS A 36 4.964 -5.080 1.882 1.00 0.00 O ATOM 491 CB HIS A 36 7.390 -5.509 4.451 1.00 0.00 C ATOM 492 CG HIS A 36 8.762 -5.011 4.815 1.00 0.00 C ATOM 493 ND1 HIS A 36 9.907 -5.707 4.521 1.00 0.00 N ATOM 494 CD2 HIS A 36 9.141 -3.838 5.374 1.00 0.00 C ATOM 495 CE1 HIS A 36 10.946 -4.968 4.888 1.00 0.00 C ATOM 496 NE2 HIS A 36 10.509 -3.830 5.410 1.00 0.00 N ATOM 0 H HIS A 36 6.134 -3.624 2.372 1.00 0.00 H new ATOM 0 HA HIS A 36 7.820 -5.999 2.461 1.00 0.00 H new ATOM 0 HB2 HIS A 36 6.647 -4.956 5.025 1.00 0.00 H new ATOM 0 HB3 HIS A 36 7.303 -6.556 4.742 1.00 0.00 H new ATOM 0 HD2 HIS A 36 8.486 -3.055 5.726 1.00 0.00 H new ATOM 0 HE1 HIS A 36 11.983 -5.249 4.779 1.00 0.00 H new ATOM 0 HE2 HIS A 36 11.093 -3.078 5.776 1.00 0.00 H new ATOM 505 N CYS A 37 5.111 -6.730 3.393 1.00 0.00 N ATOM 506 CA CYS A 37 3.764 -7.169 3.285 1.00 0.00 C ATOM 507 C CYS A 37 3.685 -7.759 4.644 1.00 0.00 C ATOM 508 O CYS A 37 4.721 -7.917 5.293 1.00 0.00 O ATOM 509 CB CYS A 37 3.565 -8.259 2.204 1.00 0.00 C ATOM 510 SG CYS A 37 1.883 -8.934 2.052 1.00 0.00 S ATOM 0 H CYS A 37 5.650 -7.261 4.077 1.00 0.00 H new ATOM 0 HA CYS A 37 3.032 -6.412 3.004 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.857 -7.844 1.239 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.248 -9.082 2.416 1.00 0.00 H new ATOM 515 N GLY A 38 2.474 -8.080 5.102 1.00 0.00 N ATOM 516 CA GLY A 38 2.243 -8.595 6.415 1.00 0.00 C ATOM 517 C GLY A 38 0.967 -7.933 6.736 1.00 0.00 C ATOM 518 O GLY A 38 0.930 -6.958 7.485 1.00 0.00 O ATOM 0 H GLY A 38 1.624 -7.981 4.547 1.00 0.00 H new ATOM 0 HA2 GLY A 38 2.162 -9.682 6.427 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.037 -8.327 7.112 1.00 0.00 H new ATOM 522 N PHE A 39 -0.121 -8.417 6.111 1.00 0.00 N ATOM 523 CA PHE A 39 -1.422 -7.923 6.390 1.00 0.00 C ATOM 524 C PHE A 39 -2.256 -9.060 5.941 1.00 0.00 C ATOM 525 O PHE A 39 -1.815 -9.856 5.112 1.00 0.00 O ATOM 526 CB PHE A 39 -1.832 -6.655 5.589 1.00 0.00 C ATOM 527 CG PHE A 39 -2.933 -5.827 6.233 1.00 0.00 C ATOM 528 CD1 PHE A 39 -3.117 -5.702 7.631 1.00 0.00 C ATOM 529 CD2 PHE A 39 -3.801 -5.114 5.392 1.00 0.00 C ATOM 530 CE1 PHE A 39 -4.153 -4.918 8.154 1.00 0.00 C ATOM 531 CE2 PHE A 39 -4.795 -4.286 5.914 1.00 0.00 C ATOM 532 CZ PHE A 39 -4.984 -4.195 7.295 1.00 0.00 C ATOM 0 H PHE A 39 -0.093 -9.156 5.408 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.514 -7.614 7.431 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -0.952 -6.025 5.456 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -2.159 -6.959 4.595 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -2.449 -6.219 8.304 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -3.698 -5.208 4.321 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -4.309 -4.872 9.222 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -5.422 -3.712 5.247 1.00 0.00 H new ATOM 0 HZ PHE A 39 -5.768 -3.570 7.696 1.00 0.00 H new ATOM 542 N LYS A 40 -3.466 -9.093 6.499 1.00 0.00 N ATOM 543 CA LYS A 40 -4.666 -9.746 6.083 1.00 0.00 C ATOM 544 C LYS A 40 -5.570 -8.696 6.668 1.00 0.00 C ATOM 545 O LYS A 40 -5.061 -7.891 7.446 1.00 0.00 O ATOM 546 CB LYS A 40 -4.945 -11.107 6.765 1.00 0.00 C ATOM 547 CG LYS A 40 -3.958 -12.227 6.381 1.00 0.00 C ATOM 548 CD LYS A 40 -3.905 -12.582 4.884 1.00 0.00 C ATOM 549 CE LYS A 40 -5.253 -13.031 4.301 1.00 0.00 C ATOM 550 NZ LYS A 40 -5.111 -13.443 2.887 1.00 0.00 N ATOM 0 H LYS A 40 -3.627 -8.587 7.370 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.722 -10.006 5.026 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -4.917 -10.970 7.846 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.955 -11.427 6.510 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.959 -11.932 6.702 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -4.220 -13.125 6.940 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.551 -11.714 4.328 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.174 -13.376 4.735 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.648 -13.861 4.887 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -5.974 -12.217 4.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -6.036 -13.742 2.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.756 -12.642 2.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.440 -14.235 2.822 1.00 0.00 H new ATOM 564 N VAL A 41 -6.881 -8.663 6.339 1.00 0.00 N ATOM 565 CA VAL A 41 -7.802 -7.605 6.713 1.00 0.00 C ATOM 566 C VAL A 41 -7.623 -6.521 5.660 1.00 0.00 C ATOM 567 O VAL A 41 -7.065 -6.780 4.588 1.00 0.00 O ATOM 568 CB VAL A 41 -7.783 -7.239 8.218 1.00 0.00 C ATOM 569 CG1 VAL A 41 -8.787 -6.159 8.675 1.00 0.00 C ATOM 570 CG2 VAL A 41 -8.013 -8.540 9.025 1.00 0.00 C ATOM 0 H VAL A 41 -7.324 -9.400 5.790 1.00 0.00 H new ATOM 0 HA VAL A 41 -8.849 -7.906 6.683 1.00 0.00 H new ATOM 0 HB VAL A 41 -6.809 -6.786 8.403 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -8.678 -5.991 9.746 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -8.591 -5.230 8.140 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -9.803 -6.493 8.462 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -8.005 -8.313 10.091 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -8.976 -8.971 8.753 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -7.220 -9.253 8.800 1.00 0.00 H new ATOM 580 N GLY A 42 -8.158 -5.307 5.893 1.00 0.00 N ATOM 581 CA GLY A 42 -8.121 -4.201 4.979 1.00 0.00 C ATOM 582 C GLY A 42 -9.328 -4.298 4.126 1.00 0.00 C ATOM 583 O GLY A 42 -10.400 -3.816 4.482 1.00 0.00 O ATOM 0 H GLY A 42 -8.641 -5.084 6.763 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.107 -3.255 5.520 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -7.217 -4.234 4.371 1.00 0.00 H new ATOM 587 N HIS A 43 -9.147 -4.957 2.973 1.00 0.00 N ATOM 588 CA HIS A 43 -10.156 -5.213 1.991 1.00 0.00 C ATOM 589 C HIS A 43 -9.837 -6.635 1.632 1.00 0.00 C ATOM 590 O HIS A 43 -10.690 -7.514 1.710 1.00 0.00 O ATOM 591 CB HIS A 43 -10.058 -4.295 0.743 1.00 0.00 C ATOM 592 CG HIS A 43 -10.357 -2.831 0.993 1.00 0.00 C ATOM 593 ND1 HIS A 43 -10.892 -2.195 2.063 1.00 0.00 N flip ATOM 594 CD2 HIS A 43 -10.044 -1.863 0.073 1.00 0.00 C flip ATOM 595 CE1 HIS A 43 -10.863 -0.853 1.797 1.00 0.00 C flip ATOM 596 NE2 HIS A 43 -10.343 -0.678 0.591 1.00 0.00 N flip ATOM 0 H HIS A 43 -8.238 -5.337 2.707 1.00 0.00 H new ATOM 0 HA HIS A 43 -11.166 -5.031 2.359 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -9.053 -4.378 0.329 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -10.747 -4.666 -0.016 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -11.250 -2.635 2.910 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -9.625 -2.036 -0.907 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -11.206 -0.070 2.457 1.00 0.00 H new ATOM 605 N GLY A 44 -8.565 -6.930 1.275 1.00 0.00 N ATOM 606 CA GLY A 44 -8.202 -8.306 1.082 1.00 0.00 C ATOM 607 C GLY A 44 -6.722 -8.364 1.022 1.00 0.00 C ATOM 608 O GLY A 44 -6.171 -8.759 -0.001 1.00 0.00 O ATOM 0 H GLY A 44 -7.820 -6.250 1.126 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.578 -8.922 1.899 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.640 -8.694 0.162 1.00 0.00 H new ATOM 612 N LEU A 45 -6.060 -7.960 2.135 1.00 0.00 N ATOM 613 CA LEU A 45 -4.626 -7.843 2.290 1.00 0.00 C ATOM 614 C LEU A 45 -4.150 -6.591 1.583 1.00 0.00 C ATOM 615 O LEU A 45 -4.947 -5.958 0.895 1.00 0.00 O ATOM 616 CB LEU A 45 -3.816 -9.180 2.179 1.00 0.00 C ATOM 617 CG LEU A 45 -2.708 -9.376 1.107 1.00 0.00 C ATOM 618 CD1 LEU A 45 -1.822 -10.589 1.475 1.00 0.00 C ATOM 619 CD2 LEU A 45 -3.245 -9.534 -0.328 1.00 0.00 C ATOM 0 H LEU A 45 -6.560 -7.697 2.984 1.00 0.00 H new ATOM 0 HA LEU A 45 -4.367 -7.669 3.334 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.350 -9.348 3.150 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.543 -9.979 2.032 1.00 0.00 H new ATOM 0 HG LEU A 45 -2.119 -8.459 1.112 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.049 -10.718 0.718 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.355 -10.418 2.445 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.437 -11.488 1.522 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -2.410 -9.666 -1.016 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.898 -10.405 -0.378 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -3.807 -8.643 -0.606 1.00 0.00 H new ATOM 631 N ALA A 46 -2.894 -6.128 1.787 1.00 0.00 N ATOM 632 CA ALA A 46 -2.451 -4.887 1.205 1.00 0.00 C ATOM 633 C ALA A 46 -0.974 -5.051 1.192 1.00 0.00 C ATOM 634 O ALA A 46 -0.515 -6.097 1.656 1.00 0.00 O ATOM 635 CB ALA A 46 -2.806 -3.640 2.039 1.00 0.00 C ATOM 0 H ALA A 46 -2.191 -6.608 2.349 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.923 -4.718 0.237 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.438 -2.747 1.533 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.888 -3.573 2.151 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.343 -3.716 3.023 1.00 0.00 H new ATOM 641 N CYS A 47 -0.200 -4.043 0.703 1.00 0.00 N ATOM 642 CA CYS A 47 1.250 -4.152 0.760 1.00 0.00 C ATOM 643 C CYS A 47 1.618 -3.158 1.803 1.00 0.00 C ATOM 644 O CYS A 47 0.811 -2.283 2.083 1.00 0.00 O ATOM 645 CB CYS A 47 1.979 -3.750 -0.544 1.00 0.00 C ATOM 646 SG CYS A 47 2.047 -5.065 -1.781 1.00 0.00 S ATOM 0 H CYS A 47 -0.556 -3.184 0.284 1.00 0.00 H new ATOM 0 HA CYS A 47 1.537 -5.187 0.946 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.478 -2.884 -0.976 1.00 0.00 H new ATOM 0 HB3 CYS A 47 2.996 -3.441 -0.300 1.00 0.00 H new ATOM 651 N TRP A 48 2.824 -3.238 2.406 1.00 0.00 N ATOM 652 CA TRP A 48 3.251 -2.312 3.435 1.00 0.00 C ATOM 653 C TRP A 48 4.291 -1.454 2.769 1.00 0.00 C ATOM 654 O TRP A 48 4.972 -1.938 1.865 1.00 0.00 O ATOM 655 CB TRP A 48 3.828 -3.047 4.687 1.00 0.00 C ATOM 656 CG TRP A 48 4.550 -2.164 5.691 1.00 0.00 C ATOM 657 CD1 TRP A 48 5.880 -1.850 5.704 1.00 0.00 C ATOM 658 CD2 TRP A 48 3.925 -1.323 6.677 1.00 0.00 C ATOM 659 NE1 TRP A 48 6.119 -0.841 6.598 1.00 0.00 N ATOM 660 CE2 TRP A 48 4.934 -0.491 7.205 1.00 0.00 C ATOM 661 CE3 TRP A 48 2.606 -1.210 7.100 1.00 0.00 C ATOM 662 CZ2 TRP A 48 4.631 0.487 8.149 1.00 0.00 C ATOM 663 CZ3 TRP A 48 2.304 -0.241 8.068 1.00 0.00 C ATOM 664 CH2 TRP A 48 3.301 0.605 8.576 1.00 0.00 C ATOM 0 H TRP A 48 3.517 -3.952 2.181 1.00 0.00 H new ATOM 0 HA TRP A 48 2.416 -1.725 3.818 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.009 -3.554 5.198 1.00 0.00 H new ATOM 0 HB3 TRP A 48 4.518 -3.819 4.347 1.00 0.00 H new ATOM 0 HD1 TRP A 48 6.634 -2.329 5.097 1.00 0.00 H new ATOM 0 HE1 TRP A 48 7.028 -0.417 6.784 1.00 0.00 H new ATOM 0 HE3 TRP A 48 1.836 -1.850 6.695 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.399 1.137 8.541 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.290 -0.145 8.427 1.00 0.00 H new ATOM 0 HH2 TRP A 48 3.040 1.357 9.306 1.00 0.00 H new ATOM 675 N CYS A 49 4.442 -0.175 3.207 1.00 0.00 N ATOM 676 CA CYS A 49 5.485 0.699 2.727 1.00 0.00 C ATOM 677 C CYS A 49 5.865 1.599 3.860 1.00 0.00 C ATOM 678 O CYS A 49 5.029 1.930 4.699 1.00 0.00 O ATOM 679 CB CYS A 49 5.069 1.629 1.570 1.00 0.00 C ATOM 680 SG CYS A 49 5.172 0.847 -0.057 1.00 0.00 S ATOM 0 H CYS A 49 3.832 0.255 3.902 1.00 0.00 H new ATOM 0 HA CYS A 49 6.282 0.052 2.361 1.00 0.00 H new ATOM 0 HB2 CYS A 49 4.047 1.969 1.737 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.705 2.514 1.580 1.00 0.00 H new ATOM 685 N ASN A 50 7.139 2.042 3.868 1.00 0.00 N ATOM 686 CA ASN A 50 7.629 3.057 4.759 1.00 0.00 C ATOM 687 C ASN A 50 8.120 4.138 3.858 1.00 0.00 C ATOM 688 O ASN A 50 8.714 3.847 2.820 1.00 0.00 O ATOM 689 CB ASN A 50 8.869 2.657 5.601 1.00 0.00 C ATOM 690 CG ASN A 50 8.475 1.675 6.700 1.00 0.00 C ATOM 691 OD1 ASN A 50 8.463 0.456 6.489 1.00 0.00 O ATOM 692 ND2 ASN A 50 8.132 2.212 7.905 1.00 0.00 N ATOM 0 H ASN A 50 7.852 1.683 3.234 1.00 0.00 H new ATOM 0 HA ASN A 50 6.826 3.301 5.454 1.00 0.00 H new ATOM 0 HB2 ASN A 50 9.624 2.207 4.956 1.00 0.00 H new ATOM 0 HB3 ASN A 50 9.318 3.546 6.044 1.00 0.00 H new ATOM 0 HD21 ASN A 50 7.852 1.603 8.674 1.00 0.00 H new ATOM 0 HD22 ASN A 50 8.155 3.223 8.038 1.00 0.00 H new ATOM 699 N ALA A 51 7.913 5.401 4.289 1.00 0.00 N ATOM 700 CA ALA A 51 8.489 6.599 3.739 1.00 0.00 C ATOM 701 C ALA A 51 7.927 6.878 2.383 1.00 0.00 C ATOM 702 O ALA A 51 8.666 7.061 1.420 1.00 0.00 O ATOM 703 CB ALA A 51 10.030 6.625 3.710 1.00 0.00 C ATOM 0 H ALA A 51 7.299 5.599 5.079 1.00 0.00 H new ATOM 0 HA ALA A 51 8.207 7.395 4.428 1.00 0.00 H new ATOM 0 HB1 ALA A 51 10.370 7.567 3.279 1.00 0.00 H new ATOM 0 HB2 ALA A 51 10.415 6.531 4.726 1.00 0.00 H new ATOM 0 HB3 ALA A 51 10.397 5.796 3.105 1.00 0.00 H new ATOM 709 N LEU A 52 6.581 6.938 2.305 1.00 0.00 N ATOM 710 CA LEU A 52 5.895 7.292 1.087 1.00 0.00 C ATOM 711 C LEU A 52 5.630 8.760 1.219 1.00 0.00 C ATOM 712 O LEU A 52 5.204 9.164 2.301 1.00 0.00 O ATOM 713 CB LEU A 52 4.509 6.625 0.902 1.00 0.00 C ATOM 714 CG LEU A 52 4.565 5.129 0.531 1.00 0.00 C ATOM 715 CD1 LEU A 52 3.179 4.488 0.690 1.00 0.00 C ATOM 716 CD2 LEU A 52 5.106 4.876 -0.888 1.00 0.00 C ATOM 0 H LEU A 52 5.961 6.740 3.090 1.00 0.00 H new ATOM 0 HA LEU A 52 6.512 6.977 0.245 1.00 0.00 H new ATOM 0 HB2 LEU A 52 3.940 6.737 1.825 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.963 7.159 0.124 1.00 0.00 H new ATOM 0 HG LEU A 52 5.268 4.665 1.222 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.234 3.432 0.425 1.00 0.00 H new ATOM 0 HD12 LEU A 52 2.849 4.586 1.724 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.468 4.991 0.034 1.00 0.00 H new ATOM 0 HD21 LEU A 52 5.120 3.804 -1.086 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.464 5.372 -1.616 1.00 0.00 H new ATOM 0 HD23 LEU A 52 6.118 5.273 -0.968 1.00 0.00 H new ATOM 728 N PRO A 53 5.843 9.601 0.221 1.00 0.00 N ATOM 729 CA PRO A 53 5.538 11.013 0.317 1.00 0.00 C ATOM 730 C PRO A 53 4.045 11.234 0.273 1.00 0.00 C ATOM 731 O PRO A 53 3.278 10.305 0.020 1.00 0.00 O ATOM 732 CB PRO A 53 6.251 11.634 -0.895 1.00 0.00 C ATOM 733 CG PRO A 53 6.371 10.500 -1.922 1.00 0.00 C ATOM 734 CD PRO A 53 6.444 9.238 -1.065 1.00 0.00 C ATOM 0 HA PRO A 53 5.871 11.463 1.253 1.00 0.00 H new ATOM 0 HB2 PRO A 53 5.682 12.471 -1.299 1.00 0.00 H new ATOM 0 HB3 PRO A 53 7.232 12.019 -0.619 1.00 0.00 H new ATOM 0 HG2 PRO A 53 5.514 10.477 -2.595 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.260 10.614 -2.542 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.903 8.415 -1.532 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.476 8.910 -0.937 1.00 0.00 H new ATOM 742 N ASP A 54 3.620 12.483 0.524 1.00 0.00 N ATOM 743 CA ASP A 54 2.241 12.848 0.751 1.00 0.00 C ATOM 744 C ASP A 54 1.364 12.702 -0.456 1.00 0.00 C ATOM 745 O ASP A 54 0.139 12.670 -0.339 1.00 0.00 O ATOM 746 CB ASP A 54 2.132 14.326 1.169 1.00 0.00 C ATOM 747 CG ASP A 54 2.876 14.557 2.484 1.00 0.00 C ATOM 748 OD1 ASP A 54 2.450 13.974 3.516 1.00 0.00 O ATOM 749 OD2 ASP A 54 3.886 15.310 2.470 1.00 0.00 O ATOM 0 H ASP A 54 4.257 13.278 0.573 1.00 0.00 H new ATOM 0 HA ASP A 54 1.905 12.162 1.528 1.00 0.00 H new ATOM 0 HB2 ASP A 54 2.549 14.964 0.390 1.00 0.00 H new ATOM 0 HB3 ASP A 54 1.084 14.604 1.282 1.00 0.00 H new ATOM 754 N ASN A 55 1.966 12.608 -1.659 1.00 0.00 N ATOM 755 CA ASN A 55 1.228 12.493 -2.896 1.00 0.00 C ATOM 756 C ASN A 55 0.755 11.080 -3.096 1.00 0.00 C ATOM 757 O ASN A 55 0.024 10.808 -4.045 1.00 0.00 O ATOM 758 CB ASN A 55 2.040 12.907 -4.157 1.00 0.00 C ATOM 759 CG ASN A 55 3.352 12.114 -4.260 1.00 0.00 C ATOM 760 OD1 ASN A 55 4.285 12.418 -3.508 1.00 0.00 O ATOM 761 ND2 ASN A 55 3.400 11.087 -5.155 1.00 0.00 N ATOM 0 H ASN A 55 2.979 12.611 -1.781 1.00 0.00 H new ATOM 0 HA ASN A 55 0.392 13.185 -2.794 1.00 0.00 H new ATOM 0 HB2 ASN A 55 1.439 12.738 -5.051 1.00 0.00 H new ATOM 0 HB3 ASN A 55 2.259 13.974 -4.117 1.00 0.00 H new ATOM 0 HD21 ASN A 55 4.242 10.517 -5.232 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.594 10.889 -5.747 1.00 0.00 H new ATOM 768 N VAL A 56 1.182 10.140 -2.225 1.00 0.00 N ATOM 769 CA VAL A 56 0.795 8.762 -2.307 1.00 0.00 C ATOM 770 C VAL A 56 -0.298 8.630 -1.290 1.00 0.00 C ATOM 771 O VAL A 56 -0.119 9.011 -0.136 1.00 0.00 O ATOM 772 CB VAL A 56 1.927 7.800 -1.979 1.00 0.00 C ATOM 773 CG1 VAL A 56 1.556 6.388 -2.482 1.00 0.00 C ATOM 774 CG2 VAL A 56 3.226 8.339 -2.618 1.00 0.00 C ATOM 0 H VAL A 56 1.810 10.344 -1.447 1.00 0.00 H new ATOM 0 HA VAL A 56 0.491 8.505 -3.322 1.00 0.00 H new ATOM 0 HB VAL A 56 2.089 7.725 -0.904 1.00 0.00 H new ATOM 0 HG11 VAL A 56 2.364 5.695 -2.249 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.641 6.056 -1.992 1.00 0.00 H new ATOM 0 HG13 VAL A 56 1.401 6.415 -3.561 1.00 0.00 H new ATOM 0 HG21 VAL A 56 4.050 7.662 -2.393 1.00 0.00 H new ATOM 0 HG22 VAL A 56 3.098 8.409 -3.698 1.00 0.00 H new ATOM 0 HG23 VAL A 56 3.448 9.327 -2.214 1.00 0.00 H new ATOM 784 N GLY A 57 -1.469 8.095 -1.688 1.00 0.00 N ATOM 785 CA GLY A 57 -2.574 7.922 -0.780 1.00 0.00 C ATOM 786 C GLY A 57 -2.589 6.471 -0.458 1.00 0.00 C ATOM 787 O GLY A 57 -2.033 5.664 -1.202 1.00 0.00 O ATOM 0 H GLY A 57 -1.655 7.780 -2.640 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.443 8.524 0.119 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.513 8.234 -1.238 1.00 0.00 H new ATOM 791 N ILE A 58 -3.185 6.110 0.692 1.00 0.00 N ATOM 792 CA ILE A 58 -2.987 4.824 1.299 1.00 0.00 C ATOM 793 C ILE A 58 -4.348 4.365 1.747 1.00 0.00 C ATOM 794 O ILE A 58 -5.356 4.813 1.201 1.00 0.00 O ATOM 795 CB ILE A 58 -1.953 4.886 2.419 1.00 0.00 C ATOM 796 CG1 ILE A 58 -2.258 5.983 3.467 1.00 0.00 C ATOM 797 CG2 ILE A 58 -0.569 5.099 1.762 1.00 0.00 C ATOM 798 CD1 ILE A 58 -1.228 5.996 4.596 1.00 0.00 C ATOM 0 H ILE A 58 -3.816 6.719 1.212 1.00 0.00 H new ATOM 0 HA ILE A 58 -2.569 4.100 0.600 1.00 0.00 H new ATOM 0 HB ILE A 58 -1.976 3.951 2.978 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -2.273 6.957 2.979 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -3.252 5.820 3.884 1.00 0.00 H new ATOM 0 HG21 ILE A 58 0.197 5.148 2.536 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -0.353 4.268 1.090 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -0.574 6.031 1.197 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -1.480 6.781 5.309 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -1.231 5.031 5.102 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -0.237 6.186 4.183 1.00 0.00 H new ATOM 810 N ILE A 59 -4.412 3.421 2.725 1.00 0.00 N ATOM 811 CA ILE A 59 -5.644 2.861 3.231 1.00 0.00 C ATOM 812 C ILE A 59 -6.222 3.942 4.090 1.00 0.00 C ATOM 813 O ILE A 59 -5.551 4.431 4.996 1.00 0.00 O ATOM 814 CB ILE A 59 -5.504 1.616 4.115 1.00 0.00 C ATOM 815 CG1 ILE A 59 -4.310 0.715 3.743 1.00 0.00 C ATOM 816 CG2 ILE A 59 -6.852 0.857 4.107 1.00 0.00 C ATOM 817 CD1 ILE A 59 -4.495 -0.145 2.501 1.00 0.00 C ATOM 0 H ILE A 59 -3.581 3.038 3.175 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.240 2.543 2.376 1.00 0.00 H new ATOM 0 HB ILE A 59 -5.272 1.940 5.129 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.433 1.346 3.598 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.095 0.060 4.588 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -6.772 -0.033 4.731 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -7.637 1.505 4.498 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -7.098 0.564 3.087 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.596 -0.738 2.332 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -5.347 -0.810 2.642 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -4.674 0.496 1.638 1.00 0.00 H new ATOM 829 N VAL A 60 -7.456 4.370 3.794 1.00 0.00 N ATOM 830 CA VAL A 60 -8.072 5.486 4.458 1.00 0.00 C ATOM 831 C VAL A 60 -8.939 4.924 5.542 1.00 0.00 C ATOM 832 O VAL A 60 -8.905 5.381 6.679 1.00 0.00 O ATOM 833 CB VAL A 60 -8.862 6.350 3.486 1.00 0.00 C ATOM 834 CG1 VAL A 60 -9.479 7.564 4.201 1.00 0.00 C ATOM 835 CG2 VAL A 60 -7.895 6.805 2.372 1.00 0.00 C ATOM 0 H VAL A 60 -8.044 3.938 3.081 1.00 0.00 H new ATOM 0 HA VAL A 60 -7.316 6.146 4.884 1.00 0.00 H new ATOM 0 HB VAL A 60 -9.687 5.778 3.062 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -10.038 8.164 3.483 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -10.151 7.220 4.987 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -8.686 8.169 4.640 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -8.432 7.428 1.657 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -7.078 7.378 2.811 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -7.492 5.931 1.861 1.00 0.00 H new ATOM 845 N GLU A 61 -9.747 3.905 5.219 1.00 0.00 N ATOM 846 CA GLU A 61 -10.668 3.324 6.147 1.00 0.00 C ATOM 847 C GLU A 61 -10.876 2.020 5.469 1.00 0.00 C ATOM 848 O GLU A 61 -10.665 1.946 4.256 1.00 0.00 O ATOM 849 CB GLU A 61 -12.013 4.097 6.204 1.00 0.00 C ATOM 850 CG GLU A 61 -13.039 3.574 7.231 1.00 0.00 C ATOM 851 CD GLU A 61 -14.297 4.444 7.254 1.00 0.00 C ATOM 852 OE1 GLU A 61 -14.399 5.394 6.433 1.00 0.00 O ATOM 853 OE2 GLU A 61 -15.185 4.156 8.102 1.00 0.00 O ATOM 0 H GLU A 61 -9.764 3.473 4.295 1.00 0.00 H new ATOM 0 HA GLU A 61 -10.318 3.299 7.179 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -11.801 5.142 6.429 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -12.470 4.070 5.215 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -13.309 2.547 6.987 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -12.588 3.558 8.223 1.00 0.00 H new ATOM 860 N GLY A 62 -11.334 0.968 6.175 1.00 0.00 N ATOM 861 CA GLY A 62 -11.675 -0.293 5.554 1.00 0.00 C ATOM 862 C GLY A 62 -13.087 -0.185 5.067 1.00 0.00 C ATOM 863 O GLY A 62 -13.947 -0.970 5.445 1.00 0.00 O ATOM 0 H GLY A 62 -11.472 0.984 7.186 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -10.999 -0.509 4.727 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -11.577 -1.111 6.267 1.00 0.00 H new ATOM 867 N GLU A 63 -13.354 0.842 4.234 1.00 0.00 N ATOM 868 CA GLU A 63 -14.662 1.216 3.775 1.00 0.00 C ATOM 869 C GLU A 63 -14.867 0.497 2.489 1.00 0.00 C ATOM 870 O GLU A 63 -15.676 -0.421 2.399 1.00 0.00 O ATOM 871 CB GLU A 63 -14.805 2.756 3.601 1.00 0.00 C ATOM 872 CG GLU A 63 -16.239 3.271 3.342 1.00 0.00 C ATOM 873 CD GLU A 63 -16.635 3.145 1.872 1.00 0.00 C ATOM 874 OE1 GLU A 63 -15.946 3.764 1.017 1.00 0.00 O ATOM 875 OE2 GLU A 63 -17.635 2.436 1.584 1.00 0.00 O ATOM 0 H GLU A 63 -12.619 1.443 3.861 1.00 0.00 H new ATOM 0 HA GLU A 63 -15.422 0.942 4.507 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -14.421 3.242 4.498 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -14.171 3.070 2.772 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -16.943 2.709 3.956 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -16.310 4.315 3.649 1.00 0.00 H new ATOM 882 N LYS A 64 -14.111 0.893 1.454 1.00 0.00 N ATOM 883 CA LYS A 64 -14.196 0.284 0.170 1.00 0.00 C ATOM 884 C LYS A 64 -13.026 0.957 -0.462 1.00 0.00 C ATOM 885 O LYS A 64 -12.214 1.559 0.243 1.00 0.00 O ATOM 886 CB LYS A 64 -15.509 0.562 -0.618 1.00 0.00 C ATOM 887 CG LYS A 64 -15.912 -0.574 -1.577 1.00 0.00 C ATOM 888 CD LYS A 64 -17.243 -0.322 -2.309 1.00 0.00 C ATOM 889 CE LYS A 64 -17.207 0.826 -3.332 1.00 0.00 C ATOM 890 NZ LYS A 64 -16.234 0.558 -4.419 1.00 0.00 N ATOM 0 H LYS A 64 -13.429 1.649 1.511 1.00 0.00 H new ATOM 0 HA LYS A 64 -14.197 -0.806 0.199 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -16.319 0.730 0.092 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -15.390 1.482 -1.190 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -15.122 -0.712 -2.315 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -15.988 -1.504 -1.013 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -17.539 -1.238 -2.821 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -18.014 -0.107 -1.569 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -18.200 0.966 -3.758 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -16.943 1.756 -2.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -16.641 0.852 -5.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -15.360 1.093 -4.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -16.018 -0.459 -4.449 1.00 0.00 H new ATOM 904 N CYS A 65 -12.936 0.892 -1.794 1.00 0.00 N ATOM 905 CA CYS A 65 -11.880 1.432 -2.593 1.00 0.00 C ATOM 906 C CYS A 65 -12.608 2.466 -3.383 1.00 0.00 C ATOM 907 O CYS A 65 -13.819 2.340 -3.551 1.00 0.00 O ATOM 908 CB CYS A 65 -11.303 0.357 -3.560 1.00 0.00 C ATOM 909 SG CYS A 65 -10.043 0.939 -4.747 1.00 0.00 S ATOM 0 H CYS A 65 -13.650 0.430 -2.357 1.00 0.00 H new ATOM 0 HA CYS A 65 -11.037 1.801 -2.009 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -10.868 -0.444 -2.962 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -12.129 -0.078 -4.122 1.00 0.00 H new ATOM 914 N HIS A 66 -11.900 3.481 -3.902 1.00 0.00 N ATOM 915 CA HIS A 66 -12.459 4.343 -4.906 1.00 0.00 C ATOM 916 C HIS A 66 -11.244 4.831 -5.619 1.00 0.00 C ATOM 917 O HIS A 66 -10.233 5.091 -4.971 1.00 0.00 O ATOM 918 CB HIS A 66 -13.310 5.523 -4.365 1.00 0.00 C ATOM 919 CG HIS A 66 -12.955 5.994 -2.980 1.00 0.00 C ATOM 920 ND1 HIS A 66 -11.860 6.764 -2.709 1.00 0.00 N ATOM 921 CD2 HIS A 66 -13.604 5.801 -1.809 1.00 0.00 C ATOM 922 CE1 HIS A 66 -11.847 7.035 -1.412 1.00 0.00 C ATOM 923 NE2 HIS A 66 -12.898 6.462 -0.841 1.00 0.00 N ATOM 0 H HIS A 66 -10.943 3.709 -3.631 1.00 0.00 H new ATOM 0 HA HIS A 66 -13.177 3.809 -5.529 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -13.213 6.364 -5.052 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -14.359 5.225 -4.371 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -14.510 5.231 -1.665 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -11.101 7.627 -0.902 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -13.139 6.506 0.149 1.00 0.00 H new ATOM 932 N SER A 67 -11.298 4.910 -6.965 1.00 0.00 N ATOM 933 CA SER A 67 -10.139 5.141 -7.781 1.00 0.00 C ATOM 934 C SER A 67 -9.854 6.651 -7.829 1.00 0.00 C ATOM 935 O SER A 67 -10.707 7.425 -8.280 1.00 0.00 O ATOM 936 CB SER A 67 -10.379 4.675 -9.231 1.00 0.00 C ATOM 937 OG SER A 67 -10.984 3.386 -9.235 1.00 0.00 O ATOM 0 H SER A 67 -12.163 4.812 -7.497 1.00 0.00 H new ATOM 0 HA SER A 67 -9.307 4.585 -7.349 1.00 0.00 H new ATOM 0 HB2 SER A 67 -11.020 5.388 -9.749 1.00 0.00 H new ATOM 0 HB3 SER A 67 -9.434 4.644 -9.773 1.00 0.00 H new ATOM 0 HG SER A 67 -11.135 3.098 -10.160 1.00 0.00 H new HETATM 943 N NH2 A 68 -8.644 7.063 -7.367 1.00 0.00 N TER 946 NH2 A 68