USER MOD reduce.3.24.130724 H: found=0, std=0, add=592, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 592 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 6 HIS : no HD1:sc= -2.59 X(o=-2.6,f=-2.6!) USER MOD Set 1.2: A 20 TYR OH : rot 67:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0792 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -1.3! C(o=-1.3!,f=-4.3!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 166:sc= -4.75! USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.673 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 69:sc= 0.715 USER MOD Single : A 47 ASN :FLIP amide:sc= -0.123 F(o=-1.1,f=-0.12) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.0717 K(o=-0.072,f=-0.91) USER MOD Single : A 54 ASN : amide:sc= -18! C(o=-18!,f=-26!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl -114:sc= -11.8! (180deg=-13.2!) USER MOD Single : A 66 THR OG1 : rot 45:sc= -2.1! USER MOD Single : A 68 SER OG : rot 86:sc= 1.03 USER MOD Single : A 69 ASN : amide:sc= -0.44 K(o=-0.44,f=-3.4!) USER MOD Single : A 70 LYS NZ :NH3+ 178:sc= -1.15 (180deg=-1.24) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 THR OG1 : rot -63:sc= 1.18 USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 SER OG : rot -118:sc= 0.155 USER MOD Single : A 90 SER OG : rot 61:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 71 N HIS A 6 -8.767 -10.052 -1.366 1.00 0.00 N ATOM 72 CA HIS A 6 -7.981 -8.783 -1.306 1.00 0.00 C ATOM 73 C HIS A 6 -8.921 -7.589 -1.126 1.00 0.00 C ATOM 74 O HIS A 6 -8.544 -6.565 -0.593 1.00 0.00 O ATOM 75 CB HIS A 6 -7.258 -8.694 -2.652 1.00 0.00 C ATOM 76 CG HIS A 6 -5.796 -8.994 -2.463 1.00 0.00 C ATOM 77 ND1 HIS A 6 -5.318 -9.676 -1.354 1.00 0.00 N ATOM 78 CD2 HIS A 6 -4.695 -8.715 -3.234 1.00 0.00 C ATOM 79 CE1 HIS A 6 -3.983 -9.783 -1.488 1.00 0.00 C ATOM 80 NE2 HIS A 6 -3.552 -9.215 -2.617 1.00 0.00 N ATOM 0 HA HIS A 6 -7.283 -8.771 -0.469 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -7.696 -9.400 -3.358 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -7.383 -7.698 -3.078 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -4.713 -8.188 -4.176 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -3.339 -10.269 -0.770 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -2.591 -9.159 -2.955 1.00 0.00 H new ATOM 88 N THR A 7 -10.143 -7.713 -1.568 1.00 0.00 N ATOM 89 CA THR A 7 -11.107 -6.585 -1.426 1.00 0.00 C ATOM 90 C THR A 7 -11.359 -6.292 0.054 1.00 0.00 C ATOM 91 O THR A 7 -11.415 -7.185 0.877 1.00 0.00 O ATOM 92 CB THR A 7 -12.389 -7.073 -2.102 1.00 0.00 C ATOM 93 OG1 THR A 7 -12.053 -7.844 -3.247 1.00 0.00 O ATOM 94 CG2 THR A 7 -13.232 -5.869 -2.525 1.00 0.00 C ATOM 0 H THR A 7 -10.515 -8.547 -2.022 1.00 0.00 H new ATOM 0 HA THR A 7 -10.736 -5.663 -1.874 1.00 0.00 H new ATOM 0 HB THR A 7 -12.959 -7.687 -1.405 1.00 0.00 H new ATOM 0 HG1 THR A 7 -12.873 -8.159 -3.681 1.00 0.00 H new ATOM 0 HG21 THR A 7 -14.146 -6.216 -3.007 1.00 0.00 H new ATOM 0 HG22 THR A 7 -13.487 -5.277 -1.646 1.00 0.00 H new ATOM 0 HG23 THR A 7 -12.664 -5.255 -3.224 1.00 0.00 H new ATOM 102 N CYS A 8 -11.511 -5.044 0.399 1.00 0.00 N ATOM 103 CA CYS A 8 -11.757 -4.685 1.825 1.00 0.00 C ATOM 104 C CYS A 8 -13.236 -4.866 2.171 1.00 0.00 C ATOM 105 O CYS A 8 -13.838 -4.027 2.811 1.00 0.00 O ATOM 106 CB CYS A 8 -11.360 -3.213 1.940 1.00 0.00 C ATOM 107 SG CYS A 8 -9.798 -2.936 1.065 1.00 0.00 S ATOM 0 H CYS A 8 -11.476 -4.255 -0.246 1.00 0.00 H new ATOM 0 HA CYS A 8 -11.190 -5.316 2.510 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -12.142 -2.581 1.519 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -11.256 -2.935 2.989 1.00 0.00 H new ATOM 112 N ILE A 9 -13.829 -5.951 1.752 1.00 0.00 N ATOM 113 CA ILE A 9 -15.271 -6.173 2.057 1.00 0.00 C ATOM 114 C ILE A 9 -16.052 -4.871 1.860 1.00 0.00 C ATOM 115 O ILE A 9 -17.101 -4.670 2.438 1.00 0.00 O ATOM 116 CB ILE A 9 -15.304 -6.602 3.525 1.00 0.00 C ATOM 117 CG1 ILE A 9 -14.374 -7.802 3.725 1.00 0.00 C ATOM 118 CG2 ILE A 9 -16.731 -6.994 3.912 1.00 0.00 C ATOM 119 CD1 ILE A 9 -14.720 -8.891 2.708 1.00 0.00 C ATOM 0 H ILE A 9 -13.379 -6.691 1.213 1.00 0.00 H new ATOM 0 HA ILE A 9 -15.724 -6.920 1.406 1.00 0.00 H new ATOM 0 HB ILE A 9 -14.973 -5.775 4.153 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -13.335 -7.494 3.605 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -14.477 -8.190 4.738 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -16.753 -7.300 4.958 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -17.394 -6.141 3.769 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -17.064 -7.821 3.285 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -14.058 -9.745 2.850 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -15.754 -9.206 2.849 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -14.595 -8.499 1.699 1.00 0.00 H new ATOM 131 N ASP A 10 -15.541 -3.983 1.049 1.00 0.00 N ATOM 132 CA ASP A 10 -16.247 -2.690 0.816 1.00 0.00 C ATOM 133 C ASP A 10 -16.153 -1.808 2.063 1.00 0.00 C ATOM 134 O ASP A 10 -17.116 -1.193 2.475 1.00 0.00 O ATOM 135 CB ASP A 10 -17.701 -3.070 0.533 1.00 0.00 C ATOM 136 CG ASP A 10 -18.209 -2.283 -0.677 1.00 0.00 C ATOM 137 OD1 ASP A 10 -17.541 -1.340 -1.069 1.00 0.00 O ATOM 138 OD2 ASP A 10 -19.257 -2.637 -1.191 1.00 0.00 O ATOM 0 H ASP A 10 -14.666 -4.097 0.538 1.00 0.00 H new ATOM 0 HA ASP A 10 -15.811 -2.125 -0.008 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -17.777 -4.140 0.342 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -18.320 -2.857 1.405 1.00 0.00 H new ATOM 143 N THR A 11 -14.998 -1.743 2.667 1.00 0.00 N ATOM 144 CA THR A 11 -14.839 -0.903 3.889 1.00 0.00 C ATOM 145 C THR A 11 -14.924 0.580 3.528 1.00 0.00 C ATOM 146 O THR A 11 -15.189 0.942 2.399 1.00 0.00 O ATOM 147 CB THR A 11 -13.447 -1.244 4.426 1.00 0.00 C ATOM 148 OG1 THR A 11 -13.384 -0.925 5.810 1.00 0.00 O ATOM 149 CG2 THR A 11 -12.387 -0.443 3.666 1.00 0.00 C ATOM 0 H THR A 11 -14.157 -2.236 2.367 1.00 0.00 H new ATOM 0 HA THR A 11 -15.620 -1.095 4.625 1.00 0.00 H new ATOM 0 HB THR A 11 -13.258 -2.308 4.288 1.00 0.00 H new ATOM 0 HG1 THR A 11 -12.494 -1.144 6.156 1.00 0.00 H new ATOM 0 HG21 THR A 11 -11.398 -0.690 4.052 1.00 0.00 H new ATOM 0 HG22 THR A 11 -12.434 -0.691 2.606 1.00 0.00 H new ATOM 0 HG23 THR A 11 -12.573 0.623 3.798 1.00 0.00 H new ATOM 157 N ASN A 12 -14.688 1.444 4.477 1.00 0.00 N ATOM 158 CA ASN A 12 -14.742 2.902 4.181 1.00 0.00 C ATOM 159 C ASN A 12 -13.492 3.304 3.400 1.00 0.00 C ATOM 160 O ASN A 12 -12.395 3.306 3.919 1.00 0.00 O ATOM 161 CB ASN A 12 -14.769 3.586 5.548 1.00 0.00 C ATOM 162 CG ASN A 12 -14.690 5.103 5.362 1.00 0.00 C ATOM 163 OD1 ASN A 12 -13.773 5.738 5.841 1.00 0.00 O ATOM 164 ND2 ASN A 12 -15.621 5.713 4.680 1.00 0.00 N ATOM 0 H ASN A 12 -14.461 1.203 5.442 1.00 0.00 H new ATOM 0 HA ASN A 12 -15.607 3.180 3.579 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -15.682 3.321 6.081 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -13.933 3.240 6.156 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -15.578 6.724 4.549 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -16.391 5.179 4.278 1.00 0.00 H new ATOM 171 N VAL A 13 -13.650 3.633 2.150 1.00 0.00 N ATOM 172 CA VAL A 13 -12.471 4.025 1.327 1.00 0.00 C ATOM 173 C VAL A 13 -12.881 5.072 0.285 1.00 0.00 C ATOM 174 O VAL A 13 -13.266 4.735 -0.816 1.00 0.00 O ATOM 175 CB VAL A 13 -12.015 2.728 0.648 1.00 0.00 C ATOM 176 CG1 VAL A 13 -13.233 1.856 0.327 1.00 0.00 C ATOM 177 CG2 VAL A 13 -11.270 3.060 -0.646 1.00 0.00 C ATOM 0 H VAL A 13 -14.545 3.648 1.661 1.00 0.00 H new ATOM 0 HA VAL A 13 -11.675 4.470 1.924 1.00 0.00 H new ATOM 0 HB VAL A 13 -11.350 2.186 1.321 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -12.904 0.935 -0.155 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -13.760 1.614 1.250 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -13.902 2.397 -0.342 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -10.947 2.137 -1.127 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -11.933 3.606 -1.317 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -10.399 3.674 -0.417 1.00 0.00 H new ATOM 187 N PRO A 14 -12.783 6.312 0.678 1.00 0.00 N ATOM 188 CA PRO A 14 -13.148 7.430 -0.228 1.00 0.00 C ATOM 189 C PRO A 14 -12.353 7.342 -1.532 1.00 0.00 C ATOM 190 O PRO A 14 -11.239 6.859 -1.562 1.00 0.00 O ATOM 191 CB PRO A 14 -12.765 8.685 0.557 1.00 0.00 C ATOM 192 CG PRO A 14 -12.668 8.249 1.986 1.00 0.00 C ATOM 193 CD PRO A 14 -12.328 6.783 1.988 1.00 0.00 C ATOM 0 HA PRO A 14 -14.201 7.419 -0.509 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -11.817 9.093 0.206 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -13.514 9.468 0.435 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -11.903 8.821 2.511 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -13.610 8.425 2.506 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.258 6.622 2.121 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -12.833 6.257 2.799 1.00 0.00 H new ATOM 201 N ASP A 15 -12.917 7.805 -2.615 1.00 0.00 N ATOM 202 CA ASP A 15 -12.194 7.750 -3.916 1.00 0.00 C ATOM 203 C ASP A 15 -10.789 8.342 -3.767 1.00 0.00 C ATOM 204 O ASP A 15 -10.400 8.775 -2.702 1.00 0.00 O ATOM 205 CB ASP A 15 -13.034 8.596 -4.874 1.00 0.00 C ATOM 206 CG ASP A 15 -14.466 8.062 -4.908 1.00 0.00 C ATOM 207 OD1 ASP A 15 -14.719 7.059 -4.261 1.00 0.00 O ATOM 208 OD2 ASP A 15 -15.287 8.664 -5.581 1.00 0.00 O ATOM 0 H ASP A 15 -13.848 8.219 -2.654 1.00 0.00 H new ATOM 0 HA ASP A 15 -12.071 6.729 -4.276 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -13.031 9.638 -4.553 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -12.601 8.569 -5.874 1.00 0.00 H new ATOM 213 N ASN A 16 -10.028 8.363 -4.826 1.00 0.00 N ATOM 214 CA ASN A 16 -8.651 8.926 -4.743 1.00 0.00 C ATOM 215 C ASN A 16 -7.823 8.145 -3.719 1.00 0.00 C ATOM 216 O ASN A 16 -6.824 8.623 -3.221 1.00 0.00 O ATOM 217 CB ASN A 16 -8.837 10.372 -4.283 1.00 0.00 C ATOM 218 CG ASN A 16 -9.885 11.060 -5.160 1.00 0.00 C ATOM 219 OD1 ASN A 16 -10.367 10.485 -6.115 1.00 0.00 O ATOM 220 ND2 ASN A 16 -10.259 12.276 -4.873 1.00 0.00 N ATOM 0 H ASN A 16 -10.300 8.015 -5.745 1.00 0.00 H new ATOM 0 HA ASN A 16 -8.125 8.866 -5.696 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -9.150 10.395 -3.239 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.890 10.908 -4.343 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -10.957 12.745 -5.451 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -9.854 12.758 -4.071 1.00 0.00 H new ATOM 227 N ALA A 17 -8.232 6.947 -3.399 1.00 0.00 N ATOM 228 CA ALA A 17 -7.465 6.143 -2.405 1.00 0.00 C ATOM 229 C ALA A 17 -7.545 4.653 -2.743 1.00 0.00 C ATOM 230 O ALA A 17 -8.404 4.219 -3.486 1.00 0.00 O ATOM 231 CB ALA A 17 -8.146 6.421 -1.063 1.00 0.00 C ATOM 0 H ALA A 17 -9.061 6.492 -3.781 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.408 6.407 -2.394 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.639 5.864 -0.275 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.095 7.487 -0.843 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.189 6.110 -1.113 1.00 0.00 H new ATOM 237 N ALA A 18 -6.661 3.866 -2.195 1.00 0.00 N ATOM 238 CA ALA A 18 -6.685 2.403 -2.473 1.00 0.00 C ATOM 239 C ALA A 18 -6.757 1.629 -1.155 1.00 0.00 C ATOM 240 O ALA A 18 -6.038 1.913 -0.218 1.00 0.00 O ATOM 241 CB ALA A 18 -5.368 2.111 -3.195 1.00 0.00 C ATOM 0 H ALA A 18 -5.921 4.174 -1.565 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.547 2.106 -3.071 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.312 1.049 -3.434 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.321 2.693 -4.115 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.532 2.383 -2.551 1.00 0.00 H new ATOM 247 N CYS A 19 -7.620 0.654 -1.070 1.00 0.00 N ATOM 248 CA CYS A 19 -7.730 -0.128 0.194 1.00 0.00 C ATOM 249 C CYS A 19 -7.340 -1.586 -0.050 1.00 0.00 C ATOM 250 O CYS A 19 -7.688 -2.175 -1.055 1.00 0.00 O ATOM 251 CB CYS A 19 -9.201 -0.007 0.613 1.00 0.00 C ATOM 252 SG CYS A 19 -10.170 -1.348 -0.126 1.00 0.00 S ATOM 0 H CYS A 19 -8.251 0.366 -1.818 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.063 0.243 0.972 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -9.282 -0.045 1.699 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.599 0.957 0.297 1.00 0.00 H new ATOM 257 N TYR A 20 -6.618 -2.174 0.862 1.00 0.00 N ATOM 258 CA TYR A 20 -6.201 -3.594 0.683 1.00 0.00 C ATOM 259 C TYR A 20 -6.520 -4.407 1.942 1.00 0.00 C ATOM 260 O TYR A 20 -6.367 -3.935 3.052 1.00 0.00 O ATOM 261 CB TYR A 20 -4.692 -3.532 0.446 1.00 0.00 C ATOM 262 CG TYR A 20 -4.085 -4.895 0.669 1.00 0.00 C ATOM 263 CD1 TYR A 20 -3.738 -5.306 1.960 1.00 0.00 C ATOM 264 CD2 TYR A 20 -3.865 -5.748 -0.420 1.00 0.00 C ATOM 265 CE1 TYR A 20 -3.174 -6.571 2.165 1.00 0.00 C ATOM 266 CE2 TYR A 20 -3.300 -7.013 -0.216 1.00 0.00 C ATOM 267 CZ TYR A 20 -2.955 -7.424 1.078 1.00 0.00 C ATOM 268 OH TYR A 20 -2.398 -8.669 1.279 1.00 0.00 O ATOM 0 H TYR A 20 -6.298 -1.733 1.724 1.00 0.00 H new ATOM 0 HA TYR A 20 -6.724 -4.079 -0.141 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.487 -3.194 -0.570 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.238 -2.806 1.121 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.905 -4.647 2.799 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.131 -5.430 -1.417 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.908 -6.888 3.162 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.130 -7.671 -1.055 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.021 -9.228 1.789 1.00 0.00 H new ATOM 278 N ARG A 21 -6.963 -5.624 1.778 1.00 0.00 N ATOM 279 CA ARG A 21 -7.290 -6.464 2.966 1.00 0.00 C ATOM 280 C ARG A 21 -6.127 -7.413 3.279 1.00 0.00 C ATOM 281 O ARG A 21 -5.398 -7.826 2.400 1.00 0.00 O ATOM 282 CB ARG A 21 -8.545 -7.248 2.565 1.00 0.00 C ATOM 283 CG ARG A 21 -8.155 -8.642 2.067 1.00 0.00 C ATOM 284 CD ARG A 21 -9.378 -9.329 1.456 1.00 0.00 C ATOM 285 NE ARG A 21 -10.226 -9.706 2.621 1.00 0.00 N ATOM 286 CZ ARG A 21 -11.439 -10.149 2.430 1.00 0.00 C ATOM 287 NH1 ARG A 21 -11.912 -10.264 1.219 1.00 0.00 N ATOM 288 NH2 ARG A 21 -12.181 -10.477 3.453 1.00 0.00 N ATOM 0 H ARG A 21 -7.113 -6.073 0.874 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.457 -5.868 3.863 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.219 -7.333 3.418 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -9.085 -6.712 1.784 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.360 -8.565 1.325 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.765 -9.238 2.892 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -9.910 -8.660 0.780 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -9.090 -10.206 0.876 1.00 0.00 H new ATOM 0 HE ARG A 21 -9.859 -9.618 3.569 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -11.334 -10.007 0.419 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -12.860 -10.610 1.073 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -11.813 -10.387 4.400 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -13.129 -10.823 3.305 1.00 0.00 H new ATOM 302 N TYR A 22 -5.950 -7.762 4.524 1.00 0.00 N ATOM 303 CA TYR A 22 -4.834 -8.683 4.889 1.00 0.00 C ATOM 304 C TYR A 22 -5.297 -10.140 4.804 1.00 0.00 C ATOM 305 O TYR A 22 -6.441 -10.424 4.509 1.00 0.00 O ATOM 306 CB TYR A 22 -4.475 -8.319 6.329 1.00 0.00 C ATOM 307 CG TYR A 22 -3.012 -8.608 6.573 1.00 0.00 C ATOM 308 CD1 TYR A 22 -2.033 -7.770 6.026 1.00 0.00 C ATOM 309 CD2 TYR A 22 -2.636 -9.711 7.348 1.00 0.00 C ATOM 310 CE1 TYR A 22 -0.677 -8.037 6.253 1.00 0.00 C ATOM 311 CE2 TYR A 22 -1.280 -9.977 7.575 1.00 0.00 C ATOM 312 CZ TYR A 22 -0.301 -9.142 7.028 1.00 0.00 C ATOM 313 OH TYR A 22 1.035 -9.404 7.252 1.00 0.00 O ATOM 0 H TYR A 22 -6.529 -7.450 5.304 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.981 -8.582 4.217 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.684 -7.265 6.511 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.090 -8.891 7.024 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.323 -6.918 5.429 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.391 -10.357 7.771 1.00 0.00 H new ATOM 0 HE1 TYR A 22 0.079 -7.391 5.831 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -0.990 -10.828 8.173 1.00 0.00 H new ATOM 0 HH TYR A 22 1.122 -10.205 7.809 1.00 0.00 H new ATOM 323 N LEU A 23 -4.412 -11.065 5.060 1.00 0.00 N ATOM 324 CA LEU A 23 -4.793 -12.505 4.996 1.00 0.00 C ATOM 325 C LEU A 23 -5.649 -12.887 6.207 1.00 0.00 C ATOM 326 O LEU A 23 -6.412 -13.830 6.166 1.00 0.00 O ATOM 327 CB LEU A 23 -3.466 -13.265 5.015 1.00 0.00 C ATOM 328 CG LEU A 23 -2.594 -12.797 3.850 1.00 0.00 C ATOM 329 CD1 LEU A 23 -1.131 -13.142 4.135 1.00 0.00 C ATOM 330 CD2 LEU A 23 -3.041 -13.500 2.565 1.00 0.00 C ATOM 0 H LEU A 23 -3.440 -10.885 5.311 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.384 -12.735 4.110 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.951 -13.095 5.960 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -3.648 -14.337 4.940 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.696 -11.718 3.731 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.510 -12.808 3.304 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.811 -12.644 5.050 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.028 -14.221 4.254 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.420 -13.167 1.733 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.938 -14.578 2.686 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.083 -13.255 2.360 1.00 0.00 H new ATOM 342 N ASP A 24 -5.525 -12.164 7.287 1.00 0.00 N ATOM 343 CA ASP A 24 -6.327 -12.493 8.502 1.00 0.00 C ATOM 344 C ASP A 24 -7.775 -12.026 8.329 1.00 0.00 C ATOM 345 O ASP A 24 -8.576 -12.108 9.240 1.00 0.00 O ATOM 346 CB ASP A 24 -5.651 -11.733 9.641 1.00 0.00 C ATOM 347 CG ASP A 24 -6.056 -12.353 10.980 1.00 0.00 C ATOM 348 OD1 ASP A 24 -6.011 -13.568 11.084 1.00 0.00 O ATOM 349 OD2 ASP A 24 -6.400 -11.603 11.878 1.00 0.00 O ATOM 0 H ASP A 24 -4.904 -11.360 7.381 1.00 0.00 H new ATOM 0 HA ASP A 24 -6.363 -13.566 8.692 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.568 -11.770 9.524 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.939 -10.682 9.613 1.00 0.00 H new ATOM 354 N GLY A 25 -8.121 -11.539 7.169 1.00 0.00 N ATOM 355 CA GLY A 25 -9.519 -11.073 6.944 1.00 0.00 C ATOM 356 C GLY A 25 -9.645 -9.602 7.341 1.00 0.00 C ATOM 357 O GLY A 25 -10.706 -9.016 7.254 1.00 0.00 O ATOM 0 H GLY A 25 -7.497 -11.444 6.368 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.790 -11.201 5.896 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.212 -11.678 7.529 1.00 0.00 H new ATOM 361 N THR A 26 -8.573 -8.999 7.776 1.00 0.00 N ATOM 362 CA THR A 26 -8.641 -7.564 8.175 1.00 0.00 C ATOM 363 C THR A 26 -8.775 -6.679 6.934 1.00 0.00 C ATOM 364 O THR A 26 -8.883 -7.163 5.824 1.00 0.00 O ATOM 365 CB THR A 26 -7.317 -7.287 8.893 1.00 0.00 C ATOM 366 OG1 THR A 26 -6.237 -7.490 7.993 1.00 0.00 O ATOM 367 CG2 THR A 26 -7.177 -8.233 10.086 1.00 0.00 C ATOM 0 H THR A 26 -7.656 -9.435 7.872 1.00 0.00 H new ATOM 0 HA THR A 26 -9.500 -7.352 8.812 1.00 0.00 H new ATOM 0 HB THR A 26 -7.303 -6.256 9.246 1.00 0.00 H new ATOM 0 HG1 THR A 26 -5.419 -7.103 8.371 1.00 0.00 H new ATOM 0 HG21 THR A 26 -6.235 -8.036 10.598 1.00 0.00 H new ATOM 0 HG22 THR A 26 -8.005 -8.073 10.776 1.00 0.00 H new ATOM 0 HG23 THR A 26 -7.191 -9.265 9.736 1.00 0.00 H new ATOM 375 N GLU A 27 -8.772 -5.386 7.112 1.00 0.00 N ATOM 376 CA GLU A 27 -8.901 -4.476 5.938 1.00 0.00 C ATOM 377 C GLU A 27 -8.028 -3.232 6.130 1.00 0.00 C ATOM 378 O GLU A 27 -7.726 -2.838 7.238 1.00 0.00 O ATOM 379 CB GLU A 27 -10.381 -4.092 5.897 1.00 0.00 C ATOM 380 CG GLU A 27 -11.207 -5.291 5.425 1.00 0.00 C ATOM 381 CD GLU A 27 -12.083 -5.792 6.574 1.00 0.00 C ATOM 382 OE1 GLU A 27 -11.806 -5.431 7.707 1.00 0.00 O ATOM 383 OE2 GLU A 27 -13.016 -6.531 6.304 1.00 0.00 O ATOM 0 H GLU A 27 -8.686 -4.922 8.016 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.576 -4.949 5.012 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -10.713 -3.775 6.886 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -10.530 -3.247 5.225 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.829 -5.006 4.577 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -10.547 -6.088 5.082 1.00 0.00 H new ATOM 390 N GLU A 28 -7.622 -2.611 5.057 1.00 0.00 N ATOM 391 CA GLU A 28 -6.771 -1.392 5.173 1.00 0.00 C ATOM 392 C GLU A 28 -7.079 -0.425 4.027 1.00 0.00 C ATOM 393 O GLU A 28 -7.202 -0.822 2.886 1.00 0.00 O ATOM 394 CB GLU A 28 -5.331 -1.903 5.072 1.00 0.00 C ATOM 395 CG GLU A 28 -4.370 -0.717 4.988 1.00 0.00 C ATOM 396 CD GLU A 28 -4.009 -0.249 6.399 1.00 0.00 C ATOM 397 OE1 GLU A 28 -4.922 -0.021 7.177 1.00 0.00 O ATOM 398 OE2 GLU A 28 -2.828 -0.126 6.678 1.00 0.00 O ATOM 0 H GLU A 28 -7.843 -2.895 4.103 1.00 0.00 H new ATOM 0 HA GLU A 28 -6.947 -0.851 6.103 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.091 -2.518 5.940 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -5.220 -2.537 4.192 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.468 -1.004 4.447 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -4.830 0.098 4.430 1.00 0.00 H new ATOM 405 N TRP A 29 -7.204 0.842 4.320 1.00 0.00 N ATOM 406 CA TRP A 29 -7.504 1.825 3.238 1.00 0.00 C ATOM 407 C TRP A 29 -6.400 2.880 3.152 1.00 0.00 C ATOM 408 O TRP A 29 -6.109 3.567 4.109 1.00 0.00 O ATOM 409 CB TRP A 29 -8.836 2.478 3.620 1.00 0.00 C ATOM 410 CG TRP A 29 -9.011 2.468 5.105 1.00 0.00 C ATOM 411 CD1 TRP A 29 -8.934 3.559 5.903 1.00 0.00 C ATOM 412 CD2 TRP A 29 -9.294 1.340 5.982 1.00 0.00 C ATOM 413 NE1 TRP A 29 -9.153 3.170 7.212 1.00 0.00 N ATOM 414 CE2 TRP A 29 -9.378 1.812 7.312 1.00 0.00 C ATOM 415 CE3 TRP A 29 -9.485 -0.036 5.754 1.00 0.00 C ATOM 416 CZ2 TRP A 29 -9.642 0.954 8.379 1.00 0.00 C ATOM 417 CZ3 TRP A 29 -9.751 -0.902 6.826 1.00 0.00 C ATOM 418 CH2 TRP A 29 -9.829 -0.409 8.135 1.00 0.00 C ATOM 0 H TRP A 29 -7.112 1.237 5.256 1.00 0.00 H new ATOM 0 HA TRP A 29 -7.561 1.340 2.264 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -8.866 3.503 3.250 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -9.660 1.944 3.146 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -8.734 4.567 5.572 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -9.149 3.809 8.007 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -9.427 -0.427 4.749 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -9.701 1.340 9.386 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -9.897 -1.956 6.640 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -10.033 -1.082 8.955 1.00 0.00 H new ATOM 429 N ARG A 30 -5.794 3.016 2.006 1.00 0.00 N ATOM 430 CA ARG A 30 -4.714 4.032 1.850 1.00 0.00 C ATOM 431 C ARG A 30 -5.112 5.051 0.781 1.00 0.00 C ATOM 432 O ARG A 30 -5.921 4.773 -0.082 1.00 0.00 O ATOM 433 CB ARG A 30 -3.484 3.241 1.407 1.00 0.00 C ATOM 434 CG ARG A 30 -3.165 2.173 2.453 1.00 0.00 C ATOM 435 CD ARG A 30 -2.196 2.746 3.490 1.00 0.00 C ATOM 436 NE ARG A 30 -2.802 2.414 4.809 1.00 0.00 N ATOM 437 CZ ARG A 30 -2.127 2.612 5.908 1.00 0.00 C ATOM 438 NH1 ARG A 30 -0.917 3.099 5.853 1.00 0.00 N ATOM 439 NH2 ARG A 30 -2.661 2.320 7.063 1.00 0.00 N ATOM 0 H ARG A 30 -5.999 2.468 1.170 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.527 4.586 2.770 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.667 2.775 0.439 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -2.633 3.910 1.283 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.082 1.841 2.941 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.725 1.299 1.973 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.204 2.305 3.389 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.080 3.823 3.369 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.746 2.031 4.854 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.499 3.325 4.951 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.390 3.254 6.712 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.605 1.937 7.106 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.134 2.475 7.922 1.00 0.00 H new ATOM 453 N CYS A 31 -4.557 6.231 0.829 1.00 0.00 N ATOM 454 CA CYS A 31 -4.917 7.261 -0.188 1.00 0.00 C ATOM 455 C CYS A 31 -3.760 7.469 -1.168 1.00 0.00 C ATOM 456 O CYS A 31 -2.604 7.429 -0.798 1.00 0.00 O ATOM 457 CB CYS A 31 -5.177 8.535 0.613 1.00 0.00 C ATOM 458 SG CYS A 31 -6.775 9.234 0.127 1.00 0.00 S ATOM 0 H CYS A 31 -3.873 6.526 1.525 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.783 6.968 -0.781 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.174 8.314 1.680 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.382 9.259 0.435 1.00 0.00 H new ATOM 463 N LEU A 32 -4.066 7.692 -2.416 1.00 0.00 N ATOM 464 CA LEU A 32 -2.989 7.903 -3.424 1.00 0.00 C ATOM 465 C LEU A 32 -1.958 8.904 -2.892 1.00 0.00 C ATOM 466 O LEU A 32 -2.162 9.539 -1.878 1.00 0.00 O ATOM 467 CB LEU A 32 -3.701 8.467 -4.654 1.00 0.00 C ATOM 468 CG LEU A 32 -4.260 7.318 -5.494 1.00 0.00 C ATOM 469 CD1 LEU A 32 -3.105 6.544 -6.133 1.00 0.00 C ATOM 470 CD2 LEU A 32 -5.071 6.375 -4.601 1.00 0.00 C ATOM 0 H LEU A 32 -5.017 7.737 -2.782 1.00 0.00 H new ATOM 0 HA LEU A 32 -2.451 6.983 -3.653 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.508 9.132 -4.347 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.007 9.061 -5.248 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.905 7.722 -6.274 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.503 5.725 -6.732 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.528 7.213 -6.771 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.460 6.142 -5.352 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.468 5.557 -5.202 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.428 5.972 -3.819 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.895 6.924 -4.146 1.00 0.00 H new ATOM 482 N LEU A 33 -0.853 9.048 -3.571 1.00 0.00 N ATOM 483 CA LEU A 33 0.188 10.007 -3.102 1.00 0.00 C ATOM 484 C LEU A 33 -0.345 11.442 -3.164 1.00 0.00 C ATOM 485 O LEU A 33 -1.324 11.722 -3.826 1.00 0.00 O ATOM 486 CB LEU A 33 1.358 9.825 -4.070 1.00 0.00 C ATOM 487 CG LEU A 33 2.515 9.133 -3.348 1.00 0.00 C ATOM 488 CD1 LEU A 33 2.759 7.758 -3.975 1.00 0.00 C ATOM 489 CD2 LEU A 33 3.779 9.984 -3.481 1.00 0.00 C ATOM 0 H LEU A 33 -0.626 8.544 -4.428 1.00 0.00 H new ATOM 0 HA LEU A 33 0.482 9.824 -2.068 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.044 9.231 -4.929 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.681 10.793 -4.453 1.00 0.00 H new ATOM 0 HG LEU A 33 2.266 9.013 -2.294 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.584 7.265 -3.461 1.00 0.00 H new ATOM 0 HD12 LEU A 33 1.858 7.151 -3.882 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.009 7.878 -5.029 1.00 0.00 H new ATOM 0 HD21 LEU A 33 4.605 9.492 -2.967 1.00 0.00 H new ATOM 0 HD22 LEU A 33 4.028 10.104 -4.535 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.607 10.964 -3.036 1.00 0.00 H new ATOM 501 N THR A 34 0.295 12.351 -2.480 1.00 0.00 N ATOM 502 CA THR A 34 -0.172 13.768 -2.498 1.00 0.00 C ATOM 503 C THR A 34 -1.519 13.892 -1.779 1.00 0.00 C ATOM 504 O THR A 34 -2.260 14.832 -1.988 1.00 0.00 O ATOM 505 CB THR A 34 -0.321 14.119 -3.979 1.00 0.00 C ATOM 506 OG1 THR A 34 0.611 13.362 -4.739 1.00 0.00 O ATOM 507 CG2 THR A 34 -0.055 15.611 -4.182 1.00 0.00 C ATOM 0 H THR A 34 1.122 12.174 -1.909 1.00 0.00 H new ATOM 0 HA THR A 34 0.522 14.436 -1.989 1.00 0.00 H new ATOM 0 HB THR A 34 -1.334 13.886 -4.308 1.00 0.00 H new ATOM 0 HG1 THR A 34 0.516 13.584 -5.689 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.162 15.859 -5.238 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.771 16.191 -3.599 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.957 15.848 -3.854 1.00 0.00 H new ATOM 515 N PHE A 35 -1.841 12.951 -0.934 1.00 0.00 N ATOM 516 CA PHE A 35 -3.139 13.016 -0.203 1.00 0.00 C ATOM 517 C PHE A 35 -2.896 12.985 1.309 1.00 0.00 C ATOM 518 O PHE A 35 -1.871 12.531 1.773 1.00 0.00 O ATOM 519 CB PHE A 35 -3.907 11.770 -0.647 1.00 0.00 C ATOM 520 CG PHE A 35 -5.226 12.179 -1.256 1.00 0.00 C ATOM 521 CD1 PHE A 35 -5.273 12.639 -2.578 1.00 0.00 C ATOM 522 CD2 PHE A 35 -6.403 12.094 -0.501 1.00 0.00 C ATOM 523 CE1 PHE A 35 -6.496 13.017 -3.144 1.00 0.00 C ATOM 524 CE2 PHE A 35 -7.626 12.471 -1.068 1.00 0.00 C ATOM 525 CZ PHE A 35 -7.673 12.932 -2.390 1.00 0.00 C ATOM 0 H PHE A 35 -1.262 12.140 -0.718 1.00 0.00 H new ATOM 0 HA PHE A 35 -3.689 13.932 -0.418 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.319 11.207 -1.372 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -4.077 11.112 0.205 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -4.366 12.702 -3.161 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.367 11.738 0.518 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -6.532 13.374 -4.163 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -8.534 12.406 -0.486 1.00 0.00 H new ATOM 0 HZ PHE A 35 -8.617 13.222 -2.828 1.00 0.00 H new ATOM 535 N LYS A 36 -3.836 13.462 2.080 1.00 0.00 N ATOM 536 CA LYS A 36 -3.660 13.456 3.560 1.00 0.00 C ATOM 537 C LYS A 36 -4.942 12.971 4.240 1.00 0.00 C ATOM 538 O LYS A 36 -6.020 13.464 3.976 1.00 0.00 O ATOM 539 CB LYS A 36 -3.372 14.908 3.936 1.00 0.00 C ATOM 540 CG LYS A 36 -1.936 15.027 4.455 1.00 0.00 C ATOM 541 CD LYS A 36 -1.902 14.677 5.945 1.00 0.00 C ATOM 542 CE LYS A 36 -0.455 14.693 6.441 1.00 0.00 C ATOM 543 NZ LYS A 36 -0.385 15.841 7.387 1.00 0.00 N ATOM 0 H LYS A 36 -4.717 13.855 1.749 1.00 0.00 H new ATOM 0 HA LYS A 36 -2.858 12.789 3.876 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.511 15.554 3.069 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.075 15.243 4.699 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -1.280 14.358 3.898 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -1.564 16.040 4.300 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -2.499 15.392 6.511 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -2.343 13.694 6.108 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -0.197 13.757 6.936 1.00 0.00 H new ATOM 0 HE3 LYS A 36 0.244 14.819 5.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.579 15.917 7.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -0.629 16.719 6.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -1.056 15.690 8.167 1.00 0.00 H new ATOM 557 N GLU A 37 -4.832 12.007 5.110 1.00 0.00 N ATOM 558 CA GLU A 37 -6.046 11.489 5.804 1.00 0.00 C ATOM 559 C GLU A 37 -6.167 12.107 7.199 1.00 0.00 C ATOM 560 O GLU A 37 -5.315 11.922 8.046 1.00 0.00 O ATOM 561 CB GLU A 37 -5.831 9.980 5.904 1.00 0.00 C ATOM 562 CG GLU A 37 -6.778 9.272 4.936 1.00 0.00 C ATOM 563 CD GLU A 37 -6.211 7.898 4.579 1.00 0.00 C ATOM 564 OE1 GLU A 37 -5.000 7.749 4.620 1.00 0.00 O ATOM 565 OE2 GLU A 37 -6.995 7.016 4.268 1.00 0.00 O ATOM 0 H GLU A 37 -3.956 11.555 5.371 1.00 0.00 H new ATOM 0 HA GLU A 37 -6.963 11.737 5.269 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -4.797 9.732 5.667 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -6.014 9.641 6.924 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -7.763 9.164 5.389 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -6.906 9.870 4.034 1.00 0.00 H new ATOM 572 N GLU A 38 -7.219 12.836 7.444 1.00 0.00 N ATOM 573 CA GLU A 38 -7.393 13.460 8.788 1.00 0.00 C ATOM 574 C GLU A 38 -8.851 13.347 9.242 1.00 0.00 C ATOM 575 O GLU A 38 -9.703 14.106 8.825 1.00 0.00 O ATOM 576 CB GLU A 38 -7.004 14.925 8.595 1.00 0.00 C ATOM 577 CG GLU A 38 -7.396 15.725 9.838 1.00 0.00 C ATOM 578 CD GLU A 38 -7.202 17.219 9.567 1.00 0.00 C ATOM 579 OE1 GLU A 38 -7.979 17.767 8.803 1.00 0.00 O ATOM 580 OE2 GLU A 38 -6.281 17.789 10.131 1.00 0.00 O ATOM 0 H GLU A 38 -7.965 13.027 6.775 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.786 12.973 9.551 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.931 15.007 8.420 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.503 15.332 7.715 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.435 15.524 10.100 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.788 15.417 10.688 1.00 0.00 H new ATOM 587 N GLY A 39 -9.145 12.407 10.099 1.00 0.00 N ATOM 588 CA GLY A 39 -10.545 12.250 10.584 1.00 0.00 C ATOM 589 C GLY A 39 -11.229 11.112 9.825 1.00 0.00 C ATOM 590 O GLY A 39 -12.438 11.073 9.707 1.00 0.00 O ATOM 0 H GLY A 39 -8.475 11.741 10.484 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -10.548 12.040 11.654 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -11.096 13.179 10.440 1.00 0.00 H new ATOM 594 N GLY A 40 -10.469 10.185 9.308 1.00 0.00 N ATOM 595 CA GLY A 40 -11.087 9.055 8.559 1.00 0.00 C ATOM 596 C GLY A 40 -11.514 9.538 7.173 1.00 0.00 C ATOM 597 O GLY A 40 -12.249 8.874 6.469 1.00 0.00 O ATOM 0 H GLY A 40 -9.451 10.161 9.372 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -10.377 8.233 8.467 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -11.949 8.671 9.104 1.00 0.00 H new ATOM 601 N LYS A 41 -11.055 10.692 6.775 1.00 0.00 N ATOM 602 CA LYS A 41 -11.424 11.227 5.437 1.00 0.00 C ATOM 603 C LYS A 41 -10.163 11.396 4.593 1.00 0.00 C ATOM 604 O LYS A 41 -9.060 11.415 5.106 1.00 0.00 O ATOM 605 CB LYS A 41 -12.076 12.580 5.714 1.00 0.00 C ATOM 606 CG LYS A 41 -13.533 12.550 5.248 1.00 0.00 C ATOM 607 CD LYS A 41 -14.194 13.897 5.546 1.00 0.00 C ATOM 608 CE LYS A 41 -14.392 14.668 4.240 1.00 0.00 C ATOM 609 NZ LYS A 41 -15.802 14.393 3.842 1.00 0.00 N ATOM 0 H LYS A 41 -10.437 11.290 7.323 1.00 0.00 H new ATOM 0 HA LYS A 41 -12.095 10.566 4.889 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -12.028 12.807 6.779 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -11.533 13.370 5.195 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -13.580 12.339 4.180 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -14.071 11.749 5.755 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -15.154 13.742 6.038 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -13.574 14.475 6.231 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -14.223 15.735 4.382 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -13.693 14.333 3.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -16.015 14.889 2.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -15.932 13.370 3.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -16.445 14.728 4.588 1.00 0.00 H new ATOM 623 N CYS A 42 -10.311 11.510 3.308 1.00 0.00 N ATOM 624 CA CYS A 42 -9.114 11.667 2.439 1.00 0.00 C ATOM 625 C CYS A 42 -9.193 12.981 1.659 1.00 0.00 C ATOM 626 O CYS A 42 -10.124 13.220 0.917 1.00 0.00 O ATOM 627 CB CYS A 42 -9.178 10.469 1.496 1.00 0.00 C ATOM 628 SG CYS A 42 -7.813 9.337 1.856 1.00 0.00 S ATOM 0 H CYS A 42 -11.207 11.502 2.820 1.00 0.00 H new ATOM 0 HA CYS A 42 -8.182 11.700 3.003 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -10.131 9.953 1.612 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -9.121 10.805 0.461 1.00 0.00 H new ATOM 633 N VAL A 43 -8.218 13.834 1.823 1.00 0.00 N ATOM 634 CA VAL A 43 -8.235 15.134 1.091 1.00 0.00 C ATOM 635 C VAL A 43 -6.908 15.341 0.359 1.00 0.00 C ATOM 636 O VAL A 43 -5.901 14.768 0.726 1.00 0.00 O ATOM 637 CB VAL A 43 -8.416 16.200 2.174 1.00 0.00 C ATOM 638 CG1 VAL A 43 -9.450 15.725 3.195 1.00 0.00 C ATOM 639 CG2 VAL A 43 -7.078 16.446 2.881 1.00 0.00 C ATOM 0 H VAL A 43 -7.412 13.688 2.431 1.00 0.00 H new ATOM 0 HA VAL A 43 -9.026 15.175 0.342 1.00 0.00 H new ATOM 0 HB VAL A 43 -8.760 17.126 1.713 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -9.577 16.486 3.965 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -10.403 15.553 2.695 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -9.108 14.797 3.654 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -7.208 17.205 3.652 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -6.733 15.519 3.339 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -6.341 16.789 2.155 1.00 0.00 H new ATOM 649 N PRO A 44 -6.949 16.166 -0.651 1.00 0.00 N ATOM 650 CA PRO A 44 -5.725 16.458 -1.432 1.00 0.00 C ATOM 651 C PRO A 44 -4.639 17.000 -0.501 1.00 0.00 C ATOM 652 O PRO A 44 -4.907 17.792 0.382 1.00 0.00 O ATOM 653 CB PRO A 44 -6.166 17.524 -2.435 1.00 0.00 C ATOM 654 CG PRO A 44 -7.662 17.449 -2.471 1.00 0.00 C ATOM 655 CD PRO A 44 -8.117 16.891 -1.151 1.00 0.00 C ATOM 0 HA PRO A 44 -5.309 15.580 -1.925 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.830 18.514 -2.127 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.740 17.335 -3.420 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -8.092 18.437 -2.639 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -7.995 16.813 -3.291 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -8.418 17.683 -0.466 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -8.975 16.230 -1.272 1.00 0.00 H new ATOM 663 N ALA A 45 -3.420 16.578 -0.680 1.00 0.00 N ATOM 664 CA ALA A 45 -2.330 17.073 0.208 1.00 0.00 C ATOM 665 C ALA A 45 -1.227 17.738 -0.619 1.00 0.00 C ATOM 666 O ALA A 45 -1.477 18.311 -1.662 1.00 0.00 O ATOM 667 CB ALA A 45 -1.796 15.824 0.909 1.00 0.00 C ATOM 0 H ALA A 45 -3.131 15.915 -1.399 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.684 17.821 0.917 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.987 16.103 1.584 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.598 15.356 1.479 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.421 15.121 0.165 1.00 0.00 H new ATOM 673 N SER A 46 -0.009 17.666 -0.159 1.00 0.00 N ATOM 674 CA SER A 46 1.117 18.292 -0.910 1.00 0.00 C ATOM 675 C SER A 46 2.390 18.258 -0.063 1.00 0.00 C ATOM 676 O SER A 46 3.487 18.138 -0.572 1.00 0.00 O ATOM 677 CB SER A 46 0.674 19.734 -1.158 1.00 0.00 C ATOM 678 OG SER A 46 0.418 19.915 -2.543 1.00 0.00 O ATOM 0 H SER A 46 0.257 17.199 0.708 1.00 0.00 H new ATOM 0 HA SER A 46 1.338 17.771 -1.841 1.00 0.00 H new ATOM 0 HB2 SER A 46 -0.222 19.956 -0.579 1.00 0.00 H new ATOM 0 HB3 SER A 46 1.448 20.426 -0.826 1.00 0.00 H new ATOM 0 HG SER A 46 -0.378 19.404 -2.798 1.00 0.00 H new ATOM 684 N ASN A 47 2.249 18.356 1.231 1.00 0.00 N ATOM 685 CA ASN A 47 3.445 18.325 2.120 1.00 0.00 C ATOM 686 C ASN A 47 3.811 16.876 2.454 1.00 0.00 C ATOM 687 O ASN A 47 4.667 16.613 3.276 1.00 0.00 O ATOM 688 CB ASN A 47 3.020 19.077 3.383 1.00 0.00 C ATOM 689 CG ASN A 47 2.459 20.445 2.995 1.00 0.00 C ATOM 690 OD1 ASN A 47 2.838 20.999 1.876 1.00 0.00 O flip ATOM 691 ND2 ASN A 47 1.667 21.016 3.717 1.00 0.00 N flip ATOM 0 H ASN A 47 1.355 18.456 1.712 1.00 0.00 H new ATOM 0 HA ASN A 47 4.321 18.777 1.654 1.00 0.00 H new ATOM 0 HB2 ASN A 47 2.268 18.504 3.925 1.00 0.00 H new ATOM 0 HB3 ASN A 47 3.872 19.198 4.052 1.00 0.00 H new ATOM 0 HD21 ASN A 47 1.371 20.583 4.592 1.00 0.00 H new ATOM 0 HD22 ASN A 47 1.298 21.928 3.449 1.00 0.00 H new ATOM 698 N VAL A 48 3.165 15.933 1.825 1.00 0.00 N ATOM 699 CA VAL A 48 3.467 14.502 2.105 1.00 0.00 C ATOM 700 C VAL A 48 4.957 14.221 1.896 1.00 0.00 C ATOM 701 O VAL A 48 5.569 14.711 0.968 1.00 0.00 O ATOM 702 CB VAL A 48 2.628 13.717 1.098 1.00 0.00 C ATOM 703 CG1 VAL A 48 2.998 12.234 1.169 1.00 0.00 C ATOM 704 CG2 VAL A 48 1.143 13.886 1.431 1.00 0.00 C ATOM 0 H VAL A 48 2.439 16.093 1.127 1.00 0.00 H new ATOM 0 HA VAL A 48 3.235 14.226 3.134 1.00 0.00 H new ATOM 0 HB VAL A 48 2.823 14.093 0.093 1.00 0.00 H new ATOM 0 HG11 VAL A 48 2.399 11.675 0.450 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.055 12.111 0.934 1.00 0.00 H new ATOM 0 HG13 VAL A 48 2.804 11.858 2.174 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.543 13.326 0.713 1.00 0.00 H new ATOM 0 HG22 VAL A 48 0.950 13.510 2.436 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.877 14.942 1.381 1.00 0.00 H new ATOM 714 N THR A 49 5.539 13.436 2.757 1.00 0.00 N ATOM 715 CA THR A 49 6.989 13.113 2.624 1.00 0.00 C ATOM 716 C THR A 49 7.299 11.799 3.340 1.00 0.00 C ATOM 717 O THR A 49 6.647 11.439 4.300 1.00 0.00 O ATOM 718 CB THR A 49 7.717 14.275 3.301 1.00 0.00 C ATOM 719 OG1 THR A 49 7.085 14.573 4.538 1.00 0.00 O ATOM 720 CG2 THR A 49 7.674 15.505 2.395 1.00 0.00 C ATOM 0 H THR A 49 5.072 13.001 3.552 1.00 0.00 H new ATOM 0 HA THR A 49 7.294 12.992 1.584 1.00 0.00 H new ATOM 0 HB THR A 49 8.755 13.996 3.481 1.00 0.00 H new ATOM 0 HG1 THR A 49 7.552 15.316 4.973 1.00 0.00 H new ATOM 0 HG21 THR A 49 8.193 16.332 2.879 1.00 0.00 H new ATOM 0 HG22 THR A 49 8.161 15.276 1.447 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.637 15.786 2.211 1.00 0.00 H new ATOM 728 N CYS A 50 8.286 11.082 2.876 1.00 0.00 N ATOM 729 CA CYS A 50 8.640 9.784 3.529 1.00 0.00 C ATOM 730 C CYS A 50 8.445 9.874 5.046 1.00 0.00 C ATOM 731 O CYS A 50 8.155 8.891 5.699 1.00 0.00 O ATOM 732 CB CYS A 50 10.116 9.558 3.200 1.00 0.00 C ATOM 733 SG CYS A 50 10.686 8.048 4.023 1.00 0.00 S ATOM 0 H CYS A 50 8.863 11.336 2.074 1.00 0.00 H new ATOM 0 HA CYS A 50 8.010 8.968 3.175 1.00 0.00 H new ATOM 0 HB2 CYS A 50 10.251 9.472 2.122 1.00 0.00 H new ATOM 0 HB3 CYS A 50 10.709 10.412 3.529 1.00 0.00 H new ATOM 738 N LYS A 51 8.602 11.043 5.609 1.00 0.00 N ATOM 739 CA LYS A 51 8.428 11.200 7.084 1.00 0.00 C ATOM 740 C LYS A 51 7.343 10.249 7.600 1.00 0.00 C ATOM 741 O LYS A 51 7.586 9.424 8.458 1.00 0.00 O ATOM 742 CB LYS A 51 8.000 12.656 7.278 1.00 0.00 C ATOM 743 CG LYS A 51 9.192 13.579 7.021 1.00 0.00 C ATOM 744 CD LYS A 51 10.395 13.103 7.837 1.00 0.00 C ATOM 745 CE LYS A 51 11.359 12.342 6.926 1.00 0.00 C ATOM 746 NZ LYS A 51 12.596 12.165 7.739 1.00 0.00 N ATOM 0 H LYS A 51 8.844 11.899 5.110 1.00 0.00 H new ATOM 0 HA LYS A 51 9.340 10.964 7.632 1.00 0.00 H new ATOM 0 HB2 LYS A 51 7.185 12.900 6.597 1.00 0.00 H new ATOM 0 HB3 LYS A 51 7.624 12.804 8.291 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.439 13.584 5.959 1.00 0.00 H new ATOM 0 HG3 LYS A 51 8.937 14.603 7.294 1.00 0.00 H new ATOM 0 HD2 LYS A 51 10.902 13.956 8.289 1.00 0.00 H new ATOM 0 HD3 LYS A 51 10.064 12.460 8.652 1.00 0.00 H new ATOM 0 HE2 LYS A 51 10.943 11.380 6.626 1.00 0.00 H new ATOM 0 HE3 LYS A 51 11.563 12.900 6.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 13.307 11.650 7.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 12.973 13.097 8.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 12.372 11.624 8.599 1.00 0.00 H new ATOM 760 N ASP A 52 6.150 10.357 7.083 1.00 0.00 N ATOM 761 CA ASP A 52 5.055 9.453 7.545 1.00 0.00 C ATOM 762 C ASP A 52 5.234 8.062 6.929 1.00 0.00 C ATOM 763 O ASP A 52 6.261 7.433 7.091 1.00 0.00 O ATOM 764 CB ASP A 52 3.767 10.110 7.044 1.00 0.00 C ATOM 765 CG ASP A 52 3.637 11.508 7.650 1.00 0.00 C ATOM 766 OD1 ASP A 52 4.631 12.216 7.675 1.00 0.00 O ATOM 767 OD2 ASP A 52 2.546 11.847 8.079 1.00 0.00 O ATOM 0 H ASP A 52 5.885 11.029 6.363 1.00 0.00 H new ATOM 0 HA ASP A 52 5.046 9.321 8.627 1.00 0.00 H new ATOM 0 HB2 ASP A 52 3.778 10.174 5.956 1.00 0.00 H new ATOM 0 HB3 ASP A 52 2.905 9.502 7.319 1.00 0.00 H new ATOM 772 N ASN A 53 4.254 7.580 6.213 1.00 0.00 N ATOM 773 CA ASN A 53 4.388 6.245 5.585 1.00 0.00 C ATOM 774 C ASN A 53 4.961 6.411 4.182 1.00 0.00 C ATOM 775 O ASN A 53 4.319 6.933 3.296 1.00 0.00 O ATOM 776 CB ASN A 53 2.966 5.685 5.524 1.00 0.00 C ATOM 777 CG ASN A 53 2.410 5.549 6.943 1.00 0.00 C ATOM 778 OD1 ASN A 53 2.017 6.525 7.551 1.00 0.00 O ATOM 779 ND2 ASN A 53 2.361 4.370 7.501 1.00 0.00 N ATOM 0 H ASN A 53 3.369 8.057 6.039 1.00 0.00 H new ATOM 0 HA ASN A 53 5.052 5.581 6.138 1.00 0.00 H new ATOM 0 HB2 ASN A 53 2.329 6.344 4.934 1.00 0.00 H new ATOM 0 HB3 ASN A 53 2.967 4.715 5.028 1.00 0.00 H new ATOM 0 HD21 ASN A 53 1.993 4.268 8.447 1.00 0.00 H new ATOM 0 HD22 ASN A 53 2.691 3.550 6.991 1.00 0.00 H new ATOM 786 N ASN A 54 6.168 5.970 3.997 1.00 0.00 N ATOM 787 CA ASN A 54 6.851 6.083 2.667 1.00 0.00 C ATOM 788 C ASN A 54 5.959 6.768 1.624 1.00 0.00 C ATOM 789 O ASN A 54 5.504 6.159 0.680 1.00 0.00 O ATOM 790 CB ASN A 54 7.151 4.646 2.251 1.00 0.00 C ATOM 791 CG ASN A 54 7.924 4.660 0.933 1.00 0.00 C ATOM 792 OD1 ASN A 54 8.098 5.698 0.328 1.00 0.00 O ATOM 793 ND2 ASN A 54 8.396 3.541 0.455 1.00 0.00 N ATOM 0 H ASN A 54 6.729 5.525 4.723 1.00 0.00 H new ATOM 0 HA ASN A 54 7.751 6.694 2.737 1.00 0.00 H new ATOM 0 HB2 ASN A 54 7.734 4.144 3.024 1.00 0.00 H new ATOM 0 HB3 ASN A 54 6.223 4.086 2.137 1.00 0.00 H new ATOM 0 HD21 ASN A 54 8.910 3.539 -0.426 1.00 0.00 H new ATOM 0 HD22 ASN A 54 8.251 2.668 0.962 1.00 0.00 H new ATOM 800 N GLY A 55 5.716 8.039 1.790 1.00 0.00 N ATOM 801 CA GLY A 55 4.866 8.787 0.816 1.00 0.00 C ATOM 802 C GLY A 55 3.680 7.927 0.364 1.00 0.00 C ATOM 803 O GLY A 55 3.267 7.979 -0.776 1.00 0.00 O ATOM 0 H GLY A 55 6.072 8.598 2.565 1.00 0.00 H new ATOM 0 HA2 GLY A 55 4.502 9.707 1.274 1.00 0.00 H new ATOM 0 HA3 GLY A 55 5.463 9.076 -0.049 1.00 0.00 H new ATOM 807 N GLY A 56 3.125 7.140 1.245 1.00 0.00 N ATOM 808 CA GLY A 56 1.966 6.291 0.851 1.00 0.00 C ATOM 809 C GLY A 56 2.448 4.870 0.568 1.00 0.00 C ATOM 810 O GLY A 56 1.696 3.925 0.646 1.00 0.00 O ATOM 0 H GLY A 56 3.423 7.049 2.216 1.00 0.00 H new ATOM 0 HA2 GLY A 56 1.221 6.282 1.647 1.00 0.00 H new ATOM 0 HA3 GLY A 56 1.482 6.705 -0.034 1.00 0.00 H new ATOM 814 N CYS A 57 3.699 4.714 0.245 1.00 0.00 N ATOM 815 CA CYS A 57 4.232 3.353 -0.039 1.00 0.00 C ATOM 816 C CYS A 57 4.054 2.450 1.190 1.00 0.00 C ATOM 817 O CYS A 57 3.016 2.447 1.820 1.00 0.00 O ATOM 818 CB CYS A 57 5.710 3.580 -0.338 1.00 0.00 C ATOM 819 SG CYS A 57 6.232 2.502 -1.697 1.00 0.00 S ATOM 0 H CYS A 57 4.378 5.471 0.165 1.00 0.00 H new ATOM 0 HA CYS A 57 3.718 2.860 -0.864 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.881 4.623 -0.603 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.306 3.375 0.551 1.00 0.00 H new ATOM 824 N ALA A 58 5.057 1.687 1.539 1.00 0.00 N ATOM 825 CA ALA A 58 4.932 0.793 2.727 1.00 0.00 C ATOM 826 C ALA A 58 6.319 0.410 3.253 1.00 0.00 C ATOM 827 O ALA A 58 7.324 0.732 2.648 1.00 0.00 O ATOM 828 CB ALA A 58 4.190 -0.443 2.216 1.00 0.00 C ATOM 0 H ALA A 58 5.954 1.645 1.055 1.00 0.00 H new ATOM 0 HA ALA A 58 4.404 1.273 3.551 1.00 0.00 H new ATOM 0 HB1 ALA A 58 4.058 -1.152 3.033 1.00 0.00 H new ATOM 0 HB2 ALA A 58 3.214 -0.148 1.830 1.00 0.00 H new ATOM 0 HB3 ALA A 58 4.768 -0.911 1.420 1.00 0.00 H new ATOM 834 N PRO A 59 6.325 -0.266 4.370 1.00 0.00 N ATOM 835 CA PRO A 59 7.600 -0.698 4.996 1.00 0.00 C ATOM 836 C PRO A 59 8.408 -1.573 4.032 1.00 0.00 C ATOM 837 O PRO A 59 9.613 -1.451 3.932 1.00 0.00 O ATOM 838 CB PRO A 59 7.160 -1.507 6.217 1.00 0.00 C ATOM 839 CG PRO A 59 5.730 -1.132 6.459 1.00 0.00 C ATOM 840 CD PRO A 59 5.154 -0.683 5.144 1.00 0.00 C ATOM 0 HA PRO A 59 8.243 0.142 5.258 1.00 0.00 H new ATOM 0 HB2 PRO A 59 7.258 -2.577 6.034 1.00 0.00 H new ATOM 0 HB3 PRO A 59 7.778 -1.274 7.084 1.00 0.00 H new ATOM 0 HG2 PRO A 59 5.172 -1.981 6.852 1.00 0.00 H new ATOM 0 HG3 PRO A 59 5.662 -0.335 7.200 1.00 0.00 H new ATOM 0 HD2 PRO A 59 4.614 -1.490 4.648 1.00 0.00 H new ATOM 0 HD3 PRO A 59 4.449 0.138 5.276 1.00 0.00 H new ATOM 848 N GLU A 60 7.756 -2.453 3.324 1.00 0.00 N ATOM 849 CA GLU A 60 8.491 -3.334 2.369 1.00 0.00 C ATOM 850 C GLU A 60 8.949 -2.531 1.150 1.00 0.00 C ATOM 851 O GLU A 60 9.590 -3.049 0.257 1.00 0.00 O ATOM 852 CB GLU A 60 7.477 -4.403 1.958 1.00 0.00 C ATOM 853 CG GLU A 60 6.945 -5.107 3.207 1.00 0.00 C ATOM 854 CD GLU A 60 6.160 -6.354 2.797 1.00 0.00 C ATOM 855 OE1 GLU A 60 6.565 -6.996 1.842 1.00 0.00 O ATOM 856 OE2 GLU A 60 5.167 -6.645 3.442 1.00 0.00 O ATOM 0 H GLU A 60 6.748 -2.601 3.364 1.00 0.00 H new ATOM 0 HA GLU A 60 9.386 -3.769 2.814 1.00 0.00 H new ATOM 0 HB2 GLU A 60 6.655 -3.947 1.406 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.945 -5.127 1.291 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.772 -5.384 3.861 1.00 0.00 H new ATOM 0 HG3 GLU A 60 6.304 -4.431 3.773 1.00 0.00 H new ATOM 863 N ALA A 61 8.623 -1.269 1.104 1.00 0.00 N ATOM 864 CA ALA A 61 9.037 -0.430 -0.057 1.00 0.00 C ATOM 865 C ALA A 61 9.984 0.681 0.405 1.00 0.00 C ATOM 866 O ALA A 61 9.927 1.128 1.533 1.00 0.00 O ATOM 867 CB ALA A 61 7.735 0.168 -0.595 1.00 0.00 C ATOM 0 H ALA A 61 8.087 -0.781 1.821 1.00 0.00 H new ATOM 0 HA ALA A 61 9.567 -1.006 -0.815 1.00 0.00 H new ATOM 0 HB1 ALA A 61 7.954 0.802 -1.455 1.00 0.00 H new ATOM 0 HB2 ALA A 61 7.063 -0.635 -0.898 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.259 0.764 0.184 1.00 0.00 H new ATOM 873 N GLU A 62 10.852 1.130 -0.459 1.00 0.00 N ATOM 874 CA GLU A 62 11.798 2.214 -0.065 1.00 0.00 C ATOM 875 C GLU A 62 11.175 3.574 -0.389 1.00 0.00 C ATOM 876 O GLU A 62 10.492 3.733 -1.381 1.00 0.00 O ATOM 877 CB GLU A 62 13.050 1.977 -0.911 1.00 0.00 C ATOM 878 CG GLU A 62 14.228 2.745 -0.309 1.00 0.00 C ATOM 879 CD GLU A 62 14.947 1.857 0.710 1.00 0.00 C ATOM 880 OE1 GLU A 62 14.363 1.585 1.745 1.00 0.00 O ATOM 881 OE2 GLU A 62 16.070 1.466 0.436 1.00 0.00 O ATOM 0 H GLU A 62 10.948 0.795 -1.418 1.00 0.00 H new ATOM 0 HA GLU A 62 12.029 2.207 1.000 1.00 0.00 H new ATOM 0 HB2 GLU A 62 13.279 0.912 -0.950 1.00 0.00 H new ATOM 0 HB3 GLU A 62 12.876 2.303 -1.936 1.00 0.00 H new ATOM 0 HG2 GLU A 62 14.919 3.048 -1.096 1.00 0.00 H new ATOM 0 HG3 GLU A 62 13.874 3.657 0.172 1.00 0.00 H new ATOM 888 N CYS A 63 11.389 4.553 0.447 1.00 0.00 N ATOM 889 CA CYS A 63 10.788 5.887 0.190 1.00 0.00 C ATOM 890 C CYS A 63 11.836 6.861 -0.351 1.00 0.00 C ATOM 891 O CYS A 63 12.869 7.084 0.246 1.00 0.00 O ATOM 892 CB CYS A 63 10.253 6.352 1.550 1.00 0.00 C ATOM 893 SG CYS A 63 11.608 6.996 2.566 1.00 0.00 S ATOM 0 H CYS A 63 11.953 4.485 1.294 1.00 0.00 H new ATOM 0 HA CYS A 63 10.000 5.842 -0.561 1.00 0.00 H new ATOM 0 HB2 CYS A 63 9.497 7.124 1.407 1.00 0.00 H new ATOM 0 HB3 CYS A 63 9.768 5.521 2.062 1.00 0.00 H new ATOM 898 N LYS A 64 11.562 7.447 -1.478 1.00 0.00 N ATOM 899 CA LYS A 64 12.520 8.421 -2.068 1.00 0.00 C ATOM 900 C LYS A 64 12.038 9.843 -1.776 1.00 0.00 C ATOM 901 O LYS A 64 10.897 10.181 -2.015 1.00 0.00 O ATOM 902 CB LYS A 64 12.499 8.142 -3.572 1.00 0.00 C ATOM 903 CG LYS A 64 13.779 7.407 -3.971 1.00 0.00 C ATOM 904 CD LYS A 64 13.922 7.423 -5.495 1.00 0.00 C ATOM 905 CE LYS A 64 15.340 7.857 -5.869 1.00 0.00 C ATOM 906 NZ LYS A 64 15.182 8.643 -7.125 1.00 0.00 N ATOM 0 H LYS A 64 10.712 7.294 -2.020 1.00 0.00 H new ATOM 0 HA LYS A 64 13.526 8.325 -1.659 1.00 0.00 H new ATOM 0 HB2 LYS A 64 11.627 7.541 -3.829 1.00 0.00 H new ATOM 0 HB3 LYS A 64 12.416 9.077 -4.125 1.00 0.00 H new ATOM 0 HG2 LYS A 64 14.644 7.883 -3.509 1.00 0.00 H new ATOM 0 HG3 LYS A 64 13.749 6.379 -3.608 1.00 0.00 H new ATOM 0 HD2 LYS A 64 13.714 6.433 -5.901 1.00 0.00 H new ATOM 0 HD3 LYS A 64 13.194 8.106 -5.932 1.00 0.00 H new ATOM 0 HE2 LYS A 64 15.790 8.460 -5.080 1.00 0.00 H new ATOM 0 HE3 LYS A 64 15.990 6.995 -6.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 16.114 8.976 -7.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 14.758 8.042 -7.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 14.564 9.461 -6.948 1.00 0.00 H new ATOM 920 N MET A 65 12.887 10.675 -1.248 1.00 0.00 N ATOM 921 CA MET A 65 12.458 12.067 -0.931 1.00 0.00 C ATOM 922 C MET A 65 13.035 13.056 -1.943 1.00 0.00 C ATOM 923 O MET A 65 14.131 12.889 -2.438 1.00 0.00 O ATOM 924 CB MET A 65 13.017 12.344 0.465 1.00 0.00 C ATOM 925 CG MET A 65 11.862 12.541 1.448 1.00 0.00 C ATOM 926 SD MET A 65 11.493 14.306 1.599 1.00 0.00 S ATOM 927 CE MET A 65 10.231 14.387 0.307 1.00 0.00 C ATOM 0 H MET A 65 13.857 10.455 -1.022 1.00 0.00 H new ATOM 0 HA MET A 65 11.374 12.178 -0.971 1.00 0.00 H new ATOM 0 HB2 MET A 65 13.646 11.514 0.788 1.00 0.00 H new ATOM 0 HB3 MET A 65 13.648 13.233 0.446 1.00 0.00 H new ATOM 0 HG2 MET A 65 10.980 12.002 1.102 1.00 0.00 H new ATOM 0 HG3 MET A 65 12.125 12.129 2.422 1.00 0.00 H new ATOM 0 HE1 MET A 65 10.591 15.005 -0.515 1.00 0.00 H new ATOM 0 HE2 MET A 65 10.020 13.382 -0.059 1.00 0.00 H new ATOM 0 HE3 MET A 65 9.319 14.823 0.716 1.00 0.00 H new ATOM 937 N THR A 66 12.308 14.099 -2.243 1.00 0.00 N ATOM 938 CA THR A 66 12.820 15.111 -3.207 1.00 0.00 C ATOM 939 C THR A 66 13.919 15.919 -2.521 1.00 0.00 C ATOM 940 O THR A 66 14.263 15.659 -1.385 1.00 0.00 O ATOM 941 CB THR A 66 11.612 15.995 -3.537 1.00 0.00 C ATOM 942 OG1 THR A 66 10.536 15.179 -3.971 1.00 0.00 O ATOM 943 CG2 THR A 66 11.978 16.981 -4.648 1.00 0.00 C ATOM 0 H THR A 66 11.382 14.292 -1.861 1.00 0.00 H new ATOM 0 HA THR A 66 13.243 14.674 -4.112 1.00 0.00 H new ATOM 0 HB THR A 66 11.319 16.549 -2.645 1.00 0.00 H new ATOM 0 HG1 THR A 66 10.453 14.404 -3.377 1.00 0.00 H new ATOM 0 HG21 THR A 66 11.115 17.606 -4.878 1.00 0.00 H new ATOM 0 HG22 THR A 66 12.805 17.610 -4.318 1.00 0.00 H new ATOM 0 HG23 THR A 66 12.275 16.430 -5.540 1.00 0.00 H new ATOM 951 N ASP A 67 14.482 16.890 -3.179 1.00 0.00 N ATOM 952 CA ASP A 67 15.557 17.677 -2.518 1.00 0.00 C ATOM 953 C ASP A 67 15.058 18.157 -1.154 1.00 0.00 C ATOM 954 O ASP A 67 15.834 18.541 -0.300 1.00 0.00 O ATOM 955 CB ASP A 67 15.814 18.863 -3.448 1.00 0.00 C ATOM 956 CG ASP A 67 17.202 18.727 -4.077 1.00 0.00 C ATOM 957 OD1 ASP A 67 17.354 17.896 -4.956 1.00 0.00 O ATOM 958 OD2 ASP A 67 18.089 19.459 -3.669 1.00 0.00 O ATOM 0 H ASP A 67 14.250 17.171 -4.132 1.00 0.00 H new ATOM 0 HA ASP A 67 16.466 17.099 -2.352 1.00 0.00 H new ATOM 0 HB2 ASP A 67 15.052 18.900 -4.227 1.00 0.00 H new ATOM 0 HB3 ASP A 67 15.746 19.797 -2.891 1.00 0.00 H new ATOM 963 N SER A 68 13.766 18.119 -0.938 1.00 0.00 N ATOM 964 CA SER A 68 13.204 18.550 0.372 1.00 0.00 C ATOM 965 C SER A 68 11.718 18.878 0.222 1.00 0.00 C ATOM 966 O SER A 68 11.280 19.954 0.575 1.00 0.00 O ATOM 967 CB SER A 68 13.984 19.808 0.757 1.00 0.00 C ATOM 968 OG SER A 68 14.931 19.483 1.767 1.00 0.00 O ATOM 0 H SER A 68 13.075 17.805 -1.620 1.00 0.00 H new ATOM 0 HA SER A 68 13.292 17.771 1.129 1.00 0.00 H new ATOM 0 HB2 SER A 68 14.492 20.216 -0.117 1.00 0.00 H new ATOM 0 HB3 SER A 68 13.301 20.577 1.117 1.00 0.00 H new ATOM 0 HG SER A 68 15.754 19.153 1.350 1.00 0.00 H new ATOM 974 N ASN A 69 10.928 17.973 -0.301 1.00 0.00 N ATOM 975 CA ASN A 69 9.480 18.296 -0.451 1.00 0.00 C ATOM 976 C ASN A 69 8.628 17.076 -0.834 1.00 0.00 C ATOM 977 O ASN A 69 7.800 16.631 -0.068 1.00 0.00 O ATOM 978 CB ASN A 69 9.430 19.346 -1.562 1.00 0.00 C ATOM 979 CG ASN A 69 8.078 20.058 -1.531 1.00 0.00 C ATOM 980 OD1 ASN A 69 7.064 19.450 -1.250 1.00 0.00 O ATOM 981 ND2 ASN A 69 8.018 21.332 -1.810 1.00 0.00 N ATOM 0 H ASN A 69 11.215 17.048 -0.622 1.00 0.00 H new ATOM 0 HA ASN A 69 9.065 18.646 0.494 1.00 0.00 H new ATOM 0 HB2 ASN A 69 10.236 20.068 -1.431 1.00 0.00 H new ATOM 0 HB3 ASN A 69 9.581 18.872 -2.532 1.00 0.00 H new ATOM 0 HD21 ASN A 69 7.120 21.816 -1.792 1.00 0.00 H new ATOM 0 HD22 ASN A 69 8.869 21.843 -2.046 1.00 0.00 H new ATOM 988 N LYS A 70 8.781 16.568 -2.026 1.00 0.00 N ATOM 989 CA LYS A 70 7.923 15.418 -2.459 1.00 0.00 C ATOM 990 C LYS A 70 8.556 14.056 -2.141 1.00 0.00 C ATOM 991 O LYS A 70 9.722 13.821 -2.391 1.00 0.00 O ATOM 992 CB LYS A 70 7.783 15.592 -3.970 1.00 0.00 C ATOM 993 CG LYS A 70 6.310 15.466 -4.364 1.00 0.00 C ATOM 994 CD LYS A 70 6.130 14.257 -5.283 1.00 0.00 C ATOM 995 CE LYS A 70 6.555 12.986 -4.543 1.00 0.00 C ATOM 996 NZ LYS A 70 5.515 11.977 -4.886 1.00 0.00 N ATOM 0 H LYS A 70 9.456 16.893 -2.718 1.00 0.00 H new ATOM 0 HA LYS A 70 6.969 15.424 -1.932 1.00 0.00 H new ATOM 0 HB2 LYS A 70 8.169 16.566 -4.272 1.00 0.00 H new ATOM 0 HB3 LYS A 70 8.375 14.839 -4.490 1.00 0.00 H new ATOM 0 HG2 LYS A 70 5.692 15.354 -3.473 1.00 0.00 H new ATOM 0 HG3 LYS A 70 5.979 16.373 -4.870 1.00 0.00 H new ATOM 0 HD2 LYS A 70 5.089 14.177 -5.597 1.00 0.00 H new ATOM 0 HD3 LYS A 70 6.727 14.381 -6.187 1.00 0.00 H new ATOM 0 HE2 LYS A 70 7.545 12.657 -4.860 1.00 0.00 H new ATOM 0 HE3 LYS A 70 6.604 13.153 -3.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 5.755 11.067 -4.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 4.590 12.299 -4.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 5.473 11.859 -5.918 1.00 0.00 H new ATOM 1010 N ILE A 71 7.774 13.150 -1.612 1.00 0.00 N ATOM 1011 CA ILE A 71 8.291 11.791 -1.298 1.00 0.00 C ATOM 1012 C ILE A 71 7.847 10.800 -2.378 1.00 0.00 C ATOM 1013 O ILE A 71 6.695 10.763 -2.762 1.00 0.00 O ATOM 1014 CB ILE A 71 7.652 11.421 0.039 1.00 0.00 C ATOM 1015 CG1 ILE A 71 7.802 9.917 0.275 1.00 0.00 C ATOM 1016 CG2 ILE A 71 6.166 11.781 0.018 1.00 0.00 C ATOM 1017 CD1 ILE A 71 9.222 9.494 -0.076 1.00 0.00 C ATOM 0 H ILE A 71 6.791 13.298 -1.383 1.00 0.00 H new ATOM 0 HA ILE A 71 9.380 11.766 -1.256 1.00 0.00 H new ATOM 0 HB ILE A 71 8.148 11.971 0.839 1.00 0.00 H new ATOM 0 HG12 ILE A 71 7.585 9.677 1.316 1.00 0.00 H new ATOM 0 HG13 ILE A 71 7.085 9.368 -0.335 1.00 0.00 H new ATOM 0 HG21 ILE A 71 5.714 11.515 0.974 1.00 0.00 H new ATOM 0 HG22 ILE A 71 6.053 12.852 -0.152 1.00 0.00 H new ATOM 0 HG23 ILE A 71 5.670 11.233 -0.783 1.00 0.00 H new ATOM 0 HD11 ILE A 71 9.334 8.423 0.091 1.00 0.00 H new ATOM 0 HD12 ILE A 71 9.421 9.721 -1.123 1.00 0.00 H new ATOM 0 HD13 ILE A 71 9.929 10.035 0.553 1.00 0.00 H new ATOM 1029 N VAL A 72 8.745 9.992 -2.862 1.00 0.00 N ATOM 1030 CA VAL A 72 8.369 9.000 -3.908 1.00 0.00 C ATOM 1031 C VAL A 72 8.294 7.596 -3.298 1.00 0.00 C ATOM 1032 O VAL A 72 9.018 7.269 -2.379 1.00 0.00 O ATOM 1033 CB VAL A 72 9.486 9.075 -4.946 1.00 0.00 C ATOM 1034 CG1 VAL A 72 9.178 8.117 -6.098 1.00 0.00 C ATOM 1035 CG2 VAL A 72 9.586 10.504 -5.485 1.00 0.00 C ATOM 0 H VAL A 72 9.725 9.974 -2.579 1.00 0.00 H new ATOM 0 HA VAL A 72 7.393 9.210 -4.346 1.00 0.00 H new ATOM 0 HB VAL A 72 10.432 8.794 -4.482 1.00 0.00 H new ATOM 0 HG11 VAL A 72 9.976 8.171 -6.839 1.00 0.00 H new ATOM 0 HG12 VAL A 72 9.106 7.099 -5.715 1.00 0.00 H new ATOM 0 HG13 VAL A 72 8.232 8.398 -6.562 1.00 0.00 H new ATOM 0 HG21 VAL A 72 10.383 10.558 -6.226 1.00 0.00 H new ATOM 0 HG22 VAL A 72 8.640 10.785 -5.948 1.00 0.00 H new ATOM 0 HG23 VAL A 72 9.806 11.188 -4.665 1.00 0.00 H new ATOM 1045 N CYS A 73 7.425 6.766 -3.805 1.00 0.00 N ATOM 1046 CA CYS A 73 7.303 5.382 -3.261 1.00 0.00 C ATOM 1047 C CYS A 73 7.960 4.385 -4.223 1.00 0.00 C ATOM 1048 O CYS A 73 7.703 4.393 -5.410 1.00 0.00 O ATOM 1049 CB CYS A 73 5.792 5.127 -3.159 1.00 0.00 C ATOM 1050 SG CYS A 73 5.442 3.357 -3.349 1.00 0.00 S ATOM 0 H CYS A 73 6.792 6.986 -4.574 1.00 0.00 H new ATOM 0 HA CYS A 73 7.797 5.266 -2.296 1.00 0.00 H new ATOM 0 HB2 CYS A 73 5.421 5.477 -2.196 1.00 0.00 H new ATOM 0 HB3 CYS A 73 5.267 5.694 -3.928 1.00 0.00 H new ATOM 1055 N LYS A 74 8.802 3.528 -3.716 1.00 0.00 N ATOM 1056 CA LYS A 74 9.474 2.530 -4.598 1.00 0.00 C ATOM 1057 C LYS A 74 9.605 1.190 -3.872 1.00 0.00 C ATOM 1058 O LYS A 74 10.106 1.120 -2.767 1.00 0.00 O ATOM 1059 CB LYS A 74 10.854 3.121 -4.889 1.00 0.00 C ATOM 1060 CG LYS A 74 11.714 2.081 -5.613 1.00 0.00 C ATOM 1061 CD LYS A 74 11.464 2.174 -7.120 1.00 0.00 C ATOM 1062 CE LYS A 74 10.565 1.017 -7.562 1.00 0.00 C ATOM 1063 NZ LYS A 74 9.551 1.639 -8.457 1.00 0.00 N ATOM 0 H LYS A 74 9.055 3.475 -2.729 1.00 0.00 H new ATOM 0 HA LYS A 74 8.912 2.342 -5.513 1.00 0.00 H new ATOM 0 HB2 LYS A 74 10.756 4.017 -5.502 1.00 0.00 H new ATOM 0 HB3 LYS A 74 11.336 3.422 -3.959 1.00 0.00 H new ATOM 0 HG2 LYS A 74 12.769 2.251 -5.397 1.00 0.00 H new ATOM 0 HG3 LYS A 74 11.473 1.080 -5.254 1.00 0.00 H new ATOM 0 HD2 LYS A 74 10.994 3.127 -7.363 1.00 0.00 H new ATOM 0 HD3 LYS A 74 12.411 2.139 -7.659 1.00 0.00 H new ATOM 0 HE2 LYS A 74 11.137 0.250 -8.085 1.00 0.00 H new ATOM 0 HE3 LYS A 74 10.093 0.534 -6.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 8.897 0.908 -8.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 9.018 2.360 -7.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 10.029 2.085 -9.266 1.00 0.00 H new ATOM 1077 N CYS A 75 9.167 0.126 -4.482 1.00 0.00 N ATOM 1078 CA CYS A 75 9.274 -1.205 -3.821 1.00 0.00 C ATOM 1079 C CYS A 75 9.789 -2.249 -4.812 1.00 0.00 C ATOM 1080 O CYS A 75 9.257 -2.409 -5.893 1.00 0.00 O ATOM 1081 CB CYS A 75 7.855 -1.549 -3.374 1.00 0.00 C ATOM 1082 SG CYS A 75 7.862 -3.161 -2.554 1.00 0.00 S ATOM 0 H CYS A 75 8.740 0.119 -5.408 1.00 0.00 H new ATOM 0 HA CYS A 75 9.971 -1.189 -2.983 1.00 0.00 H new ATOM 0 HB2 CYS A 75 7.480 -0.784 -2.694 1.00 0.00 H new ATOM 0 HB3 CYS A 75 7.185 -1.568 -4.234 1.00 0.00 H new ATOM 1087 N THR A 76 10.820 -2.961 -4.452 1.00 0.00 N ATOM 1088 CA THR A 76 11.368 -3.997 -5.375 1.00 0.00 C ATOM 1089 C THR A 76 12.305 -4.939 -4.618 1.00 0.00 C ATOM 1090 O THR A 76 13.410 -5.209 -5.046 1.00 0.00 O ATOM 1091 CB THR A 76 12.138 -3.212 -6.437 1.00 0.00 C ATOM 1092 OG1 THR A 76 12.975 -4.100 -7.165 1.00 0.00 O ATOM 1093 CG2 THR A 76 12.994 -2.139 -5.762 1.00 0.00 C ATOM 0 H THR A 76 11.307 -2.872 -3.560 1.00 0.00 H new ATOM 0 HA THR A 76 10.585 -4.616 -5.813 1.00 0.00 H new ATOM 0 HB THR A 76 11.434 -2.735 -7.118 1.00 0.00 H new ATOM 0 HG1 THR A 76 13.640 -4.491 -6.561 1.00 0.00 H new ATOM 0 HG21 THR A 76 13.542 -1.580 -6.521 1.00 0.00 H new ATOM 0 HG22 THR A 76 12.351 -1.458 -5.204 1.00 0.00 H new ATOM 0 HG23 THR A 76 13.700 -2.613 -5.080 1.00 0.00 H new ATOM 1101 N LYS A 77 11.875 -5.444 -3.494 1.00 0.00 N ATOM 1102 CA LYS A 77 12.744 -6.369 -2.712 1.00 0.00 C ATOM 1103 C LYS A 77 12.681 -7.780 -3.305 1.00 0.00 C ATOM 1104 O LYS A 77 12.428 -8.744 -2.613 1.00 0.00 O ATOM 1105 CB LYS A 77 12.164 -6.357 -1.297 1.00 0.00 C ATOM 1106 CG LYS A 77 13.248 -6.760 -0.297 1.00 0.00 C ATOM 1107 CD LYS A 77 12.600 -7.145 1.035 1.00 0.00 C ATOM 1108 CE LYS A 77 12.693 -5.968 2.008 1.00 0.00 C ATOM 1109 NZ LYS A 77 12.127 -6.483 3.286 1.00 0.00 N ATOM 0 H LYS A 77 10.960 -5.256 -3.084 1.00 0.00 H new ATOM 0 HA LYS A 77 13.790 -6.064 -2.726 1.00 0.00 H new ATOM 0 HB2 LYS A 77 11.784 -5.364 -1.057 1.00 0.00 H new ATOM 0 HB3 LYS A 77 11.321 -7.045 -1.232 1.00 0.00 H new ATOM 0 HG2 LYS A 77 13.824 -7.598 -0.688 1.00 0.00 H new ATOM 0 HG3 LYS A 77 13.945 -5.935 -0.149 1.00 0.00 H new ATOM 0 HD2 LYS A 77 11.557 -7.419 0.878 1.00 0.00 H new ATOM 0 HD3 LYS A 77 13.099 -8.018 1.455 1.00 0.00 H new ATOM 0 HE2 LYS A 77 13.725 -5.642 2.136 1.00 0.00 H new ATOM 0 HE3 LYS A 77 12.130 -5.109 1.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 12.156 -5.733 4.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 11.142 -6.780 3.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 12.688 -7.296 3.611 1.00 0.00 H new ATOM 1123 N GLU A 78 12.912 -7.904 -4.585 1.00 0.00 N ATOM 1124 CA GLU A 78 12.865 -9.252 -5.225 1.00 0.00 C ATOM 1125 C GLU A 78 11.430 -9.783 -5.239 1.00 0.00 C ATOM 1126 O GLU A 78 10.952 -10.333 -4.268 1.00 0.00 O ATOM 1127 CB GLU A 78 13.756 -10.137 -4.351 1.00 0.00 C ATOM 1128 CG GLU A 78 14.635 -11.016 -5.243 1.00 0.00 C ATOM 1129 CD GLU A 78 15.903 -11.408 -4.484 1.00 0.00 C ATOM 1130 OE1 GLU A 78 16.074 -10.934 -3.372 1.00 0.00 O ATOM 1131 OE2 GLU A 78 16.683 -12.172 -5.027 1.00 0.00 O ATOM 0 H GLU A 78 13.131 -7.132 -5.214 1.00 0.00 H new ATOM 0 HA GLU A 78 13.204 -9.228 -6.261 1.00 0.00 H new ATOM 0 HB2 GLU A 78 14.379 -9.519 -3.705 1.00 0.00 H new ATOM 0 HB3 GLU A 78 13.142 -10.760 -3.701 1.00 0.00 H new ATOM 0 HG2 GLU A 78 14.088 -11.909 -5.543 1.00 0.00 H new ATOM 0 HG3 GLU A 78 14.896 -10.480 -6.156 1.00 0.00 H new ATOM 1138 N GLY A 79 10.739 -9.622 -6.335 1.00 0.00 N ATOM 1139 CA GLY A 79 9.336 -10.117 -6.411 1.00 0.00 C ATOM 1140 C GLY A 79 8.413 -9.160 -5.657 1.00 0.00 C ATOM 1141 O GLY A 79 7.330 -9.522 -5.243 1.00 0.00 O ATOM 0 H GLY A 79 11.086 -9.169 -7.181 1.00 0.00 H new ATOM 0 HA2 GLY A 79 9.023 -10.195 -7.452 1.00 0.00 H new ATOM 0 HA3 GLY A 79 9.269 -11.117 -5.982 1.00 0.00 H new ATOM 1145 N SER A 80 8.835 -7.939 -5.471 1.00 0.00 N ATOM 1146 CA SER A 80 7.982 -6.956 -4.741 1.00 0.00 C ATOM 1147 C SER A 80 7.127 -6.159 -5.731 1.00 0.00 C ATOM 1148 O SER A 80 7.602 -5.704 -6.752 1.00 0.00 O ATOM 1149 CB SER A 80 8.965 -6.038 -4.020 1.00 0.00 C ATOM 1150 OG SER A 80 8.985 -6.366 -2.636 1.00 0.00 O ATOM 0 H SER A 80 9.733 -7.579 -5.793 1.00 0.00 H new ATOM 0 HA SER A 80 7.294 -7.440 -4.048 1.00 0.00 H new ATOM 0 HB2 SER A 80 9.962 -6.148 -4.446 1.00 0.00 H new ATOM 0 HB3 SER A 80 8.674 -4.996 -4.155 1.00 0.00 H new ATOM 0 HG SER A 80 8.682 -5.595 -2.113 1.00 0.00 H new ATOM 1156 N GLU A 81 5.869 -5.983 -5.433 1.00 0.00 N ATOM 1157 CA GLU A 81 4.983 -5.214 -6.354 1.00 0.00 C ATOM 1158 C GLU A 81 4.067 -4.284 -5.556 1.00 0.00 C ATOM 1159 O GLU A 81 3.043 -4.702 -5.053 1.00 0.00 O ATOM 1160 CB GLU A 81 4.160 -6.274 -7.090 1.00 0.00 C ATOM 1161 CG GLU A 81 3.662 -5.701 -8.417 1.00 0.00 C ATOM 1162 CD GLU A 81 4.569 -6.178 -9.553 1.00 0.00 C ATOM 1163 OE1 GLU A 81 4.729 -7.379 -9.693 1.00 0.00 O ATOM 1164 OE2 GLU A 81 5.091 -5.332 -10.262 1.00 0.00 O ATOM 0 H GLU A 81 5.416 -6.338 -4.591 1.00 0.00 H new ATOM 0 HA GLU A 81 5.550 -4.587 -7.042 1.00 0.00 H new ATOM 0 HB2 GLU A 81 4.767 -7.161 -7.270 1.00 0.00 H new ATOM 0 HB3 GLU A 81 3.315 -6.585 -6.476 1.00 0.00 H new ATOM 0 HG2 GLU A 81 2.635 -6.019 -8.600 1.00 0.00 H new ATOM 0 HG3 GLU A 81 3.656 -4.612 -8.375 1.00 0.00 H new ATOM 1171 N PRO A 82 4.471 -3.044 -5.467 1.00 0.00 N ATOM 1172 CA PRO A 82 3.680 -2.033 -4.720 1.00 0.00 C ATOM 1173 C PRO A 82 2.285 -1.894 -5.334 1.00 0.00 C ATOM 1174 O PRO A 82 2.087 -2.146 -6.506 1.00 0.00 O ATOM 1175 CB PRO A 82 4.480 -0.737 -4.879 1.00 0.00 C ATOM 1176 CG PRO A 82 5.458 -0.992 -5.985 1.00 0.00 C ATOM 1177 CD PRO A 82 5.685 -2.477 -6.053 1.00 0.00 C ATOM 0 HA PRO A 82 3.531 -2.299 -3.674 1.00 0.00 H new ATOM 0 HB2 PRO A 82 3.825 0.099 -5.122 1.00 0.00 H new ATOM 0 HB3 PRO A 82 4.995 -0.480 -3.953 1.00 0.00 H new ATOM 0 HG2 PRO A 82 5.070 -0.619 -6.933 1.00 0.00 H new ATOM 0 HG3 PRO A 82 6.395 -0.469 -5.796 1.00 0.00 H new ATOM 0 HD2 PRO A 82 5.828 -2.813 -7.080 1.00 0.00 H new ATOM 0 HD3 PRO A 82 6.574 -2.772 -5.495 1.00 0.00 H new ATOM 1185 N LEU A 83 1.314 -1.501 -4.554 1.00 0.00 N ATOM 1186 CA LEU A 83 -0.062 -1.358 -5.107 1.00 0.00 C ATOM 1187 C LEU A 83 -0.516 0.098 -5.072 1.00 0.00 C ATOM 1188 O LEU A 83 -0.584 0.720 -4.032 1.00 0.00 O ATOM 1189 CB LEU A 83 -0.938 -2.236 -4.212 1.00 0.00 C ATOM 1190 CG LEU A 83 -1.754 -3.193 -5.080 1.00 0.00 C ATOM 1191 CD1 LEU A 83 -0.815 -4.198 -5.753 1.00 0.00 C ATOM 1192 CD2 LEU A 83 -2.758 -3.945 -4.205 1.00 0.00 C ATOM 0 H LEU A 83 1.413 -1.274 -3.564 1.00 0.00 H new ATOM 0 HA LEU A 83 -0.119 -1.662 -6.152 1.00 0.00 H new ATOM 0 HB2 LEU A 83 -0.316 -2.799 -3.516 1.00 0.00 H new ATOM 0 HB3 LEU A 83 -1.603 -1.614 -3.613 1.00 0.00 H new ATOM 0 HG LEU A 83 -2.288 -2.625 -5.842 1.00 0.00 H new ATOM 0 HD11 LEU A 83 -1.396 -4.881 -6.372 1.00 0.00 H new ATOM 0 HD12 LEU A 83 -0.097 -3.664 -6.376 1.00 0.00 H new ATOM 0 HD13 LEU A 83 -0.282 -4.765 -4.990 1.00 0.00 H new ATOM 0 HD21 LEU A 83 -3.340 -4.628 -4.824 1.00 0.00 H new ATOM 0 HD22 LEU A 83 -2.223 -4.512 -3.443 1.00 0.00 H new ATOM 0 HD23 LEU A 83 -3.427 -3.232 -3.724 1.00 0.00 H new ATOM 1204 N PHE A 84 -0.825 0.635 -6.223 1.00 0.00 N ATOM 1205 CA PHE A 84 -1.277 2.053 -6.309 1.00 0.00 C ATOM 1206 C PHE A 84 -0.317 2.974 -5.560 1.00 0.00 C ATOM 1207 O PHE A 84 0.471 3.688 -6.147 1.00 0.00 O ATOM 1208 CB PHE A 84 -2.664 2.105 -5.655 1.00 0.00 C ATOM 1209 CG PHE A 84 -3.238 0.716 -5.493 1.00 0.00 C ATOM 1210 CD1 PHE A 84 -3.741 0.034 -6.606 1.00 0.00 C ATOM 1211 CD2 PHE A 84 -3.281 0.118 -4.226 1.00 0.00 C ATOM 1212 CE1 PHE A 84 -4.289 -1.246 -6.455 1.00 0.00 C ATOM 1213 CE2 PHE A 84 -3.826 -1.162 -4.076 1.00 0.00 C ATOM 1214 CZ PHE A 84 -4.332 -1.843 -5.189 1.00 0.00 C ATOM 0 H PHE A 84 -0.783 0.145 -7.117 1.00 0.00 H new ATOM 0 HA PHE A 84 -1.307 2.387 -7.346 1.00 0.00 H new ATOM 0 HB2 PHE A 84 -2.593 2.589 -4.681 1.00 0.00 H new ATOM 0 HB3 PHE A 84 -3.335 2.711 -6.264 1.00 0.00 H new ATOM 0 HD1 PHE A 84 -3.707 0.495 -7.582 1.00 0.00 H new ATOM 0 HD2 PHE A 84 -2.894 0.645 -3.366 1.00 0.00 H new ATOM 0 HE1 PHE A 84 -4.678 -1.772 -7.314 1.00 0.00 H new ATOM 0 HE2 PHE A 84 -3.856 -1.625 -3.101 1.00 0.00 H new ATOM 0 HZ PHE A 84 -4.756 -2.829 -5.071 1.00 0.00 H new ATOM 1224 N GLU A 85 -0.393 2.965 -4.265 1.00 0.00 N ATOM 1225 CA GLU A 85 0.498 3.846 -3.450 1.00 0.00 C ATOM 1226 C GLU A 85 1.770 3.104 -3.033 1.00 0.00 C ATOM 1227 O GLU A 85 2.794 3.706 -2.776 1.00 0.00 O ATOM 1228 CB GLU A 85 -0.327 4.243 -2.222 1.00 0.00 C ATOM 1229 CG GLU A 85 -1.107 3.035 -1.701 1.00 0.00 C ATOM 1230 CD GLU A 85 -2.548 3.101 -2.207 1.00 0.00 C ATOM 1231 OE1 GLU A 85 -2.806 3.885 -3.106 1.00 0.00 O ATOM 1232 OE2 GLU A 85 -3.371 2.367 -1.684 1.00 0.00 O ATOM 0 H GLU A 85 -1.036 2.384 -3.726 1.00 0.00 H new ATOM 0 HA GLU A 85 0.823 4.719 -4.016 1.00 0.00 H new ATOM 0 HB2 GLU A 85 0.330 4.626 -1.441 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -1.016 5.047 -2.481 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -0.635 2.112 -2.036 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -1.093 3.022 -0.611 1.00 0.00 H new ATOM 1239 N GLY A 86 1.715 1.804 -2.955 1.00 0.00 N ATOM 1240 CA GLY A 86 2.917 1.032 -2.544 1.00 0.00 C ATOM 1241 C GLY A 86 2.670 0.398 -1.175 1.00 0.00 C ATOM 1242 O GLY A 86 3.363 -0.515 -0.772 1.00 0.00 O ATOM 0 H GLY A 86 0.888 1.243 -3.159 1.00 0.00 H new ATOM 0 HA2 GLY A 86 3.136 0.259 -3.281 1.00 0.00 H new ATOM 0 HA3 GLY A 86 3.787 1.687 -2.502 1.00 0.00 H new ATOM 1246 N VAL A 87 1.684 0.867 -0.456 1.00 0.00 N ATOM 1247 CA VAL A 87 1.401 0.275 0.886 1.00 0.00 C ATOM 1248 C VAL A 87 1.449 -1.245 0.790 1.00 0.00 C ATOM 1249 O VAL A 87 2.224 -1.901 1.461 1.00 0.00 O ATOM 1250 CB VAL A 87 -0.010 0.740 1.249 1.00 0.00 C ATOM 1251 CG1 VAL A 87 -0.373 0.218 2.640 1.00 0.00 C ATOM 1252 CG2 VAL A 87 -0.065 2.268 1.252 1.00 0.00 C ATOM 0 H VAL A 87 1.066 1.629 -0.737 1.00 0.00 H new ATOM 0 HA VAL A 87 2.129 0.583 1.637 1.00 0.00 H new ATOM 0 HB VAL A 87 -0.717 0.354 0.515 1.00 0.00 H new ATOM 0 HG11 VAL A 87 -1.378 0.548 2.902 1.00 0.00 H new ATOM 0 HG12 VAL A 87 -0.337 -0.871 2.641 1.00 0.00 H new ATOM 0 HG13 VAL A 87 0.337 0.605 3.371 1.00 0.00 H new ATOM 0 HG21 VAL A 87 -1.072 2.595 1.511 1.00 0.00 H new ATOM 0 HG22 VAL A 87 0.643 2.656 1.985 1.00 0.00 H new ATOM 0 HG23 VAL A 87 0.195 2.643 0.262 1.00 0.00 H new ATOM 1262 N PHE A 88 0.636 -1.811 -0.053 1.00 0.00 N ATOM 1263 CA PHE A 88 0.636 -3.290 -0.213 1.00 0.00 C ATOM 1264 C PHE A 88 1.536 -3.662 -1.389 1.00 0.00 C ATOM 1265 O PHE A 88 1.146 -3.567 -2.532 1.00 0.00 O ATOM 1266 CB PHE A 88 -0.817 -3.672 -0.511 1.00 0.00 C ATOM 1267 CG PHE A 88 -1.746 -2.587 -0.020 1.00 0.00 C ATOM 1268 CD1 PHE A 88 -1.751 -2.223 1.333 1.00 0.00 C ATOM 1269 CD2 PHE A 88 -2.604 -1.948 -0.921 1.00 0.00 C ATOM 1270 CE1 PHE A 88 -2.617 -1.218 1.781 1.00 0.00 C ATOM 1271 CE2 PHE A 88 -3.469 -0.944 -0.472 1.00 0.00 C ATOM 1272 CZ PHE A 88 -3.475 -0.578 0.879 1.00 0.00 C ATOM 0 H PHE A 88 -0.032 -1.312 -0.641 1.00 0.00 H new ATOM 0 HA PHE A 88 1.007 -3.807 0.672 1.00 0.00 H new ATOM 0 HB2 PHE A 88 -0.951 -3.820 -1.583 1.00 0.00 H new ATOM 0 HB3 PHE A 88 -1.060 -4.618 -0.026 1.00 0.00 H new ATOM 0 HD1 PHE A 88 -1.088 -2.716 2.029 1.00 0.00 H new ATOM 0 HD2 PHE A 88 -2.599 -2.230 -1.964 1.00 0.00 H new ATOM 0 HE1 PHE A 88 -2.623 -0.936 2.824 1.00 0.00 H new ATOM 0 HE2 PHE A 88 -4.132 -0.451 -1.168 1.00 0.00 H new ATOM 0 HZ PHE A 88 -4.141 0.198 1.225 1.00 0.00 H new ATOM 1282 N CYS A 89 2.742 -4.069 -1.123 1.00 0.00 N ATOM 1283 CA CYS A 89 3.652 -4.421 -2.245 1.00 0.00 C ATOM 1284 C CYS A 89 3.861 -5.934 -2.308 1.00 0.00 C ATOM 1285 O CYS A 89 4.506 -6.520 -1.462 1.00 0.00 O ATOM 1286 CB CYS A 89 4.961 -3.704 -1.924 1.00 0.00 C ATOM 1287 SG CYS A 89 6.178 -4.061 -3.212 1.00 0.00 S ATOM 0 H CYS A 89 3.135 -4.173 -0.188 1.00 0.00 H new ATOM 0 HA CYS A 89 3.251 -4.124 -3.214 1.00 0.00 H new ATOM 0 HB2 CYS A 89 4.792 -2.629 -1.857 1.00 0.00 H new ATOM 0 HB3 CYS A 89 5.337 -4.029 -0.954 1.00 0.00 H new ATOM 1292 N SER A 90 3.316 -6.567 -3.309 1.00 0.00 N ATOM 1293 CA SER A 90 3.478 -8.044 -3.436 1.00 0.00 C ATOM 1294 C SER A 90 3.266 -8.478 -4.889 1.00 0.00 C ATOM 1295 O SER A 90 4.231 -8.469 -5.636 1.00 0.00 O ATOM 1296 CB SER A 90 2.396 -8.640 -2.537 1.00 0.00 C ATOM 1297 OG SER A 90 1.117 -8.286 -3.043 1.00 0.00 O ATOM 1298 OXT SER A 90 2.143 -8.810 -5.230 1.00 0.00 O ATOM 0 H SER A 90 2.765 -6.126 -4.045 1.00 0.00 H new ATOM 0 HA SER A 90 4.476 -8.375 -3.148 1.00 0.00 H new ATOM 0 HB2 SER A 90 2.497 -9.725 -2.498 1.00 0.00 H new ATOM 0 HB3 SER A 90 2.511 -8.272 -1.517 1.00 0.00 H new ATOM 0 HG SER A 90 1.010 -8.651 -3.946 1.00 0.00 H new