USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 325 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 34 ASN : amide:sc= -2.51! K(o=-5.2!,f=-0.24) USER MOD Set 1.2: A 37 GLN : amide:sc= -2.66! K(o=-5.2!,f=-0.24) USER MOD Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 HIS : no HD1:sc= 0.271 K(o=0.27,f=-1.6!) USER MOD Single : A 11 SER OG : rot -23:sc= 0.249 USER MOD Single : A 13 ASN : amide:sc= -4.29! C(o=-4.3!,f=-2.9!) USER MOD Single : A 18 HIS : no HD1:sc=-0.00228 X(o=-0.0023,f=-0.0044) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot -18:sc= -1.49! USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 140:sc= -6.96! (180deg=-9.58!) USER MOD Single : A 42 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.265) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -0.540 24.473 -2.442 1.00 0.00 N ATOM 2 CA PHE A 1 -0.498 23.131 -1.803 1.00 0.00 C ATOM 3 C PHE A 1 -0.090 22.056 -2.804 1.00 0.00 C ATOM 4 O PHE A 1 -0.422 22.136 -3.987 1.00 0.00 O ATOM 5 CB PHE A 1 -1.883 22.823 -1.231 1.00 0.00 C ATOM 6 CG PHE A 1 -1.887 22.617 0.257 1.00 0.00 C ATOM 7 CD1 PHE A 1 -1.403 21.441 0.809 1.00 0.00 C ATOM 8 CD2 PHE A 1 -2.372 23.600 1.104 1.00 0.00 C ATOM 9 CE1 PHE A 1 -1.405 21.250 2.177 1.00 0.00 C ATOM 10 CE2 PHE A 1 -2.377 23.415 2.472 1.00 0.00 C ATOM 11 CZ PHE A 1 -1.892 22.238 3.010 1.00 0.00 C ATOM 0 H1 PHE A 1 -0.820 25.184 -1.737 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.401 24.709 -2.816 1.00 0.00 H new ATOM 0 H3 PHE A 1 -1.230 24.466 -3.220 1.00 0.00 H new ATOM 0 HA PHE A 1 0.246 23.135 -1.007 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -2.559 23.642 -1.478 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -2.276 21.928 -1.714 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -1.020 20.666 0.162 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -2.751 24.522 0.689 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -1.026 20.329 2.595 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -2.759 24.189 3.121 1.00 0.00 H new ATOM 0 HZ PHE A 1 -1.894 22.091 4.080 1.00 0.00 H new ATOM 23 N VAL A 2 0.632 21.049 -2.321 1.00 0.00 N ATOM 24 CA VAL A 2 1.086 19.957 -3.173 1.00 0.00 C ATOM 25 C VAL A 2 0.905 18.609 -2.485 1.00 0.00 C ATOM 26 O VAL A 2 1.048 18.497 -1.267 1.00 0.00 O ATOM 27 CB VAL A 2 2.568 20.127 -3.562 1.00 0.00 C ATOM 28 CG1 VAL A 2 3.445 20.173 -2.320 1.00 0.00 C ATOM 29 CG2 VAL A 2 3.007 19.007 -4.492 1.00 0.00 C ATOM 0 H VAL A 2 0.915 20.967 -1.344 1.00 0.00 H new ATOM 0 HA VAL A 2 0.475 19.986 -4.075 1.00 0.00 H new ATOM 0 HB VAL A 2 2.679 21.073 -4.092 1.00 0.00 H new ATOM 0 HG11 VAL A 2 4.487 20.293 -2.615 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.146 21.014 -1.694 1.00 0.00 H new ATOM 0 HG13 VAL A 2 3.331 19.245 -1.760 1.00 0.00 H new ATOM 0 HG21 VAL A 2 4.056 19.143 -4.756 1.00 0.00 H new ATOM 0 HG22 VAL A 2 2.881 18.047 -3.991 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.400 19.026 -5.397 1.00 0.00 H new ATOM 39 N GLN A 3 0.588 17.587 -3.273 1.00 0.00 N ATOM 40 CA GLN A 3 0.386 16.245 -2.742 1.00 0.00 C ATOM 41 C GLN A 3 1.713 15.502 -2.623 1.00 0.00 C ATOM 42 O GLN A 3 2.506 15.472 -3.564 1.00 0.00 O ATOM 43 CB GLN A 3 -0.572 15.458 -3.639 1.00 0.00 C ATOM 44 CG GLN A 3 -1.817 14.969 -2.919 1.00 0.00 C ATOM 45 CD GLN A 3 -3.037 14.942 -3.817 1.00 0.00 C ATOM 46 OE1 GLN A 3 -2.996 14.405 -4.923 1.00 0.00 O ATOM 47 NE2 GLN A 3 -4.134 15.525 -3.344 1.00 0.00 N ATOM 0 H GLN A 3 0.465 17.663 -4.283 1.00 0.00 H new ATOM 0 HA GLN A 3 -0.050 16.337 -1.747 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -0.871 16.087 -4.477 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -0.044 14.601 -4.056 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -1.636 13.968 -2.528 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -2.015 15.615 -2.063 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -4.123 15.959 -2.421 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.986 15.539 -3.904 1.00 0.00 H new ATOM 56 N HIS A 4 1.948 14.903 -1.460 1.00 0.00 N ATOM 57 CA HIS A 4 3.180 14.158 -1.221 1.00 0.00 C ATOM 58 C HIS A 4 2.952 12.661 -1.397 1.00 0.00 C ATOM 59 O HIS A 4 3.798 11.954 -1.945 1.00 0.00 O ATOM 60 CB HIS A 4 3.709 14.442 0.187 1.00 0.00 C ATOM 61 CG HIS A 4 2.828 15.353 0.986 1.00 0.00 C ATOM 62 ND1 HIS A 4 1.612 14.961 1.503 1.00 0.00 N ATOM 63 CD2 HIS A 4 2.996 16.644 1.359 1.00 0.00 C ATOM 64 CE1 HIS A 4 1.067 15.972 2.158 1.00 0.00 C ATOM 65 NE2 HIS A 4 1.887 17.004 2.086 1.00 0.00 N ATOM 0 H HIS A 4 1.303 14.918 -0.670 1.00 0.00 H new ATOM 0 HA HIS A 4 3.920 14.484 -1.952 1.00 0.00 H new ATOM 0 HB2 HIS A 4 3.821 13.498 0.721 1.00 0.00 H new ATOM 0 HB3 HIS A 4 4.702 14.885 0.111 1.00 0.00 H new ATOM 0 HD2 HIS A 4 3.843 17.273 1.128 1.00 0.00 H new ATOM 0 HE1 HIS A 4 0.114 15.956 2.665 1.00 0.00 H new ATOM 0 HE2 HIS A 4 1.724 17.921 2.503 1.00 0.00 H new ATOM 74 N ARG A 5 1.802 12.183 -0.930 1.00 0.00 N ATOM 75 CA ARG A 5 1.460 10.769 -1.037 1.00 0.00 C ATOM 76 C ARG A 5 0.019 10.592 -1.503 1.00 0.00 C ATOM 77 O ARG A 5 -0.851 11.400 -1.183 1.00 0.00 O ATOM 78 CB ARG A 5 1.663 10.070 0.310 1.00 0.00 C ATOM 79 CG ARG A 5 0.411 10.033 1.170 1.00 0.00 C ATOM 80 CD ARG A 5 0.747 9.774 2.629 1.00 0.00 C ATOM 81 NE ARG A 5 0.917 11.015 3.380 1.00 0.00 N ATOM 82 CZ ARG A 5 2.026 11.332 4.038 1.00 0.00 C ATOM 83 NH1 ARG A 5 3.062 10.504 4.037 1.00 0.00 N ATOM 84 NH2 ARG A 5 2.102 12.481 4.697 1.00 0.00 N ATOM 0 H ARG A 5 1.091 12.755 -0.474 1.00 0.00 H new ATOM 0 HA ARG A 5 2.120 10.316 -1.777 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.003 9.049 0.133 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.456 10.579 0.858 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.122 10.980 1.080 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.259 9.254 0.806 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.046 9.181 3.084 1.00 0.00 H new ATOM 0 HD3 ARG A 5 1.662 9.184 2.691 1.00 0.00 H new ATOM 0 HE ARG A 5 0.140 11.676 3.400 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.008 9.621 3.530 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.912 10.751 4.543 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.308 13.122 4.698 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.954 12.724 5.202 1.00 0.00 H new ATOM 98 N PRO A 6 -0.248 9.523 -2.269 1.00 0.00 N ATOM 99 CA PRO A 6 -1.589 9.232 -2.783 1.00 0.00 C ATOM 100 C PRO A 6 -2.594 8.983 -1.664 1.00 0.00 C ATOM 101 O PRO A 6 -3.278 9.902 -1.214 1.00 0.00 O ATOM 102 CB PRO A 6 -1.393 7.963 -3.619 1.00 0.00 C ATOM 103 CG PRO A 6 -0.123 7.362 -3.120 1.00 0.00 C ATOM 104 CD PRO A 6 0.737 8.516 -2.690 1.00 0.00 C ATOM 0 HA PRO A 6 -1.994 10.069 -3.352 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.230 7.276 -3.495 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -1.328 8.197 -4.682 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -0.312 6.684 -2.288 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.367 6.779 -3.900 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.405 8.239 -1.875 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.362 8.879 -3.505 1.00 0.00 H new ATOM 112 N ARG A 7 -2.677 7.734 -1.217 1.00 0.00 N ATOM 113 CA ARG A 7 -3.597 7.366 -0.148 1.00 0.00 C ATOM 114 C ARG A 7 -3.044 6.205 0.671 1.00 0.00 C ATOM 115 O ARG A 7 -2.478 5.259 0.122 1.00 0.00 O ATOM 116 CB ARG A 7 -4.962 6.993 -0.724 1.00 0.00 C ATOM 117 CG ARG A 7 -4.981 6.903 -2.241 1.00 0.00 C ATOM 118 CD ARG A 7 -5.405 5.520 -2.710 1.00 0.00 C ATOM 119 NE ARG A 7 -6.787 5.220 -2.349 1.00 0.00 N ATOM 120 CZ ARG A 7 -7.713 4.846 -3.226 1.00 0.00 C ATOM 121 NH1 ARG A 7 -7.405 4.730 -4.510 1.00 0.00 N ATOM 122 NH2 ARG A 7 -8.949 4.590 -2.820 1.00 0.00 N ATOM 0 H ARG A 7 -2.119 6.961 -1.578 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.712 8.229 0.508 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.272 6.034 -0.308 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.696 7.732 -0.403 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.665 7.651 -2.643 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.991 7.134 -2.633 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.290 5.453 -3.792 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.745 4.771 -2.273 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.057 5.302 -1.369 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.456 4.928 -4.827 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.117 4.443 -5.181 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.191 4.680 -1.833 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.658 4.303 -3.495 1.00 0.00 H new ATOM 136 N ASP A 8 -3.211 6.285 1.986 1.00 0.00 N ATOM 137 CA ASP A 8 -2.734 5.251 2.883 1.00 0.00 C ATOM 138 C ASP A 8 -3.461 3.933 2.636 1.00 0.00 C ATOM 139 O ASP A 8 -4.589 3.919 2.143 1.00 0.00 O ATOM 140 CB ASP A 8 -2.935 5.702 4.326 1.00 0.00 C ATOM 141 CG ASP A 8 -3.604 7.059 4.418 1.00 0.00 C ATOM 142 OD1 ASP A 8 -3.090 8.017 3.803 1.00 0.00 O ATOM 143 OD2 ASP A 8 -4.642 7.164 5.105 1.00 0.00 O ATOM 0 H ASP A 8 -3.677 7.063 2.453 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.673 5.087 2.696 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -3.540 4.965 4.854 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.969 5.741 4.830 1.00 0.00 H new ATOM 148 N CYS A 9 -2.809 2.829 2.983 1.00 0.00 N ATOM 149 CA CYS A 9 -3.394 1.507 2.799 1.00 0.00 C ATOM 150 C CYS A 9 -4.558 1.287 3.758 1.00 0.00 C ATOM 151 O CYS A 9 -5.624 0.827 3.361 1.00 0.00 O ATOM 152 CB CYS A 9 -2.338 0.422 3.011 1.00 0.00 C ATOM 153 SG CYS A 9 -2.962 -1.273 2.780 1.00 0.00 S ATOM 0 H CYS A 9 -1.875 2.824 3.393 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.769 1.446 1.777 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.513 0.592 2.319 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.933 0.515 4.019 1.00 0.00 H new ATOM 158 N GLU A 10 -4.345 1.616 5.024 1.00 0.00 N ATOM 159 CA GLU A 10 -5.380 1.450 6.038 1.00 0.00 C ATOM 160 C GLU A 10 -6.577 2.356 5.758 1.00 0.00 C ATOM 161 O GLU A 10 -7.717 2.008 6.068 1.00 0.00 O ATOM 162 CB GLU A 10 -4.814 1.751 7.427 1.00 0.00 C ATOM 163 CG GLU A 10 -5.134 0.683 8.459 1.00 0.00 C ATOM 164 CD GLU A 10 -5.935 1.224 9.627 1.00 0.00 C ATOM 165 OE1 GLU A 10 -5.421 2.111 10.341 1.00 0.00 O ATOM 166 OE2 GLU A 10 -7.077 0.760 9.830 1.00 0.00 O ATOM 0 H GLU A 10 -3.467 1.999 5.375 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.719 0.415 6.004 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.732 1.860 7.353 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.208 2.707 7.771 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.692 -0.122 7.982 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.205 0.251 8.830 1.00 0.00 H new ATOM 173 N SER A 11 -6.313 3.518 5.169 1.00 0.00 N ATOM 174 CA SER A 11 -7.369 4.472 4.854 1.00 0.00 C ATOM 175 C SER A 11 -8.191 3.995 3.667 1.00 0.00 C ATOM 176 O SER A 11 -9.269 4.521 3.390 1.00 0.00 O ATOM 177 CB SER A 11 -6.773 5.850 4.557 1.00 0.00 C ATOM 178 OG SER A 11 -7.791 6.811 4.343 1.00 0.00 O ATOM 0 H SER A 11 -5.377 3.821 4.900 1.00 0.00 H new ATOM 0 HA SER A 11 -8.025 4.550 5.721 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.142 6.163 5.389 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.134 5.791 3.676 1.00 0.00 H new ATOM 0 HG SER A 11 -8.613 6.359 4.059 1.00 0.00 H new ATOM 184 N ILE A 12 -7.672 2.996 2.968 1.00 0.00 N ATOM 185 CA ILE A 12 -8.350 2.444 1.810 1.00 0.00 C ATOM 186 C ILE A 12 -9.010 1.112 2.147 1.00 0.00 C ATOM 187 O ILE A 12 -9.608 0.466 1.287 1.00 0.00 O ATOM 188 CB ILE A 12 -7.372 2.242 0.643 1.00 0.00 C ATOM 189 CG1 ILE A 12 -5.995 1.828 1.160 1.00 0.00 C ATOM 190 CG2 ILE A 12 -7.263 3.518 -0.174 1.00 0.00 C ATOM 191 CD1 ILE A 12 -5.676 0.367 0.931 1.00 0.00 C ATOM 0 H ILE A 12 -6.780 2.552 3.186 1.00 0.00 H new ATOM 0 HA ILE A 12 -9.118 3.159 1.513 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.755 1.445 0.005 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.235 2.438 0.672 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -5.938 2.041 2.228 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -6.567 3.364 -0.999 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.244 3.781 -0.571 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -6.900 4.326 0.461 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.683 0.145 1.323 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -6.414 -0.251 1.442 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -5.700 0.152 -0.137 1.00 0.00 H new ATOM 203 N ASN A 13 -8.895 0.711 3.407 1.00 0.00 N ATOM 204 CA ASN A 13 -9.477 -0.544 3.868 1.00 0.00 C ATOM 205 C ASN A 13 -8.596 -1.723 3.475 1.00 0.00 C ATOM 206 O ASN A 13 -9.088 -2.813 3.187 1.00 0.00 O ATOM 207 CB ASN A 13 -10.881 -0.725 3.287 1.00 0.00 C ATOM 208 CG ASN A 13 -11.443 -2.108 3.554 1.00 0.00 C ATOM 209 OD1 ASN A 13 -12.070 -2.346 4.587 1.00 0.00 O ATOM 210 ND2 ASN A 13 -11.221 -3.027 2.622 1.00 0.00 N ATOM 0 H ASN A 13 -8.403 1.237 4.129 1.00 0.00 H new ATOM 0 HA ASN A 13 -9.545 -0.508 4.955 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -11.548 0.024 3.715 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -10.852 -0.549 2.212 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -11.575 -3.975 2.746 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -10.696 -2.785 1.782 1.00 0.00 H new ATOM 217 N GLY A 14 -7.289 -1.492 3.464 1.00 0.00 N ATOM 218 CA GLY A 14 -6.352 -2.538 3.103 1.00 0.00 C ATOM 219 C GLY A 14 -5.400 -2.876 4.232 1.00 0.00 C ATOM 220 O GLY A 14 -5.516 -2.341 5.334 1.00 0.00 O ATOM 0 H GLY A 14 -6.861 -0.597 3.699 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.904 -3.433 2.817 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.779 -2.224 2.230 1.00 0.00 H new ATOM 224 N VAL A 15 -4.455 -3.768 3.957 1.00 0.00 N ATOM 225 CA VAL A 15 -3.476 -4.179 4.955 1.00 0.00 C ATOM 226 C VAL A 15 -2.079 -3.707 4.577 1.00 0.00 C ATOM 227 O VAL A 15 -1.829 -3.327 3.434 1.00 0.00 O ATOM 228 CB VAL A 15 -3.465 -5.708 5.132 1.00 0.00 C ATOM 229 CG1 VAL A 15 -2.956 -6.389 3.872 1.00 0.00 C ATOM 230 CG2 VAL A 15 -2.622 -6.102 6.336 1.00 0.00 C ATOM 0 H VAL A 15 -4.347 -4.221 3.049 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.768 -3.717 5.898 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.488 -6.040 5.309 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.956 -7.469 4.017 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.605 -6.136 3.034 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.942 -6.051 3.660 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.627 -7.187 6.444 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.598 -5.756 6.192 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.036 -5.646 7.235 1.00 0.00 H new ATOM 240 N CYS A 16 -1.171 -3.732 5.545 1.00 0.00 N ATOM 241 CA CYS A 16 0.200 -3.303 5.311 1.00 0.00 C ATOM 242 C CYS A 16 1.176 -4.456 5.528 1.00 0.00 C ATOM 243 O CYS A 16 1.551 -4.759 6.661 1.00 0.00 O ATOM 244 CB CYS A 16 0.552 -2.133 6.230 1.00 0.00 C ATOM 245 SG CYS A 16 0.688 -0.531 5.374 1.00 0.00 S ATOM 0 H CYS A 16 -1.360 -4.044 6.497 1.00 0.00 H new ATOM 0 HA CYS A 16 0.283 -2.976 4.274 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.208 -2.054 7.008 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.497 -2.348 6.729 1.00 0.00 H new ATOM 250 N ARG A 17 1.580 -5.096 4.435 1.00 0.00 N ATOM 251 CA ARG A 17 2.509 -6.219 4.505 1.00 0.00 C ATOM 252 C ARG A 17 3.883 -5.827 3.970 1.00 0.00 C ATOM 253 O ARG A 17 4.231 -4.646 3.929 1.00 0.00 O ATOM 254 CB ARG A 17 1.963 -7.407 3.711 1.00 0.00 C ATOM 255 CG ARG A 17 2.524 -8.747 4.159 1.00 0.00 C ATOM 256 CD ARG A 17 1.506 -9.537 4.965 1.00 0.00 C ATOM 257 NE ARG A 17 0.605 -8.664 5.711 1.00 0.00 N ATOM 258 CZ ARG A 17 0.656 -8.508 7.030 1.00 0.00 C ATOM 259 NH1 ARG A 17 1.561 -9.164 7.742 1.00 0.00 N ATOM 260 NH2 ARG A 17 -0.197 -7.695 7.637 1.00 0.00 N ATOM 0 H ARG A 17 1.279 -4.856 3.490 1.00 0.00 H new ATOM 0 HA ARG A 17 2.615 -6.504 5.552 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.877 -7.428 3.804 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.190 -7.262 2.655 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.827 -9.326 3.286 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.419 -8.585 4.760 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.925 -10.170 4.295 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.026 -10.199 5.658 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.103 -8.145 5.191 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.220 -9.790 7.278 1.00 0.00 H new ATOM 0 HH12 ARG A 17 1.599 -9.043 8.754 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -0.894 -7.188 7.092 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.156 -7.577 8.649 1.00 0.00 H new ATOM 274 N HIS A 18 4.659 -6.826 3.561 1.00 0.00 N ATOM 275 CA HIS A 18 5.994 -6.593 3.029 1.00 0.00 C ATOM 276 C HIS A 18 5.951 -6.396 1.519 1.00 0.00 C ATOM 277 O HIS A 18 5.212 -7.080 0.813 1.00 0.00 O ATOM 278 CB HIS A 18 6.914 -7.768 3.371 1.00 0.00 C ATOM 279 CG HIS A 18 8.123 -7.372 4.158 1.00 0.00 C ATOM 280 ND1 HIS A 18 9.412 -7.604 3.727 1.00 0.00 N ATOM 281 CD2 HIS A 18 8.236 -6.755 5.359 1.00 0.00 C ATOM 282 CE1 HIS A 18 10.265 -7.148 4.626 1.00 0.00 C ATOM 283 NE2 HIS A 18 9.578 -6.628 5.625 1.00 0.00 N ATOM 0 H HIS A 18 4.383 -7.808 3.589 1.00 0.00 H new ATOM 0 HA HIS A 18 6.386 -5.685 3.487 1.00 0.00 H new ATOM 0 HB2 HIS A 18 6.349 -8.509 3.937 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.234 -8.249 2.447 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.423 -6.425 5.989 1.00 0.00 H new ATOM 0 HE1 HIS A 18 11.342 -7.193 4.555 1.00 0.00 H new ATOM 0 HE2 HIS A 18 9.978 -6.201 6.460 1.00 0.00 H new ATOM 292 N LYS A 19 6.749 -5.455 1.032 1.00 0.00 N ATOM 293 CA LYS A 19 6.809 -5.165 -0.395 1.00 0.00 C ATOM 294 C LYS A 19 7.560 -6.264 -1.139 1.00 0.00 C ATOM 295 O LYS A 19 7.831 -6.145 -2.335 1.00 0.00 O ATOM 296 CB LYS A 19 7.485 -3.814 -0.635 1.00 0.00 C ATOM 297 CG LYS A 19 8.770 -3.628 0.154 1.00 0.00 C ATOM 298 CD LYS A 19 9.544 -2.409 -0.322 1.00 0.00 C ATOM 299 CE LYS A 19 10.818 -2.806 -1.049 1.00 0.00 C ATOM 300 NZ LYS A 19 11.822 -1.706 -1.051 1.00 0.00 N ATOM 0 H LYS A 19 7.365 -4.878 1.605 1.00 0.00 H new ATOM 0 HA LYS A 19 5.789 -5.123 -0.777 1.00 0.00 H new ATOM 0 HB2 LYS A 19 7.703 -3.710 -1.698 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.789 -3.017 -0.373 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.536 -3.521 1.213 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.392 -4.517 0.053 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.916 -1.814 -0.985 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.793 -1.779 0.532 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.247 -3.688 -0.574 1.00 0.00 H new ATOM 0 HE3 LYS A 19 10.579 -3.081 -2.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.676 -2.017 -1.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.422 -0.872 -1.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.070 -1.460 -0.071 1.00 0.00 H new ATOM 314 N ASP A 20 7.893 -7.332 -0.424 1.00 0.00 N ATOM 315 CA ASP A 20 8.612 -8.455 -1.014 1.00 0.00 C ATOM 316 C ASP A 20 7.974 -9.780 -0.610 1.00 0.00 C ATOM 317 O ASP A 20 8.615 -10.830 -0.664 1.00 0.00 O ATOM 318 CB ASP A 20 10.080 -8.431 -0.585 1.00 0.00 C ATOM 319 CG ASP A 20 11.018 -8.821 -1.711 1.00 0.00 C ATOM 320 OD1 ASP A 20 11.026 -10.010 -2.090 1.00 0.00 O ATOM 321 OD2 ASP A 20 11.743 -7.936 -2.213 1.00 0.00 O ATOM 0 H ASP A 20 7.676 -7.444 0.566 1.00 0.00 H new ATOM 0 HA ASP A 20 8.557 -8.360 -2.098 1.00 0.00 H new ATOM 0 HB2 ASP A 20 10.336 -7.432 -0.232 1.00 0.00 H new ATOM 0 HB3 ASP A 20 10.222 -9.112 0.254 1.00 0.00 H new ATOM 326 N THR A 21 6.710 -9.724 -0.208 1.00 0.00 N ATOM 327 CA THR A 21 5.985 -10.918 0.203 1.00 0.00 C ATOM 328 C THR A 21 6.098 -12.004 -0.859 1.00 0.00 C ATOM 329 O THR A 21 7.174 -12.563 -1.076 1.00 0.00 O ATOM 330 CB THR A 21 4.513 -10.586 0.456 1.00 0.00 C ATOM 331 OG1 THR A 21 4.359 -9.222 0.807 1.00 0.00 O ATOM 332 CG2 THR A 21 3.895 -11.417 1.559 1.00 0.00 C ATOM 0 H THR A 21 6.166 -8.863 -0.158 1.00 0.00 H new ATOM 0 HA THR A 21 6.428 -11.286 1.128 1.00 0.00 H new ATOM 0 HB THR A 21 4.000 -10.812 -0.479 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.222 -8.859 1.097 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.851 -11.132 1.688 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.953 -12.473 1.295 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.435 -11.245 2.490 1.00 0.00 H new ATOM 340 N VAL A 22 4.985 -12.302 -1.516 1.00 0.00 N ATOM 341 CA VAL A 22 4.968 -13.324 -2.549 1.00 0.00 C ATOM 342 C VAL A 22 3.611 -13.407 -3.234 1.00 0.00 C ATOM 343 O VAL A 22 3.490 -13.166 -4.434 1.00 0.00 O ATOM 344 CB VAL A 22 5.332 -14.697 -1.956 1.00 0.00 C ATOM 345 CG1 VAL A 22 4.153 -15.660 -2.012 1.00 0.00 C ATOM 346 CG2 VAL A 22 6.532 -15.277 -2.676 1.00 0.00 C ATOM 0 H VAL A 22 4.085 -11.851 -1.351 1.00 0.00 H new ATOM 0 HA VAL A 22 5.711 -13.043 -3.295 1.00 0.00 H new ATOM 0 HB VAL A 22 5.587 -14.553 -0.906 1.00 0.00 H new ATOM 0 HG11 VAL A 22 4.446 -16.619 -1.585 1.00 0.00 H new ATOM 0 HG12 VAL A 22 3.320 -15.249 -1.442 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.848 -15.802 -3.049 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.779 -16.248 -2.247 1.00 0.00 H new ATOM 0 HG22 VAL A 22 6.299 -15.396 -3.734 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.383 -14.604 -2.566 1.00 0.00 H new ATOM 356 N ASN A 23 2.598 -13.765 -2.461 1.00 0.00 N ATOM 357 CA ASN A 23 1.248 -13.900 -2.984 1.00 0.00 C ATOM 358 C ASN A 23 0.267 -13.048 -2.186 1.00 0.00 C ATOM 359 O ASN A 23 -0.882 -13.436 -1.975 1.00 0.00 O ATOM 360 CB ASN A 23 0.827 -15.368 -2.949 1.00 0.00 C ATOM 361 CG ASN A 23 0.189 -15.819 -4.248 1.00 0.00 C ATOM 362 OD1 ASN A 23 -1.035 -15.884 -4.363 1.00 0.00 O ATOM 363 ND2 ASN A 23 1.020 -16.135 -5.234 1.00 0.00 N ATOM 0 H ASN A 23 2.686 -13.968 -1.465 1.00 0.00 H new ATOM 0 HA ASN A 23 1.237 -13.548 -4.015 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.699 -15.988 -2.742 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.124 -15.522 -2.130 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.651 -16.447 -6.132 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.028 -16.066 -5.093 1.00 0.00 H new ATOM 370 N CYS A 24 0.732 -11.884 -1.745 1.00 0.00 N ATOM 371 CA CYS A 24 -0.096 -10.968 -0.970 1.00 0.00 C ATOM 372 C CYS A 24 -0.472 -9.745 -1.799 1.00 0.00 C ATOM 373 O CYS A 24 0.097 -8.667 -1.630 1.00 0.00 O ATOM 374 CB CYS A 24 0.639 -10.540 0.301 1.00 0.00 C ATOM 375 SG CYS A 24 -0.380 -9.577 1.461 1.00 0.00 S ATOM 0 H CYS A 24 1.682 -11.552 -1.912 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.013 -11.487 -0.691 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.008 -11.430 0.811 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.510 -9.948 0.022 1.00 0.00 H new ATOM 380 N ARG A 25 -1.435 -9.925 -2.699 1.00 0.00 N ATOM 381 CA ARG A 25 -1.893 -8.842 -3.562 1.00 0.00 C ATOM 382 C ARG A 25 -1.586 -7.480 -2.948 1.00 0.00 C ATOM 383 O ARG A 25 -1.995 -7.187 -1.824 1.00 0.00 O ATOM 384 CB ARG A 25 -3.396 -8.970 -3.820 1.00 0.00 C ATOM 385 CG ARG A 25 -3.781 -10.248 -4.546 1.00 0.00 C ATOM 386 CD ARG A 25 -4.725 -9.966 -5.703 1.00 0.00 C ATOM 387 NE ARG A 25 -4.280 -10.603 -6.940 1.00 0.00 N ATOM 388 CZ ARG A 25 -4.401 -11.903 -7.183 1.00 0.00 C ATOM 389 NH1 ARG A 25 -4.952 -12.700 -6.277 1.00 0.00 N ATOM 390 NH2 ARG A 25 -3.972 -12.407 -8.331 1.00 0.00 N ATOM 0 H ARG A 25 -1.914 -10.813 -2.849 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.358 -8.919 -4.508 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.925 -8.930 -2.868 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.730 -8.114 -4.406 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.883 -10.741 -4.919 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.256 -10.937 -3.847 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.724 -10.322 -5.451 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.799 -8.889 -5.856 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.853 -10.017 -7.657 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.283 -12.315 -5.393 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.044 -13.698 -6.465 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.548 -11.796 -9.029 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.066 -13.406 -8.516 1.00 0.00 H new ATOM 404 N GLU A 26 -0.866 -6.650 -3.697 1.00 0.00 N ATOM 405 CA GLU A 26 -0.506 -5.316 -3.231 1.00 0.00 C ATOM 406 C GLU A 26 -1.427 -4.262 -3.839 1.00 0.00 C ATOM 407 O GLU A 26 -1.853 -4.384 -4.987 1.00 0.00 O ATOM 408 CB GLU A 26 0.950 -5.004 -3.584 1.00 0.00 C ATOM 409 CG GLU A 26 1.166 -3.585 -4.082 1.00 0.00 C ATOM 410 CD GLU A 26 2.114 -3.520 -5.264 1.00 0.00 C ATOM 411 OE1 GLU A 26 1.990 -4.369 -6.171 1.00 0.00 O ATOM 412 OE2 GLU A 26 2.980 -2.620 -5.281 1.00 0.00 O ATOM 0 H GLU A 26 -0.521 -6.878 -4.629 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.621 -5.293 -2.147 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.572 -5.170 -2.704 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.287 -5.704 -4.349 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.206 -3.154 -4.367 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.561 -2.975 -3.270 1.00 0.00 H new ATOM 419 N ILE A 27 -1.733 -3.231 -3.059 1.00 0.00 N ATOM 420 CA ILE A 27 -2.605 -2.159 -3.516 1.00 0.00 C ATOM 421 C ILE A 27 -1.801 -0.930 -3.924 1.00 0.00 C ATOM 422 O ILE A 27 -1.667 0.021 -3.153 1.00 0.00 O ATOM 423 CB ILE A 27 -3.614 -1.757 -2.425 1.00 0.00 C ATOM 424 CG1 ILE A 27 -4.786 -2.740 -2.393 1.00 0.00 C ATOM 425 CG2 ILE A 27 -4.111 -0.341 -2.661 1.00 0.00 C ATOM 426 CD1 ILE A 27 -5.569 -2.701 -1.100 1.00 0.00 C ATOM 0 H ILE A 27 -1.389 -3.116 -2.106 1.00 0.00 H new ATOM 0 HA ILE A 27 -3.146 -2.539 -4.383 1.00 0.00 H new ATOM 0 HB ILE A 27 -3.112 -1.790 -1.458 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -5.458 -2.520 -3.222 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.407 -3.750 -2.549 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.824 -0.071 -1.882 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.268 0.349 -2.637 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.599 -0.284 -3.634 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.385 -3.423 -1.147 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -4.910 -2.951 -0.268 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -5.977 -1.701 -0.952 1.00 0.00 H new ATOM 438 N PHE A 28 -1.272 -0.951 -5.143 1.00 0.00 N ATOM 439 CA PHE A 28 -0.486 0.165 -5.656 1.00 0.00 C ATOM 440 C PHE A 28 -1.117 1.496 -5.265 1.00 0.00 C ATOM 441 O PHE A 28 -0.560 2.254 -4.470 1.00 0.00 O ATOM 442 CB PHE A 28 -0.379 0.075 -7.181 1.00 0.00 C ATOM 443 CG PHE A 28 -0.604 -1.310 -7.717 1.00 0.00 C ATOM 444 CD1 PHE A 28 0.418 -2.246 -7.704 1.00 0.00 C ATOM 445 CD2 PHE A 28 -1.836 -1.676 -8.233 1.00 0.00 C ATOM 446 CE1 PHE A 28 0.214 -3.521 -8.196 1.00 0.00 C ATOM 447 CE2 PHE A 28 -2.045 -2.950 -8.728 1.00 0.00 C ATOM 448 CZ PHE A 28 -1.019 -3.874 -8.709 1.00 0.00 C ATOM 0 H PHE A 28 -1.374 -1.729 -5.794 1.00 0.00 H new ATOM 0 HA PHE A 28 0.511 0.109 -5.219 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -1.107 0.752 -7.629 1.00 0.00 H new ATOM 0 HB3 PHE A 28 0.608 0.419 -7.489 1.00 0.00 H new ATOM 0 HD1 PHE A 28 1.385 -1.976 -7.305 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -2.643 -0.958 -8.249 1.00 0.00 H new ATOM 0 HE1 PHE A 28 1.018 -4.241 -8.179 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -3.010 -3.222 -9.129 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.180 -4.870 -9.094 1.00 0.00 H new ATOM 458 N LEU A 29 -2.283 1.768 -5.833 1.00 0.00 N ATOM 459 CA LEU A 29 -3.013 3.001 -5.561 1.00 0.00 C ATOM 460 C LEU A 29 -2.736 3.521 -4.155 1.00 0.00 C ATOM 461 O LEU A 29 -2.445 4.702 -3.964 1.00 0.00 O ATOM 462 CB LEU A 29 -4.511 2.764 -5.735 1.00 0.00 C ATOM 463 CG LEU A 29 -4.936 2.351 -7.145 1.00 0.00 C ATOM 464 CD1 LEU A 29 -5.662 1.015 -7.110 1.00 0.00 C ATOM 465 CD2 LEU A 29 -5.814 3.423 -7.771 1.00 0.00 C ATOM 0 H LEU A 29 -2.749 1.145 -6.492 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.671 3.754 -6.271 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.826 1.990 -5.035 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.043 3.676 -5.463 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.042 2.240 -7.759 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -5.958 0.735 -8.121 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.000 0.252 -6.701 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.549 1.099 -6.483 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.107 3.113 -8.774 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.705 3.566 -7.160 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -5.260 4.360 -7.828 1.00 0.00 H new ATOM 477 N ALA A 30 -2.842 2.636 -3.171 1.00 0.00 N ATOM 478 CA ALA A 30 -2.617 3.009 -1.780 1.00 0.00 C ATOM 479 C ALA A 30 -1.216 2.631 -1.314 1.00 0.00 C ATOM 480 O ALA A 30 -0.637 1.648 -1.777 1.00 0.00 O ATOM 481 CB ALA A 30 -3.660 2.355 -0.887 1.00 0.00 C ATOM 0 H ALA A 30 -3.082 1.655 -3.311 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.709 4.093 -1.709 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.482 2.641 0.150 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.655 2.684 -1.188 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -3.592 1.271 -0.981 1.00 0.00 H new ATOM 487 N ASP A 31 -0.679 3.421 -0.389 1.00 0.00 N ATOM 488 CA ASP A 31 0.651 3.180 0.155 1.00 0.00 C ATOM 489 C ASP A 31 0.564 2.665 1.583 1.00 0.00 C ATOM 490 O ASP A 31 -0.527 2.515 2.134 1.00 0.00 O ATOM 491 CB ASP A 31 1.482 4.463 0.115 1.00 0.00 C ATOM 492 CG ASP A 31 2.237 4.625 -1.191 1.00 0.00 C ATOM 493 OD1 ASP A 31 3.381 4.133 -1.280 1.00 0.00 O ATOM 494 OD2 ASP A 31 1.682 5.242 -2.124 1.00 0.00 O ATOM 0 H ASP A 31 -1.149 4.238 0.001 1.00 0.00 H new ATOM 0 HA ASP A 31 1.137 2.422 -0.459 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.826 5.321 0.261 1.00 0.00 H new ATOM 0 HB3 ASP A 31 2.191 4.459 0.943 1.00 0.00 H new ATOM 499 N CYS A 32 1.718 2.401 2.183 1.00 0.00 N ATOM 500 CA CYS A 32 1.763 1.912 3.548 1.00 0.00 C ATOM 501 C CYS A 32 2.063 3.056 4.501 1.00 0.00 C ATOM 502 O CYS A 32 1.655 4.193 4.267 1.00 0.00 O ATOM 503 CB CYS A 32 2.822 0.817 3.697 1.00 0.00 C ATOM 504 SG CYS A 32 2.133 -0.845 3.983 1.00 0.00 S ATOM 0 H CYS A 32 2.631 2.518 1.744 1.00 0.00 H new ATOM 0 HA CYS A 32 0.790 1.487 3.793 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.436 0.795 2.797 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.481 1.074 4.526 1.00 0.00 H new ATOM 509 N TYR A 33 2.766 2.751 5.576 1.00 0.00 N ATOM 510 CA TYR A 33 3.106 3.752 6.561 1.00 0.00 C ATOM 511 C TYR A 33 4.465 3.456 7.175 1.00 0.00 C ATOM 512 O TYR A 33 5.026 4.271 7.908 1.00 0.00 O ATOM 513 CB TYR A 33 2.035 3.767 7.636 1.00 0.00 C ATOM 514 CG TYR A 33 1.001 4.848 7.436 1.00 0.00 C ATOM 515 CD1 TYR A 33 1.359 6.093 6.932 1.00 0.00 C ATOM 516 CD2 TYR A 33 -0.333 4.624 7.745 1.00 0.00 C ATOM 517 CE1 TYR A 33 0.416 7.084 6.745 1.00 0.00 C ATOM 518 CE2 TYR A 33 -1.283 5.610 7.561 1.00 0.00 C ATOM 519 CZ TYR A 33 -0.904 6.838 7.062 1.00 0.00 C ATOM 520 OH TYR A 33 -1.847 7.824 6.878 1.00 0.00 O ATOM 0 H TYR A 33 3.112 1.815 5.786 1.00 0.00 H new ATOM 0 HA TYR A 33 3.159 4.729 6.081 1.00 0.00 H new ATOM 0 HB2 TYR A 33 1.537 2.798 7.656 1.00 0.00 H new ATOM 0 HB3 TYR A 33 2.508 3.903 8.608 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.392 6.288 6.683 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.634 3.663 8.136 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.710 8.046 6.353 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.317 5.420 7.807 1.00 0.00 H new ATOM 0 HH TYR A 33 -2.727 7.489 7.148 1.00 0.00 H new ATOM 530 N ASN A 34 4.979 2.277 6.866 1.00 0.00 N ATOM 531 CA ASN A 34 6.266 1.837 7.370 1.00 0.00 C ATOM 532 C ASN A 34 7.388 2.259 6.431 1.00 0.00 C ATOM 533 O ASN A 34 8.557 2.299 6.816 1.00 0.00 O ATOM 534 CB ASN A 34 6.255 0.319 7.510 1.00 0.00 C ATOM 535 CG ASN A 34 5.683 -0.141 8.832 1.00 0.00 C ATOM 536 OD1 ASN A 34 6.310 0.008 9.881 1.00 0.00 O ATOM 537 ND2 ASN A 34 4.484 -0.705 8.787 1.00 0.00 N ATOM 0 H ASN A 34 4.516 1.600 6.260 1.00 0.00 H new ATOM 0 HA ASN A 34 6.442 2.299 8.341 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.672 -0.113 6.697 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.272 -0.059 7.408 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.044 -1.037 9.645 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.002 -0.807 7.894 1.00 0.00 H new ATOM 544 N ASP A 35 7.019 2.564 5.194 1.00 0.00 N ATOM 545 CA ASP A 35 7.986 2.974 4.184 1.00 0.00 C ATOM 546 C ASP A 35 8.555 1.755 3.470 1.00 0.00 C ATOM 547 O ASP A 35 8.967 1.832 2.312 1.00 0.00 O ATOM 548 CB ASP A 35 9.115 3.785 4.821 1.00 0.00 C ATOM 549 CG ASP A 35 9.445 5.035 4.028 1.00 0.00 C ATOM 550 OD1 ASP A 35 9.010 5.130 2.861 1.00 0.00 O ATOM 551 OD2 ASP A 35 10.138 5.919 4.575 1.00 0.00 O ATOM 0 H ASP A 35 6.054 2.535 4.865 1.00 0.00 H new ATOM 0 HA ASP A 35 7.475 3.602 3.454 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.830 4.066 5.835 1.00 0.00 H new ATOM 0 HB3 ASP A 35 10.006 3.162 4.901 1.00 0.00 H new ATOM 556 N GLY A 36 8.563 0.626 4.170 1.00 0.00 N ATOM 557 CA GLY A 36 9.071 -0.604 3.594 1.00 0.00 C ATOM 558 C GLY A 36 7.966 -1.612 3.346 1.00 0.00 C ATOM 559 O GLY A 36 8.195 -2.665 2.752 1.00 0.00 O ATOM 0 H GLY A 36 8.226 0.541 5.129 1.00 0.00 H new ATOM 0 HA2 GLY A 36 9.578 -0.383 2.655 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.815 -1.038 4.263 1.00 0.00 H new ATOM 563 N GLN A 37 6.762 -1.280 3.802 1.00 0.00 N ATOM 564 CA GLN A 37 5.609 -2.155 3.629 1.00 0.00 C ATOM 565 C GLN A 37 4.652 -1.583 2.589 1.00 0.00 C ATOM 566 O GLN A 37 4.586 -0.370 2.390 1.00 0.00 O ATOM 567 CB GLN A 37 4.877 -2.342 4.960 1.00 0.00 C ATOM 568 CG GLN A 37 5.796 -2.692 6.118 1.00 0.00 C ATOM 569 CD GLN A 37 5.091 -3.485 7.202 1.00 0.00 C ATOM 570 OE1 GLN A 37 5.611 -4.488 7.692 1.00 0.00 O ATOM 571 NE2 GLN A 37 3.899 -3.040 7.580 1.00 0.00 N ATOM 0 H GLN A 37 6.560 -0.410 4.295 1.00 0.00 H new ATOM 0 HA GLN A 37 5.967 -3.124 3.281 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.338 -1.426 5.200 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.132 -3.130 4.848 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.643 -3.268 5.744 1.00 0.00 H new ATOM 0 HG3 GLN A 37 6.199 -1.775 6.548 1.00 0.00 H new ATOM 0 HE21 GLN A 37 3.506 -2.204 7.147 1.00 0.00 H new ATOM 0 HE22 GLN A 37 3.376 -3.534 8.303 1.00 0.00 H new ATOM 580 N LYS A 38 3.911 -2.464 1.930 1.00 0.00 N ATOM 581 CA LYS A 38 2.955 -2.052 0.911 1.00 0.00 C ATOM 582 C LYS A 38 1.538 -2.450 1.308 1.00 0.00 C ATOM 583 O LYS A 38 1.316 -2.999 2.387 1.00 0.00 O ATOM 584 CB LYS A 38 3.315 -2.677 -0.437 1.00 0.00 C ATOM 585 CG LYS A 38 4.148 -3.942 -0.317 1.00 0.00 C ATOM 586 CD LYS A 38 3.453 -5.131 -0.961 1.00 0.00 C ATOM 587 CE LYS A 38 3.818 -5.260 -2.430 1.00 0.00 C ATOM 588 NZ LYS A 38 3.113 -6.399 -3.081 1.00 0.00 N ATOM 0 H LYS A 38 3.954 -3.471 2.084 1.00 0.00 H new ATOM 0 HA LYS A 38 2.998 -0.967 0.822 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.397 -2.906 -0.979 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.863 -1.946 -1.032 1.00 0.00 H new ATOM 0 HG2 LYS A 38 5.118 -3.786 -0.790 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.337 -4.156 0.735 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.730 -6.044 -0.435 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.373 -5.020 -0.862 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.568 -4.334 -2.949 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.895 -5.398 -2.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.809 -6.119 -4.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.756 -7.213 -3.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.280 -6.661 -2.516 1.00 0.00 H new ATOM 602 N CYS A 39 0.581 -2.172 0.429 1.00 0.00 N ATOM 603 CA CYS A 39 -0.812 -2.506 0.691 1.00 0.00 C ATOM 604 C CYS A 39 -1.131 -3.912 0.196 1.00 0.00 C ATOM 605 O CYS A 39 -0.511 -4.406 -0.745 1.00 0.00 O ATOM 606 CB CYS A 39 -1.739 -1.493 0.017 1.00 0.00 C ATOM 607 SG CYS A 39 -3.380 -1.364 0.796 1.00 0.00 S ATOM 0 H CYS A 39 0.745 -1.717 -0.469 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.973 -2.471 1.768 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.262 -0.513 0.032 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.865 -1.770 -1.030 1.00 0.00 H new ATOM 612 N CYS A 40 -2.097 -4.553 0.841 1.00 0.00 N ATOM 613 CA CYS A 40 -2.498 -5.901 0.477 1.00 0.00 C ATOM 614 C CYS A 40 -4.013 -6.049 0.563 1.00 0.00 C ATOM 615 O CYS A 40 -4.662 -5.404 1.385 1.00 0.00 O ATOM 616 CB CYS A 40 -1.820 -6.909 1.399 1.00 0.00 C ATOM 617 SG CYS A 40 -0.354 -7.707 0.674 1.00 0.00 S ATOM 0 H CYS A 40 -2.618 -4.156 1.623 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.190 -6.093 -0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.528 -6.404 2.320 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.542 -7.679 1.672 1.00 0.00 H new ATOM 622 N ARG A 41 -4.572 -6.903 -0.288 1.00 0.00 N ATOM 623 CA ARG A 41 -6.011 -7.130 -0.296 1.00 0.00 C ATOM 624 C ARG A 41 -6.438 -7.933 0.927 1.00 0.00 C ATOM 625 O ARG A 41 -7.075 -8.980 0.806 1.00 0.00 O ATOM 626 CB ARG A 41 -6.431 -7.857 -1.575 1.00 0.00 C ATOM 627 CG ARG A 41 -6.587 -6.936 -2.775 1.00 0.00 C ATOM 628 CD ARG A 41 -5.610 -7.295 -3.882 1.00 0.00 C ATOM 629 NE ARG A 41 -5.820 -6.488 -5.080 1.00 0.00 N ATOM 630 CZ ARG A 41 -6.982 -6.406 -5.719 1.00 0.00 C ATOM 631 NH1 ARG A 41 -8.035 -7.077 -5.273 1.00 0.00 N ATOM 632 NH2 ARG A 41 -7.093 -5.652 -6.803 1.00 0.00 N ATOM 0 H ARG A 41 -4.053 -7.446 -0.978 1.00 0.00 H new ATOM 0 HA ARG A 41 -6.507 -6.160 -0.264 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -5.690 -8.622 -1.808 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.375 -8.372 -1.397 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -7.607 -6.999 -3.154 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -6.425 -5.903 -2.466 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -4.590 -7.155 -3.525 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -5.718 -8.350 -4.132 1.00 0.00 H new ATOM 0 HE ARG A 41 -5.030 -5.957 -5.447 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -7.954 -7.657 -4.438 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -8.926 -7.013 -5.765 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -6.285 -5.133 -7.148 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -7.986 -5.590 -7.292 1.00 0.00 H new ATOM 646 N LYS A 42 -6.077 -7.435 2.104 1.00 0.00 N ATOM 647 CA LYS A 42 -6.415 -8.099 3.355 1.00 0.00 C ATOM 648 C LYS A 42 -6.507 -9.609 3.161 1.00 0.00 C ATOM 649 O LYS A 42 -5.745 -10.147 2.330 1.00 0.00 O ATOM 650 CB LYS A 42 -7.737 -7.561 3.904 1.00 0.00 C ATOM 651 CG LYS A 42 -7.579 -6.736 5.171 1.00 0.00 C ATOM 652 CD LYS A 42 -6.571 -5.614 4.982 1.00 0.00 C ATOM 653 CE LYS A 42 -6.044 -5.109 6.315 1.00 0.00 C ATOM 654 NZ LYS A 42 -7.123 -5.002 7.337 1.00 0.00 N ATOM 655 OXT LYS A 42 -7.340 -10.243 3.844 1.00 0.00 O ATOM 0 H LYS A 42 -5.548 -6.570 2.217 1.00 0.00 H new ATOM 0 HA LYS A 42 -5.622 -7.890 4.073 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.216 -6.949 3.140 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.404 -8.399 4.107 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.544 -6.316 5.456 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -7.258 -7.381 5.989 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.740 -5.969 4.372 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.037 -4.792 4.439 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.267 -5.783 6.677 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -5.579 -4.133 6.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -6.783 -4.440 8.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -7.954 -4.538 6.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -7.387 -5.953 7.664 1.00 0.00 H new TER 669 LYS A 42