USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=9 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 18 HIS :FLIP no HD1:sc= 0.173 F(o=-4.9,f=-2.5) USER MOD Set 1.2: A 37 GLN :FLIP amide:sc= -2.71! C(o=-4.3!,f=-2.5!) USER MOD Single : A 1 PHE N :NH3+ -178:sc= 1.17 (180deg=1.05) USER MOD Single : A 3 GLN : amide:sc= -1.82 K(o=-1.8,f=-11!) USER MOD Single : A 4 HIS : no HE2:sc= -11.4! C(o=-11!,f=-14!) USER MOD Single : A 11 SER OG : rot -169:sc= -0.224 USER MOD Single : A 13 ASN :FLIP amide:sc= -0.251 F(o=-3!,f=-0.25) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot -14:sc= -0.892! 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 34 ASN : amide:sc= 0 X(o=0,f=-0.0035) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 154:sc= -0.381 (180deg=-2.16!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 0.954 24.005 -0.371 1.00 0.00 N ATOM 2 CA PHE A 1 1.092 22.743 0.403 1.00 0.00 C ATOM 3 C PHE A 1 2.391 22.022 0.056 1.00 0.00 C ATOM 4 O PHE A 1 3.300 22.608 -0.532 1.00 0.00 O ATOM 5 CB PHE A 1 -0.107 21.847 0.090 1.00 0.00 C ATOM 6 CG PHE A 1 -1.355 22.610 -0.252 1.00 0.00 C ATOM 7 CD1 PHE A 1 -1.713 23.737 0.470 1.00 0.00 C ATOM 8 CD2 PHE A 1 -2.170 22.199 -1.295 1.00 0.00 C ATOM 9 CE1 PHE A 1 -2.862 24.440 0.158 1.00 0.00 C ATOM 10 CE2 PHE A 1 -3.318 22.898 -1.612 1.00 0.00 C ATOM 11 CZ PHE A 1 -3.665 24.020 -0.885 1.00 0.00 C ATOM 0 H1 PHE A 1 0.078 24.491 -0.090 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.769 24.621 -0.178 1.00 0.00 H new ATOM 0 H3 PHE A 1 0.918 23.787 -1.387 1.00 0.00 H new ATOM 0 HA PHE A 1 1.120 22.977 1.467 1.00 0.00 H new ATOM 0 HB2 PHE A 1 0.148 21.191 -0.743 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -0.306 21.207 0.950 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -1.088 24.070 1.285 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -1.904 21.322 -1.866 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -3.131 25.316 0.729 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -3.944 22.568 -2.428 1.00 0.00 H new ATOM 0 HZ PHE A 1 -4.562 24.568 -1.131 1.00 0.00 H new ATOM 23 N VAL A 2 2.470 20.748 0.423 1.00 0.00 N ATOM 24 CA VAL A 2 3.655 19.946 0.152 1.00 0.00 C ATOM 25 C VAL A 2 3.290 18.481 -0.061 1.00 0.00 C ATOM 26 O VAL A 2 3.970 17.582 0.434 1.00 0.00 O ATOM 27 CB VAL A 2 4.679 20.046 1.299 1.00 0.00 C ATOM 28 CG1 VAL A 2 6.088 20.189 0.747 1.00 0.00 C ATOM 29 CG2 VAL A 2 4.337 21.210 2.218 1.00 0.00 C ATOM 0 H VAL A 2 1.726 20.249 0.910 1.00 0.00 H new ATOM 0 HA VAL A 2 4.103 20.344 -0.759 1.00 0.00 H new ATOM 0 HB VAL A 2 4.635 19.126 1.882 1.00 0.00 H new ATOM 0 HG11 VAL A 2 6.797 20.258 1.572 1.00 0.00 H new ATOM 0 HG12 VAL A 2 6.328 19.320 0.134 1.00 0.00 H new ATOM 0 HG13 VAL A 2 6.151 21.091 0.138 1.00 0.00 H new ATOM 0 HG21 VAL A 2 5.070 21.266 3.022 1.00 0.00 H new ATOM 0 HG22 VAL A 2 4.351 22.139 1.649 1.00 0.00 H new ATOM 0 HG23 VAL A 2 3.344 21.059 2.642 1.00 0.00 H new ATOM 39 N GLN A 3 2.210 18.249 -0.800 1.00 0.00 N ATOM 40 CA GLN A 3 1.752 16.892 -1.079 1.00 0.00 C ATOM 41 C GLN A 3 2.930 15.963 -1.347 1.00 0.00 C ATOM 42 O GLN A 3 3.704 16.177 -2.281 1.00 0.00 O ATOM 43 CB GLN A 3 0.801 16.889 -2.278 1.00 0.00 C ATOM 44 CG GLN A 3 -0.615 16.465 -1.929 1.00 0.00 C ATOM 45 CD GLN A 3 -0.665 15.127 -1.218 1.00 0.00 C ATOM 46 OE1 GLN A 3 0.369 14.535 -0.912 1.00 0.00 O ATOM 47 NE2 GLN A 3 -1.873 14.644 -0.950 1.00 0.00 N ATOM 0 H GLN A 3 1.636 18.982 -1.216 1.00 0.00 H new ATOM 0 HA GLN A 3 1.220 16.528 -0.200 1.00 0.00 H new ATOM 0 HB2 GLN A 3 0.775 17.888 -2.714 1.00 0.00 H new ATOM 0 HB3 GLN A 3 1.195 16.218 -3.042 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -1.072 17.226 -1.296 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -1.209 16.410 -2.841 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -2.704 15.169 -1.222 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -1.970 13.748 -0.472 1.00 0.00 H new ATOM 56 N HIS A 4 3.062 14.930 -0.522 1.00 0.00 N ATOM 57 CA HIS A 4 4.147 13.966 -0.670 1.00 0.00 C ATOM 58 C HIS A 4 3.601 12.556 -0.868 1.00 0.00 C ATOM 59 O HIS A 4 3.853 11.920 -1.892 1.00 0.00 O ATOM 60 CB HIS A 4 5.060 14.005 0.556 1.00 0.00 C ATOM 61 CG HIS A 4 5.843 12.744 0.760 1.00 0.00 C ATOM 62 ND1 HIS A 4 6.657 12.532 1.853 1.00 0.00 N ATOM 63 CD2 HIS A 4 5.935 11.625 0.003 1.00 0.00 C ATOM 64 CE1 HIS A 4 7.216 11.339 1.758 1.00 0.00 C ATOM 65 NE2 HIS A 4 6.794 10.768 0.646 1.00 0.00 N ATOM 0 H HIS A 4 2.431 14.738 0.256 1.00 0.00 H new ATOM 0 HA HIS A 4 4.724 14.238 -1.554 1.00 0.00 H new ATOM 0 HB2 HIS A 4 5.752 14.841 0.457 1.00 0.00 H new ATOM 0 HB3 HIS A 4 4.456 14.195 1.443 1.00 0.00 H new ATOM 0 HD1 HIS A 4 6.804 13.193 2.616 1.00 0.00 H new ATOM 0 HD2 HIS A 4 5.427 11.441 -0.932 1.00 0.00 H new ATOM 0 HE1 HIS A 4 7.902 10.905 2.470 1.00 0.00 H new ATOM 74 N ARG A 5 2.854 12.071 0.119 1.00 0.00 N ATOM 75 CA ARG A 5 2.275 10.734 0.054 1.00 0.00 C ATOM 76 C ARG A 5 0.816 10.793 -0.390 1.00 0.00 C ATOM 77 O ARG A 5 -0.027 11.379 0.287 1.00 0.00 O ATOM 78 CB ARG A 5 2.379 10.044 1.414 1.00 0.00 C ATOM 79 CG ARG A 5 3.089 8.701 1.362 1.00 0.00 C ATOM 80 CD ARG A 5 4.405 8.796 0.609 1.00 0.00 C ATOM 81 NE ARG A 5 5.533 8.350 1.422 1.00 0.00 N ATOM 82 CZ ARG A 5 6.706 7.984 0.916 1.00 0.00 C ATOM 83 NH1 ARG A 5 6.902 8.013 -0.396 1.00 0.00 N ATOM 84 NH2 ARG A 5 7.684 7.591 1.719 1.00 0.00 N ATOM 0 H ARG A 5 2.636 12.584 0.973 1.00 0.00 H new ATOM 0 HA ARG A 5 2.836 10.158 -0.682 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.909 10.699 2.105 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.376 9.900 1.817 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.274 8.346 2.376 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.445 7.966 0.880 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.349 8.192 -0.296 1.00 0.00 H new ATOM 0 HD3 ARG A 5 4.569 9.827 0.295 1.00 0.00 H new ATOM 0 HE ARG A 5 5.414 8.318 2.435 1.00 0.00 H new ATOM 0 HH11 ARG A 5 6.152 8.316 -1.017 1.00 0.00 H new ATOM 0 HH12 ARG A 5 7.803 7.732 -0.783 1.00 0.00 H new ATOM 0 HH21 ARG A 5 7.537 7.569 2.728 1.00 0.00 H new ATOM 0 HH22 ARG A 5 8.583 7.311 1.328 1.00 0.00 H new ATOM 98 N PRO A 6 0.504 10.178 -1.541 1.00 0.00 N ATOM 99 CA PRO A 6 -0.857 10.155 -2.084 1.00 0.00 C ATOM 100 C PRO A 6 -1.883 9.680 -1.059 1.00 0.00 C ATOM 101 O PRO A 6 -2.332 10.453 -0.214 1.00 0.00 O ATOM 102 CB PRO A 6 -0.760 9.162 -3.244 1.00 0.00 C ATOM 103 CG PRO A 6 0.670 9.206 -3.659 1.00 0.00 C ATOM 104 CD PRO A 6 1.459 9.459 -2.403 1.00 0.00 C ATOM 0 HA PRO A 6 -1.193 11.148 -2.383 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.051 8.159 -2.932 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -1.420 9.445 -4.064 1.00 0.00 H new ATOM 0 HG2 PRO A 6 0.970 8.268 -4.126 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.839 9.995 -4.392 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.793 8.529 -1.944 1.00 0.00 H new ATOM 0 HD3 PRO A 6 2.350 10.055 -2.601 1.00 0.00 H new ATOM 112 N ARG A 7 -2.250 8.404 -1.141 1.00 0.00 N ATOM 113 CA ARG A 7 -3.224 7.830 -0.219 1.00 0.00 C ATOM 114 C ARG A 7 -2.610 6.688 0.585 1.00 0.00 C ATOM 115 O ARG A 7 -1.734 5.972 0.099 1.00 0.00 O ATOM 116 CB ARG A 7 -4.450 7.327 -0.984 1.00 0.00 C ATOM 117 CG ARG A 7 -4.197 7.108 -2.466 1.00 0.00 C ATOM 118 CD ARG A 7 -5.462 6.669 -3.186 1.00 0.00 C ATOM 119 NE ARG A 7 -6.667 7.144 -2.511 1.00 0.00 N ATOM 120 CZ ARG A 7 -7.882 7.089 -3.048 1.00 0.00 C ATOM 121 NH1 ARG A 7 -8.051 6.580 -4.261 1.00 0.00 N ATOM 122 NH2 ARG A 7 -8.929 7.543 -2.371 1.00 0.00 N ATOM 0 H ARG A 7 -1.888 7.750 -1.835 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.532 8.613 0.474 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.786 6.390 -0.539 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.261 8.045 -0.865 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.823 8.029 -2.913 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.422 6.353 -2.597 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.447 7.046 -4.209 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.486 5.581 -3.247 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.571 7.540 -1.576 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.248 6.230 -4.784 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.984 6.539 -4.671 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.802 7.935 -1.438 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.861 7.500 -2.784 1.00 0.00 H new ATOM 136 N ASP A 8 -3.077 6.527 1.819 1.00 0.00 N ATOM 137 CA ASP A 8 -2.584 5.484 2.698 1.00 0.00 C ATOM 138 C ASP A 8 -3.050 4.107 2.236 1.00 0.00 C ATOM 139 O ASP A 8 -3.560 3.954 1.128 1.00 0.00 O ATOM 140 CB ASP A 8 -3.071 5.751 4.117 1.00 0.00 C ATOM 141 CG ASP A 8 -3.982 6.961 4.195 1.00 0.00 C ATOM 142 OD1 ASP A 8 -5.155 6.848 3.783 1.00 0.00 O ATOM 143 OD2 ASP A 8 -3.520 8.021 4.668 1.00 0.00 O ATOM 0 H ASP A 8 -3.803 7.114 2.231 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.494 5.493 2.673 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -3.603 4.874 4.487 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.212 5.903 4.771 1.00 0.00 H new ATOM 148 N CYS A 9 -2.870 3.111 3.097 1.00 0.00 N ATOM 149 CA CYS A 9 -3.268 1.743 2.788 1.00 0.00 C ATOM 150 C CYS A 9 -4.470 1.321 3.625 1.00 0.00 C ATOM 151 O CYS A 9 -5.449 0.789 3.105 1.00 0.00 O ATOM 152 CB CYS A 9 -2.105 0.789 3.052 1.00 0.00 C ATOM 153 SG CYS A 9 -2.575 -0.972 3.058 1.00 0.00 S ATOM 0 H CYS A 9 -2.449 3.227 4.019 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.545 1.701 1.735 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.339 0.947 2.292 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.656 1.038 4.014 1.00 0.00 H new ATOM 158 N GLU A 10 -4.377 1.549 4.929 1.00 0.00 N ATOM 159 CA GLU A 10 -5.445 1.183 5.852 1.00 0.00 C ATOM 160 C GLU A 10 -6.680 2.063 5.663 1.00 0.00 C ATOM 161 O GLU A 10 -7.801 1.636 5.936 1.00 0.00 O ATOM 162 CB GLU A 10 -4.950 1.285 7.295 1.00 0.00 C ATOM 163 CG GLU A 10 -5.137 0.007 8.095 1.00 0.00 C ATOM 164 CD GLU A 10 -5.561 0.271 9.527 1.00 0.00 C ATOM 165 OE1 GLU A 10 -4.672 0.424 10.391 1.00 0.00 O ATOM 166 OE2 GLU A 10 -6.782 0.326 9.784 1.00 0.00 O ATOM 0 H GLU A 10 -3.570 1.987 5.373 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.731 0.153 5.636 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.892 1.549 7.289 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.478 2.097 7.795 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.887 -0.616 7.607 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.204 -0.557 8.094 1.00 0.00 H new ATOM 173 N SER A 11 -6.470 3.289 5.194 1.00 0.00 N ATOM 174 CA SER A 11 -7.573 4.219 4.976 1.00 0.00 C ATOM 175 C SER A 11 -8.362 3.834 3.734 1.00 0.00 C ATOM 176 O SER A 11 -9.324 4.506 3.360 1.00 0.00 O ATOM 177 CB SER A 11 -7.044 5.648 4.838 1.00 0.00 C ATOM 178 OG SER A 11 -6.240 6.004 5.948 1.00 0.00 O ATOM 0 H SER A 11 -5.550 3.661 4.958 1.00 0.00 H new ATOM 0 HA SER A 11 -8.237 4.169 5.839 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.462 5.737 3.921 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.880 6.342 4.753 1.00 0.00 H new ATOM 0 HG SER A 11 -6.058 6.967 5.925 1.00 0.00 H new ATOM 184 N ILE A 12 -7.945 2.749 3.096 1.00 0.00 N ATOM 185 CA ILE A 12 -8.599 2.266 1.893 1.00 0.00 C ATOM 186 C ILE A 12 -9.054 0.823 2.063 1.00 0.00 C ATOM 187 O ILE A 12 -9.558 0.202 1.126 1.00 0.00 O ATOM 188 CB ILE A 12 -7.650 2.350 0.693 1.00 0.00 C ATOM 189 CG1 ILE A 12 -6.212 2.085 1.136 1.00 0.00 C ATOM 190 CG2 ILE A 12 -7.758 3.712 0.028 1.00 0.00 C ATOM 191 CD1 ILE A 12 -5.677 3.127 2.094 1.00 0.00 C ATOM 0 H ILE A 12 -7.150 2.185 3.396 1.00 0.00 H new ATOM 0 HA ILE A 12 -9.469 2.898 1.716 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.936 1.588 -0.032 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -6.161 1.105 1.611 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -5.570 2.047 0.256 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.078 3.756 -0.823 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.780 3.869 -0.316 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.493 4.489 0.745 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.652 2.877 2.368 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.697 4.106 1.615 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -6.297 3.149 2.990 1.00 0.00 H new ATOM 203 N ASN A 13 -8.868 0.298 3.266 1.00 0.00 N ATOM 204 CA ASN A 13 -9.251 -1.074 3.574 1.00 0.00 C ATOM 205 C ASN A 13 -8.193 -2.059 3.084 1.00 0.00 C ATOM 206 O ASN A 13 -8.516 -3.119 2.550 1.00 0.00 O ATOM 207 CB ASN A 13 -10.602 -1.402 2.936 1.00 0.00 C ATOM 208 CG ASN A 13 -11.370 -2.451 3.717 1.00 0.00 C ATOM 209 OD1 ASN A 13 -10.947 -2.697 4.951 1.00 0.00 O flip ATOM 210 ND2 ASN A 13 -12.331 -3.034 3.215 1.00 0.00 N flip ATOM 0 H ASN A 13 -8.452 0.804 4.048 1.00 0.00 H new ATOM 0 HA ASN A 13 -9.334 -1.167 4.657 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -11.200 -0.493 2.869 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -10.444 -1.755 1.917 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -12.621 -2.813 2.263 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -12.837 -3.738 3.752 1.00 0.00 H new ATOM 217 N GLY A 14 -6.927 -1.700 3.275 1.00 0.00 N ATOM 218 CA GLY A 14 -5.839 -2.563 2.853 1.00 0.00 C ATOM 219 C GLY A 14 -4.929 -2.942 4.004 1.00 0.00 C ATOM 220 O GLY A 14 -5.004 -2.352 5.082 1.00 0.00 O ATOM 0 H GLY A 14 -6.635 -0.827 3.714 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.249 -3.467 2.403 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.256 -2.059 2.082 1.00 0.00 H new ATOM 224 N VAL A 15 -4.066 -3.926 3.779 1.00 0.00 N ATOM 225 CA VAL A 15 -3.141 -4.375 4.810 1.00 0.00 C ATOM 226 C VAL A 15 -1.733 -3.858 4.545 1.00 0.00 C ATOM 227 O VAL A 15 -1.373 -3.565 3.406 1.00 0.00 O ATOM 228 CB VAL A 15 -3.110 -5.911 4.906 1.00 0.00 C ATOM 229 CG1 VAL A 15 -2.521 -6.514 3.643 1.00 0.00 C ATOM 230 CG2 VAL A 15 -2.327 -6.354 6.132 1.00 0.00 C ATOM 0 H VAL A 15 -3.988 -4.426 2.894 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.498 -3.971 5.757 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.134 -6.270 5.008 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.508 -7.600 3.730 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.129 -6.226 2.785 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.503 -6.149 3.506 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.316 -7.443 6.183 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.304 -5.984 6.064 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.799 -5.954 7.029 1.00 0.00 H new ATOM 240 N CYS A 16 -0.943 -3.738 5.605 1.00 0.00 N ATOM 241 CA CYS A 16 0.422 -3.247 5.485 1.00 0.00 C ATOM 242 C CYS A 16 1.432 -4.379 5.647 1.00 0.00 C ATOM 243 O CYS A 16 1.968 -4.594 6.733 1.00 0.00 O ATOM 244 CB CYS A 16 0.682 -2.160 6.528 1.00 0.00 C ATOM 245 SG CYS A 16 0.789 -0.478 5.837 1.00 0.00 S ATOM 0 H CYS A 16 -1.225 -3.974 6.556 1.00 0.00 H new ATOM 0 HA CYS A 16 0.543 -2.825 4.487 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.115 -2.186 7.271 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.612 -2.387 7.050 1.00 0.00 H new ATOM 250 N ARG A 17 1.686 -5.097 4.558 1.00 0.00 N ATOM 251 CA ARG A 17 2.635 -6.204 4.578 1.00 0.00 C ATOM 252 C ARG A 17 3.970 -5.782 3.973 1.00 0.00 C ATOM 253 O ARG A 17 4.269 -4.592 3.879 1.00 0.00 O ATOM 254 CB ARG A 17 2.069 -7.403 3.814 1.00 0.00 C ATOM 255 CG ARG A 17 2.221 -8.723 4.553 1.00 0.00 C ATOM 256 CD ARG A 17 0.870 -9.354 4.852 1.00 0.00 C ATOM 257 NE ARG A 17 0.565 -9.344 6.279 1.00 0.00 N ATOM 258 CZ ARG A 17 1.454 -9.629 7.225 1.00 0.00 C ATOM 259 NH1 ARG A 17 2.698 -9.943 6.895 1.00 0.00 N ATOM 260 NH2 ARG A 17 1.099 -9.599 8.503 1.00 0.00 N ATOM 0 H ARG A 17 1.248 -4.932 3.651 1.00 0.00 H new ATOM 0 HA ARG A 17 2.801 -6.492 5.616 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.012 -7.229 3.613 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.569 -7.477 2.849 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.820 -9.409 3.954 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.761 -8.559 5.485 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.091 -8.816 4.311 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.861 -10.381 4.487 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.384 -9.105 6.567 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.975 -9.966 5.914 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.379 -10.161 7.622 1.00 0.00 H new ATOM 0 HH21 ARG A 17 0.142 -9.357 8.761 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.783 -9.818 9.228 1.00 0.00 H new ATOM 274 N HIS A 18 4.768 -6.763 3.566 1.00 0.00 N ATOM 275 CA HIS A 18 6.069 -6.491 2.973 1.00 0.00 C ATOM 276 C HIS A 18 5.960 -6.346 1.460 1.00 0.00 C ATOM 277 O HIS A 18 5.218 -7.080 0.807 1.00 0.00 O ATOM 278 CB HIS A 18 7.053 -7.607 3.319 1.00 0.00 C ATOM 279 CG HIS A 18 8.254 -7.130 4.076 1.00 0.00 C ATOM 280 ND1 HIS A 18 8.408 -6.088 4.926 1.00 0.00 N flip ATOM 281 CD2 HIS A 18 9.485 -7.747 4.001 1.00 0.00 C flip ATOM 282 CE1 HIS A 18 9.716 -6.094 5.344 1.00 0.00 C flip ATOM 283 NE2 HIS A 18 10.345 -7.104 4.774 1.00 0.00 N flip ATOM 0 H HIS A 18 4.535 -7.754 3.637 1.00 0.00 H new ATOM 0 HA HIS A 18 6.436 -5.550 3.384 1.00 0.00 H new ATOM 0 HB2 HIS A 18 6.538 -8.365 3.910 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.381 -8.090 2.398 1.00 0.00 H new ATOM 0 HD2 HIS A 18 9.712 -8.619 3.405 1.00 0.00 H new ATOM 0 HE1 HIS A 18 10.159 -5.386 6.029 1.00 0.00 H new ATOM 0 HE2 HIS A 18 11.327 -7.348 4.907 1.00 0.00 H new ATOM 292 N LYS A 19 6.708 -5.397 0.911 1.00 0.00 N ATOM 293 CA LYS A 19 6.702 -5.154 -0.526 1.00 0.00 C ATOM 294 C LYS A 19 7.383 -6.297 -1.269 1.00 0.00 C ATOM 295 O LYS A 19 7.603 -6.223 -2.478 1.00 0.00 O ATOM 296 CB LYS A 19 7.403 -3.832 -0.843 1.00 0.00 C ATOM 297 CG LYS A 19 8.613 -3.559 0.036 1.00 0.00 C ATOM 298 CD LYS A 19 9.715 -2.851 -0.735 1.00 0.00 C ATOM 299 CE LYS A 19 11.017 -3.635 -0.692 1.00 0.00 C ATOM 300 NZ LYS A 19 11.945 -3.115 0.350 1.00 0.00 N ATOM 0 H LYS A 19 7.327 -4.783 1.440 1.00 0.00 H new ATOM 0 HA LYS A 19 5.665 -5.094 -0.858 1.00 0.00 H new ATOM 0 HB2 LYS A 19 7.717 -3.838 -1.887 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.690 -3.016 -0.729 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.314 -2.949 0.888 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.993 -4.499 0.435 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.405 -2.714 -1.771 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.873 -1.857 -0.316 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.802 -4.685 -0.495 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.502 -3.587 -1.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.820 -3.676 0.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.171 -2.120 0.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.493 -3.185 1.284 1.00 0.00 H new ATOM 314 N ASP A 20 7.712 -7.356 -0.536 1.00 0.00 N ATOM 315 CA ASP A 20 8.367 -8.519 -1.121 1.00 0.00 C ATOM 316 C ASP A 20 7.719 -9.809 -0.630 1.00 0.00 C ATOM 317 O ASP A 20 8.330 -10.877 -0.665 1.00 0.00 O ATOM 318 CB ASP A 20 9.857 -8.520 -0.777 1.00 0.00 C ATOM 319 CG ASP A 20 10.723 -8.929 -1.952 1.00 0.00 C ATOM 320 OD1 ASP A 20 10.901 -8.104 -2.873 1.00 0.00 O ATOM 321 OD2 ASP A 20 11.223 -10.074 -1.952 1.00 0.00 O ATOM 0 H ASP A 20 7.535 -7.432 0.466 1.00 0.00 H new ATOM 0 HA ASP A 20 8.253 -8.463 -2.204 1.00 0.00 H new ATOM 0 HB2 ASP A 20 10.150 -7.525 -0.443 1.00 0.00 H new ATOM 0 HB3 ASP A 20 10.034 -9.201 0.055 1.00 0.00 H new ATOM 326 N THR A 21 6.475 -9.702 -0.173 1.00 0.00 N ATOM 327 CA THR A 21 5.738 -10.855 0.324 1.00 0.00 C ATOM 328 C THR A 21 5.846 -12.022 -0.646 1.00 0.00 C ATOM 329 O THR A 21 6.908 -12.627 -0.791 1.00 0.00 O ATOM 330 CB THR A 21 4.269 -10.490 0.541 1.00 0.00 C ATOM 331 OG1 THR A 21 4.141 -9.129 0.913 1.00 0.00 O ATOM 332 CG2 THR A 21 3.599 -11.322 1.611 1.00 0.00 C ATOM 0 H THR A 21 5.956 -8.825 -0.137 1.00 0.00 H new ATOM 0 HA THR A 21 6.174 -11.155 1.277 1.00 0.00 H new ATOM 0 HB THR A 21 3.778 -10.687 -0.412 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.018 -8.777 1.173 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.559 -11.012 1.715 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.638 -12.375 1.331 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.116 -11.180 2.560 1.00 0.00 H new ATOM 340 N VAL A 22 4.739 -12.340 -1.308 1.00 0.00 N ATOM 341 CA VAL A 22 4.716 -13.440 -2.259 1.00 0.00 C ATOM 342 C VAL A 22 3.400 -13.489 -3.022 1.00 0.00 C ATOM 343 O VAL A 22 3.365 -13.296 -4.237 1.00 0.00 O ATOM 344 CB VAL A 22 4.950 -14.784 -1.541 1.00 0.00 C ATOM 345 CG1 VAL A 22 3.746 -15.707 -1.674 1.00 0.00 C ATOM 346 CG2 VAL A 22 6.199 -15.453 -2.079 1.00 0.00 C ATOM 0 H VAL A 22 3.849 -11.852 -1.203 1.00 0.00 H new ATOM 0 HA VAL A 22 5.521 -13.269 -2.973 1.00 0.00 H new ATOM 0 HB VAL A 22 5.088 -14.579 -0.479 1.00 0.00 H new ATOM 0 HG11 VAL A 22 3.947 -16.645 -1.156 1.00 0.00 H new ATOM 0 HG12 VAL A 22 2.871 -15.229 -1.233 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.557 -15.909 -2.728 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.354 -16.401 -1.564 1.00 0.00 H new ATOM 0 HG22 VAL A 22 6.083 -15.635 -3.147 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.059 -14.805 -1.912 1.00 0.00 H new ATOM 356 N ASN A 23 2.324 -13.761 -2.301 1.00 0.00 N ATOM 357 CA ASN A 23 1.005 -13.854 -2.901 1.00 0.00 C ATOM 358 C ASN A 23 0.002 -12.990 -2.143 1.00 0.00 C ATOM 359 O ASN A 23 -1.164 -13.356 -1.996 1.00 0.00 O ATOM 360 CB ASN A 23 0.549 -15.312 -2.910 1.00 0.00 C ATOM 361 CG ASN A 23 0.023 -15.747 -4.262 1.00 0.00 C ATOM 362 OD1 ASN A 23 -1.178 -15.689 -4.525 1.00 0.00 O ATOM 363 ND2 ASN A 23 0.927 -16.187 -5.130 1.00 0.00 N ATOM 0 H ASN A 23 2.340 -13.922 -1.294 1.00 0.00 H new ATOM 0 HA ASN A 23 1.059 -13.487 -3.926 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.384 -15.952 -2.626 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.229 -15.451 -2.159 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.636 -16.494 -6.058 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.912 -16.218 -4.869 1.00 0.00 H new ATOM 370 N CYS A 24 0.468 -11.841 -1.665 1.00 0.00 N ATOM 371 CA CYS A 24 -0.382 -10.918 -0.920 1.00 0.00 C ATOM 372 C CYS A 24 -0.766 -9.720 -1.783 1.00 0.00 C ATOM 373 O CYS A 24 -0.308 -8.602 -1.550 1.00 0.00 O ATOM 374 CB CYS A 24 0.338 -10.441 0.343 1.00 0.00 C ATOM 375 SG CYS A 24 -0.779 -9.972 1.704 1.00 0.00 S ATOM 0 H CYS A 24 1.431 -11.526 -1.780 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.292 -11.446 -0.635 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.003 -11.232 0.690 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.964 -9.585 0.090 1.00 0.00 H new ATOM 380 N ARG A 25 -1.613 -9.961 -2.779 1.00 0.00 N ATOM 381 CA ARG A 25 -2.059 -8.901 -3.675 1.00 0.00 C ATOM 382 C ARG A 25 -1.785 -7.528 -3.068 1.00 0.00 C ATOM 383 O ARG A 25 -2.211 -7.237 -1.950 1.00 0.00 O ATOM 384 CB ARG A 25 -3.551 -9.052 -3.976 1.00 0.00 C ATOM 385 CG ARG A 25 -3.855 -10.101 -5.034 1.00 0.00 C ATOM 386 CD ARG A 25 -2.785 -11.182 -5.071 1.00 0.00 C ATOM 387 NE ARG A 25 -3.292 -12.433 -5.629 1.00 0.00 N ATOM 388 CZ ARG A 25 -3.057 -12.832 -6.875 1.00 0.00 C ATOM 389 NH1 ARG A 25 -2.330 -12.079 -7.689 1.00 0.00 N ATOM 390 NH2 ARG A 25 -3.550 -13.985 -7.307 1.00 0.00 N ATOM 0 H ARG A 25 -2.004 -10.880 -2.985 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.499 -8.985 -4.607 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.074 -9.313 -3.056 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.946 -8.091 -4.305 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.825 -10.555 -4.830 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.925 -9.624 -6.011 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -1.940 -10.836 -5.666 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.413 -11.359 -4.062 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.858 -13.034 -5.029 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.950 -11.192 -7.359 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.151 -12.387 -8.645 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.110 -14.566 -6.683 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.369 -14.291 -8.263 1.00 0.00 H new ATOM 404 N GLU A 26 -1.071 -6.689 -3.812 1.00 0.00 N ATOM 405 CA GLU A 26 -0.739 -5.348 -3.345 1.00 0.00 C ATOM 406 C GLU A 26 -1.658 -4.306 -3.977 1.00 0.00 C ATOM 407 O GLU A 26 -2.197 -4.516 -5.063 1.00 0.00 O ATOM 408 CB GLU A 26 0.720 -5.022 -3.665 1.00 0.00 C ATOM 409 CG GLU A 26 0.916 -3.641 -4.271 1.00 0.00 C ATOM 410 CD GLU A 26 2.321 -3.432 -4.799 1.00 0.00 C ATOM 411 OE1 GLU A 26 2.782 -4.265 -5.607 1.00 0.00 O ATOM 412 OE2 GLU A 26 2.961 -2.433 -4.405 1.00 0.00 O ATOM 0 H GLU A 26 -0.712 -6.914 -4.740 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.882 -5.321 -2.265 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.309 -5.095 -2.751 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.108 -5.771 -4.355 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.202 -3.499 -5.082 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.698 -2.883 -3.518 1.00 0.00 H new ATOM 419 N ILE A 27 -1.830 -3.183 -3.286 1.00 0.00 N ATOM 420 CA ILE A 27 -2.680 -2.108 -3.772 1.00 0.00 C ATOM 421 C ILE A 27 -1.844 -0.953 -4.316 1.00 0.00 C ATOM 422 O ILE A 27 -1.526 -0.008 -3.594 1.00 0.00 O ATOM 423 CB ILE A 27 -3.604 -1.586 -2.657 1.00 0.00 C ATOM 424 CG1 ILE A 27 -4.773 -2.548 -2.441 1.00 0.00 C ATOM 425 CG2 ILE A 27 -4.110 -0.195 -2.996 1.00 0.00 C ATOM 426 CD1 ILE A 27 -5.709 -2.123 -1.330 1.00 0.00 C ATOM 0 H ILE A 27 -1.389 -2.996 -2.385 1.00 0.00 H new ATOM 0 HA ILE A 27 -3.290 -2.517 -4.577 1.00 0.00 H new ATOM 0 HB ILE A 27 -3.033 -1.526 -1.731 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -5.339 -2.633 -3.369 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.380 -3.539 -2.215 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.762 0.160 -2.198 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.264 0.484 -3.102 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.668 -0.229 -3.932 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.514 -2.852 -1.234 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.157 -2.065 -0.392 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.131 -1.145 -1.564 1.00 0.00 H new ATOM 438 N PHE A 28 -1.490 -1.043 -5.596 1.00 0.00 N ATOM 439 CA PHE A 28 -0.688 -0.013 -6.252 1.00 0.00 C ATOM 440 C PHE A 28 -1.376 1.343 -6.192 1.00 0.00 C ATOM 441 O PHE A 28 -1.067 2.241 -6.975 1.00 0.00 O ATOM 442 CB PHE A 28 -0.445 -0.392 -7.712 1.00 0.00 C ATOM 443 CG PHE A 28 -0.960 -1.756 -8.071 1.00 0.00 C ATOM 444 CD1 PHE A 28 -0.238 -2.893 -7.743 1.00 0.00 C ATOM 445 CD2 PHE A 28 -2.166 -1.901 -8.737 1.00 0.00 C ATOM 446 CE1 PHE A 28 -0.712 -4.149 -8.072 1.00 0.00 C ATOM 447 CE2 PHE A 28 -2.644 -3.154 -9.070 1.00 0.00 C ATOM 448 CZ PHE A 28 -1.916 -4.280 -8.737 1.00 0.00 C ATOM 0 H PHE A 28 -1.747 -1.822 -6.202 1.00 0.00 H new ATOM 0 HA PHE A 28 0.263 0.057 -5.724 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -0.921 0.348 -8.355 1.00 0.00 H new ATOM 0 HB3 PHE A 28 0.625 -0.351 -7.916 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.705 -2.796 -7.225 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -2.740 -1.024 -8.999 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -0.141 -5.028 -7.809 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -3.585 -3.253 -9.590 1.00 0.00 H new ATOM 0 HZ PHE A 28 -2.287 -5.261 -8.996 1.00 0.00 H new ATOM 458 N LEU A 29 -2.322 1.480 -5.276 1.00 0.00 N ATOM 459 CA LEU A 29 -3.067 2.718 -5.133 1.00 0.00 C ATOM 460 C LEU A 29 -2.905 3.308 -3.739 1.00 0.00 C ATOM 461 O LEU A 29 -2.775 4.521 -3.575 1.00 0.00 O ATOM 462 CB LEU A 29 -4.539 2.448 -5.417 1.00 0.00 C ATOM 463 CG LEU A 29 -4.855 2.118 -6.876 1.00 0.00 C ATOM 464 CD1 LEU A 29 -5.917 1.032 -6.959 1.00 0.00 C ATOM 465 CD2 LEU A 29 -5.306 3.367 -7.619 1.00 0.00 C ATOM 0 H LEU A 29 -2.591 0.747 -4.620 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.675 3.444 -5.846 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.870 1.620 -4.791 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.119 3.323 -5.122 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.947 1.746 -7.350 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -6.129 0.810 -8.005 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.556 0.131 -6.463 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.828 1.376 -6.469 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -5.527 3.114 -8.656 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.202 3.769 -7.145 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.513 4.114 -7.589 1.00 0.00 H new ATOM 477 N ALA A 30 -2.919 2.439 -2.740 1.00 0.00 N ATOM 478 CA ALA A 30 -2.781 2.862 -1.354 1.00 0.00 C ATOM 479 C ALA A 30 -1.352 2.676 -0.859 1.00 0.00 C ATOM 480 O ALA A 30 -0.642 1.774 -1.302 1.00 0.00 O ATOM 481 CB ALA A 30 -3.748 2.089 -0.473 1.00 0.00 C ATOM 0 H ALA A 30 -3.025 1.432 -2.864 1.00 0.00 H new ATOM 0 HA ALA A 30 -3.019 3.924 -1.299 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.636 2.413 0.562 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.770 2.275 -0.803 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -3.532 1.023 -0.544 1.00 0.00 H new ATOM 487 N ASP A 31 -0.939 3.536 0.066 1.00 0.00 N ATOM 488 CA ASP A 31 0.405 3.471 0.626 1.00 0.00 C ATOM 489 C ASP A 31 0.377 2.916 2.041 1.00 0.00 C ATOM 490 O ASP A 31 -0.689 2.764 2.637 1.00 0.00 O ATOM 491 CB ASP A 31 1.046 4.858 0.624 1.00 0.00 C ATOM 492 CG ASP A 31 1.419 5.321 -0.772 1.00 0.00 C ATOM 493 OD1 ASP A 31 2.239 4.641 -1.424 1.00 0.00 O ATOM 494 OD2 ASP A 31 0.890 6.363 -1.213 1.00 0.00 O ATOM 0 H ASP A 31 -1.517 4.287 0.444 1.00 0.00 H new ATOM 0 HA ASP A 31 0.999 2.801 0.004 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.356 5.575 1.069 1.00 0.00 H new ATOM 0 HB3 ASP A 31 1.938 4.844 1.250 1.00 0.00 H new ATOM 499 N CYS A 32 1.554 2.618 2.578 1.00 0.00 N ATOM 500 CA CYS A 32 1.655 2.084 3.925 1.00 0.00 C ATOM 501 C CYS A 32 2.015 3.188 4.906 1.00 0.00 C ATOM 502 O CYS A 32 1.638 4.345 4.720 1.00 0.00 O ATOM 503 CB CYS A 32 2.702 0.970 3.987 1.00 0.00 C ATOM 504 SG CYS A 32 1.999 -0.694 4.221 1.00 0.00 S ATOM 0 H CYS A 32 2.448 2.738 2.101 1.00 0.00 H new ATOM 0 HA CYS A 32 0.686 1.668 4.200 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.285 0.981 3.066 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.393 1.180 4.804 1.00 0.00 H new ATOM 509 N TYR A 33 2.731 2.822 5.955 1.00 0.00 N ATOM 510 CA TYR A 33 3.126 3.773 6.970 1.00 0.00 C ATOM 511 C TYR A 33 4.515 3.449 7.499 1.00 0.00 C ATOM 512 O TYR A 33 5.108 4.222 8.252 1.00 0.00 O ATOM 513 CB TYR A 33 2.119 3.726 8.103 1.00 0.00 C ATOM 514 CG TYR A 33 1.035 4.772 7.991 1.00 0.00 C ATOM 515 CD1 TYR A 33 1.296 6.106 8.275 1.00 0.00 C ATOM 516 CD2 TYR A 33 -0.252 4.424 7.598 1.00 0.00 C ATOM 517 CE1 TYR A 33 0.306 7.063 8.173 1.00 0.00 C ATOM 518 CE2 TYR A 33 -1.248 5.376 7.494 1.00 0.00 C ATOM 519 CZ TYR A 33 -0.964 6.695 7.783 1.00 0.00 C ATOM 520 OH TYR A 33 -1.953 7.646 7.679 1.00 0.00 O ATOM 0 H TYR A 33 3.050 1.868 6.123 1.00 0.00 H new ATOM 0 HA TYR A 33 3.153 4.772 6.535 1.00 0.00 H new ATOM 0 HB2 TYR A 33 1.658 2.738 8.128 1.00 0.00 H new ATOM 0 HB3 TYR A 33 2.643 3.857 9.050 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.289 6.400 8.581 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.477 3.393 7.370 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.526 8.096 8.398 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.243 5.089 7.188 1.00 0.00 H new ATOM 0 HH TYR A 33 -2.788 7.220 7.392 1.00 0.00 H new ATOM 530 N ASN A 34 5.017 2.291 7.102 1.00 0.00 N ATOM 531 CA ASN A 34 6.325 1.827 7.526 1.00 0.00 C ATOM 532 C ASN A 34 7.412 2.313 6.576 1.00 0.00 C ATOM 533 O ASN A 34 8.593 2.338 6.925 1.00 0.00 O ATOM 534 CB ASN A 34 6.326 0.304 7.572 1.00 0.00 C ATOM 535 CG ASN A 34 5.820 -0.241 8.890 1.00 0.00 C ATOM 536 OD1 ASN A 34 6.443 -0.056 9.936 1.00 0.00 O ATOM 537 ND2 ASN A 34 4.680 -0.919 8.844 1.00 0.00 N ATOM 0 H ASN A 34 4.529 1.648 6.478 1.00 0.00 H new ATOM 0 HA ASN A 34 6.534 2.231 8.517 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.705 -0.080 6.762 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.339 -0.060 7.398 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.285 -1.312 9.699 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.198 -1.047 7.954 1.00 0.00 H new ATOM 544 N ASP A 35 7.005 2.690 5.373 1.00 0.00 N ATOM 545 CA ASP A 35 7.940 3.168 4.362 1.00 0.00 C ATOM 546 C ASP A 35 8.560 1.996 3.611 1.00 0.00 C ATOM 547 O ASP A 35 9.086 2.157 2.509 1.00 0.00 O ATOM 548 CB ASP A 35 9.038 4.015 5.010 1.00 0.00 C ATOM 549 CG ASP A 35 8.846 5.498 4.763 1.00 0.00 C ATOM 550 OD1 ASP A 35 8.102 6.138 5.537 1.00 0.00 O ATOM 551 OD2 ASP A 35 9.439 6.020 3.795 1.00 0.00 O ATOM 0 H ASP A 35 6.031 2.674 5.071 1.00 0.00 H new ATOM 0 HA ASP A 35 7.391 3.786 3.652 1.00 0.00 H new ATOM 0 HB2 ASP A 35 9.052 3.827 6.084 1.00 0.00 H new ATOM 0 HB3 ASP A 35 10.008 3.707 4.620 1.00 0.00 H new ATOM 556 N GLY A 36 8.487 0.816 4.216 1.00 0.00 N ATOM 557 CA GLY A 36 9.036 -0.374 3.595 1.00 0.00 C ATOM 558 C GLY A 36 7.980 -1.434 3.354 1.00 0.00 C ATOM 559 O GLY A 36 8.266 -2.491 2.791 1.00 0.00 O ATOM 0 H GLY A 36 8.056 0.662 5.128 1.00 0.00 H new ATOM 0 HA2 GLY A 36 9.501 -0.105 2.647 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.821 -0.784 4.230 1.00 0.00 H new ATOM 563 N GLN A 37 6.754 -1.148 3.783 1.00 0.00 N ATOM 564 CA GLN A 37 5.647 -2.081 3.614 1.00 0.00 C ATOM 565 C GLN A 37 4.634 -1.538 2.610 1.00 0.00 C ATOM 566 O GLN A 37 4.470 -0.326 2.475 1.00 0.00 O ATOM 567 CB GLN A 37 4.963 -2.343 4.957 1.00 0.00 C ATOM 568 CG GLN A 37 5.894 -2.922 6.011 1.00 0.00 C ATOM 569 CD GLN A 37 5.322 -4.155 6.681 1.00 0.00 C ATOM 570 OE1 GLN A 37 4.093 -4.046 7.173 1.00 0.00 O flip ATOM 571 NE2 GLN A 37 5.977 -5.195 6.755 1.00 0.00 N flip ATOM 0 H GLN A 37 6.503 -0.277 4.250 1.00 0.00 H new ATOM 0 HA GLN A 37 6.047 -3.020 3.231 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.542 -1.409 5.329 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.130 -3.029 4.803 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.848 -3.174 5.548 1.00 0.00 H new ATOM 0 HG3 GLN A 37 6.097 -2.164 6.767 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.918 -5.234 6.363 1.00 0.00 H new ATOM 0 HE22 GLN A 37 5.579 -6.017 7.208 1.00 0.00 H new ATOM 580 N LYS A 38 3.960 -2.441 1.908 1.00 0.00 N ATOM 581 CA LYS A 38 2.966 -2.048 0.916 1.00 0.00 C ATOM 582 C LYS A 38 1.572 -2.518 1.319 1.00 0.00 C ATOM 583 O LYS A 38 1.396 -3.159 2.355 1.00 0.00 O ATOM 584 CB LYS A 38 3.329 -2.619 -0.456 1.00 0.00 C ATOM 585 CG LYS A 38 3.997 -3.982 -0.389 1.00 0.00 C ATOM 586 CD LYS A 38 3.438 -4.927 -1.440 1.00 0.00 C ATOM 587 CE LYS A 38 4.398 -5.095 -2.606 1.00 0.00 C ATOM 588 NZ LYS A 38 4.300 -6.450 -3.216 1.00 0.00 N ATOM 0 H LYS A 38 4.083 -3.449 2.007 1.00 0.00 H new ATOM 0 HA LYS A 38 2.960 -0.959 0.862 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.424 -2.696 -1.059 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.994 -1.922 -0.966 1.00 0.00 H new ATOM 0 HG2 LYS A 38 5.071 -3.870 -0.534 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.852 -4.411 0.602 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.239 -5.899 -0.988 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.485 -4.544 -1.805 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.185 -4.340 -3.363 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.419 -4.924 -2.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.971 -6.524 -4.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 4.528 -7.170 -2.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 3.333 -6.604 -3.566 1.00 0.00 H new ATOM 602 N CYS A 39 0.586 -2.191 0.490 1.00 0.00 N ATOM 603 CA CYS A 39 -0.795 -2.574 0.753 1.00 0.00 C ATOM 604 C CYS A 39 -1.113 -3.934 0.140 1.00 0.00 C ATOM 605 O CYS A 39 -0.611 -4.277 -0.930 1.00 0.00 O ATOM 606 CB CYS A 39 -1.750 -1.519 0.194 1.00 0.00 C ATOM 607 SG CYS A 39 -3.267 -1.294 1.177 1.00 0.00 S ATOM 0 H CYS A 39 0.719 -1.661 -0.371 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.926 -2.644 1.833 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.225 -0.566 0.132 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.027 -1.797 -0.823 1.00 0.00 H new ATOM 612 N CYS A 40 -1.955 -4.703 0.823 1.00 0.00 N ATOM 613 CA CYS A 40 -2.349 -6.021 0.344 1.00 0.00 C ATOM 614 C CYS A 40 -3.826 -6.276 0.620 1.00 0.00 C ATOM 615 O CYS A 40 -4.273 -6.213 1.765 1.00 0.00 O ATOM 616 CB CYS A 40 -1.499 -7.107 1.006 1.00 0.00 C ATOM 617 SG CYS A 40 -2.165 -8.792 0.808 1.00 0.00 S ATOM 0 H CYS A 40 -2.378 -4.434 1.712 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.186 -6.053 -0.733 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.493 -7.073 0.587 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.409 -6.886 2.069 1.00 0.00 H new ATOM 622 N ARG A 41 -4.581 -6.563 -0.434 1.00 0.00 N ATOM 623 CA ARG A 41 -6.009 -6.826 -0.300 1.00 0.00 C ATOM 624 C ARG A 41 -6.296 -7.615 0.974 1.00 0.00 C ATOM 625 O ARG A 41 -6.472 -8.833 0.933 1.00 0.00 O ATOM 626 CB ARG A 41 -6.524 -7.596 -1.516 1.00 0.00 C ATOM 627 CG ARG A 41 -6.968 -6.701 -2.661 1.00 0.00 C ATOM 628 CD ARG A 41 -6.917 -7.433 -3.993 1.00 0.00 C ATOM 629 NE ARG A 41 -5.887 -6.892 -4.874 1.00 0.00 N ATOM 630 CZ ARG A 41 -6.015 -6.814 -6.194 1.00 0.00 C ATOM 631 NH1 ARG A 41 -7.124 -7.242 -6.781 1.00 0.00 N ATOM 632 NH2 ARG A 41 -5.033 -6.310 -6.929 1.00 0.00 N ATOM 0 H ARG A 41 -4.229 -6.619 -1.390 1.00 0.00 H new ATOM 0 HA ARG A 41 -6.527 -5.869 -0.240 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -5.739 -8.264 -1.871 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.362 -8.223 -1.210 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -7.983 -6.349 -2.477 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -6.328 -5.820 -2.704 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -6.725 -8.492 -3.818 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -7.888 -7.362 -4.483 1.00 0.00 H new ATOM 0 HE ARG A 41 -5.021 -6.555 -4.453 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -7.881 -7.632 -6.219 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -7.221 -7.181 -7.795 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -4.178 -5.981 -6.481 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -5.133 -6.251 -7.942 1.00 0.00 H new ATOM 646 N LYS A 42 -6.339 -6.913 2.103 1.00 0.00 N ATOM 647 CA LYS A 42 -6.602 -7.544 3.393 1.00 0.00 C ATOM 648 C LYS A 42 -6.978 -9.013 3.219 1.00 0.00 C ATOM 649 O LYS A 42 -8.173 -9.294 2.990 1.00 0.00 O ATOM 650 CB LYS A 42 -7.722 -6.805 4.127 1.00 0.00 C ATOM 651 CG LYS A 42 -7.313 -6.287 5.495 1.00 0.00 C ATOM 652 CD LYS A 42 -6.191 -5.266 5.391 1.00 0.00 C ATOM 653 CE LYS A 42 -6.535 -3.984 6.130 1.00 0.00 C ATOM 654 NZ LYS A 42 -7.311 -4.249 7.373 1.00 0.00 N ATOM 655 OXT LYS A 42 -6.073 -9.869 3.310 1.00 0.00 O ATOM 0 H LYS A 42 -6.195 -5.904 2.151 1.00 0.00 H new ATOM 0 HA LYS A 42 -5.689 -7.490 3.985 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.055 -5.967 3.515 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.574 -7.475 4.241 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.174 -5.834 5.986 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -6.991 -7.120 6.120 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.274 -5.689 5.801 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -5.998 -5.042 4.342 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.617 -3.453 6.382 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -7.112 -3.331 5.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -7.155 -3.476 8.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -8.324 -4.310 7.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -6.997 -5.147 7.794 1.00 0.00 H new TER 669 LYS A 42