USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 149 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 Single : A 1 ASN : amide:sc= -0.285 X(o=-0.29,f=-0.085) USER MOD Single : A 1 ASN N :NH3+ 136:sc= 0.0529 (180deg=-0.0928) USER MOD Single : A 10 GLN : amide:sc= -0.226 X(o=-0.23,f=-0.053) USER MOD Single : A 11 HIS : no HD1:sc= -0.0833 X(o=-0.083,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.0131 X(o=-0.013,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -4.318 -5.787 -7.903 1.00 1.00 N ATOM 2 CA ASN A 1 -3.768 -5.107 -6.701 1.00 1.00 C ATOM 3 C ASN A 1 -4.461 -5.589 -5.430 1.00 1.00 C ATOM 4 O ASN A 1 -5.588 -6.083 -5.473 1.00 1.00 O ATOM 5 CB ASN A 1 -3.959 -3.598 -6.866 1.00 1.00 C ATOM 6 CG ASN A 1 -5.419 -3.210 -6.996 1.00 1.00 C ATOM 7 OD1 ASN A 1 -5.931 -3.040 -8.102 1.00 1.00 O ATOM 8 ND2 ASN A 1 -6.097 -3.068 -5.863 1.00 1.00 N ATOM 0 H1 ASN A 1 -4.467 -5.089 -8.659 1.00 1.00 H new ATOM 0 H2 ASN A 1 -3.648 -6.513 -8.229 1.00 1.00 H new ATOM 0 H3 ASN A 1 -5.225 -6.236 -7.663 1.00 1.00 H new ATOM 0 HA ASN A 1 -2.708 -5.345 -6.608 1.00 1.00 H new ATOM 0 HB2 ASN A 1 -3.524 -3.084 -6.009 1.00 1.00 H new ATOM 0 HB3 ASN A 1 -3.416 -3.260 -7.749 1.00 1.00 H new ATOM 0 HD21 ASN A 1 -7.083 -2.808 -5.888 1.00 1.00 H new ATOM 0 HD22 ASN A 1 -5.632 -3.219 -4.968 1.00 1.00 H new ATOM 17 N ASP A 2 -3.779 -5.442 -4.298 1.00 1.00 N ATOM 18 CA ASP A 2 -4.328 -5.863 -3.014 1.00 1.00 C ATOM 19 C ASP A 2 -5.024 -4.699 -2.311 1.00 1.00 C ATOM 20 O ASP A 2 -4.571 -3.556 -2.388 1.00 1.00 O ATOM 21 CB ASP A 2 -3.220 -6.423 -2.122 1.00 1.00 C ATOM 22 CG ASP A 2 -2.466 -7.561 -2.781 1.00 1.00 C ATOM 23 OD1 ASP A 2 -1.530 -7.282 -3.559 1.00 1.00 O ATOM 24 OD2 ASP A 2 -2.813 -8.732 -2.521 1.00 1.00 O ATOM 0 H ASP A 2 -2.845 -5.035 -4.244 1.00 1.00 H new ATOM 0 HA ASP A 2 -5.065 -6.644 -3.200 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -2.521 -5.625 -1.871 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -3.654 -6.773 -1.185 1.00 1.00 H new ATOM 29 N PRO A 3 -6.137 -4.974 -1.608 1.00 1.00 N ATOM 30 CA PRO A 3 -6.889 -3.945 -0.886 1.00 1.00 C ATOM 31 C PRO A 3 -6.034 -3.249 0.157 1.00 1.00 C ATOM 32 O PRO A 3 -6.144 -2.043 0.369 1.00 1.00 O ATOM 33 CB PRO A 3 -8.028 -4.720 -0.215 1.00 1.00 C ATOM 34 CG PRO A 3 -7.592 -6.145 -0.224 1.00 1.00 C ATOM 35 CD PRO A 3 -6.744 -6.306 -1.452 1.00 1.00 C ATOM 0 HA PRO A 3 -7.240 -3.156 -1.551 1.00 1.00 H new ATOM 0 HB2 PRO A 3 -8.198 -4.367 0.802 1.00 1.00 H new ATOM 0 HB3 PRO A 3 -8.964 -4.592 -0.758 1.00 1.00 H new ATOM 0 HG2 PRO A 3 -7.026 -6.386 0.676 1.00 1.00 H new ATOM 0 HG3 PRO A 3 -8.450 -6.816 -0.251 1.00 1.00 H new ATOM 0 HD2 PRO A 3 -5.989 -7.082 -1.323 1.00 1.00 H new ATOM 0 HD3 PRO A 3 -7.340 -6.583 -2.321 1.00 1.00 H new ATOM 43 N CYS A 4 -5.175 -4.024 0.790 1.00 1.00 N ATOM 44 CA CYS A 4 -4.275 -3.502 1.810 1.00 1.00 C ATOM 45 C CYS A 4 -3.395 -2.407 1.218 1.00 1.00 C ATOM 46 O CYS A 4 -3.567 -1.221 1.516 1.00 1.00 O ATOM 47 CB CYS A 4 -3.420 -4.639 2.384 1.00 1.00 C ATOM 48 SG CYS A 4 -1.898 -4.107 3.237 1.00 1.00 S ATOM 0 H CYS A 4 -5.078 -5.025 0.617 1.00 1.00 H new ATOM 0 HA CYS A 4 -4.862 -3.069 2.621 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -4.028 -5.213 3.083 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -3.146 -5.313 1.572 1.00 1.00 H new ATOM 53 N GLU A 5 -2.462 -2.809 0.363 1.00 1.00 N ATOM 54 CA GLU A 5 -1.570 -1.863 -0.288 1.00 1.00 C ATOM 55 C GLU A 5 -2.376 -0.749 -0.950 1.00 1.00 C ATOM 56 O GLU A 5 -1.926 0.397 -1.036 1.00 1.00 O ATOM 57 CB GLU A 5 -0.704 -2.588 -1.318 1.00 1.00 C ATOM 58 CG GLU A 5 0.741 -2.754 -0.883 1.00 1.00 C ATOM 59 CD GLU A 5 1.716 -2.076 -1.825 1.00 1.00 C ATOM 60 OE1 GLU A 5 1.895 -0.846 -1.711 1.00 1.00 O ATOM 61 OE2 GLU A 5 2.304 -2.777 -2.676 1.00 1.00 O ATOM 0 H GLU A 5 -2.305 -3.784 0.106 1.00 1.00 H new ATOM 0 HA GLU A 5 -0.917 -1.415 0.461 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -1.132 -3.571 -1.513 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -0.731 -2.036 -2.257 1.00 1.00 H new ATOM 0 HG2 GLU A 5 0.864 -2.343 0.119 1.00 1.00 H new ATOM 0 HG3 GLU A 5 0.979 -3.816 -0.823 1.00 1.00 H new ATOM 68 N GLU A 6 -3.581 -1.094 -1.396 1.00 1.00 N ATOM 69 CA GLU A 6 -4.465 -0.136 -2.034 1.00 1.00 C ATOM 70 C GLU A 6 -4.986 0.868 -1.012 1.00 1.00 C ATOM 71 O GLU A 6 -5.115 2.057 -1.303 1.00 1.00 O ATOM 72 CB GLU A 6 -5.629 -0.869 -2.709 1.00 1.00 C ATOM 73 CG GLU A 6 -6.770 0.042 -3.122 1.00 1.00 C ATOM 74 CD GLU A 6 -7.479 -0.441 -4.373 1.00 1.00 C ATOM 75 OE1 GLU A 6 -8.048 -1.552 -4.342 1.00 1.00 O ATOM 76 OE2 GLU A 6 -7.463 0.292 -5.384 1.00 1.00 O ATOM 0 H GLU A 6 -3.965 -2.036 -1.324 1.00 1.00 H new ATOM 0 HA GLU A 6 -3.906 0.409 -2.794 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -5.256 -1.390 -3.590 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -6.012 -1.629 -2.028 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -7.489 0.111 -2.305 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -6.384 1.047 -3.293 1.00 1.00 H new ATOM 83 N VAL A 7 -5.270 0.383 0.193 1.00 1.00 N ATOM 84 CA VAL A 7 -5.764 1.237 1.259 1.00 1.00 C ATOM 85 C VAL A 7 -4.682 2.218 1.684 1.00 1.00 C ATOM 86 O VAL A 7 -4.960 3.382 1.973 1.00 1.00 O ATOM 87 CB VAL A 7 -6.225 0.412 2.475 1.00 1.00 C ATOM 88 CG1 VAL A 7 -6.514 1.310 3.672 1.00 1.00 C ATOM 89 CG2 VAL A 7 -7.448 -0.420 2.121 1.00 1.00 C ATOM 0 H VAL A 7 -5.165 -0.598 0.452 1.00 1.00 H new ATOM 0 HA VAL A 7 -6.625 1.785 0.876 1.00 1.00 H new ATOM 0 HB VAL A 7 -5.415 -0.262 2.752 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -6.837 0.700 4.515 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -5.610 1.855 3.944 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -7.301 2.018 3.414 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -7.760 -0.997 2.992 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -8.259 0.239 1.812 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -7.202 -1.100 1.305 1.00 1.00 H new ATOM 99 N CYS A 8 -3.443 1.740 1.704 1.00 1.00 N ATOM 100 CA CYS A 8 -2.313 2.582 2.079 1.00 1.00 C ATOM 101 C CYS A 8 -2.108 3.679 1.054 1.00 1.00 C ATOM 102 O CYS A 8 -2.239 4.863 1.359 1.00 1.00 O ATOM 103 CB CYS A 8 -1.028 1.763 2.188 1.00 1.00 C ATOM 104 SG CYS A 8 -1.017 0.543 3.534 1.00 1.00 S ATOM 0 H CYS A 8 -3.196 0.779 1.466 1.00 1.00 H new ATOM 0 HA CYS A 8 -2.540 3.021 3.051 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -0.863 1.244 1.244 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -0.189 2.445 2.327 1.00 1.00 H new ATOM 109 N ILE A 9 -1.779 3.277 -0.167 1.00 1.00 N ATOM 110 CA ILE A 9 -1.553 4.230 -1.240 1.00 1.00 C ATOM 111 C ILE A 9 -2.730 5.197 -1.361 1.00 1.00 C ATOM 112 O ILE A 9 -2.548 6.395 -1.576 1.00 1.00 O ATOM 113 CB ILE A 9 -1.316 3.504 -2.576 1.00 1.00 C ATOM 114 CG1 ILE A 9 0.043 2.796 -2.545 1.00 1.00 C ATOM 115 CG2 ILE A 9 -1.393 4.476 -3.744 1.00 1.00 C ATOM 116 CD1 ILE A 9 -0.054 1.306 -2.769 1.00 1.00 C ATOM 0 H ILE A 9 -1.664 2.300 -0.436 1.00 1.00 H new ATOM 0 HA ILE A 9 -0.658 4.804 -0.998 1.00 1.00 H new ATOM 0 HB ILE A 9 -2.099 2.759 -2.715 1.00 1.00 H new ATOM 0 HG12 ILE A 9 0.688 3.230 -3.309 1.00 1.00 H new ATOM 0 HG13 ILE A 9 0.519 2.981 -1.582 1.00 1.00 H new ATOM 0 HG21 ILE A 9 -1.222 3.938 -4.677 1.00 1.00 H new ATOM 0 HG22 ILE A 9 -2.379 4.939 -3.768 1.00 1.00 H new ATOM 0 HG23 ILE A 9 -0.633 5.248 -3.626 1.00 1.00 H new ATOM 0 HD11 ILE A 9 0.943 0.867 -2.735 1.00 1.00 H new ATOM 0 HD12 ILE A 9 -0.673 0.861 -1.991 1.00 1.00 H new ATOM 0 HD13 ILE A 9 -0.502 1.113 -3.744 1.00 1.00 H new ATOM 128 N GLN A 10 -3.937 4.671 -1.208 1.00 1.00 N ATOM 129 CA GLN A 10 -5.137 5.492 -1.288 1.00 1.00 C ATOM 130 C GLN A 10 -5.251 6.417 -0.077 1.00 1.00 C ATOM 131 O GLN A 10 -5.983 7.405 -0.111 1.00 1.00 O ATOM 132 CB GLN A 10 -6.384 4.610 -1.388 1.00 1.00 C ATOM 133 CG GLN A 10 -6.595 4.008 -2.769 1.00 1.00 C ATOM 134 CD GLN A 10 -7.887 4.467 -3.416 1.00 1.00 C ATOM 135 OE1 GLN A 10 -8.629 3.666 -3.985 1.00 1.00 O ATOM 136 NE2 GLN A 10 -8.164 5.763 -3.330 1.00 1.00 N ATOM 0 H GLN A 10 -4.111 3.682 -1.028 1.00 1.00 H new ATOM 0 HA GLN A 10 -5.062 6.106 -2.186 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.309 3.805 -0.657 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -7.260 5.202 -1.121 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -5.756 4.278 -3.411 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -6.599 2.921 -2.690 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -7.520 6.391 -2.849 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -9.020 6.130 -3.745 1.00 1.00 H new ATOM 145 N HIS A 11 -4.529 6.091 0.995 1.00 1.00 N ATOM 146 CA HIS A 11 -4.566 6.901 2.210 1.00 1.00 C ATOM 147 C HIS A 11 -3.366 7.838 2.297 1.00 1.00 C ATOM 148 O HIS A 11 -3.521 9.054 2.402 1.00 1.00 O ATOM 149 CB HIS A 11 -4.613 6.000 3.445 1.00 1.00 C ATOM 150 CG HIS A 11 -6.002 5.725 3.931 1.00 1.00 C ATOM 151 ND1 HIS A 11 -6.291 5.386 5.236 1.00 1.00 N ATOM 152 CD2 HIS A 11 -7.189 5.741 3.278 1.00 1.00 C ATOM 153 CE1 HIS A 11 -7.593 5.205 5.365 1.00 1.00 C ATOM 154 NE2 HIS A 11 -8.161 5.416 4.192 1.00 1.00 N ATOM 0 H HIS A 11 -3.916 5.277 1.046 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.468 7.512 2.172 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.124 5.054 3.214 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.042 6.467 4.247 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -7.342 5.967 2.233 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -8.106 4.931 6.275 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -9.160 5.349 3.996 1.00 1.00 H new ATOM 163 N THR A 12 -2.172 7.262 2.266 1.00 1.00 N ATOM 164 CA THR A 12 -0.941 8.040 2.356 1.00 1.00 C ATOM 165 C THR A 12 -0.182 8.060 1.030 1.00 1.00 C ATOM 166 O THR A 12 0.813 8.770 0.892 1.00 1.00 O ATOM 167 CB THR A 12 -0.043 7.466 3.458 1.00 1.00 C ATOM 168 OG1 THR A 12 -0.668 7.573 4.726 1.00 1.00 O ATOM 169 CG2 THR A 12 1.310 8.143 3.556 1.00 1.00 C ATOM 0 H THR A 12 -2.028 6.256 2.179 1.00 1.00 H new ATOM 0 HA THR A 12 -1.215 9.067 2.598 1.00 1.00 H new ATOM 0 HB THR A 12 0.113 6.424 3.179 1.00 1.00 H new ATOM 0 HG1 THR A 12 -0.078 7.199 5.414 1.00 1.00 H new ATOM 0 HG21 THR A 12 1.889 7.684 4.357 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.843 8.030 2.612 1.00 1.00 H new ATOM 0 HG23 THR A 12 1.172 9.203 3.770 1.00 1.00 H new ATOM 177 N GLY A 13 -0.639 7.271 0.061 1.00 1.00 N ATOM 178 CA GLY A 13 0.039 7.222 -1.220 1.00 1.00 C ATOM 179 C GLY A 13 1.463 6.722 -1.091 1.00 1.00 C ATOM 180 O GLY A 13 2.274 6.888 -2.003 1.00 1.00 O ATOM 0 H GLY A 13 -1.460 6.670 0.140 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.514 6.571 -1.898 1.00 1.00 H new ATOM 0 HA3 GLY A 13 0.043 8.217 -1.666 1.00 1.00 H new ATOM 184 N ASP A 14 1.769 6.108 0.050 1.00 1.00 N ATOM 185 CA ASP A 14 3.089 5.583 0.309 1.00 1.00 C ATOM 186 C ASP A 14 3.187 4.134 -0.145 1.00 1.00 C ATOM 187 O ASP A 14 3.020 3.196 0.643 1.00 1.00 O ATOM 188 CB ASP A 14 3.390 5.707 1.792 1.00 1.00 C ATOM 189 CG ASP A 14 2.298 5.119 2.667 1.00 1.00 C ATOM 190 OD1 ASP A 14 1.310 4.592 2.113 1.00 1.00 O ATOM 191 OD2 ASP A 14 2.432 5.185 3.907 1.00 1.00 O ATOM 0 H ASP A 14 1.106 5.966 0.812 1.00 1.00 H new ATOM 0 HA ASP A 14 3.825 6.156 -0.255 1.00 1.00 H new ATOM 0 HB2 ASP A 14 4.333 5.205 2.010 1.00 1.00 H new ATOM 0 HB3 ASP A 14 3.524 6.759 2.044 1.00 1.00 H new ATOM 196 N VAL A 15 3.451 3.968 -1.431 1.00 1.00 N ATOM 197 CA VAL A 15 3.565 2.652 -2.035 1.00 1.00 C ATOM 198 C VAL A 15 4.620 1.808 -1.344 1.00 1.00 C ATOM 199 O VAL A 15 4.299 0.841 -0.662 1.00 1.00 O ATOM 200 CB VAL A 15 3.899 2.762 -3.529 1.00 1.00 C ATOM 201 CG1 VAL A 15 4.017 1.386 -4.168 1.00 1.00 C ATOM 202 CG2 VAL A 15 2.859 3.605 -4.251 1.00 1.00 C ATOM 0 H VAL A 15 3.592 4.740 -2.083 1.00 1.00 H new ATOM 0 HA VAL A 15 2.598 2.163 -1.917 1.00 1.00 H new ATOM 0 HB VAL A 15 4.866 3.257 -3.621 1.00 1.00 H new ATOM 0 HG11 VAL A 15 4.254 1.495 -5.226 1.00 1.00 H new ATOM 0 HG12 VAL A 15 4.809 0.823 -3.675 1.00 1.00 H new ATOM 0 HG13 VAL A 15 3.072 0.853 -4.061 1.00 1.00 H new ATOM 0 HG21 VAL A 15 3.114 3.671 -5.309 1.00 1.00 H new ATOM 0 HG22 VAL A 15 1.877 3.144 -4.143 1.00 1.00 H new ATOM 0 HG23 VAL A 15 2.839 4.606 -3.820 1.00 1.00 H new ATOM 212 N LYS A 16 5.879 2.173 -1.529 1.00 1.00 N ATOM 213 CA LYS A 16 6.981 1.436 -0.922 1.00 1.00 C ATOM 214 C LYS A 16 6.731 1.198 0.562 1.00 1.00 C ATOM 215 O LYS A 16 7.216 0.220 1.134 1.00 1.00 O ATOM 216 CB LYS A 16 8.299 2.187 -1.119 1.00 1.00 C ATOM 217 CG LYS A 16 8.737 2.279 -2.571 1.00 1.00 C ATOM 218 CD LYS A 16 9.475 3.578 -2.849 1.00 1.00 C ATOM 219 CE LYS A 16 8.524 4.764 -2.880 1.00 1.00 C ATOM 220 NZ LYS A 16 9.198 6.004 -3.355 1.00 1.00 N ATOM 0 H LYS A 16 6.165 2.973 -2.093 1.00 1.00 H new ATOM 0 HA LYS A 16 7.048 0.467 -1.417 1.00 1.00 H new ATOM 0 HB2 LYS A 16 8.197 3.194 -0.715 1.00 1.00 H new ATOM 0 HB3 LYS A 16 9.080 1.690 -0.544 1.00 1.00 H new ATOM 0 HG2 LYS A 16 9.382 1.434 -2.812 1.00 1.00 H new ATOM 0 HG3 LYS A 16 7.864 2.209 -3.220 1.00 1.00 H new ATOM 0 HD2 LYS A 16 10.233 3.738 -2.082 1.00 1.00 H new ATOM 0 HD3 LYS A 16 9.997 3.504 -3.803 1.00 1.00 H new ATOM 0 HE2 LYS A 16 7.681 4.536 -3.532 1.00 1.00 H new ATOM 0 HE3 LYS A 16 8.119 4.931 -1.882 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 8.516 6.789 -3.362 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 9.987 6.236 -2.718 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 9.563 5.854 -4.317 1.00 1.00 H new ATOM 234 N ALA A 17 5.963 2.089 1.183 1.00 1.00 N ATOM 235 CA ALA A 17 5.652 1.956 2.596 1.00 1.00 C ATOM 236 C ALA A 17 4.790 0.731 2.844 1.00 1.00 C ATOM 237 O ALA A 17 5.178 -0.164 3.598 1.00 1.00 O ATOM 238 CB ALA A 17 4.968 3.205 3.121 1.00 1.00 C ATOM 0 H ALA A 17 5.549 2.904 0.731 1.00 1.00 H new ATOM 0 HA ALA A 17 6.590 1.830 3.136 1.00 1.00 H new ATOM 0 HB1 ALA A 17 4.746 3.080 4.181 1.00 1.00 H new ATOM 0 HB2 ALA A 17 5.626 4.064 2.987 1.00 1.00 H new ATOM 0 HB3 ALA A 17 4.040 3.370 2.573 1.00 1.00 H new ATOM 244 N CYS A 18 3.626 0.673 2.202 1.00 1.00 N ATOM 245 CA CYS A 18 2.754 -0.481 2.377 1.00 1.00 C ATOM 246 C CYS A 18 3.359 -1.702 1.711 1.00 1.00 C ATOM 247 O CYS A 18 3.119 -2.835 2.115 1.00 1.00 O ATOM 248 CB CYS A 18 1.381 -0.218 1.796 1.00 1.00 C ATOM 249 SG CYS A 18 0.031 -1.006 2.745 1.00 1.00 S ATOM 0 H CYS A 18 3.272 1.393 1.572 1.00 1.00 H new ATOM 0 HA CYS A 18 2.651 -0.663 3.447 1.00 1.00 H new ATOM 0 HB2 CYS A 18 1.210 0.858 1.759 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.353 -0.581 0.769 1.00 1.00 H new ATOM 254 N GLU A 19 4.150 -1.449 0.681 1.00 1.00 N ATOM 255 CA GLU A 19 4.811 -2.516 -0.063 1.00 1.00 C ATOM 256 C GLU A 19 5.539 -3.456 0.886 1.00 1.00 C ATOM 257 O GLU A 19 5.446 -4.678 0.769 1.00 1.00 O ATOM 258 CB GLU A 19 5.799 -1.930 -1.064 1.00 1.00 C ATOM 259 CG GLU A 19 5.147 -1.368 -2.303 1.00 1.00 C ATOM 260 CD GLU A 19 5.605 -2.055 -3.575 1.00 1.00 C ATOM 261 OE1 GLU A 19 5.866 -3.275 -3.529 1.00 1.00 O ATOM 262 OE2 GLU A 19 5.703 -1.372 -4.616 1.00 1.00 O ATOM 0 H GLU A 19 4.352 -0.510 0.338 1.00 1.00 H new ATOM 0 HA GLU A 19 4.049 -3.079 -0.602 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.372 -1.141 -0.576 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.508 -2.704 -1.357 1.00 1.00 H new ATOM 0 HG2 GLU A 19 4.065 -1.464 -2.213 1.00 1.00 H new ATOM 0 HG3 GLU A 19 5.367 -0.303 -2.372 1.00 1.00 H new ATOM 269 N GLU A 20 6.262 -2.868 1.830 1.00 1.00 N ATOM 270 CA GLU A 20 7.011 -3.639 2.815 1.00 1.00 C ATOM 271 C GLU A 20 6.148 -3.952 4.033 1.00 1.00 C ATOM 272 O GLU A 20 6.250 -5.031 4.617 1.00 1.00 O ATOM 273 CB GLU A 20 8.261 -2.877 3.245 1.00 1.00 C ATOM 274 CG GLU A 20 7.951 -1.519 3.833 1.00 1.00 C ATOM 275 CD GLU A 20 9.168 -0.849 4.438 1.00 1.00 C ATOM 276 OE1 GLU A 20 9.953 -0.244 3.679 1.00 1.00 O ATOM 277 OE2 GLU A 20 9.336 -0.930 5.674 1.00 1.00 O ATOM 0 H GLU A 20 6.346 -1.857 1.935 1.00 1.00 H new ATOM 0 HA GLU A 20 7.309 -4.580 2.352 1.00 1.00 H new ATOM 0 HB2 GLU A 20 8.806 -3.469 3.980 1.00 1.00 H new ATOM 0 HB3 GLU A 20 8.918 -2.753 2.384 1.00 1.00 H new ATOM 0 HG2 GLU A 20 7.538 -0.877 3.055 1.00 1.00 H new ATOM 0 HG3 GLU A 20 7.183 -1.627 4.599 1.00 1.00 H new ATOM 284 N ALA A 21 5.300 -3.002 4.413 1.00 1.00 N ATOM 285 CA ALA A 21 4.419 -3.176 5.564 1.00 1.00 C ATOM 286 C ALA A 21 3.352 -4.236 5.297 1.00 1.00 C ATOM 287 O ALA A 21 2.771 -4.790 6.230 1.00 1.00 O ATOM 288 CB ALA A 21 3.767 -1.852 5.933 1.00 1.00 C ATOM 0 H ALA A 21 5.204 -2.103 3.941 1.00 1.00 H new ATOM 0 HA ALA A 21 5.027 -3.519 6.401 1.00 1.00 H new ATOM 0 HB1 ALA A 21 3.113 -1.996 6.793 1.00 1.00 H new ATOM 0 HB2 ALA A 21 4.539 -1.123 6.182 1.00 1.00 H new ATOM 0 HB3 ALA A 21 3.182 -1.487 5.089 1.00 1.00 H new ATOM 294 N CYS A 22 3.096 -4.512 4.021 1.00 1.00 N ATOM 295 CA CYS A 22 2.096 -5.503 3.638 1.00 1.00 C ATOM 296 C CYS A 22 2.733 -6.675 2.893 1.00 1.00 C ATOM 297 O CYS A 22 2.167 -7.766 2.839 1.00 1.00 O ATOM 298 CB CYS A 22 1.010 -4.861 2.771 1.00 1.00 C ATOM 299 SG CYS A 22 -0.622 -5.655 2.929 1.00 1.00 S ATOM 0 H CYS A 22 3.567 -4.063 3.236 1.00 1.00 H new ATOM 0 HA CYS A 22 1.642 -5.886 4.552 1.00 1.00 H new ATOM 0 HB2 CYS A 22 0.919 -3.808 3.039 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.322 -4.898 1.727 1.00 1.00 H new ATOM 304 N GLN A 23 3.912 -6.445 2.319 1.00 1.00 N ATOM 305 CA GLN A 23 4.616 -7.486 1.579 1.00 1.00 C ATOM 306 C GLN A 23 3.812 -7.927 0.360 1.00 1.00 C ATOM 307 O GLN A 23 4.168 -7.511 -0.763 1.00 1.00 O ATOM 308 CB GLN A 23 4.889 -8.690 2.484 1.00 1.00 C ATOM 309 CG GLN A 23 5.658 -8.339 3.748 1.00 1.00 C ATOM 310 CD GLN A 23 6.236 -9.561 4.435 1.00 1.00 C ATOM 311 OE1 GLN A 23 6.806 -10.440 3.789 1.00 1.00 O ATOM 312 NE2 GLN A 23 6.092 -9.623 5.754 1.00 1.00 N ATOM 313 OXT GLN A 23 2.834 -8.683 0.539 1.00 1.00 O ATOM 0 H GLN A 23 4.398 -5.549 2.353 1.00 1.00 H new ATOM 0 HA GLN A 23 5.565 -7.073 1.237 1.00 1.00 H new ATOM 0 HB2 GLN A 23 3.940 -9.148 2.762 1.00 1.00 H new ATOM 0 HB3 GLN A 23 5.451 -9.436 1.922 1.00 1.00 H new ATOM 0 HG2 GLN A 23 6.465 -7.651 3.499 1.00 1.00 H new ATOM 0 HG3 GLN A 23 4.996 -7.817 4.439 1.00 1.00 H new ATOM 0 HE21 GLN A 23 5.613 -8.872 6.251 1.00 1.00 H new ATOM 0 HE22 GLN A 23 6.461 -10.422 6.270 1.00 1.00 H new TER 322 GLN A 23