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= -0.169 K(o=-0.17,f=-1.1) USER MOD Single : A 1 ASN N :NH3+ 146:sc= 0.0375 (180deg=-0.248) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.0966 X(o=-0.097,f=-0.0064) 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= -0.146 K(o=-0.15,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -3.439 -5.820 -7.967 1.00 1.00 N ATOM 2 CA ASN A 1 -3.323 -4.990 -6.740 1.00 1.00 C ATOM 3 C ASN A 1 -4.140 -5.580 -5.596 1.00 1.00 C ATOM 4 O ASN A 1 -5.079 -6.343 -5.818 1.00 1.00 O ATOM 5 CB ASN A 1 -3.808 -3.574 -7.061 1.00 1.00 C ATOM 6 CG ASN A 1 -5.157 -3.569 -7.755 1.00 1.00 C ATOM 7 OD1 ASN A 1 -6.164 -3.985 -7.183 1.00 1.00 O ATOM 8 ND2 ASN A 1 -5.182 -3.093 -8.995 1.00 1.00 N ATOM 0 H1 ASN A 1 -3.409 -5.206 -8.806 1.00 1.00 H new ATOM 0 H2 ASN A 1 -2.650 -6.496 -8.004 1.00 1.00 H new ATOM 0 H3 ASN A 1 -4.340 -6.340 -7.951 1.00 1.00 H new ATOM 0 HA ASN A 1 -2.281 -4.967 -6.421 1.00 1.00 H new ATOM 0 HB2 ASN A 1 -3.875 -2.998 -6.138 1.00 1.00 H new ATOM 0 HB3 ASN A 1 -3.074 -3.076 -7.695 1.00 1.00 H new ATOM 0 HD21 ASN A 1 -6.061 -3.062 -9.512 1.00 1.00 H new ATOM 0 HD22 ASN A 1 -4.322 -2.758 -9.430 1.00 1.00 H new ATOM 17 N ASP A 2 -3.775 -5.222 -4.368 1.00 1.00 N ATOM 18 CA ASP A 2 -4.473 -5.716 -3.187 1.00 1.00 C ATOM 19 C ASP A 2 -5.126 -4.572 -2.418 1.00 1.00 C ATOM 20 O ASP A 2 -4.626 -3.447 -2.417 1.00 1.00 O ATOM 21 CB ASP A 2 -3.502 -6.469 -2.275 1.00 1.00 C ATOM 22 CG ASP A 2 -3.450 -7.952 -2.585 1.00 1.00 C ATOM 23 OD1 ASP A 2 -2.823 -8.325 -3.599 1.00 1.00 O ATOM 24 OD2 ASP A 2 -4.036 -8.741 -1.814 1.00 1.00 O ATOM 0 H ASP A 2 -2.999 -4.591 -4.166 1.00 1.00 H new ATOM 0 HA ASP A 2 -5.256 -6.398 -3.519 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -2.504 -6.043 -2.381 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -3.800 -6.328 -1.236 1.00 1.00 H new ATOM 29 N PRO A 3 -6.256 -4.848 -1.744 1.00 1.00 N ATOM 30 CA PRO A 3 -6.974 -3.840 -0.960 1.00 1.00 C ATOM 31 C PRO A 3 -6.075 -3.186 0.069 1.00 1.00 C ATOM 32 O PRO A 3 -6.186 -1.996 0.348 1.00 1.00 O ATOM 33 CB PRO A 3 -8.092 -4.632 -0.270 1.00 1.00 C ATOM 34 CG PRO A 3 -7.706 -6.068 -0.407 1.00 1.00 C ATOM 35 CD PRO A 3 -6.915 -6.160 -1.679 1.00 1.00 C ATOM 0 HA PRO A 3 -7.347 -3.028 -1.584 1.00 1.00 H new ATOM 0 HB2 PRO A 3 -8.184 -4.349 0.778 1.00 1.00 H new ATOM 0 HB3 PRO A 3 -9.057 -4.438 -0.739 1.00 1.00 H new ATOM 0 HG2 PRO A 3 -7.113 -6.397 0.447 1.00 1.00 H new ATOM 0 HG3 PRO A 3 -8.588 -6.708 -0.448 1.00 1.00 H new ATOM 0 HD2 PRO A 3 -6.192 -6.975 -1.648 1.00 1.00 H new ATOM 0 HD3 PRO A 3 -7.556 -6.335 -2.543 1.00 1.00 H new ATOM 43 N CYS A 4 -5.178 -3.983 0.617 1.00 1.00 N ATOM 44 CA CYS A 4 -4.231 -3.503 1.617 1.00 1.00 C ATOM 45 C CYS A 4 -3.416 -2.342 1.056 1.00 1.00 C ATOM 46 O CYS A 4 -3.629 -1.181 1.420 1.00 1.00 O ATOM 47 CB CYS A 4 -3.317 -4.653 2.060 1.00 1.00 C ATOM 48 SG CYS A 4 -1.741 -4.137 2.821 1.00 1.00 S ATOM 0 H CYS A 4 -5.081 -4.972 0.388 1.00 1.00 H new ATOM 0 HA CYS A 4 -4.778 -3.142 2.488 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -3.860 -5.275 2.771 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -3.098 -5.277 1.194 1.00 1.00 H new ATOM 53 N GLU A 5 -2.494 -2.657 0.154 1.00 1.00 N ATOM 54 CA GLU A 5 -1.664 -1.639 -0.470 1.00 1.00 C ATOM 55 C GLU A 5 -2.535 -0.526 -1.042 1.00 1.00 C ATOM 56 O GLU A 5 -2.134 0.641 -1.084 1.00 1.00 O ATOM 57 CB GLU A 5 -0.796 -2.269 -1.560 1.00 1.00 C ATOM 58 CG GLU A 5 0.667 -2.378 -1.174 1.00 1.00 C ATOM 59 CD GLU A 5 1.572 -1.543 -2.058 1.00 1.00 C ATOM 60 OE1 GLU A 5 1.759 -1.916 -3.236 1.00 1.00 O ATOM 61 OE2 GLU A 5 2.095 -0.518 -1.572 1.00 1.00 O ATOM 0 H GLU A 5 -2.304 -3.609 -0.160 1.00 1.00 H new ATOM 0 HA GLU A 5 -1.008 -1.202 0.283 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -1.179 -3.263 -1.790 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -0.881 -1.676 -2.471 1.00 1.00 H new ATOM 0 HG2 GLU A 5 0.789 -2.064 -0.137 1.00 1.00 H new ATOM 0 HG3 GLU A 5 0.976 -3.422 -1.229 1.00 1.00 H new ATOM 68 N GLU A 6 -3.744 -0.895 -1.461 1.00 1.00 N ATOM 69 CA GLU A 6 -4.690 0.065 -2.011 1.00 1.00 C ATOM 70 C GLU A 6 -5.210 0.989 -0.917 1.00 1.00 C ATOM 71 O GLU A 6 -5.429 2.179 -1.144 1.00 1.00 O ATOM 72 CB GLU A 6 -5.856 -0.659 -2.684 1.00 1.00 C ATOM 73 CG GLU A 6 -5.650 -0.894 -4.172 1.00 1.00 C ATOM 74 CD GLU A 6 -6.957 -0.999 -4.932 1.00 1.00 C ATOM 75 OE1 GLU A 6 -7.521 -2.112 -4.993 1.00 1.00 O ATOM 76 OE2 GLU A 6 -7.418 0.032 -5.467 1.00 1.00 O ATOM 0 H GLU A 6 -4.089 -1.854 -1.429 1.00 1.00 H new ATOM 0 HA GLU A 6 -4.172 0.666 -2.759 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -6.010 -1.619 -2.191 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -6.766 -0.077 -2.539 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -5.058 -0.078 -4.586 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -5.076 -1.809 -4.315 1.00 1.00 H new ATOM 83 N VAL A 7 -5.393 0.433 0.278 1.00 1.00 N ATOM 84 CA VAL A 7 -5.877 1.205 1.411 1.00 1.00 C ATOM 85 C VAL A 7 -4.827 2.217 1.840 1.00 1.00 C ATOM 86 O VAL A 7 -5.145 3.364 2.155 1.00 1.00 O ATOM 87 CB VAL A 7 -6.241 0.298 2.601 1.00 1.00 C ATOM 88 CG1 VAL A 7 -6.500 1.117 3.859 1.00 1.00 C ATOM 89 CG2 VAL A 7 -7.451 -0.564 2.265 1.00 1.00 C ATOM 0 H VAL A 7 -5.212 -0.550 0.483 1.00 1.00 H new ATOM 0 HA VAL A 7 -6.780 1.726 1.095 1.00 1.00 H new ATOM 0 HB VAL A 7 -5.391 -0.356 2.796 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -6.755 0.449 4.682 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -5.605 1.683 4.115 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -7.326 1.805 3.681 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -7.694 -1.198 3.117 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -8.302 0.077 2.036 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -7.224 -1.189 1.401 1.00 1.00 H new ATOM 99 N CYS A 8 -3.572 1.786 1.838 1.00 1.00 N ATOM 100 CA CYS A 8 -2.471 2.667 2.215 1.00 1.00 C ATOM 101 C CYS A 8 -2.349 3.809 1.225 1.00 1.00 C ATOM 102 O CYS A 8 -2.497 4.977 1.581 1.00 1.00 O ATOM 103 CB CYS A 8 -1.146 1.908 2.258 1.00 1.00 C ATOM 104 SG CYS A 8 -1.086 0.552 3.465 1.00 1.00 S ATOM 0 H CYS A 8 -3.291 0.840 1.582 1.00 1.00 H new ATOM 0 HA CYS A 8 -2.689 3.058 3.209 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -0.943 1.503 1.267 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -0.346 2.613 2.484 1.00 1.00 H new ATOM 109 N ILE A 9 -2.077 3.459 -0.026 1.00 1.00 N ATOM 110 CA ILE A 9 -1.935 4.450 -1.079 1.00 1.00 C ATOM 111 C ILE A 9 -3.130 5.401 -1.093 1.00 1.00 C ATOM 112 O ILE A 9 -2.973 6.615 -1.219 1.00 1.00 O ATOM 113 CB ILE A 9 -1.781 3.769 -2.445 1.00 1.00 C ATOM 114 CG1 ILE A 9 -0.490 2.943 -2.451 1.00 1.00 C ATOM 115 CG2 ILE A 9 -1.784 4.803 -3.563 1.00 1.00 C ATOM 116 CD1 ILE A 9 -0.059 2.505 -3.829 1.00 1.00 C ATOM 0 H ILE A 9 -1.951 2.495 -0.334 1.00 1.00 H new ATOM 0 HA ILE A 9 -1.035 5.031 -0.877 1.00 1.00 H new ATOM 0 HB ILE A 9 -2.626 3.102 -2.619 1.00 1.00 H new ATOM 0 HG12 ILE A 9 0.309 3.530 -1.999 1.00 1.00 H new ATOM 0 HG13 ILE A 9 -0.630 2.061 -1.826 1.00 1.00 H new ATOM 0 HG21 ILE A 9 -1.674 4.300 -4.524 1.00 1.00 H new ATOM 0 HG22 ILE A 9 -2.725 5.353 -3.547 1.00 1.00 H new ATOM 0 HG23 ILE A 9 -0.956 5.497 -3.419 1.00 1.00 H new ATOM 0 HD11 ILE A 9 0.861 1.925 -3.755 1.00 1.00 H new ATOM 0 HD12 ILE A 9 -0.840 1.890 -4.276 1.00 1.00 H new ATOM 0 HD13 ILE A 9 0.114 3.382 -4.452 1.00 1.00 H new ATOM 128 N GLN A 10 -4.323 4.840 -0.950 1.00 1.00 N ATOM 129 CA GLN A 10 -5.540 5.640 -0.931 1.00 1.00 C ATOM 130 C GLN A 10 -5.615 6.484 0.340 1.00 1.00 C ATOM 131 O GLN A 10 -6.328 7.487 0.388 1.00 1.00 O ATOM 132 CB GLN A 10 -6.774 4.739 -1.033 1.00 1.00 C ATOM 133 CG GLN A 10 -7.056 4.254 -2.445 1.00 1.00 C ATOM 134 CD GLN A 10 -8.448 3.671 -2.593 1.00 1.00 C ATOM 135 OE1 GLN A 10 -8.663 2.482 -2.361 1.00 1.00 O ATOM 136 NE2 GLN A 10 -9.402 4.509 -2.983 1.00 1.00 N ATOM 0 H GLN A 10 -4.474 3.837 -0.846 1.00 1.00 H new ATOM 0 HA GLN A 10 -5.518 6.309 -1.791 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.639 3.876 -0.381 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -7.643 5.284 -0.664 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -6.938 5.084 -3.141 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -6.319 3.500 -2.720 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -9.178 5.488 -3.164 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -10.358 4.174 -3.101 1.00 1.00 H new ATOM 145 N HIS A 11 -4.875 6.072 1.367 1.00 1.00 N ATOM 146 CA HIS A 11 -4.862 6.793 2.636 1.00 1.00 C ATOM 147 C HIS A 11 -3.757 7.843 2.662 1.00 1.00 C ATOM 148 O HIS A 11 -4.020 9.034 2.825 1.00 1.00 O ATOM 149 CB HIS A 11 -4.678 5.815 3.800 1.00 1.00 C ATOM 150 CG HIS A 11 -5.963 5.419 4.458 1.00 1.00 C ATOM 151 ND1 HIS A 11 -6.039 4.992 5.767 1.00 1.00 N ATOM 152 CD2 HIS A 11 -7.229 5.386 3.980 1.00 1.00 C ATOM 153 CE1 HIS A 11 -7.295 4.713 6.065 1.00 1.00 C ATOM 154 NE2 HIS A 11 -8.037 4.945 4.999 1.00 1.00 N ATOM 0 H HIS A 11 -4.278 5.245 1.345 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.820 7.302 2.742 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.175 4.919 3.435 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.023 6.268 4.544 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -7.545 5.656 2.983 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -7.654 4.356 7.019 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -9.047 4.817 4.941 1.00 1.00 H new ATOM 163 N THR A 12 -2.520 7.389 2.506 1.00 1.00 N ATOM 164 CA THR A 12 -1.368 8.285 2.516 1.00 1.00 C ATOM 165 C THR A 12 -0.830 8.502 1.106 1.00 1.00 C ATOM 166 O THR A 12 -0.452 9.615 0.738 1.00 1.00 O ATOM 167 CB THR A 12 -0.271 7.721 3.429 1.00 1.00 C ATOM 168 OG1 THR A 12 0.485 8.769 4.008 1.00 1.00 O ATOM 169 CG2 THR A 12 0.698 6.791 2.727 1.00 1.00 C ATOM 0 H THR A 12 -2.287 6.405 2.371 1.00 1.00 H new ATOM 0 HA THR A 12 -1.689 9.252 2.904 1.00 1.00 H new ATOM 0 HB THR A 12 -0.805 7.146 4.185 1.00 1.00 H new ATOM 0 HG1 THR A 12 1.178 8.390 4.588 1.00 1.00 H new ATOM 0 HG21 THR A 12 1.442 6.435 3.440 1.00 1.00 H new ATOM 0 HG22 THR A 12 0.153 5.941 2.316 1.00 1.00 H new ATOM 0 HG23 THR A 12 1.196 7.327 1.919 1.00 1.00 H new ATOM 177 N GLY A 13 -0.798 7.431 0.325 1.00 1.00 N ATOM 178 CA GLY A 13 -0.307 7.516 -1.031 1.00 1.00 C ATOM 179 C GLY A 13 1.153 7.132 -1.146 1.00 1.00 C ATOM 180 O GLY A 13 1.854 7.594 -2.046 1.00 1.00 O ATOM 0 H GLY A 13 -1.106 6.501 0.611 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.902 6.864 -1.671 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -0.442 8.533 -1.399 1.00 1.00 H new ATOM 184 N ASP A 14 1.613 6.281 -0.234 1.00 1.00 N ATOM 185 CA ASP A 14 3.000 5.835 -0.246 1.00 1.00 C ATOM 186 C ASP A 14 3.090 4.343 -0.547 1.00 1.00 C ATOM 187 O ASP A 14 2.955 3.491 0.342 1.00 1.00 O ATOM 188 CB ASP A 14 3.678 6.157 1.082 1.00 1.00 C ATOM 189 CG ASP A 14 5.155 5.817 1.080 1.00 1.00 C ATOM 190 OD1 ASP A 14 5.594 5.068 0.182 1.00 1.00 O ATOM 191 OD2 ASP A 14 5.876 6.301 1.979 1.00 1.00 O ATOM 0 H ASP A 14 1.048 5.889 0.519 1.00 1.00 H new ATOM 0 HA ASP A 14 3.522 6.372 -1.039 1.00 1.00 H new ATOM 0 HB2 ASP A 14 3.553 7.217 1.302 1.00 1.00 H new ATOM 0 HB3 ASP A 14 3.183 5.606 1.881 1.00 1.00 H new ATOM 196 N VAL A 15 3.324 4.045 -1.816 1.00 1.00 N ATOM 197 CA VAL A 15 3.440 2.676 -2.280 1.00 1.00 C ATOM 198 C VAL A 15 4.555 1.951 -1.552 1.00 1.00 C ATOM 199 O VAL A 15 4.369 0.842 -1.058 1.00 1.00 O ATOM 200 CB VAL A 15 3.708 2.632 -3.791 1.00 1.00 C ATOM 201 CG1 VAL A 15 3.784 1.196 -4.293 1.00 1.00 C ATOM 202 CG2 VAL A 15 2.649 3.419 -4.549 1.00 1.00 C ATOM 0 H VAL A 15 3.438 4.745 -2.549 1.00 1.00 H new ATOM 0 HA VAL A 15 2.494 2.177 -2.070 1.00 1.00 H new ATOM 0 HB VAL A 15 4.675 3.100 -3.975 1.00 1.00 H new ATOM 0 HG11 VAL A 15 3.975 1.195 -5.366 1.00 1.00 H new ATOM 0 HG12 VAL A 15 4.592 0.674 -3.781 1.00 1.00 H new ATOM 0 HG13 VAL A 15 2.840 0.690 -4.092 1.00 1.00 H new ATOM 0 HG21 VAL A 15 2.858 3.375 -5.618 1.00 1.00 H new ATOM 0 HG22 VAL A 15 1.667 2.989 -4.353 1.00 1.00 H new ATOM 0 HG23 VAL A 15 2.662 4.458 -4.220 1.00 1.00 H new ATOM 212 N LYS A 16 5.714 2.587 -1.484 1.00 1.00 N ATOM 213 CA LYS A 16 6.861 2.002 -0.808 1.00 1.00 C ATOM 214 C LYS A 16 6.547 1.769 0.663 1.00 1.00 C ATOM 215 O LYS A 16 7.052 0.827 1.275 1.00 1.00 O ATOM 216 CB LYS A 16 8.085 2.910 -0.945 1.00 1.00 C ATOM 217 CG LYS A 16 8.876 2.682 -2.223 1.00 1.00 C ATOM 218 CD LYS A 16 10.330 3.096 -2.059 1.00 1.00 C ATOM 219 CE LYS A 16 11.170 2.676 -3.254 1.00 1.00 C ATOM 220 NZ LYS A 16 11.842 1.367 -3.029 1.00 1.00 N ATOM 0 H LYS A 16 5.885 3.508 -1.888 1.00 1.00 H new ATOM 0 HA LYS A 16 7.083 1.043 -1.277 1.00 1.00 H new ATOM 0 HB2 LYS A 16 7.760 3.950 -0.910 1.00 1.00 H new ATOM 0 HB3 LYS A 16 8.741 2.752 -0.089 1.00 1.00 H new ATOM 0 HG2 LYS A 16 8.825 1.629 -2.501 1.00 1.00 H new ATOM 0 HG3 LYS A 16 8.425 3.249 -3.038 1.00 1.00 H new ATOM 0 HD2 LYS A 16 10.389 4.177 -1.934 1.00 1.00 H new ATOM 0 HD3 LYS A 16 10.736 2.648 -1.152 1.00 1.00 H new ATOM 0 HE2 LYS A 16 10.536 2.611 -4.138 1.00 1.00 H new ATOM 0 HE3 LYS A 16 11.921 3.440 -3.456 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 12.405 1.117 -3.867 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 12.467 1.435 -2.200 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 11.125 0.633 -2.862 1.00 1.00 H new ATOM 234 N ALA A 17 5.701 2.626 1.225 1.00 1.00 N ATOM 235 CA ALA A 17 5.318 2.500 2.620 1.00 1.00 C ATOM 236 C ALA A 17 4.536 1.221 2.844 1.00 1.00 C ATOM 237 O ALA A 17 4.939 0.370 3.640 1.00 1.00 O ATOM 238 CB ALA A 17 4.506 3.702 3.074 1.00 1.00 C ATOM 0 H ALA A 17 5.271 3.411 0.736 1.00 1.00 H new ATOM 0 HA ALA A 17 6.230 2.461 3.216 1.00 1.00 H new ATOM 0 HB1 ALA A 17 4.233 3.581 4.122 1.00 1.00 H new ATOM 0 HB2 ALA A 17 5.100 4.608 2.956 1.00 1.00 H new ATOM 0 HB3 ALA A 17 3.602 3.780 2.470 1.00 1.00 H new ATOM 244 N CYS A 18 3.422 1.067 2.132 1.00 1.00 N ATOM 245 CA CYS A 18 2.629 -0.143 2.280 1.00 1.00 C ATOM 246 C CYS A 18 3.360 -1.329 1.686 1.00 1.00 C ATOM 247 O CYS A 18 3.177 -2.464 2.111 1.00 1.00 O ATOM 248 CB CYS A 18 1.282 0.001 1.610 1.00 1.00 C ATOM 249 SG CYS A 18 -0.055 -0.892 2.481 1.00 1.00 S ATOM 0 H CYS A 18 3.058 1.747 1.465 1.00 1.00 H new ATOM 0 HA CYS A 18 2.474 -0.307 3.346 1.00 1.00 H new ATOM 0 HB2 CYS A 18 1.025 1.058 1.550 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.351 -0.369 0.587 1.00 1.00 H new ATOM 254 N GLU A 19 4.193 -1.050 0.700 1.00 1.00 N ATOM 255 CA GLU A 19 4.974 -2.093 0.040 1.00 1.00 C ATOM 256 C GLU A 19 5.641 -2.975 1.081 1.00 1.00 C ATOM 257 O GLU A 19 5.572 -4.203 1.023 1.00 1.00 O ATOM 258 CB GLU A 19 6.038 -1.478 -0.860 1.00 1.00 C ATOM 259 CG GLU A 19 5.569 -1.228 -2.270 1.00 1.00 C ATOM 260 CD GLU A 19 6.238 -2.133 -3.285 1.00 1.00 C ATOM 261 OE1 GLU A 19 7.362 -1.806 -3.723 1.00 1.00 O ATOM 262 OE2 GLU A 19 5.640 -3.169 -3.644 1.00 1.00 O ATOM 0 H GLU A 19 4.350 -0.111 0.335 1.00 1.00 H new ATOM 0 HA GLU A 19 4.300 -2.693 -0.571 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.369 -0.535 -0.424 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.905 -2.139 -0.887 1.00 1.00 H new ATOM 0 HG2 GLU A 19 4.490 -1.372 -2.319 1.00 1.00 H new ATOM 0 HG3 GLU A 19 5.765 -0.189 -2.533 1.00 1.00 H new ATOM 269 N GLU A 20 6.277 -2.321 2.039 1.00 1.00 N ATOM 270 CA GLU A 20 6.961 -3.015 3.122 1.00 1.00 C ATOM 271 C GLU A 20 5.989 -3.343 4.253 1.00 1.00 C ATOM 272 O GLU A 20 6.109 -4.379 4.906 1.00 1.00 O ATOM 273 CB GLU A 20 8.113 -2.163 3.656 1.00 1.00 C ATOM 274 CG GLU A 20 9.333 -2.153 2.748 1.00 1.00 C ATOM 275 CD GLU A 20 10.547 -1.535 3.411 1.00 1.00 C ATOM 276 OE1 GLU A 20 10.693 -0.296 3.348 1.00 1.00 O ATOM 277 OE2 GLU A 20 11.353 -2.290 3.995 1.00 1.00 O ATOM 0 H GLU A 20 6.335 -1.304 2.090 1.00 1.00 H new ATOM 0 HA GLU A 20 7.363 -3.948 2.727 1.00 1.00 H new ATOM 0 HB2 GLU A 20 7.764 -1.140 3.793 1.00 1.00 H new ATOM 0 HB3 GLU A 20 8.404 -2.535 4.638 1.00 1.00 H new ATOM 0 HG2 GLU A 20 9.567 -3.175 2.449 1.00 1.00 H new ATOM 0 HG3 GLU A 20 9.100 -1.600 1.838 1.00 1.00 H new ATOM 284 N ALA A 21 5.028 -2.451 4.480 1.00 1.00 N ATOM 285 CA ALA A 21 4.038 -2.645 5.536 1.00 1.00 C ATOM 286 C ALA A 21 2.956 -3.646 5.124 1.00 1.00 C ATOM 287 O ALA A 21 2.108 -4.018 5.934 1.00 1.00 O ATOM 288 CB ALA A 21 3.406 -1.314 5.913 1.00 1.00 C ATOM 0 H ALA A 21 4.914 -1.588 3.948 1.00 1.00 H new ATOM 0 HA ALA A 21 4.555 -3.057 6.402 1.00 1.00 H new ATOM 0 HB1 ALA A 21 2.670 -1.471 6.701 1.00 1.00 H new ATOM 0 HB2 ALA A 21 4.178 -0.632 6.269 1.00 1.00 H new ATOM 0 HB3 ALA A 21 2.916 -0.883 5.040 1.00 1.00 H new ATOM 294 N CYS A 22 2.985 -4.076 3.864 1.00 1.00 N ATOM 295 CA CYS A 22 2.002 -5.027 3.357 1.00 1.00 C ATOM 296 C CYS A 22 2.671 -6.324 2.901 1.00 1.00 C ATOM 297 O CYS A 22 2.056 -7.137 2.211 1.00 1.00 O ATOM 298 CB CYS A 22 1.216 -4.411 2.194 1.00 1.00 C ATOM 299 SG CYS A 22 -0.359 -5.253 1.840 1.00 1.00 S ATOM 0 H CYS A 22 3.679 -3.780 3.177 1.00 1.00 H new ATOM 0 HA CYS A 22 1.316 -5.263 4.170 1.00 1.00 H new ATOM 0 HB2 CYS A 22 1.014 -3.364 2.419 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.837 -4.431 1.298 1.00 1.00 H new ATOM 304 N GLN A 23 3.928 -6.514 3.291 1.00 1.00 N ATOM 305 CA GLN A 23 4.668 -7.714 2.919 1.00 1.00 C ATOM 306 C GLN A 23 5.265 -8.389 4.150 1.00 1.00 C ATOM 307 O GLN A 23 5.492 -9.616 4.100 1.00 1.00 O ATOM 308 CB GLN A 23 5.778 -7.368 1.924 1.00 1.00 C ATOM 309 CG GLN A 23 6.867 -6.481 2.508 1.00 1.00 C ATOM 310 CD GLN A 23 8.156 -7.235 2.768 1.00 1.00 C ATOM 311 OE1 GLN A 23 8.179 -8.207 3.524 1.00 1.00 O ATOM 312 NE2 GLN A 23 9.240 -6.790 2.143 1.00 1.00 N ATOM 313 OXT GLN A 23 5.500 -7.684 5.154 1.00 1.00 O ATOM 0 H GLN A 23 4.454 -5.854 3.863 1.00 1.00 H new ATOM 0 HA GLN A 23 3.971 -8.408 2.448 1.00 1.00 H new ATOM 0 HB2 GLN A 23 6.229 -8.291 1.561 1.00 1.00 H new ATOM 0 HB3 GLN A 23 5.338 -6.868 1.061 1.00 1.00 H new ATOM 0 HG2 GLN A 23 7.065 -5.656 1.823 1.00 1.00 H new ATOM 0 HG3 GLN A 23 6.512 -6.043 3.441 1.00 1.00 H new ATOM 0 HE21 GLN A 23 9.176 -5.981 1.525 1.00 1.00 H new ATOM 0 HE22 GLN A 23 10.136 -7.257 2.281 1.00 1.00 H new TER 322 GLN A 23