USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=3 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= -0.23 K(o=-0.23,f=-1.4) USER MOD Single : A 1 ASN N :NH3+ 149:sc= 0.011 (180deg=-0.195) USER MOD Single : A 10 GLN : amide:sc= -1.89! C(o=-1.9!,f=-4.7!) USER MOD Single : A 11 HIS : no HD1:sc= -1.14 X(o=-1.1,f=-0.66) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -153:sc= -1.46 (180deg=-2.74!) USER MOD Single : A 23 GLN : amide:sc= -0.929 K(o=-0.93,f=-5.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -4.356 -5.286 -8.098 1.00 1.00 N ATOM 2 CA ASN A 1 -3.542 -4.945 -6.903 1.00 1.00 C ATOM 3 C ASN A 1 -4.189 -5.472 -5.626 1.00 1.00 C ATOM 4 O ASN A 1 -5.236 -6.116 -5.669 1.00 1.00 O ATOM 5 CB ASN A 1 -3.397 -3.423 -6.831 1.00 1.00 C ATOM 6 CG ASN A 1 -4.736 -2.712 -6.851 1.00 1.00 C ATOM 7 OD1 ASN A 1 -5.362 -2.514 -5.810 1.00 1.00 O ATOM 8 ND2 ASN A 1 -5.182 -2.325 -8.040 1.00 1.00 N ATOM 0 H1 ASN A 1 -4.240 -4.546 -8.820 1.00 1.00 H new ATOM 0 H2 ASN A 1 -4.041 -6.199 -8.484 1.00 1.00 H new ATOM 0 H3 ASN A 1 -5.358 -5.352 -7.828 1.00 1.00 H new ATOM 0 HA ASN A 1 -2.562 -5.414 -6.992 1.00 1.00 H new ATOM 0 HB2 ASN A 1 -2.860 -3.155 -5.921 1.00 1.00 H new ATOM 0 HB3 ASN A 1 -2.793 -3.078 -7.671 1.00 1.00 H new ATOM 0 HD21 ASN A 1 -6.077 -1.842 -8.116 1.00 1.00 H new ATOM 0 HD22 ASN A 1 -4.629 -2.510 -8.877 1.00 1.00 H new ATOM 17 N ASP A 2 -3.558 -5.192 -4.490 1.00 1.00 N ATOM 18 CA ASP A 2 -4.071 -5.636 -3.199 1.00 1.00 C ATOM 19 C ASP A 2 -4.825 -4.509 -2.496 1.00 1.00 C ATOM 20 O ASP A 2 -4.424 -3.347 -2.566 1.00 1.00 O ATOM 21 CB ASP A 2 -2.925 -6.129 -2.314 1.00 1.00 C ATOM 22 CG ASP A 2 -2.661 -7.613 -2.482 1.00 1.00 C ATOM 23 OD1 ASP A 2 -2.223 -8.017 -3.579 1.00 1.00 O ATOM 24 OD2 ASP A 2 -2.893 -8.370 -1.515 1.00 1.00 O ATOM 0 H ASP A 2 -2.690 -4.659 -4.437 1.00 1.00 H new ATOM 0 HA ASP A 2 -4.765 -6.458 -3.374 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -2.019 -5.572 -2.554 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -3.160 -5.921 -1.270 1.00 1.00 H new ATOM 29 N PRO A 3 -5.928 -4.839 -1.802 1.00 1.00 N ATOM 30 CA PRO A 3 -6.731 -3.846 -1.082 1.00 1.00 C ATOM 31 C PRO A 3 -5.919 -3.128 -0.020 1.00 1.00 C ATOM 32 O PRO A 3 -6.072 -1.928 0.197 1.00 1.00 O ATOM 33 CB PRO A 3 -7.849 -4.672 -0.436 1.00 1.00 C ATOM 34 CG PRO A 3 -7.349 -6.077 -0.441 1.00 1.00 C ATOM 35 CD PRO A 3 -6.476 -6.197 -1.655 1.00 1.00 C ATOM 0 HA PRO A 3 -7.103 -3.065 -1.745 1.00 1.00 H new ATOM 0 HB2 PRO A 3 -8.055 -4.331 0.579 1.00 1.00 H new ATOM 0 HB3 PRO A 3 -8.779 -4.583 -0.997 1.00 1.00 H new ATOM 0 HG2 PRO A 3 -6.787 -6.295 0.467 1.00 1.00 H new ATOM 0 HG3 PRO A 3 -8.176 -6.786 -0.483 1.00 1.00 H new ATOM 0 HD2 PRO A 3 -5.688 -6.937 -1.515 1.00 1.00 H new ATOM 0 HD3 PRO A 3 -7.045 -6.500 -2.534 1.00 1.00 H new ATOM 43 N CYS A 4 -5.049 -3.879 0.629 1.00 1.00 N ATOM 44 CA CYS A 4 -4.187 -3.336 1.671 1.00 1.00 C ATOM 45 C CYS A 4 -3.316 -2.217 1.107 1.00 1.00 C ATOM 46 O CYS A 4 -3.493 -1.042 1.440 1.00 1.00 O ATOM 47 CB CYS A 4 -3.322 -4.455 2.270 1.00 1.00 C ATOM 48 SG CYS A 4 -1.738 -3.910 2.997 1.00 1.00 S ATOM 0 H CYS A 4 -4.918 -4.875 0.453 1.00 1.00 H new ATOM 0 HA CYS A 4 -4.806 -2.916 2.464 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -3.900 -4.966 3.040 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -3.112 -5.187 1.490 1.00 1.00 H new ATOM 53 N GLU A 5 -2.384 -2.589 0.238 1.00 1.00 N ATOM 54 CA GLU A 5 -1.499 -1.616 -0.381 1.00 1.00 C ATOM 55 C GLU A 5 -2.317 -0.523 -1.063 1.00 1.00 C ATOM 56 O GLU A 5 -1.891 0.631 -1.144 1.00 1.00 O ATOM 57 CB GLU A 5 -0.564 -2.295 -1.385 1.00 1.00 C ATOM 58 CG GLU A 5 0.041 -3.591 -0.873 1.00 1.00 C ATOM 59 CD GLU A 5 1.032 -4.197 -1.847 1.00 1.00 C ATOM 60 OE1 GLU A 5 0.974 -3.848 -3.046 1.00 1.00 O ATOM 61 OE2 GLU A 5 1.865 -5.019 -1.412 1.00 1.00 O ATOM 0 H GLU A 5 -2.223 -3.554 -0.052 1.00 1.00 H new ATOM 0 HA GLU A 5 -0.886 -1.160 0.396 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -1.116 -2.499 -2.302 1.00 1.00 H new ATOM 0 HB3 GLU A 5 0.240 -1.606 -1.644 1.00 1.00 H new ATOM 0 HG2 GLU A 5 0.540 -3.404 0.078 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -0.757 -4.308 -0.679 1.00 1.00 H new ATOM 68 N GLU A 6 -3.510 -0.891 -1.526 1.00 1.00 N ATOM 69 CA GLU A 6 -4.401 0.054 -2.176 1.00 1.00 C ATOM 70 C GLU A 6 -4.940 1.046 -1.152 1.00 1.00 C ATOM 71 O GLU A 6 -5.054 2.242 -1.425 1.00 1.00 O ATOM 72 CB GLU A 6 -5.549 -0.694 -2.860 1.00 1.00 C ATOM 73 CG GLU A 6 -6.702 0.200 -3.280 1.00 1.00 C ATOM 74 CD GLU A 6 -7.149 -0.050 -4.707 1.00 1.00 C ATOM 75 OE1 GLU A 6 -6.588 0.584 -5.624 1.00 1.00 O ATOM 76 OE2 GLU A 6 -8.062 -0.880 -4.906 1.00 1.00 O ATOM 0 H GLU A 6 -3.878 -1.840 -1.460 1.00 1.00 H new ATOM 0 HA GLU A 6 -3.848 0.606 -2.936 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -5.162 -1.208 -3.740 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -5.925 -1.461 -2.182 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -7.544 0.040 -2.607 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -6.404 1.243 -3.175 1.00 1.00 H new ATOM 83 N VAL A 7 -5.249 0.539 0.038 1.00 1.00 N ATOM 84 CA VAL A 7 -5.754 1.373 1.113 1.00 1.00 C ATOM 85 C VAL A 7 -4.682 2.364 1.537 1.00 1.00 C ATOM 86 O VAL A 7 -4.977 3.508 1.884 1.00 1.00 O ATOM 87 CB VAL A 7 -6.189 0.528 2.324 1.00 1.00 C ATOM 88 CG1 VAL A 7 -6.506 1.410 3.525 1.00 1.00 C ATOM 89 CG2 VAL A 7 -7.387 -0.341 1.965 1.00 1.00 C ATOM 0 H VAL A 7 -5.157 -0.448 0.278 1.00 1.00 H new ATOM 0 HA VAL A 7 -6.629 1.909 0.744 1.00 1.00 H new ATOM 0 HB VAL A 7 -5.358 -0.122 2.597 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -6.810 0.785 4.365 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -5.620 1.982 3.800 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -7.315 2.095 3.270 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -7.681 -0.932 2.833 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -8.219 0.294 1.660 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -7.120 -1.008 1.146 1.00 1.00 H new ATOM 99 N CYS A 8 -3.433 1.917 1.490 1.00 1.00 N ATOM 100 CA CYS A 8 -2.307 2.768 1.854 1.00 1.00 C ATOM 101 C CYS A 8 -2.146 3.896 0.853 1.00 1.00 C ATOM 102 O CYS A 8 -2.305 5.067 1.188 1.00 1.00 O ATOM 103 CB CYS A 8 -1.010 1.964 1.907 1.00 1.00 C ATOM 104 SG CYS A 8 -0.839 0.902 3.370 1.00 1.00 S ATOM 0 H CYS A 8 -3.175 0.973 1.204 1.00 1.00 H new ATOM 0 HA CYS A 8 -2.514 3.182 2.841 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -0.946 1.343 1.014 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -0.168 2.655 1.875 1.00 1.00 H new ATOM 109 N ILE A 9 -1.823 3.536 -0.384 1.00 1.00 N ATOM 110 CA ILE A 9 -1.634 4.523 -1.435 1.00 1.00 C ATOM 111 C ILE A 9 -2.799 5.511 -1.480 1.00 1.00 C ATOM 112 O ILE A 9 -2.597 6.716 -1.624 1.00 1.00 O ATOM 113 CB ILE A 9 -1.463 3.843 -2.808 1.00 1.00 C ATOM 114 CG1 ILE A 9 -0.137 3.080 -2.849 1.00 1.00 C ATOM 115 CG2 ILE A 9 -1.530 4.867 -3.934 1.00 1.00 C ATOM 116 CD1 ILE A 9 -0.306 1.596 -3.068 1.00 1.00 C ATOM 0 H ILE A 9 -1.687 2.570 -0.681 1.00 1.00 H new ATOM 0 HA ILE A 9 -0.723 5.075 -1.205 1.00 1.00 H new ATOM 0 HB ILE A 9 -2.281 3.137 -2.951 1.00 1.00 H new ATOM 0 HG12 ILE A 9 0.484 3.489 -3.646 1.00 1.00 H new ATOM 0 HG13 ILE A 9 0.397 3.243 -1.913 1.00 1.00 H new ATOM 0 HG21 ILE A 9 -1.407 4.363 -4.892 1.00 1.00 H new ATOM 0 HG22 ILE A 9 -2.496 5.371 -3.911 1.00 1.00 H new ATOM 0 HG23 ILE A 9 -0.735 5.601 -3.806 1.00 1.00 H new ATOM 0 HD11 ILE A 9 0.673 1.117 -3.086 1.00 1.00 H new ATOM 0 HD12 ILE A 9 -0.901 1.174 -2.258 1.00 1.00 H new ATOM 0 HD13 ILE A 9 -0.812 1.424 -4.018 1.00 1.00 H new ATOM 128 N GLN A 10 -4.016 4.998 -1.351 1.00 1.00 N ATOM 129 CA GLN A 10 -5.197 5.851 -1.372 1.00 1.00 C ATOM 130 C GLN A 10 -5.331 6.651 -0.074 1.00 1.00 C ATOM 131 O GLN A 10 -6.084 7.623 -0.014 1.00 1.00 O ATOM 132 CB GLN A 10 -6.455 5.022 -1.621 1.00 1.00 C ATOM 133 CG GLN A 10 -6.905 4.251 -0.404 1.00 1.00 C ATOM 134 CD GLN A 10 -8.053 3.306 -0.697 1.00 1.00 C ATOM 135 OE1 GLN A 10 -7.845 2.168 -1.119 1.00 1.00 O ATOM 136 NE2 GLN A 10 -9.276 3.774 -0.475 1.00 1.00 N ATOM 0 H GLN A 10 -4.210 4.004 -1.232 1.00 1.00 H new ATOM 0 HA GLN A 10 -5.079 6.560 -2.191 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -7.260 5.682 -1.944 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -6.268 4.324 -2.437 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -6.064 3.681 -0.009 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -7.208 4.953 0.373 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -9.403 4.724 -0.125 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -10.088 3.184 -0.655 1.00 1.00 H new ATOM 145 N HIS A 11 -4.602 6.241 0.965 1.00 1.00 N ATOM 146 CA HIS A 11 -4.654 6.931 2.251 1.00 1.00 C ATOM 147 C HIS A 11 -3.478 7.888 2.417 1.00 1.00 C ATOM 148 O HIS A 11 -3.661 9.073 2.695 1.00 1.00 O ATOM 149 CB HIS A 11 -4.665 5.919 3.398 1.00 1.00 C ATOM 150 CG HIS A 11 -6.031 5.400 3.725 1.00 1.00 C ATOM 151 ND1 HIS A 11 -6.317 4.713 4.886 1.00 1.00 N ATOM 152 CD2 HIS A 11 -7.195 5.473 3.038 1.00 1.00 C ATOM 153 CE1 HIS A 11 -7.597 4.385 4.897 1.00 1.00 C ATOM 154 NE2 HIS A 11 -8.152 4.835 3.787 1.00 1.00 N ATOM 0 H HIS A 11 -3.972 5.439 0.940 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.574 7.514 2.276 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.019 5.080 3.138 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.240 6.385 4.287 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -7.343 5.946 2.078 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -8.103 3.841 5.681 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -9.133 4.726 3.528 1.00 1.00 H new ATOM 163 N THR A 12 -2.271 7.363 2.252 1.00 1.00 N ATOM 164 CA THR A 12 -1.060 8.165 2.391 1.00 1.00 C ATOM 165 C THR A 12 -0.443 8.472 1.031 1.00 1.00 C ATOM 166 O THR A 12 0.081 9.564 0.809 1.00 1.00 O ATOM 167 CB THR A 12 -0.042 7.435 3.272 1.00 1.00 C ATOM 168 OG1 THR A 12 -0.587 7.171 4.553 1.00 1.00 O ATOM 169 CG2 THR A 12 1.244 8.208 3.471 1.00 1.00 C ATOM 0 H THR A 12 -2.103 6.384 2.021 1.00 1.00 H new ATOM 0 HA THR A 12 -1.334 9.109 2.862 1.00 1.00 H new ATOM 0 HB THR A 12 0.188 6.511 2.741 1.00 1.00 H new ATOM 0 HG1 THR A 12 0.077 6.703 5.101 1.00 1.00 H new ATOM 0 HG21 THR A 12 1.920 7.633 4.104 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.715 8.385 2.504 1.00 1.00 H new ATOM 0 HG23 THR A 12 1.024 9.163 3.948 1.00 1.00 H new ATOM 177 N GLY A 13 -0.511 7.505 0.124 1.00 1.00 N ATOM 178 CA GLY A 13 0.041 7.693 -1.199 1.00 1.00 C ATOM 179 C GLY A 13 1.499 7.291 -1.290 1.00 1.00 C ATOM 180 O GLY A 13 2.332 8.061 -1.768 1.00 1.00 O ATOM 0 H GLY A 13 -0.940 6.593 0.284 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.537 7.109 -1.915 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -0.061 8.740 -1.485 1.00 1.00 H new ATOM 184 N ASP A 14 1.808 6.079 -0.840 1.00 1.00 N ATOM 185 CA ASP A 14 3.176 5.579 -0.884 1.00 1.00 C ATOM 186 C ASP A 14 3.198 4.066 -1.070 1.00 1.00 C ATOM 187 O ASP A 14 3.106 3.286 -0.111 1.00 1.00 O ATOM 188 CB ASP A 14 3.935 5.981 0.373 1.00 1.00 C ATOM 189 CG ASP A 14 5.438 5.922 0.187 1.00 1.00 C ATOM 190 OD1 ASP A 14 5.888 5.462 -0.884 1.00 1.00 O ATOM 191 OD2 ASP A 14 6.168 6.338 1.112 1.00 1.00 O ATOM 0 H ASP A 14 1.132 5.427 -0.442 1.00 1.00 H new ATOM 0 HA ASP A 14 3.674 6.030 -1.742 1.00 1.00 H new ATOM 0 HB2 ASP A 14 3.647 6.992 0.660 1.00 1.00 H new ATOM 0 HB3 ASP A 14 3.647 5.323 1.193 1.00 1.00 H new ATOM 196 N VAL A 15 3.320 3.672 -2.327 1.00 1.00 N ATOM 197 CA VAL A 15 3.354 2.271 -2.705 1.00 1.00 C ATOM 198 C VAL A 15 4.468 1.532 -1.988 1.00 1.00 C ATOM 199 O VAL A 15 4.224 0.549 -1.298 1.00 1.00 O ATOM 200 CB VAL A 15 3.537 2.113 -4.221 1.00 1.00 C ATOM 201 CG1 VAL A 15 3.573 0.644 -4.619 1.00 1.00 C ATOM 202 CG2 VAL A 15 2.445 2.851 -4.979 1.00 1.00 C ATOM 0 H VAL A 15 3.398 4.316 -3.114 1.00 1.00 H new ATOM 0 HA VAL A 15 2.397 1.839 -2.412 1.00 1.00 H new ATOM 0 HB VAL A 15 4.496 2.557 -4.489 1.00 1.00 H new ATOM 0 HG11 VAL A 15 3.703 0.562 -5.698 1.00 1.00 H new ATOM 0 HG12 VAL A 15 4.404 0.151 -4.115 1.00 1.00 H new ATOM 0 HG13 VAL A 15 2.637 0.166 -4.330 1.00 1.00 H new ATOM 0 HG21 VAL A 15 2.597 2.724 -6.051 1.00 1.00 H new ATOM 0 HG22 VAL A 15 1.472 2.447 -4.700 1.00 1.00 H new ATOM 0 HG23 VAL A 15 2.483 3.912 -4.730 1.00 1.00 H new ATOM 212 N LYS A 16 5.690 2.010 -2.159 1.00 1.00 N ATOM 213 CA LYS A 16 6.842 1.385 -1.523 1.00 1.00 C ATOM 214 C LYS A 16 6.648 1.309 -0.013 1.00 1.00 C ATOM 215 O LYS A 16 7.147 0.392 0.641 1.00 1.00 O ATOM 216 CB LYS A 16 8.122 2.156 -1.854 1.00 1.00 C ATOM 217 CG LYS A 16 8.161 3.558 -1.265 1.00 1.00 C ATOM 218 CD LYS A 16 9.364 3.751 -0.355 1.00 1.00 C ATOM 219 CE LYS A 16 10.654 3.852 -1.151 1.00 1.00 C ATOM 220 NZ LYS A 16 11.128 2.518 -1.613 1.00 1.00 N ATOM 0 H LYS A 16 5.911 2.826 -2.730 1.00 1.00 H new ATOM 0 HA LYS A 16 6.936 0.371 -1.911 1.00 1.00 H new ATOM 0 HB2 LYS A 16 8.980 1.593 -1.486 1.00 1.00 H new ATOM 0 HB3 LYS A 16 8.225 2.223 -2.937 1.00 1.00 H new ATOM 0 HG2 LYS A 16 8.193 4.291 -2.071 1.00 1.00 H new ATOM 0 HG3 LYS A 16 7.246 3.742 -0.703 1.00 1.00 H new ATOM 0 HD2 LYS A 16 9.230 4.655 0.240 1.00 1.00 H new ATOM 0 HD3 LYS A 16 9.431 2.917 0.344 1.00 1.00 H new ATOM 0 HE2 LYS A 16 10.499 4.501 -2.013 1.00 1.00 H new ATOM 0 HE3 LYS A 16 11.424 4.318 -0.536 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 12.161 2.538 -1.730 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 10.873 1.796 -0.909 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 10.681 2.287 -2.523 1.00 1.00 H new ATOM 234 N ALA A 17 5.910 2.269 0.535 1.00 1.00 N ATOM 235 CA ALA A 17 5.651 2.293 1.964 1.00 1.00 C ATOM 236 C ALA A 17 4.825 1.091 2.375 1.00 1.00 C ATOM 237 O ALA A 17 5.255 0.290 3.208 1.00 1.00 O ATOM 238 CB ALA A 17 4.954 3.579 2.373 1.00 1.00 C ATOM 0 H ALA A 17 5.485 3.035 0.012 1.00 1.00 H new ATOM 0 HA ALA A 17 6.611 2.250 2.479 1.00 1.00 H new ATOM 0 HB1 ALA A 17 4.773 3.569 3.448 1.00 1.00 H new ATOM 0 HB2 ALA A 17 5.585 4.431 2.119 1.00 1.00 H new ATOM 0 HB3 ALA A 17 4.004 3.661 1.846 1.00 1.00 H new ATOM 244 N CYS A 18 3.644 0.945 1.782 1.00 1.00 N ATOM 245 CA CYS A 18 2.807 -0.199 2.118 1.00 1.00 C ATOM 246 C CYS A 18 3.434 -1.473 1.591 1.00 1.00 C ATOM 247 O CYS A 18 3.259 -2.549 2.155 1.00 1.00 O ATOM 248 CB CYS A 18 1.411 -0.051 1.548 1.00 1.00 C ATOM 249 SG CYS A 18 0.113 -0.731 2.639 1.00 1.00 S ATOM 0 H CYS A 18 3.255 1.583 1.088 1.00 1.00 H new ATOM 0 HA CYS A 18 2.731 -0.247 3.204 1.00 1.00 H new ATOM 0 HB2 CYS A 18 1.209 1.005 1.368 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.365 -0.554 0.582 1.00 1.00 H new ATOM 254 N GLU A 19 4.175 -1.338 0.506 1.00 1.00 N ATOM 255 CA GLU A 19 4.851 -2.476 -0.111 1.00 1.00 C ATOM 256 C GLU A 19 5.581 -3.286 0.946 1.00 1.00 C ATOM 257 O GLU A 19 5.509 -4.514 0.975 1.00 1.00 O ATOM 258 CB GLU A 19 5.838 -2.003 -1.168 1.00 1.00 C ATOM 259 CG GLU A 19 5.196 -1.677 -2.493 1.00 1.00 C ATOM 260 CD GLU A 19 5.672 -2.576 -3.617 1.00 1.00 C ATOM 261 OE1 GLU A 19 5.190 -3.725 -3.703 1.00 1.00 O ATOM 262 OE2 GLU A 19 6.528 -2.131 -4.412 1.00 1.00 O ATOM 0 H GLU A 19 4.327 -0.450 0.029 1.00 1.00 H new ATOM 0 HA GLU A 19 4.099 -3.104 -0.589 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.357 -1.119 -0.798 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.592 -2.775 -1.320 1.00 1.00 H new ATOM 0 HG2 GLU A 19 4.114 -1.765 -2.398 1.00 1.00 H new ATOM 0 HG3 GLU A 19 5.410 -0.639 -2.749 1.00 1.00 H new ATOM 269 N GLU A 20 6.277 -2.574 1.820 1.00 1.00 N ATOM 270 CA GLU A 20 7.023 -3.203 2.900 1.00 1.00 C ATOM 271 C GLU A 20 6.168 -3.309 4.162 1.00 1.00 C ATOM 272 O GLU A 20 6.369 -4.204 4.983 1.00 1.00 O ATOM 273 CB GLU A 20 8.294 -2.415 3.197 1.00 1.00 C ATOM 274 CG GLU A 20 8.025 -0.964 3.525 1.00 1.00 C ATOM 275 CD GLU A 20 9.259 -0.234 4.021 1.00 1.00 C ATOM 276 OE1 GLU A 20 9.612 -0.403 5.207 1.00 1.00 O ATOM 277 OE2 GLU A 20 9.872 0.506 3.223 1.00 1.00 O ATOM 0 H GLU A 20 6.341 -1.556 1.802 1.00 1.00 H new ATOM 0 HA GLU A 20 7.296 -4.209 2.581 1.00 1.00 H new ATOM 0 HB2 GLU A 20 8.817 -2.880 4.033 1.00 1.00 H new ATOM 0 HB3 GLU A 20 8.959 -2.470 2.335 1.00 1.00 H new ATOM 0 HG2 GLU A 20 7.643 -0.460 2.637 1.00 1.00 H new ATOM 0 HG3 GLU A 20 7.245 -0.907 4.284 1.00 1.00 H new ATOM 284 N ALA A 21 5.217 -2.390 4.312 1.00 1.00 N ATOM 285 CA ALA A 21 4.340 -2.384 5.480 1.00 1.00 C ATOM 286 C ALA A 21 3.055 -3.179 5.236 1.00 1.00 C ATOM 287 O ALA A 21 2.122 -3.119 6.038 1.00 1.00 O ATOM 288 CB ALA A 21 4.005 -0.952 5.874 1.00 1.00 C ATOM 0 H ALA A 21 5.034 -1.643 3.642 1.00 1.00 H new ATOM 0 HA ALA A 21 4.875 -2.870 6.296 1.00 1.00 H new ATOM 0 HB1 ALA A 21 3.351 -0.958 6.746 1.00 1.00 H new ATOM 0 HB2 ALA A 21 4.924 -0.416 6.113 1.00 1.00 H new ATOM 0 HB3 ALA A 21 3.501 -0.455 5.045 1.00 1.00 H new ATOM 294 N CYS A 22 3.006 -3.922 4.133 1.00 1.00 N ATOM 295 CA CYS A 22 1.829 -4.722 3.803 1.00 1.00 C ATOM 296 C CYS A 22 2.178 -6.206 3.748 1.00 1.00 C ATOM 297 O CYS A 22 1.374 -7.056 4.130 1.00 1.00 O ATOM 298 CB CYS A 22 1.231 -4.276 2.464 1.00 1.00 C ATOM 299 SG CYS A 22 -0.359 -5.071 2.062 1.00 1.00 S ATOM 0 H CYS A 22 3.765 -3.987 3.455 1.00 1.00 H new ATOM 0 HA CYS A 22 1.089 -4.568 4.588 1.00 1.00 H new ATOM 0 HB2 CYS A 22 1.091 -3.195 2.482 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.945 -4.492 1.669 1.00 1.00 H new ATOM 304 N GLN A 23 3.379 -6.510 3.270 1.00 1.00 N ATOM 305 CA GLN A 23 3.834 -7.891 3.165 1.00 1.00 C ATOM 306 C GLN A 23 4.534 -8.331 4.447 1.00 1.00 C ATOM 307 O GLN A 23 5.225 -7.491 5.061 1.00 1.00 O ATOM 308 CB GLN A 23 4.780 -8.051 1.974 1.00 1.00 C ATOM 309 CG GLN A 23 4.131 -7.735 0.635 1.00 1.00 C ATOM 310 CD GLN A 23 3.133 -8.792 0.208 1.00 1.00 C ATOM 311 OE1 GLN A 23 2.590 -9.522 1.038 1.00 1.00 O ATOM 312 NE2 GLN A 23 2.884 -8.880 -1.094 1.00 1.00 N ATOM 313 OXT GLN A 23 4.385 -9.512 4.826 1.00 1.00 O ATOM 0 H GLN A 23 4.056 -5.818 2.949 1.00 1.00 H new ATOM 0 HA GLN A 23 2.960 -8.524 3.012 1.00 1.00 H new ATOM 0 HB2 GLN A 23 5.641 -7.398 2.114 1.00 1.00 H new ATOM 0 HB3 GLN A 23 5.156 -9.074 1.954 1.00 1.00 H new ATOM 0 HG2 GLN A 23 3.628 -6.770 0.698 1.00 1.00 H new ATOM 0 HG3 GLN A 23 4.905 -7.642 -0.127 1.00 1.00 H new ATOM 0 HE21 GLN A 23 3.356 -8.255 -1.747 1.00 1.00 H new ATOM 0 HE22 GLN A 23 2.220 -9.573 -1.441 1.00 1.00 H new TER 322 GLN A 23