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 :FLIP amide:sc= -0.218 F(o=-1.4,f=-0.22) USER MOD Single : A 1 ASN N :NH3+ 132:sc= 0.0442 (180deg=-0.0529) USER MOD Single : A 10 GLN : amide:sc= -0.241 X(o=-0.24,f=-0.4) USER MOD Single : A 11 HIS : no HD1:sc= -0.139 X(o=-0.14,f=-0.12) USER MOD Single : A 12 THR OG1 : rot -45:sc= 0.753 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -3.553 -6.164 -7.450 1.00 1.00 N ATOM 2 CA ASN A 1 -3.273 -5.239 -6.320 1.00 1.00 C ATOM 3 C ASN A 1 -3.917 -5.735 -5.030 1.00 1.00 C ATOM 4 O ASN A 1 -4.907 -6.465 -5.059 1.00 1.00 O ATOM 5 CB ASN A 1 -3.810 -3.853 -6.681 1.00 1.00 C ATOM 6 CG ASN A 1 -5.307 -3.857 -6.919 1.00 1.00 C ATOM 7 OD1 ASN A 1 -6.078 -3.900 -5.838 1.00 1.00 O flip ATOM 8 ND2 ASN A 1 -5.767 -3.822 -8.061 1.00 1.00 N flip ATOM 0 H1 ASN A 1 -3.878 -5.618 -8.273 1.00 1.00 H new ATOM 0 H2 ASN A 1 -2.686 -6.682 -7.698 1.00 1.00 H new ATOM 0 H3 ASN A 1 -4.292 -6.840 -7.170 1.00 1.00 H new ATOM 0 HA ASN A 1 -2.197 -5.193 -6.152 1.00 1.00 H new ATOM 0 HB2 ASN A 1 -3.574 -3.155 -5.878 1.00 1.00 H new ATOM 0 HB3 ASN A 1 -3.304 -3.492 -7.576 1.00 1.00 H new ATOM 0 HD21 ASN A 1 -5.138 -3.790 -8.863 1.00 1.00 H new ATOM 0 HD22 ASN A 1 -6.777 -3.825 -8.204 1.00 1.00 H new ATOM 17 N ASP A 2 -3.347 -5.334 -3.898 1.00 1.00 N ATOM 18 CA ASP A 2 -3.865 -5.738 -2.596 1.00 1.00 C ATOM 19 C ASP A 2 -4.671 -4.609 -1.956 1.00 1.00 C ATOM 20 O ASP A 2 -4.285 -3.441 -2.032 1.00 1.00 O ATOM 21 CB ASP A 2 -2.718 -6.148 -1.672 1.00 1.00 C ATOM 22 CG ASP A 2 -2.017 -7.406 -2.144 1.00 1.00 C ATOM 23 OD1 ASP A 2 -1.731 -7.508 -3.355 1.00 1.00 O ATOM 24 OD2 ASP A 2 -1.758 -8.292 -1.303 1.00 1.00 O ATOM 0 H ASP A 2 -2.526 -4.730 -3.856 1.00 1.00 H new ATOM 0 HA ASP A 2 -4.525 -6.592 -2.745 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -1.996 -5.334 -1.611 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -3.105 -6.307 -0.665 1.00 1.00 H new ATOM 29 N PRO A 3 -5.804 -4.940 -1.311 1.00 1.00 N ATOM 30 CA PRO A 3 -6.656 -3.943 -0.657 1.00 1.00 C ATOM 31 C PRO A 3 -5.908 -3.171 0.412 1.00 1.00 C ATOM 32 O PRO A 3 -6.090 -1.966 0.570 1.00 1.00 O ATOM 33 CB PRO A 3 -7.784 -4.774 -0.032 1.00 1.00 C ATOM 34 CG PRO A 3 -7.265 -6.170 0.013 1.00 1.00 C ATOM 35 CD PRO A 3 -6.338 -6.303 -1.161 1.00 1.00 C ATOM 0 HA PRO A 3 -7.014 -3.191 -1.360 1.00 1.00 H new ATOM 0 HB2 PRO A 3 -8.031 -4.414 0.967 1.00 1.00 H new ATOM 0 HB3 PRO A 3 -8.695 -4.712 -0.628 1.00 1.00 H new ATOM 0 HG2 PRO A 3 -6.740 -6.361 0.949 1.00 1.00 H new ATOM 0 HG3 PRO A 3 -8.080 -6.892 -0.049 1.00 1.00 H new ATOM 0 HD2 PRO A 3 -5.547 -7.029 -0.972 1.00 1.00 H new ATOM 0 HD3 PRO A 3 -6.865 -6.632 -2.057 1.00 1.00 H new ATOM 43 N CYS A 4 -5.059 -3.878 1.132 1.00 1.00 N ATOM 44 CA CYS A 4 -4.259 -3.271 2.190 1.00 1.00 C ATOM 45 C CYS A 4 -3.402 -2.147 1.618 1.00 1.00 C ATOM 46 O CYS A 4 -3.653 -0.965 1.870 1.00 1.00 O ATOM 47 CB CYS A 4 -3.390 -4.343 2.869 1.00 1.00 C ATOM 48 SG CYS A 4 -1.788 -3.754 3.521 1.00 1.00 S ATOM 0 H CYS A 4 -4.902 -4.878 1.006 1.00 1.00 H new ATOM 0 HA CYS A 4 -4.920 -2.841 2.943 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -3.958 -4.781 3.690 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -3.200 -5.141 2.151 1.00 1.00 H new ATOM 53 N GLU A 5 -2.399 -2.521 0.832 1.00 1.00 N ATOM 54 CA GLU A 5 -1.518 -1.546 0.211 1.00 1.00 C ATOM 55 C GLU A 5 -2.336 -0.485 -0.517 1.00 1.00 C ATOM 56 O GLU A 5 -1.936 0.676 -0.593 1.00 1.00 O ATOM 57 CB GLU A 5 -0.561 -2.242 -0.758 1.00 1.00 C ATOM 58 CG GLU A 5 0.585 -2.962 -0.066 1.00 1.00 C ATOM 59 CD GLU A 5 1.267 -3.973 -0.968 1.00 1.00 C ATOM 60 OE1 GLU A 5 1.452 -3.670 -2.166 1.00 1.00 O ATOM 61 OE2 GLU A 5 1.619 -5.065 -0.476 1.00 1.00 O ATOM 0 H GLU A 5 -2.178 -3.492 0.611 1.00 1.00 H new ATOM 0 HA GLU A 5 -0.930 -1.057 0.988 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -1.122 -2.960 -1.357 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -0.152 -1.502 -1.446 1.00 1.00 H new ATOM 0 HG2 GLU A 5 1.318 -2.230 0.272 1.00 1.00 H new ATOM 0 HG3 GLU A 5 0.208 -3.469 0.822 1.00 1.00 H new ATOM 68 N GLU A 6 -3.490 -0.893 -1.040 1.00 1.00 N ATOM 69 CA GLU A 6 -4.374 0.025 -1.750 1.00 1.00 C ATOM 70 C GLU A 6 -5.022 1.013 -0.788 1.00 1.00 C ATOM 71 O GLU A 6 -5.194 2.192 -1.107 1.00 1.00 O ATOM 72 CB GLU A 6 -5.452 -0.753 -2.507 1.00 1.00 C ATOM 73 CG GLU A 6 -5.061 -1.105 -3.933 1.00 1.00 C ATOM 74 CD GLU A 6 -5.805 -0.277 -4.962 1.00 1.00 C ATOM 75 OE1 GLU A 6 -7.042 -0.422 -5.058 1.00 1.00 O ATOM 76 OE2 GLU A 6 -5.151 0.515 -5.672 1.00 1.00 O ATOM 0 H GLU A 6 -3.833 -1.852 -0.985 1.00 1.00 H new ATOM 0 HA GLU A 6 -3.773 0.586 -2.465 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -5.675 -1.671 -1.963 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -6.368 -0.163 -2.526 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -3.989 -0.957 -4.059 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -5.260 -2.162 -4.110 1.00 1.00 H new ATOM 83 N VAL A 7 -5.380 0.523 0.395 1.00 1.00 N ATOM 84 CA VAL A 7 -6.011 1.352 1.409 1.00 1.00 C ATOM 85 C VAL A 7 -5.039 2.398 1.924 1.00 1.00 C ATOM 86 O VAL A 7 -5.423 3.533 2.204 1.00 1.00 O ATOM 87 CB VAL A 7 -6.533 0.503 2.583 1.00 1.00 C ATOM 88 CG1 VAL A 7 -6.992 1.382 3.738 1.00 1.00 C ATOM 89 CG2 VAL A 7 -7.659 -0.409 2.122 1.00 1.00 C ATOM 0 H VAL A 7 -5.242 -0.449 0.673 1.00 1.00 H new ATOM 0 HA VAL A 7 -6.860 1.851 0.942 1.00 1.00 H new ATOM 0 HB VAL A 7 -5.711 -0.116 2.942 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -7.355 0.754 4.551 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -6.156 1.985 4.091 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -7.795 2.037 3.400 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -8.016 -1.001 2.965 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -8.478 0.194 1.730 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -7.292 -1.074 1.340 1.00 1.00 H new ATOM 99 N CYS A 8 -3.775 2.012 2.040 1.00 1.00 N ATOM 100 CA CYS A 8 -2.753 2.938 2.517 1.00 1.00 C ATOM 101 C CYS A 8 -2.127 3.707 1.358 1.00 1.00 C ATOM 102 O CYS A 8 -1.521 4.760 1.558 1.00 1.00 O ATOM 103 CB CYS A 8 -1.668 2.213 3.321 1.00 1.00 C ATOM 104 SG CYS A 8 -1.321 0.512 2.781 1.00 1.00 S ATOM 0 H CYS A 8 -3.435 1.077 1.814 1.00 1.00 H new ATOM 0 HA CYS A 8 -3.246 3.649 3.180 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -0.746 2.792 3.263 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -1.966 2.192 4.369 1.00 1.00 H new ATOM 109 N ILE A 9 -2.285 3.188 0.142 1.00 1.00 N ATOM 110 CA ILE A 9 -1.744 3.848 -1.035 1.00 1.00 C ATOM 111 C ILE A 9 -2.606 5.049 -1.414 1.00 1.00 C ATOM 112 O ILE A 9 -2.092 6.108 -1.774 1.00 1.00 O ATOM 113 CB ILE A 9 -1.632 2.876 -2.229 1.00 1.00 C ATOM 114 CG1 ILE A 9 -0.289 2.158 -2.166 1.00 1.00 C ATOM 115 CG2 ILE A 9 -1.780 3.606 -3.560 1.00 1.00 C ATOM 116 CD1 ILE A 9 -0.313 0.791 -2.793 1.00 1.00 C ATOM 0 H ILE A 9 -2.781 2.317 -0.049 1.00 1.00 H new ATOM 0 HA ILE A 9 -0.740 4.193 -0.788 1.00 1.00 H new ATOM 0 HB ILE A 9 -2.443 2.150 -2.163 1.00 1.00 H new ATOM 0 HG12 ILE A 9 0.464 2.766 -2.667 1.00 1.00 H new ATOM 0 HG13 ILE A 9 0.017 2.066 -1.124 1.00 1.00 H new ATOM 0 HG21 ILE A 9 -1.696 2.891 -4.378 1.00 1.00 H new ATOM 0 HG22 ILE A 9 -2.755 4.092 -3.602 1.00 1.00 H new ATOM 0 HG23 ILE A 9 -0.995 4.357 -3.652 1.00 1.00 H new ATOM 0 HD11 ILE A 9 0.675 0.337 -2.713 1.00 1.00 H new ATOM 0 HD12 ILE A 9 -1.042 0.167 -2.277 1.00 1.00 H new ATOM 0 HD13 ILE A 9 -0.589 0.878 -3.844 1.00 1.00 H new ATOM 128 N GLN A 10 -3.922 4.873 -1.325 1.00 1.00 N ATOM 129 CA GLN A 10 -4.858 5.942 -1.653 1.00 1.00 C ATOM 130 C GLN A 10 -5.150 6.821 -0.436 1.00 1.00 C ATOM 131 O GLN A 10 -5.955 7.748 -0.514 1.00 1.00 O ATOM 132 CB GLN A 10 -6.164 5.354 -2.192 1.00 1.00 C ATOM 133 CG GLN A 10 -5.975 4.469 -3.412 1.00 1.00 C ATOM 134 CD GLN A 10 -7.224 3.686 -3.763 1.00 1.00 C ATOM 135 OE1 GLN A 10 -7.155 2.507 -4.111 1.00 1.00 O ATOM 136 NE2 GLN A 10 -8.378 4.339 -3.673 1.00 1.00 N ATOM 0 H GLN A 10 -4.362 4.002 -1.029 1.00 1.00 H new ATOM 0 HA GLN A 10 -4.396 6.564 -2.420 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.644 4.774 -1.404 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -6.842 6.169 -2.446 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -5.687 5.086 -4.263 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -5.155 3.775 -3.229 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -8.390 5.316 -3.380 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -9.252 3.863 -3.896 1.00 1.00 H new ATOM 145 N HIS A 11 -4.497 6.527 0.688 1.00 1.00 N ATOM 146 CA HIS A 11 -4.702 7.298 1.910 1.00 1.00 C ATOM 147 C HIS A 11 -3.526 8.232 2.177 1.00 1.00 C ATOM 148 O HIS A 11 -3.705 9.342 2.680 1.00 1.00 O ATOM 149 CB HIS A 11 -4.902 6.360 3.103 1.00 1.00 C ATOM 150 CG HIS A 11 -6.342 6.107 3.432 1.00 1.00 C ATOM 151 ND1 HIS A 11 -6.834 6.120 4.720 1.00 1.00 N ATOM 152 CD2 HIS A 11 -7.399 5.833 2.631 1.00 1.00 C ATOM 153 CE1 HIS A 11 -8.130 5.864 4.697 1.00 1.00 C ATOM 154 NE2 HIS A 11 -8.497 5.686 3.443 1.00 1.00 N ATOM 0 H HIS A 11 -3.825 5.764 0.776 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.598 7.905 1.776 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.413 5.409 2.892 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.408 6.786 3.976 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -7.382 5.746 1.555 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -8.779 5.810 5.559 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -9.443 5.474 3.127 1.00 1.00 H new ATOM 163 N THR A 12 -2.323 7.776 1.844 1.00 1.00 N ATOM 164 CA THR A 12 -1.121 8.576 2.057 1.00 1.00 C ATOM 165 C THR A 12 -0.306 8.708 0.777 1.00 1.00 C ATOM 166 O THR A 12 0.218 9.779 0.469 1.00 1.00 O ATOM 167 CB THR A 12 -0.257 7.953 3.154 1.00 1.00 C ATOM 168 OG1 THR A 12 0.066 6.610 2.837 1.00 1.00 O ATOM 169 CG2 THR A 12 -0.920 7.958 4.514 1.00 1.00 C ATOM 0 H THR A 12 -2.154 6.861 1.427 1.00 1.00 H new ATOM 0 HA THR A 12 -1.438 9.572 2.365 1.00 1.00 H new ATOM 0 HB THR A 12 0.638 8.573 3.203 1.00 1.00 H new ATOM 0 HG1 THR A 12 -0.736 6.148 2.515 1.00 1.00 H new ATOM 0 HG21 THR A 12 -0.253 7.502 5.246 1.00 1.00 H new ATOM 0 HG22 THR A 12 -1.135 8.985 4.810 1.00 1.00 H new ATOM 0 HG23 THR A 12 -1.850 7.391 4.468 1.00 1.00 H new ATOM 177 N GLY A 13 -0.196 7.610 0.041 1.00 1.00 N ATOM 178 CA GLY A 13 0.561 7.614 -1.189 1.00 1.00 C ATOM 179 C GLY A 13 1.862 6.841 -1.069 1.00 1.00 C ATOM 180 O GLY A 13 2.500 6.529 -2.074 1.00 1.00 O ATOM 0 H GLY A 13 -0.621 6.714 0.278 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.044 7.181 -1.986 1.00 1.00 H new ATOM 0 HA3 GLY A 13 0.778 8.643 -1.476 1.00 1.00 H new ATOM 184 N ASP A 14 2.250 6.527 0.165 1.00 1.00 N ATOM 185 CA ASP A 14 3.476 5.781 0.422 1.00 1.00 C ATOM 186 C ASP A 14 3.333 4.344 -0.054 1.00 1.00 C ATOM 187 O ASP A 14 3.279 3.402 0.739 1.00 1.00 O ATOM 188 CB ASP A 14 3.797 5.819 1.908 1.00 1.00 C ATOM 189 CG ASP A 14 5.139 6.464 2.200 1.00 1.00 C ATOM 190 OD1 ASP A 14 6.018 6.431 1.312 1.00 1.00 O ATOM 191 OD2 ASP A 14 5.309 7.002 3.313 1.00 1.00 O ATOM 0 H ASP A 14 1.729 6.780 1.005 1.00 1.00 H new ATOM 0 HA ASP A 14 4.295 6.243 -0.130 1.00 1.00 H new ATOM 0 HB2 ASP A 14 3.013 6.367 2.431 1.00 1.00 H new ATOM 0 HB3 ASP A 14 3.793 4.803 2.303 1.00 1.00 H new ATOM 196 N VAL A 15 3.263 4.195 -1.363 1.00 1.00 N ATOM 197 CA VAL A 15 3.116 2.893 -1.989 1.00 1.00 C ATOM 198 C VAL A 15 4.218 1.937 -1.558 1.00 1.00 C ATOM 199 O VAL A 15 3.973 0.989 -0.816 1.00 1.00 O ATOM 200 CB VAL A 15 3.124 3.022 -3.520 1.00 1.00 C ATOM 201 CG1 VAL A 15 2.963 1.663 -4.186 1.00 1.00 C ATOM 202 CG2 VAL A 15 2.042 3.985 -3.986 1.00 1.00 C ATOM 0 H VAL A 15 3.306 4.972 -2.023 1.00 1.00 H new ATOM 0 HA VAL A 15 2.158 2.487 -1.664 1.00 1.00 H new ATOM 0 HB VAL A 15 4.091 3.427 -3.817 1.00 1.00 H new ATOM 0 HG11 VAL A 15 2.972 1.785 -5.269 1.00 1.00 H new ATOM 0 HG12 VAL A 15 3.784 1.012 -3.887 1.00 1.00 H new ATOM 0 HG13 VAL A 15 2.017 1.217 -3.879 1.00 1.00 H new ATOM 0 HG21 VAL A 15 2.066 4.061 -5.073 1.00 1.00 H new ATOM 0 HG22 VAL A 15 1.066 3.617 -3.670 1.00 1.00 H new ATOM 0 HG23 VAL A 15 2.218 4.968 -3.550 1.00 1.00 H new ATOM 212 N LYS A 16 5.431 2.192 -2.028 1.00 1.00 N ATOM 213 CA LYS A 16 6.573 1.349 -1.689 1.00 1.00 C ATOM 214 C LYS A 16 6.645 1.110 -0.185 1.00 1.00 C ATOM 215 O LYS A 16 7.139 0.076 0.267 1.00 1.00 O ATOM 216 CB LYS A 16 7.872 1.993 -2.179 1.00 1.00 C ATOM 217 CG LYS A 16 8.009 3.456 -1.787 1.00 1.00 C ATOM 218 CD LYS A 16 9.424 3.784 -1.337 1.00 1.00 C ATOM 219 CE LYS A 16 9.443 4.958 -0.372 1.00 1.00 C ATOM 220 NZ LYS A 16 10.831 5.387 -0.047 1.00 1.00 N ATOM 0 H LYS A 16 5.651 2.974 -2.644 1.00 1.00 H new ATOM 0 HA LYS A 16 6.443 0.387 -2.185 1.00 1.00 H new ATOM 0 HB2 LYS A 16 8.718 1.436 -1.777 1.00 1.00 H new ATOM 0 HB3 LYS A 16 7.923 1.910 -3.265 1.00 1.00 H new ATOM 0 HG2 LYS A 16 7.740 4.087 -2.634 1.00 1.00 H new ATOM 0 HG3 LYS A 16 7.309 3.685 -0.984 1.00 1.00 H new ATOM 0 HD2 LYS A 16 9.866 2.911 -0.858 1.00 1.00 H new ATOM 0 HD3 LYS A 16 10.039 4.016 -2.206 1.00 1.00 H new ATOM 0 HE2 LYS A 16 8.897 5.795 -0.808 1.00 1.00 H new ATOM 0 HE3 LYS A 16 8.924 4.682 0.546 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 10.801 6.190 0.614 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 11.345 4.597 0.392 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 11.319 5.675 -0.919 1.00 1.00 H new ATOM 234 N ALA A 17 6.144 2.070 0.585 1.00 1.00 N ATOM 235 CA ALA A 17 6.149 1.959 2.034 1.00 1.00 C ATOM 236 C ALA A 17 5.258 0.815 2.493 1.00 1.00 C ATOM 237 O ALA A 17 5.711 -0.099 3.184 1.00 1.00 O ATOM 238 CB ALA A 17 5.712 3.268 2.671 1.00 1.00 C ATOM 0 H ALA A 17 5.731 2.931 0.228 1.00 1.00 H new ATOM 0 HA ALA A 17 7.168 1.743 2.355 1.00 1.00 H new ATOM 0 HB1 ALA A 17 5.722 3.166 3.756 1.00 1.00 H new ATOM 0 HB2 ALA A 17 6.397 4.063 2.375 1.00 1.00 H new ATOM 0 HB3 ALA A 17 4.704 3.515 2.339 1.00 1.00 H new ATOM 244 N CYS A 18 3.992 0.856 2.097 1.00 1.00 N ATOM 245 CA CYS A 18 3.060 -0.198 2.470 1.00 1.00 C ATOM 246 C CYS A 18 3.413 -1.485 1.743 1.00 1.00 C ATOM 247 O CYS A 18 3.171 -2.582 2.239 1.00 1.00 O ATOM 248 CB CYS A 18 1.631 0.208 2.140 1.00 1.00 C ATOM 249 SG CYS A 18 0.503 0.117 3.568 1.00 1.00 S ATOM 0 H CYS A 18 3.591 1.599 1.524 1.00 1.00 H new ATOM 0 HA CYS A 18 3.135 -0.361 3.545 1.00 1.00 H new ATOM 0 HB2 CYS A 18 1.631 1.226 1.751 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.253 -0.436 1.346 1.00 1.00 H new ATOM 254 N GLU A 19 3.995 -1.333 0.563 1.00 1.00 N ATOM 255 CA GLU A 19 4.399 -2.476 -0.247 1.00 1.00 C ATOM 256 C GLU A 19 5.243 -3.440 0.576 1.00 1.00 C ATOM 257 O GLU A 19 5.051 -4.656 0.525 1.00 1.00 O ATOM 258 CB GLU A 19 5.186 -2.006 -1.463 1.00 1.00 C ATOM 259 CG GLU A 19 4.327 -1.388 -2.539 1.00 1.00 C ATOM 260 CD GLU A 19 4.473 -2.079 -3.881 1.00 1.00 C ATOM 261 OE1 GLU A 19 5.391 -1.709 -4.643 1.00 1.00 O ATOM 262 OE2 GLU A 19 3.669 -2.989 -4.170 1.00 1.00 O ATOM 0 H GLU A 19 4.199 -0.426 0.142 1.00 1.00 H new ATOM 0 HA GLU A 19 3.502 -2.995 -0.583 1.00 1.00 H new ATOM 0 HB2 GLU A 19 5.932 -1.278 -1.143 1.00 1.00 H new ATOM 0 HB3 GLU A 19 5.727 -2.853 -1.884 1.00 1.00 H new ATOM 0 HG2 GLU A 19 3.283 -1.425 -2.229 1.00 1.00 H new ATOM 0 HG3 GLU A 19 4.590 -0.336 -2.647 1.00 1.00 H new ATOM 269 N GLU A 20 6.173 -2.882 1.340 1.00 1.00 N ATOM 270 CA GLU A 20 7.051 -3.679 2.189 1.00 1.00 C ATOM 271 C GLU A 20 6.437 -3.872 3.573 1.00 1.00 C ATOM 272 O GLU A 20 6.663 -4.890 4.225 1.00 1.00 O ATOM 273 CB GLU A 20 8.421 -3.008 2.316 1.00 1.00 C ATOM 274 CG GLU A 20 9.370 -3.344 1.179 1.00 1.00 C ATOM 275 CD GLU A 20 10.808 -3.482 1.642 1.00 1.00 C ATOM 276 OE1 GLU A 20 11.403 -2.460 2.045 1.00 1.00 O ATOM 277 OE2 GLU A 20 11.339 -4.612 1.603 1.00 1.00 O ATOM 0 H GLU A 20 6.340 -1.877 1.390 1.00 1.00 H new ATOM 0 HA GLU A 20 7.176 -4.657 1.725 1.00 1.00 H new ATOM 0 HB2 GLU A 20 8.285 -1.927 2.357 1.00 1.00 H new ATOM 0 HB3 GLU A 20 8.877 -3.308 3.260 1.00 1.00 H new ATOM 0 HG2 GLU A 20 9.053 -4.275 0.709 1.00 1.00 H new ATOM 0 HG3 GLU A 20 9.310 -2.566 0.418 1.00 1.00 H new ATOM 284 N ALA A 21 5.664 -2.885 4.017 1.00 1.00 N ATOM 285 CA ALA A 21 5.021 -2.947 5.326 1.00 1.00 C ATOM 286 C ALA A 21 3.720 -3.751 5.283 1.00 1.00 C ATOM 287 O ALA A 21 3.064 -3.933 6.308 1.00 1.00 O ATOM 288 CB ALA A 21 4.754 -1.544 5.848 1.00 1.00 C ATOM 0 H ALA A 21 5.468 -2.034 3.490 1.00 1.00 H new ATOM 0 HA ALA A 21 5.703 -3.460 6.004 1.00 1.00 H new ATOM 0 HB1 ALA A 21 4.274 -1.604 6.825 1.00 1.00 H new ATOM 0 HB2 ALA A 21 5.697 -1.004 5.939 1.00 1.00 H new ATOM 0 HB3 ALA A 21 4.099 -1.016 5.154 1.00 1.00 H new ATOM 294 N CYS A 22 3.349 -4.230 4.098 1.00 1.00 N ATOM 295 CA CYS A 22 2.125 -5.009 3.938 1.00 1.00 C ATOM 296 C CYS A 22 2.426 -6.416 3.416 1.00 1.00 C ATOM 297 O CYS A 22 1.515 -7.220 3.224 1.00 1.00 O ATOM 298 CB CYS A 22 1.158 -4.295 2.989 1.00 1.00 C ATOM 299 SG CYS A 22 -0.459 -5.119 2.818 1.00 1.00 S ATOM 0 H CYS A 22 3.878 -4.092 3.237 1.00 1.00 H new ATOM 0 HA CYS A 22 1.659 -5.102 4.919 1.00 1.00 H new ATOM 0 HB2 CYS A 22 1.000 -3.278 3.347 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.621 -4.219 2.005 1.00 1.00 H new ATOM 304 N GLN A 23 3.705 -6.710 3.192 1.00 1.00 N ATOM 305 CA GLN A 23 4.110 -8.021 2.696 1.00 1.00 C ATOM 306 C GLN A 23 4.325 -8.995 3.850 1.00 1.00 C ATOM 307 O GLN A 23 4.399 -10.215 3.588 1.00 1.00 O ATOM 308 CB GLN A 23 5.389 -7.904 1.866 1.00 1.00 C ATOM 309 CG GLN A 23 6.595 -7.439 2.666 1.00 1.00 C ATOM 310 CD GLN A 23 7.888 -8.083 2.202 1.00 1.00 C ATOM 311 OE1 GLN A 23 8.522 -8.832 2.944 1.00 1.00 O ATOM 312 NE2 GLN A 23 8.284 -7.792 0.968 1.00 1.00 N ATOM 313 OXT GLN A 23 4.416 -8.531 5.006 1.00 1.00 O ATOM 0 H GLN A 23 4.476 -6.060 3.346 1.00 1.00 H new ATOM 0 HA GLN A 23 3.310 -8.406 2.063 1.00 1.00 H new ATOM 0 HB2 GLN A 23 5.612 -8.873 1.419 1.00 1.00 H new ATOM 0 HB3 GLN A 23 5.217 -7.207 1.046 1.00 1.00 H new ATOM 0 HG2 GLN A 23 6.684 -6.356 2.585 1.00 1.00 H new ATOM 0 HG3 GLN A 23 6.437 -7.668 3.720 1.00 1.00 H new ATOM 0 HE21 GLN A 23 7.726 -7.165 0.388 1.00 1.00 H new ATOM 0 HE22 GLN A 23 9.146 -8.195 0.601 1.00 1.00 H new TER 322 GLN A 23