USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 185 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 152:sc= 0.448 (180deg=0.157) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.027 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 1.27 K(o=1.3,f=-0.018) USER MOD Single : A 12 THR OG1 : rot 42:sc= 0.981 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0.0608 USER MOD Single : A 19 LYS NZ :NH3+ 159:sc= -0.0718 (180deg=-0.422) USER MOD Single : A 20 ASN : amide:sc= -0.309 X(o=-0.31,f=-0.31) USER MOD Single : A 21 LYS NZ :NH3+ -162:sc= -0.0813 (180deg=-0.473) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.151 X(o=-0.15,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.471 0.052 -4.455 1.00 0.00 N ATOM 2 CA CYS A 1 3.208 -1.304 -3.999 1.00 0.00 C ATOM 3 C CYS A 1 2.124 -1.968 -4.841 1.00 0.00 C ATOM 4 O CYS A 1 2.210 -3.148 -5.167 1.00 0.00 O ATOM 5 CB CYS A 1 2.807 -1.266 -2.534 1.00 0.00 C ATOM 6 SG CYS A 1 4.000 -0.371 -1.482 1.00 0.00 S ATOM 0 H3 CYS A 1 3.812 0.626 -3.658 1.00 0.00 H new ATOM 0 HA CYS A 1 4.114 -1.899 -4.111 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.829 -0.794 -2.444 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.703 -2.287 -2.166 1.00 0.00 H new ATOM 11 N GLY A 2 1.115 -1.193 -5.201 1.00 0.00 N ATOM 12 CA GLY A 2 0.029 -1.699 -6.020 1.00 0.00 C ATOM 13 C GLY A 2 -1.017 -2.472 -5.238 1.00 0.00 C ATOM 14 O GLY A 2 -2.206 -2.399 -5.550 1.00 0.00 O ATOM 0 H GLY A 2 1.026 -0.211 -4.939 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.453 -0.862 -6.525 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.441 -2.345 -6.795 1.00 0.00 H new ATOM 18 N GLU A 3 -0.572 -3.224 -4.236 1.00 0.00 N ATOM 19 CA GLU A 3 -1.468 -4.030 -3.407 1.00 0.00 C ATOM 20 C GLU A 3 -2.561 -3.191 -2.760 1.00 0.00 C ATOM 21 O GLU A 3 -2.422 -1.978 -2.592 1.00 0.00 O ATOM 22 CB GLU A 3 -0.701 -4.734 -2.303 1.00 0.00 C ATOM 23 CG GLU A 3 0.367 -5.697 -2.785 1.00 0.00 C ATOM 24 CD GLU A 3 1.166 -6.273 -1.635 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.051 -5.750 -0.506 1.00 0.00 O ATOM 26 OE2 GLU A 3 1.927 -7.235 -1.852 1.00 0.00 O ATOM 0 H GLU A 3 0.412 -3.293 -3.975 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.925 -4.759 -4.076 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.232 -3.982 -1.669 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.409 -5.281 -1.680 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.100 -6.507 -3.345 1.00 0.00 H new ATOM 0 HG3 GLU A 3 1.038 -5.181 -3.472 1.00 0.00 H new ATOM 33 N THR A 4 -3.632 -3.862 -2.387 1.00 0.00 N ATOM 34 CA THR A 4 -4.754 -3.245 -1.738 1.00 0.00 C ATOM 35 C THR A 4 -4.786 -3.645 -0.269 1.00 0.00 C ATOM 36 O THR A 4 -4.253 -4.690 0.107 1.00 0.00 O ATOM 37 CB THR A 4 -6.052 -3.694 -2.410 1.00 0.00 C ATOM 38 OG1 THR A 4 -5.947 -5.071 -2.802 1.00 0.00 O ATOM 39 CG2 THR A 4 -6.377 -2.838 -3.623 1.00 0.00 C ATOM 0 H THR A 4 -3.742 -4.866 -2.532 1.00 0.00 H new ATOM 0 HA THR A 4 -4.657 -2.162 -1.818 1.00 0.00 H new ATOM 0 HB THR A 4 -6.861 -3.577 -1.689 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.782 -5.354 -3.230 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.306 -3.186 -4.075 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.490 -1.799 -3.315 1.00 0.00 H new ATOM 0 HG23 THR A 4 -5.568 -2.915 -4.350 1.00 0.00 H new ATOM 47 N CYS A 5 -5.416 -2.832 0.562 1.00 0.00 N ATOM 48 CA CYS A 5 -5.506 -3.148 1.978 1.00 0.00 C ATOM 49 C CYS A 5 -6.921 -3.544 2.361 1.00 0.00 C ATOM 50 O CYS A 5 -7.892 -2.879 2.001 1.00 0.00 O ATOM 51 CB CYS A 5 -4.991 -1.997 2.846 1.00 0.00 C ATOM 52 SG CYS A 5 -5.578 -0.340 2.398 1.00 0.00 S ATOM 0 H CYS A 5 -5.867 -1.960 0.286 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.860 -4.006 2.166 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.273 -2.194 3.880 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.902 -1.998 2.807 1.00 0.00 H new ATOM 57 N VAL A 6 -7.021 -4.648 3.094 1.00 0.00 N ATOM 58 CA VAL A 6 -8.299 -5.184 3.547 1.00 0.00 C ATOM 59 C VAL A 6 -8.791 -4.389 4.752 1.00 0.00 C ATOM 60 O VAL A 6 -9.051 -4.932 5.826 1.00 0.00 O ATOM 61 CB VAL A 6 -8.191 -6.683 3.912 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.572 -7.316 4.037 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.353 -7.428 2.883 1.00 0.00 C ATOM 0 H VAL A 6 -6.215 -5.198 3.391 1.00 0.00 H new ATOM 0 HA VAL A 6 -9.013 -5.092 2.728 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.695 -6.758 4.880 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.467 -8.370 4.294 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.137 -6.806 4.818 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.101 -7.225 3.088 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.290 -8.481 3.159 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.817 -7.337 1.901 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.351 -7.000 2.851 1.00 0.00 H new ATOM 73 N GLY A 7 -8.874 -3.091 4.561 1.00 0.00 N ATOM 74 CA GLY A 7 -9.298 -2.199 5.619 1.00 0.00 C ATOM 75 C GLY A 7 -8.124 -1.471 6.222 1.00 0.00 C ATOM 76 O GLY A 7 -8.195 -0.277 6.498 1.00 0.00 O ATOM 0 H GLY A 7 -8.653 -2.628 3.680 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.013 -1.477 5.225 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.813 -2.768 6.393 1.00 0.00 H new ATOM 80 N GLY A 8 -7.033 -2.197 6.416 1.00 0.00 N ATOM 81 CA GLY A 8 -5.842 -1.605 6.980 1.00 0.00 C ATOM 82 C GLY A 8 -4.699 -2.591 7.066 1.00 0.00 C ATOM 83 O GLY A 8 -3.914 -2.556 8.009 1.00 0.00 O ATOM 0 H GLY A 8 -6.953 -3.189 6.191 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.539 -0.753 6.372 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.065 -1.223 7.976 1.00 0.00 H new ATOM 87 N THR A 9 -4.595 -3.467 6.076 1.00 0.00 N ATOM 88 CA THR A 9 -3.529 -4.452 6.055 1.00 0.00 C ATOM 89 C THR A 9 -2.937 -4.555 4.667 1.00 0.00 C ATOM 90 O THR A 9 -3.658 -4.522 3.678 1.00 0.00 O ATOM 91 CB THR A 9 -4.014 -5.839 6.492 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.274 -6.135 5.870 1.00 0.00 O ATOM 93 CG2 THR A 9 -4.150 -5.928 8.005 1.00 0.00 C ATOM 0 H THR A 9 -5.233 -3.514 5.282 1.00 0.00 H new ATOM 0 HA THR A 9 -2.773 -4.115 6.764 1.00 0.00 H new ATOM 0 HB THR A 9 -3.270 -6.571 6.176 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.577 -7.023 6.152 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.496 -6.924 8.281 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.182 -5.738 8.469 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.870 -5.186 8.350 1.00 0.00 H new ATOM 101 N CYS A 10 -1.631 -4.678 4.597 1.00 0.00 N ATOM 102 CA CYS A 10 -0.946 -4.778 3.330 1.00 0.00 C ATOM 103 C CYS A 10 0.085 -5.901 3.378 1.00 0.00 C ATOM 104 O CYS A 10 0.764 -6.086 4.389 1.00 0.00 O ATOM 105 CB CYS A 10 -0.326 -3.422 2.985 1.00 0.00 C ATOM 106 SG CYS A 10 -1.552 -2.177 2.496 1.00 0.00 S ATOM 0 H CYS A 10 -1.018 -4.711 5.411 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.650 -5.032 2.537 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.231 -3.055 3.847 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.391 -3.554 2.175 1.00 0.00 H new ATOM 111 N ASN A 11 0.145 -6.675 2.299 1.00 0.00 N ATOM 112 CA ASN A 11 1.039 -7.829 2.200 1.00 0.00 C ATOM 113 C ASN A 11 2.513 -7.448 2.202 1.00 0.00 C ATOM 114 O ASN A 11 3.280 -7.916 3.043 1.00 0.00 O ATOM 115 CB ASN A 11 0.705 -8.628 0.935 1.00 0.00 C ATOM 116 CG ASN A 11 1.714 -9.720 0.635 1.00 0.00 C ATOM 117 OD1 ASN A 11 1.864 -10.676 1.394 1.00 0.00 O ATOM 118 ND2 ASN A 11 2.415 -9.579 -0.480 1.00 0.00 N ATOM 0 H ASN A 11 -0.424 -6.522 1.467 1.00 0.00 H new ATOM 0 HA ASN A 11 0.875 -8.438 3.089 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.283 -9.075 1.046 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.653 -7.947 0.086 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.111 -10.279 -0.737 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.259 -8.770 -1.082 1.00 0.00 H new ATOM 125 N THR A 12 2.907 -6.620 1.252 1.00 0.00 N ATOM 126 CA THR A 12 4.297 -6.202 1.138 1.00 0.00 C ATOM 127 C THR A 12 4.741 -5.383 2.351 1.00 0.00 C ATOM 128 O THR A 12 4.244 -4.276 2.596 1.00 0.00 O ATOM 129 CB THR A 12 4.542 -5.403 -0.154 1.00 0.00 C ATOM 130 OG1 THR A 12 4.301 -6.232 -1.298 1.00 0.00 O ATOM 131 CG2 THR A 12 5.970 -4.875 -0.215 1.00 0.00 C ATOM 0 H THR A 12 2.286 -6.222 0.547 1.00 0.00 H new ATOM 0 HA THR A 12 4.896 -7.112 1.100 1.00 0.00 H new ATOM 0 HB THR A 12 3.855 -4.557 -0.156 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.498 -6.773 -1.147 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.112 -4.315 -1.139 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.153 -4.221 0.637 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.669 -5.711 -0.187 1.00 0.00 H new ATOM 139 N PRO A 13 5.706 -5.919 3.124 1.00 0.00 N ATOM 140 CA PRO A 13 6.232 -5.246 4.306 1.00 0.00 C ATOM 141 C PRO A 13 6.818 -3.893 3.948 1.00 0.00 C ATOM 142 O PRO A 13 7.632 -3.776 3.026 1.00 0.00 O ATOM 143 CB PRO A 13 7.325 -6.185 4.820 1.00 0.00 C ATOM 144 CG PRO A 13 7.022 -7.511 4.206 1.00 0.00 C ATOM 145 CD PRO A 13 6.357 -7.218 2.892 1.00 0.00 C ATOM 0 HA PRO A 13 5.458 -5.054 5.049 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.315 -5.833 4.529 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.314 -6.243 5.908 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.933 -8.091 4.061 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.369 -8.099 4.851 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.080 -7.166 2.078 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.633 -7.989 2.627 1.00 0.00 H new ATOM 153 N GLY A 14 6.381 -2.873 4.658 1.00 0.00 N ATOM 154 CA GLY A 14 6.845 -1.535 4.386 1.00 0.00 C ATOM 155 C GLY A 14 5.762 -0.698 3.745 1.00 0.00 C ATOM 156 O GLY A 14 5.787 0.529 3.822 1.00 0.00 O ATOM 0 H GLY A 14 5.710 -2.947 5.422 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.170 -1.065 5.314 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.713 -1.576 3.728 1.00 0.00 H new ATOM 160 N CYS A 15 4.798 -1.362 3.115 1.00 0.00 N ATOM 161 CA CYS A 15 3.702 -0.653 2.477 1.00 0.00 C ATOM 162 C CYS A 15 2.562 -0.452 3.461 1.00 0.00 C ATOM 163 O CYS A 15 1.971 -1.413 3.948 1.00 0.00 O ATOM 164 CB CYS A 15 3.196 -1.406 1.243 1.00 0.00 C ATOM 165 SG CYS A 15 4.475 -1.696 -0.021 1.00 0.00 S ATOM 0 H CYS A 15 4.756 -2.378 3.035 1.00 0.00 H new ATOM 0 HA CYS A 15 4.076 0.319 2.155 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.786 -2.366 1.558 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.378 -0.842 0.795 1.00 0.00 H new ATOM 170 N THR A 16 2.246 0.800 3.732 1.00 0.00 N ATOM 171 CA THR A 16 1.164 1.129 4.634 1.00 0.00 C ATOM 172 C THR A 16 -0.129 1.242 3.842 1.00 0.00 C ATOM 173 O THR A 16 -0.114 1.633 2.670 1.00 0.00 O ATOM 174 CB THR A 16 1.435 2.441 5.408 1.00 0.00 C ATOM 175 OG1 THR A 16 0.357 2.713 6.312 1.00 0.00 O ATOM 176 CG2 THR A 16 1.616 3.621 4.462 1.00 0.00 C ATOM 0 H THR A 16 2.727 1.608 3.337 1.00 0.00 H new ATOM 0 HA THR A 16 1.081 0.332 5.373 1.00 0.00 H new ATOM 0 HB THR A 16 2.360 2.308 5.969 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.539 3.544 6.798 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.805 4.525 5.040 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.461 3.431 3.800 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.712 3.753 3.867 1.00 0.00 H new ATOM 184 N CYS A 17 -1.240 0.889 4.465 1.00 0.00 N ATOM 185 CA CYS A 17 -2.526 0.957 3.797 1.00 0.00 C ATOM 186 C CYS A 17 -2.897 2.407 3.502 1.00 0.00 C ATOM 187 O CYS A 17 -2.770 3.278 4.367 1.00 0.00 O ATOM 188 CB CYS A 17 -3.617 0.307 4.654 1.00 0.00 C ATOM 189 SG CYS A 17 -5.330 0.692 4.130 1.00 0.00 S ATOM 0 H CYS A 17 -1.277 0.554 5.428 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.448 0.412 2.857 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.480 -0.774 4.635 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.487 0.627 5.688 1.00 0.00 H new ATOM 194 N SER A 18 -3.364 2.659 2.294 1.00 0.00 N ATOM 195 CA SER A 18 -3.775 3.987 1.891 1.00 0.00 C ATOM 196 C SER A 18 -5.070 3.858 1.099 1.00 0.00 C ATOM 197 O SER A 18 -5.593 2.755 0.966 1.00 0.00 O ATOM 198 CB SER A 18 -2.680 4.671 1.062 1.00 0.00 C ATOM 199 OG SER A 18 -2.942 6.060 0.897 1.00 0.00 O ATOM 0 H SER A 18 -3.468 1.950 1.568 1.00 0.00 H new ATOM 0 HA SER A 18 -3.941 4.612 2.769 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.715 4.537 1.551 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.611 4.194 0.084 1.00 0.00 H new ATOM 0 HG SER A 18 -2.226 6.467 0.366 1.00 0.00 H new ATOM 205 N LYS A 19 -5.584 4.978 0.594 1.00 0.00 N ATOM 206 CA LYS A 19 -6.840 4.994 -0.164 1.00 0.00 C ATOM 207 C LYS A 19 -6.890 3.924 -1.262 1.00 0.00 C ATOM 208 O LYS A 19 -6.469 4.160 -2.396 1.00 0.00 O ATOM 209 CB LYS A 19 -7.091 6.382 -0.774 1.00 0.00 C ATOM 210 CG LYS A 19 -7.658 7.396 0.214 1.00 0.00 C ATOM 211 CD LYS A 19 -6.603 7.925 1.176 1.00 0.00 C ATOM 212 CE LYS A 19 -5.709 8.965 0.515 1.00 0.00 C ATOM 213 NZ LYS A 19 -6.464 10.197 0.150 1.00 0.00 N ATOM 0 H LYS A 19 -5.148 5.895 0.696 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.630 4.761 0.550 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.154 6.766 -1.177 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.781 6.281 -1.612 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.094 8.230 -0.336 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.464 6.933 0.783 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.091 8.365 2.046 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.993 7.097 1.538 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.894 9.225 1.191 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.256 8.538 -0.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.801 10.991 0.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.968 10.042 -0.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.150 10.419 0.899 1.00 0.00 H new ATOM 227 N ASN A 20 -7.431 2.759 -0.886 1.00 0.00 N ATOM 228 CA ASN A 20 -7.600 1.598 -1.769 1.00 0.00 C ATOM 229 C ASN A 20 -6.270 1.046 -2.294 1.00 0.00 C ATOM 230 O ASN A 20 -6.256 0.206 -3.188 1.00 0.00 O ATOM 231 CB ASN A 20 -8.531 1.956 -2.939 1.00 0.00 C ATOM 232 CG ASN A 20 -9.037 0.737 -3.693 1.00 0.00 C ATOM 233 OD1 ASN A 20 -9.677 -0.141 -3.119 1.00 0.00 O ATOM 234 ND2 ASN A 20 -8.757 0.678 -4.987 1.00 0.00 N ATOM 0 H ASN A 20 -7.771 2.593 0.061 1.00 0.00 H new ATOM 0 HA ASN A 20 -8.050 0.807 -1.170 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.383 2.520 -2.558 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -8.000 2.609 -3.631 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.076 -0.116 -5.542 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -8.223 1.427 -5.428 1.00 0.00 H new ATOM 241 N LYS A 21 -5.148 1.496 -1.746 1.00 0.00 N ATOM 242 CA LYS A 21 -3.853 0.992 -2.196 1.00 0.00 C ATOM 243 C LYS A 21 -2.776 1.123 -1.128 1.00 0.00 C ATOM 244 O LYS A 21 -2.824 2.018 -0.294 1.00 0.00 O ATOM 245 CB LYS A 21 -3.421 1.669 -3.506 1.00 0.00 C ATOM 246 CG LYS A 21 -3.694 3.161 -3.569 1.00 0.00 C ATOM 247 CD LYS A 21 -2.715 3.952 -2.727 1.00 0.00 C ATOM 248 CE LYS A 21 -2.962 5.445 -2.851 1.00 0.00 C ATOM 249 NZ LYS A 21 -2.868 5.902 -4.266 1.00 0.00 N ATOM 0 H LYS A 21 -5.105 2.195 -1.004 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.978 -0.074 -2.388 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.354 1.502 -3.650 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.934 1.184 -4.336 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.636 3.497 -4.604 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.710 3.359 -3.226 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.804 3.652 -1.683 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.696 3.723 -3.038 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.949 5.685 -2.456 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.236 5.986 -2.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.736 6.933 -4.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.059 5.439 -4.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.743 5.653 -4.770 1.00 0.00 H new ATOM 263 N CYS A 22 -1.803 0.232 -1.171 1.00 0.00 N ATOM 264 CA CYS A 22 -0.702 0.247 -0.220 1.00 0.00 C ATOM 265 C CYS A 22 0.424 1.130 -0.744 1.00 0.00 C ATOM 266 O CYS A 22 0.807 1.038 -1.914 1.00 0.00 O ATOM 267 CB CYS A 22 -0.201 -1.174 0.012 1.00 0.00 C ATOM 268 SG CYS A 22 -1.526 -2.322 0.480 1.00 0.00 S ATOM 0 H CYS A 22 -1.751 -0.518 -1.860 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.051 0.654 0.729 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.283 -1.536 -0.895 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.557 -1.163 0.795 1.00 0.00 H new ATOM 273 N THR A 23 0.945 1.993 0.111 1.00 0.00 N ATOM 274 CA THR A 23 2.018 2.893 -0.274 1.00 0.00 C ATOM 275 C THR A 23 3.271 2.621 0.547 1.00 0.00 C ATOM 276 O THR A 23 3.203 2.406 1.756 1.00 0.00 O ATOM 277 CB THR A 23 1.599 4.367 -0.097 1.00 0.00 C ATOM 278 OG1 THR A 23 1.110 4.586 1.233 1.00 0.00 O ATOM 279 CG2 THR A 23 0.523 4.755 -1.098 1.00 0.00 C ATOM 0 H THR A 23 0.641 2.089 1.080 1.00 0.00 H new ATOM 0 HA THR A 23 2.233 2.713 -1.327 1.00 0.00 H new ATOM 0 HB THR A 23 2.479 4.987 -0.272 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.849 5.525 1.335 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.247 5.799 -0.950 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.903 4.620 -2.111 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.354 4.124 -0.952 1.00 0.00 H new ATOM 287 N ARG A 24 4.417 2.646 -0.106 1.00 0.00 N ATOM 288 CA ARG A 24 5.676 2.418 0.566 1.00 0.00 C ATOM 289 C ARG A 24 6.227 3.756 1.010 1.00 0.00 C ATOM 290 O ARG A 24 6.786 4.498 0.203 1.00 0.00 O ATOM 291 CB ARG A 24 6.659 1.704 -0.362 1.00 0.00 C ATOM 292 CG ARG A 24 7.801 1.032 0.374 1.00 0.00 C ATOM 293 CD ARG A 24 8.651 0.191 -0.564 1.00 0.00 C ATOM 294 NE ARG A 24 9.534 -0.718 0.170 1.00 0.00 N ATOM 295 CZ ARG A 24 9.105 -1.769 0.877 1.00 0.00 C ATOM 296 NH1 ARG A 24 7.818 -2.104 0.869 1.00 0.00 N ATOM 297 NH2 ARG A 24 9.966 -2.503 1.573 1.00 0.00 N ATOM 0 H ARG A 24 4.499 2.823 -1.107 1.00 0.00 H new ATOM 0 HA ARG A 24 5.524 1.777 1.434 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.120 0.955 -0.943 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.067 2.425 -1.071 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.424 1.789 0.850 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.402 0.402 1.169 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.002 -0.386 -1.223 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.249 0.846 -1.198 1.00 0.00 H new ATOM 0 HE ARG A 24 10.538 -0.539 0.140 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.152 -1.558 0.322 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.497 -2.907 1.410 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.958 -2.266 1.569 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.635 -3.304 2.111 1.00 0.00 H new ATOM 311 N ASN A 25 6.015 4.074 2.281 1.00 0.00 N ATOM 312 CA ASN A 25 6.444 5.350 2.845 1.00 0.00 C ATOM 313 C ASN A 25 5.788 6.490 2.063 1.00 0.00 C ATOM 314 O ASN A 25 6.390 7.532 1.815 1.00 0.00 O ATOM 315 CB ASN A 25 7.975 5.477 2.820 1.00 0.00 C ATOM 316 CG ASN A 25 8.481 6.621 3.684 1.00 0.00 C ATOM 317 OD1 ASN A 25 8.251 6.650 4.892 1.00 0.00 O ATOM 318 ND2 ASN A 25 9.175 7.570 3.073 1.00 0.00 N ATOM 0 H ASN A 25 5.545 3.461 2.946 1.00 0.00 H new ATOM 0 HA ASN A 25 6.131 5.403 3.888 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.419 4.543 3.164 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.307 5.628 1.793 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.539 8.359 3.607 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.345 7.511 2.069 1.00 0.00 H new ATOM 325 N GLY A 26 4.535 6.268 1.671 1.00 0.00 N ATOM 326 CA GLY A 26 3.802 7.270 0.923 1.00 0.00 C ATOM 327 C GLY A 26 3.826 7.043 -0.581 1.00 0.00 C ATOM 328 O GLY A 26 2.971 7.564 -1.296 1.00 0.00 O ATOM 0 H GLY A 26 4.016 5.410 1.860 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.767 7.281 1.264 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.220 8.253 1.141 1.00 0.00 H new ATOM 332 N LEU A 27 4.799 6.277 -1.071 1.00 0.00 N ATOM 333 CA LEU A 27 4.909 6.017 -2.504 1.00 0.00 C ATOM 334 C LEU A 27 3.964 4.893 -2.932 1.00 0.00 C ATOM 335 O LEU A 27 4.127 3.743 -2.526 1.00 0.00 O ATOM 336 CB LEU A 27 6.356 5.665 -2.856 1.00 0.00 C ATOM 337 CG LEU A 27 6.711 5.784 -4.337 1.00 0.00 C ATOM 338 CD1 LEU A 27 6.541 7.218 -4.814 1.00 0.00 C ATOM 339 CD2 LEU A 27 8.133 5.304 -4.580 1.00 0.00 C ATOM 0 H LEU A 27 5.517 5.829 -0.502 1.00 0.00 H new ATOM 0 HA LEU A 27 4.620 6.919 -3.044 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.020 6.314 -2.286 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.554 4.643 -2.532 1.00 0.00 H new ATOM 0 HG LEU A 27 6.031 5.152 -4.908 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.799 7.283 -5.871 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.506 7.528 -4.673 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.197 7.873 -4.240 1.00 0.00 H new ATOM 0 HD21 LEU A 27 8.372 5.395 -5.640 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.826 5.912 -3.999 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.222 4.261 -4.276 1.00 0.00 H new ATOM 351 N PRO A 28 2.952 5.208 -3.757 1.00 0.00 N ATOM 352 CA PRO A 28 1.972 4.224 -4.228 1.00 0.00 C ATOM 353 C PRO A 28 2.502 3.323 -5.334 1.00 0.00 C ATOM 354 O PRO A 28 1.926 3.241 -6.417 1.00 0.00 O ATOM 355 CB PRO A 28 0.832 5.089 -4.749 1.00 0.00 C ATOM 356 CG PRO A 28 1.482 6.359 -5.183 1.00 0.00 C ATOM 357 CD PRO A 28 2.679 6.557 -4.287 1.00 0.00 C ATOM 0 HA PRO A 28 1.687 3.536 -3.432 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.316 4.605 -5.579 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.088 5.271 -3.974 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.785 6.302 -6.228 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.791 7.197 -5.097 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.532 6.949 -4.841 1.00 0.00 H new ATOM 0 HD3 PRO A 28 2.466 7.265 -3.486 1.00 0.00 H new ATOM 365 N VAL A 29 3.595 2.654 -5.049 1.00 0.00 N ATOM 366 CA VAL A 29 4.220 1.755 -6.010 1.00 0.00 C ATOM 367 C VAL A 29 3.978 0.294 -5.656 1.00 0.00 C ATOM 368 O VAL A 29 4.261 -0.596 -6.452 1.00 0.00 O ATOM 369 CB VAL A 29 5.735 2.004 -6.118 1.00 0.00 C ATOM 370 CG1 VAL A 29 6.011 3.334 -6.802 1.00 0.00 C ATOM 371 CG2 VAL A 29 6.391 1.958 -4.744 1.00 0.00 C ATOM 0 H VAL A 29 4.079 2.712 -4.153 1.00 0.00 H new ATOM 0 HA VAL A 29 3.756 1.967 -6.973 1.00 0.00 H new ATOM 0 HB VAL A 29 6.168 1.210 -6.726 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.087 3.492 -6.869 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.583 3.323 -7.804 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.561 4.141 -6.224 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.461 2.137 -4.846 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.954 2.726 -4.106 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.228 0.978 -4.295 1.00 0.00 H new TER 381 VAL A 29