USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 159 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 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 178:sc= -0.107 (180deg=-0.113) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 8:sc= 0.936 USER MOD Single : A 19 ASN :FLIP amide:sc= 0.369 F(o=-1.5,f=0.37) USER MOD Single : A 23 SER OG : rot 180:sc= -0.202 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.25 K(o=-1.3,f=-2.4!) USER MOD Single : A 30 SER OG : rot -54:sc= 0.013 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 8 -9.813 -7.062 -0.513 1.00 0.00 N ATOM 2 CA ASP A 8 -9.539 -5.863 0.259 1.00 0.00 C ATOM 3 C ASP A 8 -8.495 -5.016 -0.472 1.00 0.00 C ATOM 4 O ASP A 8 -7.488 -5.542 -0.946 1.00 0.00 O ATOM 5 CB ASP A 8 -8.982 -6.212 1.642 1.00 0.00 C ATOM 6 CG ASP A 8 -9.629 -5.463 2.808 1.00 0.00 C ATOM 7 OD1 ASP A 8 -10.879 -5.461 2.859 1.00 0.00 O ATOM 8 OD2 ASP A 8 -8.860 -4.908 3.623 1.00 0.00 O ATOM 0 HA ASP A 8 -10.475 -5.317 0.375 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -9.103 -7.283 1.806 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -7.911 -6.008 1.648 1.00 0.00 H new ATOM 13 N PRO A 9 -8.776 -3.688 -0.540 1.00 0.00 N ATOM 14 CA PRO A 9 -7.873 -2.765 -1.206 1.00 0.00 C ATOM 15 C PRO A 9 -6.636 -2.493 -0.347 1.00 0.00 C ATOM 16 O PRO A 9 -6.588 -2.882 0.820 1.00 0.00 O ATOM 17 CB PRO A 9 -8.703 -1.519 -1.463 1.00 0.00 C ATOM 18 CG PRO A 9 -9.896 -1.610 -0.525 1.00 0.00 C ATOM 19 CD PRO A 9 -9.958 -3.032 0.010 1.00 0.00 C ATOM 0 HA PRO A 9 -7.478 -3.164 -2.140 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.123 -0.617 -1.270 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -9.027 -1.473 -2.503 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -9.794 -0.898 0.294 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -10.817 -1.360 -1.052 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -9.947 -3.046 1.100 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.872 -3.534 -0.306 1.00 0.00 H new ATOM 27 N CYS A 10 -5.666 -1.827 -0.955 1.00 0.00 N ATOM 28 CA CYS A 10 -4.433 -1.499 -0.261 1.00 0.00 C ATOM 29 C CYS A 10 -4.708 -0.317 0.671 1.00 0.00 C ATOM 30 O CYS A 10 -5.438 0.605 0.312 1.00 0.00 O ATOM 31 CB CYS A 10 -3.295 -1.202 -1.240 1.00 0.00 C ATOM 32 SG CYS A 10 -1.705 -2.013 -0.836 1.00 0.00 S ATOM 0 H CYS A 10 -5.709 -1.505 -1.922 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.103 -2.356 0.327 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.603 -1.514 -2.238 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.138 -0.124 -1.277 1.00 0.00 H new ATOM 37 N GLU A 11 -4.107 -0.383 1.851 1.00 0.00 N ATOM 38 CA GLU A 11 -4.277 0.670 2.838 1.00 0.00 C ATOM 39 C GLU A 11 -3.780 2.005 2.280 1.00 0.00 C ATOM 40 O GLU A 11 -4.080 3.078 2.798 1.00 0.00 O ATOM 41 CB GLU A 11 -3.558 0.320 4.142 1.00 0.00 C ATOM 42 CG GLU A 11 -4.552 -0.156 5.204 1.00 0.00 C ATOM 43 CD GLU A 11 -4.136 0.323 6.597 1.00 0.00 C ATOM 44 OE1 GLU A 11 -4.422 1.501 6.902 1.00 0.00 O ATOM 45 OE2 GLU A 11 -3.541 -0.501 7.326 1.00 0.00 O ATOM 0 H GLU A 11 -3.502 -1.150 2.145 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.340 0.764 3.061 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.818 -0.458 3.956 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.018 1.192 4.509 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.548 0.219 4.969 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.610 -1.244 5.192 1.00 0.00 H new ATOM 52 N CYS A 12 -3.004 1.910 1.196 1.00 0.00 N ATOM 53 CA CYS A 12 -2.452 3.082 0.544 1.00 0.00 C ATOM 54 C CYS A 12 -3.582 3.928 -0.022 1.00 0.00 C ATOM 55 O CYS A 12 -3.754 5.063 0.425 1.00 0.00 O ATOM 56 CB CYS A 12 -1.497 2.643 -0.563 1.00 0.00 C ATOM 57 SG CYS A 12 -0.113 1.748 0.187 1.00 0.00 S ATOM 0 H CYS A 12 -2.748 1.026 0.757 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.898 3.683 1.265 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.016 2.006 -1.279 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.132 3.510 -1.114 1.00 0.00 H new ATOM 62 N SER A 13 -4.318 3.380 -0.977 1.00 0.00 N ATOM 63 CA SER A 13 -5.420 4.107 -1.584 1.00 0.00 C ATOM 64 C SER A 13 -6.627 4.108 -0.643 1.00 0.00 C ATOM 65 O SER A 13 -7.357 5.096 -0.566 1.00 0.00 O ATOM 66 CB SER A 13 -5.802 3.501 -2.935 1.00 0.00 C ATOM 67 OG SER A 13 -6.391 2.211 -2.795 1.00 0.00 O ATOM 0 H SER A 13 -4.173 2.440 -1.346 1.00 0.00 H new ATOM 0 HA SER A 13 -5.099 5.134 -1.755 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.500 4.165 -3.445 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.914 3.428 -3.563 1.00 0.00 H new ATOM 0 HG SER A 13 -6.622 1.859 -3.680 1.00 0.00 H new ATOM 73 N LYS A 14 -6.800 2.990 0.047 1.00 0.00 N ATOM 74 CA LYS A 14 -7.905 2.851 0.980 1.00 0.00 C ATOM 75 C LYS A 14 -7.819 3.954 2.037 1.00 0.00 C ATOM 76 O LYS A 14 -8.382 5.032 1.860 1.00 0.00 O ATOM 77 CB LYS A 14 -7.936 1.438 1.566 1.00 0.00 C ATOM 78 CG LYS A 14 -8.938 1.345 2.718 1.00 0.00 C ATOM 79 CD LYS A 14 -9.174 -0.112 3.124 1.00 0.00 C ATOM 80 CE LYS A 14 -7.960 -0.678 3.863 1.00 0.00 C ATOM 81 NZ LYS A 14 -8.060 -0.402 5.313 1.00 0.00 N ATOM 0 H LYS A 14 -6.194 2.173 -0.021 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.857 2.979 0.464 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.204 0.723 0.788 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.942 1.166 1.921 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.567 1.909 3.574 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.882 1.801 2.421 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.056 -0.177 3.762 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.377 -0.712 2.237 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.894 -1.753 3.695 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.046 -0.236 3.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.245 -0.822 5.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.067 0.626 5.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.939 -0.815 5.685 1.00 0.00 H new ATOM 95 N SER A 15 -7.109 3.645 3.111 1.00 0.00 N ATOM 96 CA SER A 15 -6.941 4.597 4.196 1.00 0.00 C ATOM 97 C SER A 15 -6.654 5.990 3.631 1.00 0.00 C ATOM 98 O SER A 15 -7.220 6.978 4.095 1.00 0.00 O ATOM 99 CB SER A 15 -5.817 4.164 5.140 1.00 0.00 C ATOM 100 OG SER A 15 -5.642 5.080 6.218 1.00 0.00 O ATOM 0 H SER A 15 -6.643 2.749 3.254 1.00 0.00 H new ATOM 0 HA SER A 15 -7.868 4.629 4.769 1.00 0.00 H new ATOM 0 HB2 SER A 15 -6.039 3.174 5.538 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.885 4.081 4.580 1.00 0.00 H new ATOM 0 HG SER A 15 -4.917 4.767 6.798 1.00 0.00 H new ATOM 106 N GLY A 16 -5.778 6.021 2.640 1.00 0.00 N ATOM 107 CA GLY A 16 -5.409 7.276 2.006 1.00 0.00 C ATOM 108 C GLY A 16 -4.074 7.791 2.548 1.00 0.00 C ATOM 109 O GLY A 16 -3.878 8.998 2.680 1.00 0.00 O ATOM 0 H GLY A 16 -5.312 5.198 2.259 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.338 7.136 0.927 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.188 8.019 2.181 1.00 0.00 H new ATOM 113 N THR A 17 -3.189 6.852 2.844 1.00 0.00 N ATOM 114 CA THR A 17 -1.877 7.194 3.366 1.00 0.00 C ATOM 115 C THR A 17 -0.867 6.093 3.040 1.00 0.00 C ATOM 116 O THR A 17 -0.926 5.004 3.610 1.00 0.00 O ATOM 117 CB THR A 17 -2.022 7.462 4.866 1.00 0.00 C ATOM 118 OG1 THR A 17 -2.528 8.793 4.934 1.00 0.00 O ATOM 119 CG2 THR A 17 -0.671 7.540 5.579 1.00 0.00 C ATOM 0 H THR A 17 -3.355 5.852 2.732 1.00 0.00 H new ATOM 0 HA THR A 17 -1.487 8.096 2.895 1.00 0.00 H new ATOM 0 HB THR A 17 -2.627 6.676 5.318 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.756 9.103 4.033 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.830 7.732 6.640 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.140 6.596 5.456 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.079 8.348 5.149 1.00 0.00 H new ATOM 127 N CYS A 18 0.035 6.413 2.124 1.00 0.00 N ATOM 128 CA CYS A 18 1.055 5.464 1.715 1.00 0.00 C ATOM 129 C CYS A 18 1.858 5.059 2.953 1.00 0.00 C ATOM 130 O CYS A 18 2.547 5.887 3.550 1.00 0.00 O ATOM 131 CB CYS A 18 1.952 6.036 0.616 1.00 0.00 C ATOM 132 SG CYS A 18 1.943 5.091 -0.951 1.00 0.00 S ATOM 0 H CYS A 18 0.080 7.317 1.654 1.00 0.00 H new ATOM 0 HA CYS A 18 0.582 4.581 1.284 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.641 7.060 0.408 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.975 6.084 0.989 1.00 0.00 H new ATOM 137 N ASN A 19 1.745 3.787 3.304 1.00 0.00 N ATOM 138 CA ASN A 19 2.451 3.262 4.459 1.00 0.00 C ATOM 139 C ASN A 19 3.787 2.669 4.009 1.00 0.00 C ATOM 140 O ASN A 19 4.371 1.808 4.663 1.00 0.00 O ATOM 141 CB ASN A 19 1.648 2.153 5.141 1.00 0.00 C ATOM 142 CG ASN A 19 2.144 1.913 6.568 1.00 0.00 C ATOM 143 OD1 ASN A 19 1.196 2.021 7.494 1.00 0.00 O flip ATOM 144 ND2 ASN A 19 3.309 1.648 6.812 1.00 0.00 N flip ATOM 0 H ASN A 19 1.174 3.103 2.807 1.00 0.00 H new ATOM 0 HA ASN A 19 2.601 4.082 5.162 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.592 2.423 5.160 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.731 1.232 4.564 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.986 1.580 6.052 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.606 1.494 7.776 1.00 0.00 H new ATOM 151 N CYS A 20 4.263 3.156 2.860 1.00 0.00 N ATOM 152 CA CYS A 20 5.518 2.704 2.296 1.00 0.00 C ATOM 153 C CYS A 20 6.590 3.760 2.520 1.00 0.00 C ATOM 154 O CYS A 20 7.408 3.973 1.626 1.00 0.00 O ATOM 155 CB CYS A 20 5.334 2.425 0.806 1.00 0.00 C ATOM 156 SG CYS A 20 3.749 1.584 0.565 1.00 0.00 S ATOM 0 H CYS A 20 3.787 3.868 2.306 1.00 0.00 H new ATOM 0 HA CYS A 20 5.834 1.783 2.787 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.357 3.357 0.241 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.151 1.806 0.434 1.00 0.00 H new ATOM 161 N GLY A 21 6.569 4.391 3.684 1.00 0.00 N ATOM 162 CA GLY A 21 7.548 5.419 3.996 1.00 0.00 C ATOM 163 C GLY A 21 8.587 4.901 4.992 1.00 0.00 C ATOM 164 O GLY A 21 9.786 5.087 4.798 1.00 0.00 O ATOM 0 H GLY A 21 5.890 4.211 4.423 1.00 0.00 H new ATOM 0 HA2 GLY A 21 8.045 5.743 3.082 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.044 6.292 4.411 1.00 0.00 H new ATOM 168 N GLY A 22 8.088 4.261 6.040 1.00 0.00 N ATOM 169 CA GLY A 22 8.957 3.714 7.067 1.00 0.00 C ATOM 170 C GLY A 22 9.263 2.239 6.800 1.00 0.00 C ATOM 171 O GLY A 22 10.425 1.839 6.769 1.00 0.00 O ATOM 0 H GLY A 22 7.092 4.109 6.199 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.887 4.281 7.101 1.00 0.00 H new ATOM 0 HA3 GLY A 22 8.483 3.820 8.043 1.00 0.00 H new ATOM 175 N SER A 23 8.199 1.472 6.613 1.00 0.00 N ATOM 176 CA SER A 23 8.338 0.050 6.350 1.00 0.00 C ATOM 177 C SER A 23 7.036 -0.505 5.773 1.00 0.00 C ATOM 178 O SER A 23 6.051 -0.663 6.493 1.00 0.00 O ATOM 179 CB SER A 23 8.723 -0.711 7.621 1.00 0.00 C ATOM 180 OG SER A 23 7.808 -1.763 7.910 1.00 0.00 O ATOM 0 H SER A 23 7.237 1.809 6.638 1.00 0.00 H new ATOM 0 HA SER A 23 9.138 -0.086 5.622 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.726 -1.123 7.507 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.757 -0.019 8.462 1.00 0.00 H new ATOM 0 HG SER A 23 8.089 -2.225 8.727 1.00 0.00 H new ATOM 186 N CYS A 24 7.071 -0.789 4.479 1.00 0.00 N ATOM 187 CA CYS A 24 5.905 -1.323 3.797 1.00 0.00 C ATOM 188 C CYS A 24 5.483 -2.613 4.506 1.00 0.00 C ATOM 189 O CYS A 24 6.329 -3.400 4.926 1.00 0.00 O ATOM 190 CB CYS A 24 6.176 -1.553 2.309 1.00 0.00 C ATOM 191 SG CYS A 24 4.726 -2.105 1.341 1.00 0.00 S ATOM 0 H CYS A 24 7.890 -0.659 3.885 1.00 0.00 H new ATOM 0 HA CYS A 24 5.091 -0.600 3.843 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.553 -0.627 1.876 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.966 -2.297 2.209 1.00 0.00 H new ATOM 196 N THR A 25 4.174 -2.786 4.617 1.00 0.00 N ATOM 197 CA THR A 25 3.629 -3.966 5.268 1.00 0.00 C ATOM 198 C THR A 25 2.653 -4.685 4.337 1.00 0.00 C ATOM 199 O THR A 25 2.637 -5.914 4.277 1.00 0.00 O ATOM 200 CB THR A 25 2.996 -3.525 6.590 1.00 0.00 C ATOM 201 OG1 THR A 25 2.366 -4.705 7.082 1.00 0.00 O ATOM 202 CG2 THR A 25 1.842 -2.543 6.388 1.00 0.00 C ATOM 0 H THR A 25 3.475 -2.130 4.268 1.00 0.00 H new ATOM 0 HA THR A 25 4.410 -4.692 5.491 1.00 0.00 H new ATOM 0 HB THR A 25 3.756 -3.065 7.221 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.931 -4.511 7.938 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.429 -2.263 7.357 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.208 -1.652 5.878 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.065 -3.013 5.785 1.00 0.00 H new ATOM 210 N CYS A 26 1.861 -3.891 3.632 1.00 0.00 N ATOM 211 CA CYS A 26 0.883 -4.436 2.707 1.00 0.00 C ATOM 212 C CYS A 26 1.610 -5.366 1.733 1.00 0.00 C ATOM 213 O CYS A 26 2.717 -5.063 1.289 1.00 0.00 O ATOM 214 CB CYS A 26 0.117 -3.332 1.977 1.00 0.00 C ATOM 215 SG CYS A 26 0.918 -1.686 2.017 1.00 0.00 S ATOM 0 H CYS A 26 1.877 -2.872 3.683 1.00 0.00 H new ATOM 0 HA CYS A 26 0.133 -5.003 3.259 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.018 -3.630 0.937 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.877 -3.248 2.416 1.00 0.00 H new ATOM 220 N THR A 27 0.959 -6.479 1.431 1.00 0.00 N ATOM 221 CA THR A 27 1.529 -7.455 0.517 1.00 0.00 C ATOM 222 C THR A 27 1.067 -7.182 -0.915 1.00 0.00 C ATOM 223 O THR A 27 1.863 -7.240 -1.850 1.00 0.00 O ATOM 224 CB THR A 27 1.155 -8.850 1.022 1.00 0.00 C ATOM 225 OG1 THR A 27 1.559 -9.721 -0.032 1.00 0.00 O ATOM 226 CG2 THR A 27 -0.360 -9.052 1.111 1.00 0.00 C ATOM 0 H THR A 27 0.042 -6.727 1.803 1.00 0.00 H new ATOM 0 HA THR A 27 2.616 -7.383 0.491 1.00 0.00 H new ATOM 0 HB THR A 27 1.603 -9.014 2.002 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.354 -10.648 0.213 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.572 -10.057 1.474 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.785 -8.321 1.798 1.00 0.00 H new ATOM 0 HG23 THR A 27 -0.803 -8.922 0.124 1.00 0.00 H new ATOM 234 N ASN A 28 -0.220 -6.888 -1.041 1.00 0.00 N ATOM 235 CA ASN A 28 -0.798 -6.606 -2.342 1.00 0.00 C ATOM 236 C ASN A 28 -0.600 -5.125 -2.673 1.00 0.00 C ATOM 237 O ASN A 28 -1.535 -4.399 -2.999 1.00 0.00 O ATOM 238 CB ASN A 28 -2.301 -6.893 -2.352 1.00 0.00 C ATOM 239 CG ASN A 28 -2.582 -8.354 -1.990 1.00 0.00 C ATOM 240 OD1 ASN A 28 -2.760 -8.711 -0.837 1.00 0.00 O ATOM 241 ND2 ASN A 28 -2.608 -9.174 -3.036 1.00 0.00 N ATOM 0 H ASN A 28 -0.877 -6.839 -0.263 1.00 0.00 H new ATOM 0 HA ASN A 28 -0.303 -7.243 -3.075 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.805 -6.235 -1.644 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.710 -6.673 -3.338 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -2.785 -10.169 -2.900 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -2.451 -8.808 -3.975 1.00 0.00 H new ATOM 248 N CYS A 29 0.661 -4.691 -2.582 1.00 0.00 N ATOM 249 CA CYS A 29 1.021 -3.316 -2.864 1.00 0.00 C ATOM 250 C CYS A 29 1.506 -3.201 -4.302 1.00 0.00 C ATOM 251 O CYS A 29 1.620 -4.225 -4.973 1.00 0.00 O ATOM 252 CB CYS A 29 2.104 -2.864 -1.889 1.00 0.00 C ATOM 253 SG CYS A 29 1.977 -1.072 -1.671 1.00 0.00 S ATOM 0 H CYS A 29 1.447 -5.283 -2.313 1.00 0.00 H new ATOM 0 HA CYS A 29 0.150 -2.672 -2.740 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.985 -3.371 -0.931 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.090 -3.129 -2.270 1.00 0.00 H new ATOM 258 N SER A 30 1.777 -1.982 -4.745 1.00 0.00 N ATOM 259 CA SER A 30 2.244 -1.764 -6.103 1.00 0.00 C ATOM 260 C SER A 30 2.822 -0.353 -6.237 1.00 0.00 C ATOM 261 O SER A 30 2.778 0.238 -7.316 1.00 0.00 O ATOM 262 CB SER A 30 1.116 -1.975 -7.114 1.00 0.00 C ATOM 263 OG SER A 30 1.615 -2.274 -8.415 1.00 0.00 O ATOM 0 H SER A 30 1.682 -1.134 -4.186 1.00 0.00 H new ATOM 0 HA SER A 30 3.027 -2.492 -6.317 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.474 -2.788 -6.776 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.498 -1.079 -7.160 1.00 0.00 H new ATOM 0 HG SER A 30 2.250 -1.580 -8.690 1.00 0.00 H new ATOM 269 N CYS A 31 3.347 0.146 -5.128 1.00 0.00 N ATOM 270 CA CYS A 31 3.932 1.475 -5.110 1.00 0.00 C ATOM 271 C CYS A 31 5.439 1.341 -5.335 1.00 0.00 C ATOM 272 O CYS A 31 6.038 0.331 -4.967 1.00 0.00 O ATOM 273 CB CYS A 31 3.613 2.215 -3.809 1.00 0.00 C ATOM 274 SG CYS A 31 1.968 1.845 -3.099 1.00 0.00 S ATOM 0 H CYS A 31 3.379 -0.346 -4.235 1.00 0.00 H new ATOM 0 HA CYS A 31 3.499 2.076 -5.910 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.376 1.968 -3.071 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.682 3.287 -3.991 1.00 0.00 H new ATOM 279 N LYS A 32 6.009 2.374 -5.938 1.00 0.00 N ATOM 280 CA LYS A 32 7.436 2.383 -6.217 1.00 0.00 C ATOM 281 C LYS A 32 8.193 2.822 -4.962 1.00 0.00 C ATOM 282 O LYS A 32 9.423 2.819 -4.942 1.00 0.00 O ATOM 283 CB LYS A 32 7.735 3.242 -7.447 1.00 0.00 C ATOM 284 CG LYS A 32 7.544 4.728 -7.139 1.00 0.00 C ATOM 285 CD LYS A 32 8.079 5.598 -8.278 1.00 0.00 C ATOM 286 CE LYS A 32 7.151 5.546 -9.491 1.00 0.00 C ATOM 287 NZ LYS A 32 6.433 6.831 -9.652 1.00 0.00 N ATOM 0 H LYS A 32 5.509 3.210 -6.241 1.00 0.00 H new ATOM 0 HA LYS A 32 7.783 1.380 -6.465 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.758 3.065 -7.779 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.079 2.950 -8.267 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.486 4.937 -6.983 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.059 4.980 -6.212 1.00 0.00 H new ATOM 0 HD2 LYS A 32 8.179 6.628 -7.937 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.075 5.258 -8.563 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.729 5.331 -10.390 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.433 4.734 -9.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.807 6.777 -10.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.866 7.021 -8.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.121 7.599 -9.787 1.00 0.00 H new ATOM 301 N SER A 33 7.427 3.188 -3.944 1.00 0.00 N ATOM 302 CA SER A 33 8.010 3.628 -2.689 1.00 0.00 C ATOM 303 C SER A 33 8.361 2.418 -1.822 1.00 0.00 C ATOM 304 O SER A 33 8.722 2.569 -0.656 1.00 0.00 O ATOM 305 CB SER A 33 7.059 4.562 -1.937 1.00 0.00 C ATOM 306 OG SER A 33 7.671 5.811 -1.627 1.00 0.00 O ATOM 0 H SER A 33 6.407 3.189 -3.964 1.00 0.00 H new ATOM 0 HA SER A 33 8.921 4.184 -2.912 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.168 4.735 -2.541 1.00 0.00 H new ATOM 0 HB3 SER A 33 6.731 4.080 -1.016 1.00 0.00 H new ATOM 0 HG SER A 33 7.031 6.379 -1.149 1.00 0.00 H new ATOM 312 N CYS A 34 8.243 1.244 -2.425 1.00 0.00 N ATOM 313 CA CYS A 34 8.542 0.008 -1.723 1.00 0.00 C ATOM 314 C CYS A 34 9.265 -0.931 -2.690 1.00 0.00 C ATOM 315 O CYS A 34 10.307 -1.493 -2.354 1.00 0.00 O ATOM 316 CB CYS A 34 7.281 -0.632 -1.140 1.00 0.00 C ATOM 317 SG CYS A 34 5.845 -0.667 -2.274 1.00 0.00 S ATOM 0 H CYS A 34 7.944 1.123 -3.393 1.00 0.00 H new ATOM 0 HA CYS A 34 9.189 0.218 -0.871 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.514 -1.654 -0.840 1.00 0.00 H new ATOM 0 HB3 CYS A 34 7.000 -0.091 -0.237 1.00 0.00 H new ATOM 322 N LYS A 35 8.684 -1.072 -3.872 1.00 0.00 N ATOM 323 CA LYS A 35 9.260 -1.935 -4.892 1.00 0.00 C ATOM 324 C LYS A 35 10.338 -1.163 -5.655 1.00 0.00 C ATOM 325 O LYS A 35 10.323 -1.121 -6.885 1.00 0.00 O ATOM 326 CB LYS A 35 8.163 -2.509 -5.789 1.00 0.00 C ATOM 327 CG LYS A 35 8.084 -4.031 -5.651 1.00 0.00 C ATOM 328 CD LYS A 35 6.640 -4.520 -5.786 1.00 0.00 C ATOM 329 CE LYS A 35 6.482 -5.432 -7.005 1.00 0.00 C ATOM 330 NZ LYS A 35 7.071 -6.763 -6.736 1.00 0.00 N ATOM 0 H LYS A 35 7.821 -0.604 -4.147 1.00 0.00 H new ATOM 0 HA LYS A 35 9.747 -2.796 -4.434 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.203 -2.066 -5.525 1.00 0.00 H new ATOM 0 HB3 LYS A 35 8.361 -2.244 -6.828 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.704 -4.502 -6.414 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.485 -4.333 -4.684 1.00 0.00 H new ATOM 0 HD2 LYS A 35 6.349 -5.059 -4.884 1.00 0.00 H new ATOM 0 HD3 LYS A 35 5.970 -3.665 -5.877 1.00 0.00 H new ATOM 0 HE2 LYS A 35 5.426 -5.538 -7.253 1.00 0.00 H new ATOM 0 HE3 LYS A 35 6.968 -4.981 -7.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 6.955 -7.369 -7.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.083 -6.658 -6.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 6.589 -7.198 -5.924 1.00 0.00 H new TER 344 LYS A 35 HETATM 345 CD CD A 101 2.131 2.745 -0.663 1.00 0.00 CD HETATM 346 CD CD A 102 4.159 -0.776 -0.443 1.00 0.00 CD HETATM 347 CD CD A 103 -0.032 -0.524 -0.117 1.00 0.00 CD