USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 148 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 Set 1.1: A 10 CYS SG : rot 180:sc= 0.132 USER MOD Set 1.2: A 12 CYS SG : rot 72:sc= 0.14 USER MOD Set 1.3: A 18 CYS SG : rot 180:sc=0.000223 USER MOD Set 1.4: A 20 CYS SG : rot 99:sc= 0.0253 USER MOD Set 1.5: A 24 CYS SG : rot -77:sc= 0.205 USER MOD Set 1.6: A 26 CYS SG : rot 92:sc= 0.358 USER MOD Set 1.7: A 29 CYS SG : rot -128:sc= -0.0153 USER MOD Set 1.8: A 31 CYS SG : rot -126:sc= -1.02! USER MOD Set 1.9: A 34 CYS SG : rot 36:sc= 1.21 USER MOD Single : A 13 SER OG : rot 180:sc= -0.412 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot -106:sc= 1.25 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.466 X(o=-0.47,f=-0.66) USER MOD Single : A 23 SER OG : rot 180:sc= -0.227 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= -6.31! C(o=-6.3!,f=-13!) USER MOD Single : A 30 SER OG : rot -50:sc= -0.487 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 27 N CYS A 10 -4.570 -3.563 -2.264 1.00 0.00 N ATOM 28 CA CYS A 10 -3.775 -2.794 -1.320 1.00 0.00 C ATOM 29 C CYS A 10 -4.489 -1.466 -1.062 1.00 0.00 C ATOM 30 O CYS A 10 -5.221 -0.974 -1.920 1.00 0.00 O ATOM 31 CB CYS A 10 -2.345 -2.585 -1.822 1.00 0.00 C ATOM 32 SG CYS A 10 -2.016 -0.930 -2.535 1.00 0.00 S ATOM 0 HA CYS A 10 -3.684 -3.345 -0.384 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.656 -2.752 -0.994 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.126 -3.340 -2.576 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.778 -0.864 -2.925 1.00 0.00 H new ATOM 37 N GLU A 11 -4.253 -0.923 0.123 1.00 0.00 N ATOM 38 CA GLU A 11 -4.864 0.338 0.504 1.00 0.00 C ATOM 39 C GLU A 11 -3.795 1.323 0.982 1.00 0.00 C ATOM 40 O GLU A 11 -3.571 1.512 2.174 1.00 0.00 O ATOM 41 CB GLU A 11 -5.934 0.126 1.579 1.00 0.00 C ATOM 42 CG GLU A 11 -7.206 -0.473 0.976 1.00 0.00 C ATOM 43 CD GLU A 11 -8.118 -1.036 2.067 1.00 0.00 C ATOM 44 OE1 GLU A 11 -8.174 -0.402 3.144 1.00 0.00 O ATOM 45 OE2 GLU A 11 -8.737 -2.087 1.801 1.00 0.00 O ATOM 0 H GLU A 11 -3.646 -1.334 0.832 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.354 0.761 -0.373 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -5.549 -0.535 2.355 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.167 1.077 2.058 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -7.739 0.291 0.410 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -6.942 -1.264 0.274 1.00 0.00 H new ATOM 52 N CYS A 12 -3.135 1.954 0.008 1.00 0.00 N ATOM 53 CA CYS A 12 -2.093 2.922 0.288 1.00 0.00 C ATOM 54 C CYS A 12 -2.673 4.078 1.091 1.00 0.00 C ATOM 55 O CYS A 12 -2.232 4.297 2.217 1.00 0.00 O ATOM 56 CB CYS A 12 -1.494 3.418 -1.024 1.00 0.00 C ATOM 57 SG CYS A 12 -0.136 2.317 -1.495 1.00 0.00 S ATOM 0 H CYS A 12 -3.312 1.805 -0.985 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.302 2.456 0.876 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.255 3.435 -1.804 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.131 4.439 -0.911 1.00 0.00 H new ATOM 0 HG CYS A 12 -0.619 1.177 -1.891 1.00 0.00 H new ATOM 62 N SER A 13 -3.632 4.783 0.508 1.00 0.00 N ATOM 63 CA SER A 13 -4.252 5.908 1.189 1.00 0.00 C ATOM 64 C SER A 13 -5.547 5.460 1.869 1.00 0.00 C ATOM 65 O SER A 13 -5.930 6.005 2.903 1.00 0.00 O ATOM 66 CB SER A 13 -4.531 7.055 0.216 1.00 0.00 C ATOM 67 OG SER A 13 -3.509 8.046 0.251 1.00 0.00 O ATOM 0 H SER A 13 -3.995 4.597 -0.427 1.00 0.00 H new ATOM 0 HA SER A 13 -3.559 6.272 1.948 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.617 6.659 -0.796 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.489 7.514 0.461 1.00 0.00 H new ATOM 0 HG SER A 13 -3.724 8.760 -0.385 1.00 0.00 H new ATOM 73 N LYS A 14 -6.186 4.471 1.260 1.00 0.00 N ATOM 74 CA LYS A 14 -7.430 3.945 1.794 1.00 0.00 C ATOM 75 C LYS A 14 -7.291 3.748 3.304 1.00 0.00 C ATOM 76 O LYS A 14 -8.114 4.238 4.076 1.00 0.00 O ATOM 77 CB LYS A 14 -7.839 2.675 1.045 1.00 0.00 C ATOM 78 CG LYS A 14 -8.838 2.993 -0.069 1.00 0.00 C ATOM 79 CD LYS A 14 -8.135 3.615 -1.277 1.00 0.00 C ATOM 80 CE LYS A 14 -8.853 3.250 -2.577 1.00 0.00 C ATOM 81 NZ LYS A 14 -10.155 3.947 -2.665 1.00 0.00 N ATOM 0 H LYS A 14 -5.865 4.021 0.403 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.241 4.656 1.639 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.955 2.198 0.621 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.281 1.964 1.743 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.351 2.081 -0.373 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.599 3.678 0.305 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.105 4.699 -1.166 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.102 3.270 -1.319 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.231 3.520 -3.431 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.007 2.172 -2.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.628 3.687 -3.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.753 3.669 -1.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.001 4.975 -2.643 1.00 0.00 H new ATOM 95 N SER A 15 -6.242 3.032 3.682 1.00 0.00 N ATOM 96 CA SER A 15 -5.984 2.766 5.086 1.00 0.00 C ATOM 97 C SER A 15 -5.778 4.082 5.840 1.00 0.00 C ATOM 98 O SER A 15 -6.090 4.178 7.025 1.00 0.00 O ATOM 99 CB SER A 15 -4.763 1.860 5.260 1.00 0.00 C ATOM 100 OG SER A 15 -3.588 2.432 4.692 1.00 0.00 O ATOM 0 H SER A 15 -5.561 2.628 3.039 1.00 0.00 H new ATOM 0 HA SER A 15 -6.850 2.249 5.500 1.00 0.00 H new ATOM 0 HB2 SER A 15 -4.599 1.673 6.321 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.958 0.895 4.793 1.00 0.00 H new ATOM 0 HG SER A 15 -3.369 1.968 3.857 1.00 0.00 H new ATOM 106 N GLY A 16 -5.256 5.063 5.119 1.00 0.00 N ATOM 107 CA GLY A 16 -5.007 6.370 5.705 1.00 0.00 C ATOM 108 C GLY A 16 -3.685 6.954 5.199 1.00 0.00 C ATOM 109 O GLY A 16 -2.658 6.848 5.867 1.00 0.00 O ATOM 0 H GLY A 16 -4.999 4.980 4.135 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.826 7.046 5.458 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -4.980 6.286 6.791 1.00 0.00 H new ATOM 113 N THR A 17 -3.756 7.560 4.021 1.00 0.00 N ATOM 114 CA THR A 17 -2.578 8.161 3.419 1.00 0.00 C ATOM 115 C THR A 17 -1.499 7.102 3.183 1.00 0.00 C ATOM 116 O THR A 17 -1.341 6.184 3.986 1.00 0.00 O ATOM 117 CB THR A 17 -2.118 9.308 4.320 1.00 0.00 C ATOM 118 OG1 THR A 17 -1.900 10.390 3.420 1.00 0.00 O ATOM 119 CG2 THR A 17 -0.741 9.051 4.936 1.00 0.00 C ATOM 0 H THR A 17 -4.609 7.647 3.469 1.00 0.00 H new ATOM 0 HA THR A 17 -2.804 8.573 2.436 1.00 0.00 H new ATOM 0 HB THR A 17 -2.848 9.462 5.115 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.601 11.177 3.921 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.461 9.895 5.567 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.776 8.144 5.539 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.004 8.931 4.142 1.00 0.00 H new ATOM 127 N CYS A 18 -0.787 7.264 2.078 1.00 0.00 N ATOM 128 CA CYS A 18 0.273 6.333 1.727 1.00 0.00 C ATOM 129 C CYS A 18 1.473 6.607 2.636 1.00 0.00 C ATOM 130 O CYS A 18 1.993 7.720 2.662 1.00 0.00 O ATOM 131 CB CYS A 18 0.643 6.432 0.246 1.00 0.00 C ATOM 132 SG CYS A 18 2.213 5.608 -0.208 1.00 0.00 S ATOM 0 H CYS A 18 -0.923 8.026 1.414 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.071 5.310 1.880 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.163 5.998 -0.346 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.709 7.485 -0.028 1.00 0.00 H new ATOM 0 HG CYS A 18 2.426 5.752 -1.482 1.00 0.00 H new ATOM 137 N ASN A 19 1.877 5.571 3.356 1.00 0.00 N ATOM 138 CA ASN A 19 3.006 5.685 4.263 1.00 0.00 C ATOM 139 C ASN A 19 4.002 4.561 3.975 1.00 0.00 C ATOM 140 O ASN A 19 4.505 3.891 4.874 1.00 0.00 O ATOM 141 CB ASN A 19 2.557 5.558 5.721 1.00 0.00 C ATOM 142 CG ASN A 19 3.713 5.855 6.678 1.00 0.00 C ATOM 143 OD1 ASN A 19 4.227 4.985 7.361 1.00 0.00 O ATOM 144 ND2 ASN A 19 4.091 7.130 6.691 1.00 0.00 N ATOM 0 H ASN A 19 1.443 4.649 3.330 1.00 0.00 H new ATOM 0 HA ASN A 19 3.463 6.663 4.111 1.00 0.00 H new ATOM 0 HB2 ASN A 19 1.735 6.247 5.913 1.00 0.00 H new ATOM 0 HB3 ASN A 19 2.179 4.552 5.903 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.854 7.430 7.298 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.618 7.808 6.094 1.00 0.00 H new ATOM 151 N CYS A 20 4.278 4.368 2.683 1.00 0.00 N ATOM 152 CA CYS A 20 5.203 3.345 2.239 1.00 0.00 C ATOM 153 C CYS A 20 6.619 3.904 2.235 1.00 0.00 C ATOM 154 O CYS A 20 7.417 3.488 1.398 1.00 0.00 O ATOM 155 CB CYS A 20 4.804 2.869 0.846 1.00 0.00 C ATOM 156 SG CYS A 20 3.252 1.944 0.971 1.00 0.00 S ATOM 0 H CYS A 20 3.866 4.916 1.928 1.00 0.00 H new ATOM 0 HA CYS A 20 5.169 2.495 2.920 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.684 3.720 0.176 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.587 2.239 0.423 1.00 0.00 H new ATOM 0 HG CYS A 20 2.258 2.718 0.651 1.00 0.00 H new ATOM 161 N GLY A 21 6.899 4.820 3.151 1.00 0.00 N ATOM 162 CA GLY A 21 8.221 5.417 3.230 1.00 0.00 C ATOM 163 C GLY A 21 9.164 4.551 4.070 1.00 0.00 C ATOM 164 O GLY A 21 9.742 5.025 5.047 1.00 0.00 O ATOM 0 H GLY A 21 6.233 5.163 3.844 1.00 0.00 H new ATOM 0 HA2 GLY A 21 8.630 5.539 2.227 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.149 6.413 3.668 1.00 0.00 H new ATOM 168 N GLY A 22 9.290 3.298 3.658 1.00 0.00 N ATOM 169 CA GLY A 22 10.152 2.363 4.359 1.00 0.00 C ATOM 170 C GLY A 22 9.362 1.560 5.394 1.00 0.00 C ATOM 171 O GLY A 22 9.932 1.059 6.362 1.00 0.00 O ATOM 0 H GLY A 22 8.809 2.909 2.847 1.00 0.00 H new ATOM 0 HA2 GLY A 22 10.616 1.684 3.644 1.00 0.00 H new ATOM 0 HA3 GLY A 22 10.958 2.906 4.853 1.00 0.00 H new ATOM 175 N SER A 23 8.062 1.462 5.155 1.00 0.00 N ATOM 176 CA SER A 23 7.190 0.727 6.055 1.00 0.00 C ATOM 177 C SER A 23 5.862 0.421 5.359 1.00 0.00 C ATOM 178 O SER A 23 4.907 1.187 5.469 1.00 0.00 O ATOM 179 CB SER A 23 6.943 1.512 7.345 1.00 0.00 C ATOM 180 OG SER A 23 7.626 2.763 7.347 1.00 0.00 O ATOM 0 H SER A 23 7.592 1.879 4.352 1.00 0.00 H new ATOM 0 HA SER A 23 7.681 -0.210 6.320 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.873 1.683 7.467 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.270 0.919 8.199 1.00 0.00 H new ATOM 0 HG SER A 23 7.442 3.235 8.186 1.00 0.00 H new ATOM 186 N CYS A 24 5.843 -0.704 4.659 1.00 0.00 N ATOM 187 CA CYS A 24 4.648 -1.124 3.946 1.00 0.00 C ATOM 188 C CYS A 24 3.688 -1.758 4.953 1.00 0.00 C ATOM 189 O CYS A 24 4.109 -2.498 5.840 1.00 0.00 O ATOM 190 CB CYS A 24 4.981 -2.075 2.796 1.00 0.00 C ATOM 191 SG CYS A 24 3.688 -2.202 1.507 1.00 0.00 S ATOM 0 H CYS A 24 6.637 -1.338 4.570 1.00 0.00 H new ATOM 0 HA CYS A 24 4.171 -0.258 3.486 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.909 -1.747 2.329 1.00 0.00 H new ATOM 0 HB3 CYS A 24 5.165 -3.068 3.206 1.00 0.00 H new ATOM 0 HG CYS A 24 2.719 -2.955 1.937 1.00 0.00 H new ATOM 196 N THR A 25 2.411 -1.446 4.779 1.00 0.00 N ATOM 197 CA THR A 25 1.386 -1.976 5.662 1.00 0.00 C ATOM 198 C THR A 25 0.309 -2.704 4.852 1.00 0.00 C ATOM 199 O THR A 25 -0.221 -3.723 5.291 1.00 0.00 O ATOM 200 CB THR A 25 0.837 -0.820 6.500 1.00 0.00 C ATOM 201 OG1 THR A 25 -0.110 -1.438 7.367 1.00 0.00 O ATOM 202 CG2 THR A 25 0.002 0.158 5.673 1.00 0.00 C ATOM 0 H THR A 25 2.064 -0.834 4.041 1.00 0.00 H new ATOM 0 HA THR A 25 1.798 -2.721 6.342 1.00 0.00 H new ATOM 0 HB THR A 25 1.665 -0.286 6.967 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.514 -0.759 7.947 1.00 0.00 H new ATOM 0 HG21 THR A 25 -0.363 0.959 6.316 1.00 0.00 H new ATOM 0 HG22 THR A 25 0.618 0.582 4.880 1.00 0.00 H new ATOM 0 HG23 THR A 25 -0.845 -0.368 5.233 1.00 0.00 H new ATOM 210 N CYS A 26 0.017 -2.150 3.685 1.00 0.00 N ATOM 211 CA CYS A 26 -0.985 -2.731 2.810 1.00 0.00 C ATOM 212 C CYS A 26 -0.371 -3.950 2.117 1.00 0.00 C ATOM 213 O CYS A 26 0.840 -4.003 1.906 1.00 0.00 O ATOM 214 CB CYS A 26 -1.519 -1.712 1.803 1.00 0.00 C ATOM 215 SG CYS A 26 -0.305 -0.446 1.276 1.00 0.00 S ATOM 0 H CYS A 26 0.458 -1.304 3.325 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.846 -3.045 3.400 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.873 -2.245 0.921 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.382 -1.209 2.239 1.00 0.00 H new ATOM 0 HG CYS A 26 0.313 -0.855 0.208 1.00 0.00 H new ATOM 220 N THR A 27 -1.232 -4.898 1.782 1.00 0.00 N ATOM 221 CA THR A 27 -0.789 -6.112 1.118 1.00 0.00 C ATOM 222 C THR A 27 -0.800 -5.923 -0.400 1.00 0.00 C ATOM 223 O THR A 27 -1.309 -4.921 -0.901 1.00 0.00 O ATOM 224 CB THR A 27 -1.679 -7.263 1.593 1.00 0.00 C ATOM 225 OG1 THR A 27 -0.781 -8.140 2.267 1.00 0.00 O ATOM 226 CG2 THR A 27 -2.219 -8.102 0.434 1.00 0.00 C ATOM 0 H THR A 27 -2.236 -4.850 1.958 1.00 0.00 H new ATOM 0 HA THR A 27 0.242 -6.351 1.378 1.00 0.00 H new ATOM 0 HB THR A 27 -2.512 -6.863 2.171 1.00 0.00 H new ATOM 0 HG1 THR A 27 -1.275 -8.914 2.609 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.844 -8.904 0.826 1.00 0.00 H new ATOM 0 HG22 THR A 27 -2.812 -7.470 -0.227 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.386 -8.530 -0.124 1.00 0.00 H new ATOM 234 N ASN A 28 -0.232 -6.901 -1.090 1.00 0.00 N ATOM 235 CA ASN A 28 -0.169 -6.856 -2.541 1.00 0.00 C ATOM 236 C ASN A 28 -0.020 -5.402 -2.995 1.00 0.00 C ATOM 237 O ASN A 28 -0.796 -4.888 -3.796 1.00 0.00 O ATOM 238 CB ASN A 28 -1.447 -7.417 -3.166 1.00 0.00 C ATOM 239 CG ASN A 28 -2.615 -6.443 -2.994 1.00 0.00 C ATOM 240 OD1 ASN A 28 -3.029 -6.118 -1.894 1.00 0.00 O ATOM 241 ND2 ASN A 28 -3.121 -5.998 -4.141 1.00 0.00 N ATOM 0 H ASN A 28 0.189 -7.730 -0.671 1.00 0.00 H new ATOM 0 HA ASN A 28 0.682 -7.457 -2.860 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.283 -7.610 -4.226 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.694 -8.372 -2.702 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.904 -5.344 -4.133 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -2.726 -6.311 -5.028 1.00 0.00 H new ATOM 248 N CYS A 29 1.011 -4.745 -2.455 1.00 0.00 N ATOM 249 CA CYS A 29 1.294 -3.362 -2.782 1.00 0.00 C ATOM 250 C CYS A 29 2.182 -3.300 -4.015 1.00 0.00 C ATOM 251 O CYS A 29 2.714 -4.335 -4.415 1.00 0.00 O ATOM 252 CB CYS A 29 1.972 -2.688 -1.591 1.00 0.00 C ATOM 253 SG CYS A 29 1.957 -0.897 -1.851 1.00 0.00 S ATOM 0 H CYS A 29 1.661 -5.160 -1.787 1.00 0.00 H new ATOM 0 HA CYS A 29 0.365 -2.835 -2.999 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.451 -2.940 -0.667 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.996 -3.046 -1.487 1.00 0.00 H new ATOM 0 HG CYS A 29 3.160 -0.427 -1.705 1.00 0.00 H new ATOM 258 N SER A 30 2.322 -2.115 -4.589 1.00 0.00 N ATOM 259 CA SER A 30 3.148 -1.949 -5.775 1.00 0.00 C ATOM 260 C SER A 30 3.201 -0.473 -6.173 1.00 0.00 C ATOM 261 O SER A 30 3.252 -0.149 -7.358 1.00 0.00 O ATOM 262 CB SER A 30 2.619 -2.793 -6.935 1.00 0.00 C ATOM 263 OG SER A 30 3.529 -2.822 -8.032 1.00 0.00 O ATOM 0 H SER A 30 1.878 -1.259 -4.256 1.00 0.00 H new ATOM 0 HA SER A 30 4.156 -2.292 -5.541 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.435 -3.810 -6.589 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.662 -2.392 -7.268 1.00 0.00 H new ATOM 0 HG SER A 30 3.794 -1.907 -8.261 1.00 0.00 H new ATOM 269 N CYS A 31 3.186 0.382 -5.161 1.00 0.00 N ATOM 270 CA CYS A 31 3.233 1.816 -5.391 1.00 0.00 C ATOM 271 C CYS A 31 4.686 2.212 -5.665 1.00 0.00 C ATOM 272 O CYS A 31 4.969 2.908 -6.638 1.00 0.00 O ATOM 273 CB CYS A 31 2.639 2.597 -4.217 1.00 0.00 C ATOM 274 SG CYS A 31 3.768 2.812 -2.792 1.00 0.00 S ATOM 0 H CYS A 31 3.142 0.109 -4.179 1.00 0.00 H new ATOM 0 HA CYS A 31 2.620 2.068 -6.256 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.332 3.581 -4.571 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.739 2.085 -3.876 1.00 0.00 H new ATOM 0 HG CYS A 31 3.187 2.387 -1.710 1.00 0.00 H new ATOM 279 N LYS A 32 5.566 1.751 -4.789 1.00 0.00 N ATOM 280 CA LYS A 32 6.981 2.048 -4.923 1.00 0.00 C ATOM 281 C LYS A 32 7.719 1.582 -3.667 1.00 0.00 C ATOM 282 O LYS A 32 7.211 1.724 -2.556 1.00 0.00 O ATOM 283 CB LYS A 32 7.190 3.529 -5.244 1.00 0.00 C ATOM 284 CG LYS A 32 8.621 3.964 -4.925 1.00 0.00 C ATOM 285 CD LYS A 32 8.670 4.801 -3.645 1.00 0.00 C ATOM 286 CE LYS A 32 9.999 5.549 -3.528 1.00 0.00 C ATOM 287 NZ LYS A 32 10.273 5.900 -2.116 1.00 0.00 N ATOM 0 H LYS A 32 5.326 1.174 -3.983 1.00 0.00 H new ATOM 0 HA LYS A 32 7.406 1.500 -5.764 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.978 3.709 -6.298 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.487 4.132 -4.670 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.255 3.085 -4.813 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.023 4.542 -5.757 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.846 5.514 -3.641 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.535 4.154 -2.778 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.807 4.930 -3.919 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.969 6.454 -4.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.179 6.407 -2.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.510 6.508 -1.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.323 5.032 -1.546 1.00 0.00 H new ATOM 301 N SER A 33 8.905 1.031 -3.885 1.00 0.00 N ATOM 302 CA SER A 33 9.716 0.542 -2.783 1.00 0.00 C ATOM 303 C SER A 33 9.054 -0.684 -2.151 1.00 0.00 C ATOM 304 O SER A 33 9.406 -1.079 -1.040 1.00 0.00 O ATOM 305 CB SER A 33 9.932 1.632 -1.732 1.00 0.00 C ATOM 306 OG SER A 33 11.302 2.011 -1.630 1.00 0.00 O ATOM 0 H SER A 33 9.323 0.913 -4.808 1.00 0.00 H new ATOM 0 HA SER A 33 10.692 0.257 -3.176 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.332 2.506 -1.987 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.581 1.276 -0.763 1.00 0.00 H new ATOM 0 HG SER A 33 11.398 2.710 -0.950 1.00 0.00 H new ATOM 312 N CYS A 34 8.107 -1.250 -2.883 1.00 0.00 N ATOM 313 CA CYS A 34 7.392 -2.423 -2.406 1.00 0.00 C ATOM 314 C CYS A 34 7.403 -3.475 -3.516 1.00 0.00 C ATOM 315 O CYS A 34 7.841 -4.604 -3.302 1.00 0.00 O ATOM 316 CB CYS A 34 5.971 -2.077 -1.960 1.00 0.00 C ATOM 317 SG CYS A 34 5.776 -0.402 -1.249 1.00 0.00 S ATOM 0 H CYS A 34 7.817 -0.919 -3.803 1.00 0.00 H new ATOM 0 HA CYS A 34 7.891 -2.823 -1.523 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.303 -2.173 -2.816 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.649 -2.810 -1.220 1.00 0.00 H new ATOM 0 HG CYS A 34 6.560 0.428 -1.871 1.00 0.00 H new ATOM 322 N LYS A 35 6.912 -3.068 -4.678 1.00 0.00 N ATOM 323 CA LYS A 35 6.859 -3.963 -5.822 1.00 0.00 C ATOM 324 C LYS A 35 7.386 -3.233 -7.059 1.00 0.00 C ATOM 325 O LYS A 35 6.756 -3.260 -8.115 1.00 0.00 O ATOM 326 CB LYS A 35 5.447 -4.526 -5.995 1.00 0.00 C ATOM 327 CG LYS A 35 5.482 -5.879 -6.709 1.00 0.00 C ATOM 328 CD LYS A 35 4.067 -6.419 -6.931 1.00 0.00 C ATOM 329 CE LYS A 35 3.707 -7.466 -5.874 1.00 0.00 C ATOM 330 NZ LYS A 35 3.369 -8.755 -6.517 1.00 0.00 N ATOM 0 H LYS A 35 6.548 -2.131 -4.852 1.00 0.00 H new ATOM 0 HA LYS A 35 7.505 -4.826 -5.662 1.00 0.00 H new ATOM 0 HB2 LYS A 35 4.974 -4.637 -5.020 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.839 -3.825 -6.566 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.990 -5.775 -7.668 1.00 0.00 H new ATOM 0 HG3 LYS A 35 6.058 -6.591 -6.118 1.00 0.00 H new ATOM 0 HD2 LYS A 35 3.351 -5.598 -6.894 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.994 -6.861 -7.925 1.00 0.00 H new ATOM 0 HE2 LYS A 35 4.544 -7.603 -5.189 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.863 -7.116 -5.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.127 -9.455 -5.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.557 -8.623 -7.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 4.185 -9.094 -7.064 1.00 0.00 H new