USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 168 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 2 LYS NZ :NH3+ -122:sc= -0.109! (180deg=-1.09!) USER MOD Set 1.2: A 14 ASN : amide:sc= -2.82! C(o=-2.9!,f=-23!) USER MOD Single : A 1 CYS N :NH3+ -168:sc= 1.03 (180deg=0.685) USER MOD Single : A 4 THR OG1 : rot -100:sc= 0.137 USER MOD Single : A 6 LYS NZ :NH3+ 157:sc= 0.119 (180deg=-0.449) USER MOD Single : A 7 SER OG : rot 180:sc= 0.158 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 57:sc= 1.11 USER MOD Single : A 17 THR OG1 : rot 91:sc= 0.219 USER MOD Single : A 19 SER OG : rot 180:sc= 0.173 USER MOD Single : A 22 SER OG : rot -54:sc= 0.35 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.849 6.610 -5.528 1.00 0.00 N ATOM 2 CA CYS A 1 -3.920 5.723 -4.769 1.00 0.00 C ATOM 3 C CYS A 1 -3.881 6.130 -3.296 1.00 0.00 C ATOM 4 O CYS A 1 -4.512 7.085 -2.887 1.00 0.00 O ATOM 5 CB CYS A 1 -2.543 5.930 -5.405 1.00 0.00 C ATOM 6 SG CYS A 1 -2.263 7.694 -5.717 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.024 6.205 -6.470 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.749 6.691 -5.014 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.422 7.553 -5.630 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.236 4.681 -4.810 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.767 5.541 -4.746 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.477 5.372 -6.339 1.00 0.00 H new ATOM 13 N LYS A 2 -3.137 5.415 -2.501 1.00 0.00 N ATOM 14 CA LYS A 2 -3.045 5.762 -1.055 1.00 0.00 C ATOM 15 C LYS A 2 -1.970 6.830 -0.845 1.00 0.00 C ATOM 16 O LYS A 2 -2.260 7.975 -0.561 1.00 0.00 O ATOM 17 CB LYS A 2 -2.649 4.457 -0.367 1.00 0.00 C ATOM 18 CG LYS A 2 -3.883 3.571 -0.200 1.00 0.00 C ATOM 19 CD LYS A 2 -3.443 2.120 -0.020 1.00 0.00 C ATOM 20 CE LYS A 2 -3.229 1.480 -1.392 1.00 0.00 C ATOM 21 NZ LYS A 2 -3.878 0.143 -1.298 1.00 0.00 N ATOM 0 H LYS A 2 -2.588 4.605 -2.789 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.977 6.165 -0.659 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -1.893 3.938 -0.957 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.205 4.667 0.606 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.464 3.896 0.663 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.530 3.661 -1.072 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -2.522 2.077 0.561 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.198 1.566 0.538 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -3.677 2.082 -2.183 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.168 1.388 -1.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -3.177 -0.598 -1.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -4.256 0.007 -0.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -4.654 0.085 -1.987 1.00 0.00 H new ATOM 35 N GLY A 3 -0.731 6.457 -0.985 1.00 0.00 N ATOM 36 CA GLY A 3 0.376 7.437 -0.798 1.00 0.00 C ATOM 37 C GLY A 3 1.356 6.892 0.241 1.00 0.00 C ATOM 38 O GLY A 3 0.968 6.512 1.326 1.00 0.00 O ATOM 0 H GLY A 3 -0.434 5.510 -1.222 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.889 7.610 -1.744 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.023 8.397 -0.471 1.00 0.00 H new ATOM 42 N THR A 4 2.621 6.847 -0.077 1.00 0.00 N ATOM 43 CA THR A 4 3.608 6.324 0.900 1.00 0.00 C ATOM 44 C THR A 4 3.343 6.921 2.278 1.00 0.00 C ATOM 45 O THR A 4 3.454 8.112 2.490 1.00 0.00 O ATOM 46 CB THR A 4 4.965 6.745 0.352 1.00 0.00 C ATOM 47 OG1 THR A 4 4.791 7.771 -0.617 1.00 0.00 O ATOM 48 CG2 THR A 4 5.627 5.528 -0.294 1.00 0.00 C ATOM 0 H THR A 4 3.010 7.150 -0.970 1.00 0.00 H new ATOM 0 HA THR A 4 3.553 5.242 1.021 1.00 0.00 H new ATOM 0 HB THR A 4 5.593 7.125 1.158 1.00 0.00 H new ATOM 0 HG1 THR A 4 4.843 7.384 -1.516 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.601 5.812 -0.692 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.755 4.744 0.453 1.00 0.00 H new ATOM 0 HG23 THR A 4 4.998 5.159 -1.104 1.00 0.00 H new ATOM 56 N GLY A 5 2.965 6.093 3.208 1.00 0.00 N ATOM 57 CA GLY A 5 2.654 6.585 4.575 1.00 0.00 C ATOM 58 C GLY A 5 1.210 6.213 4.895 1.00 0.00 C ATOM 59 O GLY A 5 0.799 6.185 6.037 1.00 0.00 O ATOM 0 H GLY A 5 2.857 5.087 3.078 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.332 6.140 5.303 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.790 7.665 4.631 1.00 0.00 H new ATOM 63 N LYS A 6 0.442 5.902 3.884 1.00 0.00 N ATOM 64 CA LYS A 6 -0.972 5.503 4.117 1.00 0.00 C ATOM 65 C LYS A 6 -1.003 4.041 4.536 1.00 0.00 C ATOM 66 O LYS A 6 -0.147 3.272 4.157 1.00 0.00 O ATOM 67 CB LYS A 6 -1.675 5.688 2.773 1.00 0.00 C ATOM 68 CG LYS A 6 -2.018 7.164 2.581 1.00 0.00 C ATOM 69 CD LYS A 6 -3.490 7.302 2.188 1.00 0.00 C ATOM 70 CE LYS A 6 -3.746 8.717 1.662 1.00 0.00 C ATOM 71 NZ LYS A 6 -4.835 8.562 0.656 1.00 0.00 N ATOM 0 H LYS A 6 0.736 5.908 2.907 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.455 6.090 4.898 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.032 5.344 1.963 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.582 5.085 2.738 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.824 7.716 3.501 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.383 7.598 1.809 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.744 6.567 1.424 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.128 7.101 3.049 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.044 9.389 2.466 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.848 9.139 1.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.330 9.469 0.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.427 8.269 -0.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.508 7.840 0.982 1.00 0.00 H new ATOM 85 N SER A 7 -1.971 3.654 5.316 1.00 0.00 N ATOM 86 CA SER A 7 -2.040 2.232 5.766 1.00 0.00 C ATOM 87 C SER A 7 -2.842 1.389 4.771 1.00 0.00 C ATOM 88 O SER A 7 -3.920 1.761 4.351 1.00 0.00 O ATOM 89 CB SER A 7 -2.746 2.281 7.120 1.00 0.00 C ATOM 90 OG SER A 7 -3.476 3.497 7.226 1.00 0.00 O ATOM 0 H SER A 7 -2.717 4.257 5.662 1.00 0.00 H new ATOM 0 HA SER A 7 -1.052 1.776 5.834 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.419 1.430 7.223 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.016 2.210 7.926 1.00 0.00 H new ATOM 0 HG SER A 7 -3.932 3.531 8.093 1.00 0.00 H new ATOM 96 N CYS A 8 -2.321 0.252 4.391 1.00 0.00 N ATOM 97 CA CYS A 8 -3.054 -0.622 3.420 1.00 0.00 C ATOM 98 C CYS A 8 -2.827 -2.094 3.773 1.00 0.00 C ATOM 99 O CYS A 8 -2.099 -2.416 4.692 1.00 0.00 O ATOM 100 CB CYS A 8 -2.438 -0.298 2.059 1.00 0.00 C ATOM 101 SG CYS A 8 -0.645 -0.358 2.206 1.00 0.00 S ATOM 0 H CYS A 8 -1.422 -0.111 4.708 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.130 -0.450 3.432 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.780 -1.013 1.310 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.757 0.690 1.726 1.00 0.00 H new ATOM 106 N SER A 9 -3.438 -2.991 3.050 1.00 0.00 N ATOM 107 CA SER A 9 -3.250 -4.440 3.345 1.00 0.00 C ATOM 108 C SER A 9 -2.691 -5.158 2.115 1.00 0.00 C ATOM 109 O SER A 9 -2.278 -4.538 1.157 1.00 0.00 O ATOM 110 CB SER A 9 -4.644 -4.962 3.683 1.00 0.00 C ATOM 111 OG SER A 9 -4.748 -5.148 5.090 1.00 0.00 O ATOM 0 H SER A 9 -4.059 -2.784 2.268 1.00 0.00 H new ATOM 0 HA SER A 9 -2.546 -4.608 4.160 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.402 -4.257 3.341 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.828 -5.904 3.166 1.00 0.00 H new ATOM 0 HG SER A 9 -5.643 -5.482 5.311 1.00 0.00 H new ATOM 117 N ARG A 10 -2.693 -6.460 2.126 1.00 0.00 N ATOM 118 CA ARG A 10 -2.172 -7.213 0.950 1.00 0.00 C ATOM 119 C ARG A 10 -3.321 -7.519 0.004 1.00 0.00 C ATOM 120 O ARG A 10 -3.358 -8.536 -0.660 1.00 0.00 O ATOM 121 CB ARG A 10 -1.568 -8.497 1.519 1.00 0.00 C ATOM 122 CG ARG A 10 -2.686 -9.401 2.042 1.00 0.00 C ATOM 123 CD ARG A 10 -2.259 -10.021 3.375 1.00 0.00 C ATOM 124 NE ARG A 10 -3.199 -9.453 4.381 1.00 0.00 N ATOM 125 CZ ARG A 10 -3.497 -10.137 5.452 1.00 0.00 C ATOM 126 NH1 ARG A 10 -2.583 -10.364 6.356 1.00 0.00 N ATOM 127 NH2 ARG A 10 -4.709 -10.593 5.620 1.00 0.00 N ATOM 0 H ARG A 10 -3.032 -7.036 2.896 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.427 -6.651 0.386 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.998 -9.015 0.748 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.873 -8.258 2.324 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.602 -8.825 2.173 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.903 -10.185 1.317 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.324 -11.109 3.344 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.226 -9.770 3.614 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.609 -8.531 4.233 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.637 -10.007 6.225 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.815 -10.898 7.193 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.423 -10.415 4.914 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.941 -11.127 6.457 1.00 0.00 H new ATOM 141 N ILE A 11 -4.256 -6.627 -0.051 1.00 0.00 N ATOM 142 CA ILE A 11 -5.435 -6.816 -0.944 1.00 0.00 C ATOM 143 C ILE A 11 -5.615 -5.599 -1.846 1.00 0.00 C ATOM 144 O ILE A 11 -5.802 -5.715 -3.042 1.00 0.00 O ATOM 145 CB ILE A 11 -6.631 -6.945 -0.006 1.00 0.00 C ATOM 146 CG1 ILE A 11 -6.491 -8.222 0.823 1.00 0.00 C ATOM 147 CG2 ILE A 11 -7.914 -7.008 -0.835 1.00 0.00 C ATOM 148 CD1 ILE A 11 -6.910 -7.946 2.268 1.00 0.00 C ATOM 0 H ILE A 11 -4.261 -5.761 0.489 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.320 -7.687 -1.589 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.671 -6.085 0.662 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.111 -9.012 0.399 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.460 -8.575 0.794 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.773 -7.100 -0.170 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.010 -6.098 -1.427 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.876 -7.871 -1.500 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.809 -8.858 2.857 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -6.272 -7.169 2.690 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -7.948 -7.614 2.289 1.00 0.00 H new ATOM 160 N ALA A 12 -5.570 -4.433 -1.275 1.00 0.00 N ATOM 161 CA ALA A 12 -5.748 -3.194 -2.086 1.00 0.00 C ATOM 162 C ALA A 12 -4.449 -2.845 -2.817 1.00 0.00 C ATOM 163 O ALA A 12 -3.647 -2.066 -2.342 1.00 0.00 O ATOM 164 CB ALA A 12 -6.104 -2.106 -1.074 1.00 0.00 C ATOM 0 H ALA A 12 -5.417 -4.280 -0.278 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.518 -3.309 -2.849 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.251 -1.160 -1.594 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.021 -2.380 -0.552 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.294 -2.001 -0.352 1.00 0.00 H new ATOM 170 N TYR A 13 -4.238 -3.421 -3.968 1.00 0.00 N ATOM 171 CA TYR A 13 -2.996 -3.133 -4.732 1.00 0.00 C ATOM 172 C TYR A 13 -3.118 -1.798 -5.468 1.00 0.00 C ATOM 173 O TYR A 13 -2.838 -1.700 -6.646 1.00 0.00 O ATOM 174 CB TYR A 13 -2.863 -4.283 -5.730 1.00 0.00 C ATOM 175 CG TYR A 13 -2.793 -5.595 -4.986 1.00 0.00 C ATOM 176 CD1 TYR A 13 -2.007 -5.706 -3.833 1.00 0.00 C ATOM 177 CD2 TYR A 13 -3.512 -6.702 -5.452 1.00 0.00 C ATOM 178 CE1 TYR A 13 -1.943 -6.923 -3.146 1.00 0.00 C ATOM 179 CE2 TYR A 13 -3.448 -7.918 -4.764 1.00 0.00 C ATOM 180 CZ TYR A 13 -2.663 -8.029 -3.611 1.00 0.00 C ATOM 181 OH TYR A 13 -2.598 -9.229 -2.932 1.00 0.00 O ATOM 0 H TYR A 13 -4.876 -4.081 -4.412 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.126 -3.056 -4.080 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.713 -4.285 -6.412 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.967 -4.149 -6.337 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.450 -4.853 -3.474 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.116 -6.617 -6.343 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.337 -7.009 -2.256 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.004 -8.771 -5.123 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.877 -9.094 -2.002 1.00 0.00 H new ATOM 191 N ASN A 14 -3.527 -0.767 -4.784 1.00 0.00 N ATOM 192 CA ASN A 14 -3.653 0.558 -5.450 1.00 0.00 C ATOM 193 C ASN A 14 -2.742 1.576 -4.768 1.00 0.00 C ATOM 194 O ASN A 14 -3.125 2.698 -4.506 1.00 0.00 O ATOM 195 CB ASN A 14 -5.123 0.950 -5.295 1.00 0.00 C ATOM 196 CG ASN A 14 -5.455 1.127 -3.812 1.00 0.00 C ATOM 197 OD1 ASN A 14 -5.540 0.163 -3.077 1.00 0.00 O ATOM 198 ND2 ASN A 14 -5.648 2.327 -3.338 1.00 0.00 N ATOM 0 H ASN A 14 -3.779 -0.784 -3.796 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.358 0.523 -6.499 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.322 1.876 -5.835 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.762 0.183 -5.732 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -5.870 2.456 -2.351 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -5.577 3.136 -3.955 1.00 0.00 H new ATOM 205 N CYS A 15 -1.529 1.189 -4.488 1.00 0.00 N ATOM 206 CA CYS A 15 -0.578 2.134 -3.829 1.00 0.00 C ATOM 207 C CYS A 15 0.044 3.057 -4.877 1.00 0.00 C ATOM 208 O CYS A 15 0.542 2.614 -5.892 1.00 0.00 O ATOM 209 CB CYS A 15 0.496 1.253 -3.189 1.00 0.00 C ATOM 210 SG CYS A 15 1.618 2.282 -2.209 1.00 0.00 S ATOM 0 H CYS A 15 -1.153 0.262 -4.686 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.071 2.765 -3.090 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.031 0.498 -2.555 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.053 0.722 -3.961 1.00 0.00 H new ATOM 215 N CYS A 16 0.008 4.339 -4.647 1.00 0.00 N ATOM 216 CA CYS A 16 0.586 5.289 -5.635 1.00 0.00 C ATOM 217 C CYS A 16 2.046 4.935 -5.932 1.00 0.00 C ATOM 218 O CYS A 16 2.606 5.358 -6.923 1.00 0.00 O ATOM 219 CB CYS A 16 0.484 6.660 -4.970 1.00 0.00 C ATOM 220 SG CYS A 16 -0.287 7.827 -6.118 1.00 0.00 S ATOM 0 H CYS A 16 -0.397 4.770 -3.816 1.00 0.00 H new ATOM 0 HA CYS A 16 0.061 5.260 -6.590 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.104 6.590 -4.055 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.475 7.013 -4.685 1.00 0.00 H new ATOM 225 N THR A 17 2.667 4.159 -5.086 1.00 0.00 N ATOM 226 CA THR A 17 4.089 3.779 -5.333 1.00 0.00 C ATOM 227 C THR A 17 4.154 2.424 -6.040 1.00 0.00 C ATOM 228 O THR A 17 5.192 2.002 -6.512 1.00 0.00 O ATOM 229 CB THR A 17 4.726 3.697 -3.943 1.00 0.00 C ATOM 230 OG1 THR A 17 3.943 4.444 -3.021 1.00 0.00 O ATOM 231 CG2 THR A 17 6.143 4.268 -3.994 1.00 0.00 C ATOM 0 H THR A 17 2.254 3.772 -4.237 1.00 0.00 H new ATOM 0 HA THR A 17 4.606 4.495 -5.972 1.00 0.00 H new ATOM 0 HB THR A 17 4.769 2.656 -3.623 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.267 3.860 -2.618 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.595 4.209 -3.004 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.742 3.694 -4.701 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.104 5.309 -4.314 1.00 0.00 H new ATOM 239 N GLY A 18 3.048 1.745 -6.111 1.00 0.00 N ATOM 240 CA GLY A 18 3.017 0.413 -6.781 1.00 0.00 C ATOM 241 C GLY A 18 2.474 -0.624 -5.799 1.00 0.00 C ATOM 242 O GLY A 18 1.303 -0.635 -5.479 1.00 0.00 O ATOM 0 H GLY A 18 2.154 2.056 -5.731 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.389 0.454 -7.671 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.018 0.133 -7.109 1.00 0.00 H new ATOM 246 N SER A 19 3.317 -1.485 -5.302 1.00 0.00 N ATOM 247 CA SER A 19 2.844 -2.502 -4.323 1.00 0.00 C ATOM 248 C SER A 19 2.859 -1.887 -2.924 1.00 0.00 C ATOM 249 O SER A 19 3.841 -1.302 -2.509 1.00 0.00 O ATOM 250 CB SER A 19 3.846 -3.652 -4.420 1.00 0.00 C ATOM 251 OG SER A 19 5.051 -3.176 -5.004 1.00 0.00 O ATOM 0 H SER A 19 4.310 -1.529 -5.531 1.00 0.00 H new ATOM 0 HA SER A 19 1.829 -2.846 -4.524 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.045 -4.061 -3.429 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.432 -4.461 -5.021 1.00 0.00 H new ATOM 0 HG SER A 19 5.697 -3.911 -5.066 1.00 0.00 H new ATOM 257 N CYS A 20 1.785 -1.991 -2.194 1.00 0.00 N ATOM 258 CA CYS A 20 1.757 -1.392 -0.846 1.00 0.00 C ATOM 259 C CYS A 20 2.487 -2.283 0.160 1.00 0.00 C ATOM 260 O CYS A 20 2.397 -3.493 0.115 1.00 0.00 O ATOM 261 CB CYS A 20 0.285 -1.293 -0.493 1.00 0.00 C ATOM 262 SG CYS A 20 -0.005 0.248 0.398 1.00 0.00 S ATOM 0 H CYS A 20 0.929 -2.466 -2.479 1.00 0.00 H new ATOM 0 HA CYS A 20 2.255 -0.423 -0.822 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.322 -1.324 -1.398 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.013 -2.144 0.120 1.00 0.00 H new ATOM 267 N ARG A 21 3.205 -1.690 1.077 1.00 0.00 N ATOM 268 CA ARG A 21 3.931 -2.500 2.093 1.00 0.00 C ATOM 269 C ARG A 21 2.924 -3.267 2.947 1.00 0.00 C ATOM 270 O ARG A 21 1.751 -2.951 2.966 1.00 0.00 O ATOM 271 CB ARG A 21 4.690 -1.480 2.943 1.00 0.00 C ATOM 272 CG ARG A 21 6.014 -2.087 3.410 1.00 0.00 C ATOM 273 CD ARG A 21 6.576 -1.256 4.565 1.00 0.00 C ATOM 274 NE ARG A 21 7.955 -0.888 4.139 1.00 0.00 N ATOM 275 CZ ARG A 21 8.951 -1.023 4.971 1.00 0.00 C ATOM 276 NH1 ARG A 21 9.481 -2.199 5.168 1.00 0.00 N ATOM 277 NH2 ARG A 21 9.417 0.015 5.607 1.00 0.00 N ATOM 0 H ARG A 21 3.319 -0.680 1.165 1.00 0.00 H new ATOM 0 HA ARG A 21 4.603 -3.232 1.646 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.877 -0.576 2.364 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.088 -1.189 3.804 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.861 -3.118 3.730 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.726 -2.112 2.585 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.969 -0.369 4.745 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.589 -1.828 5.493 1.00 0.00 H new ATOM 0 HE ARG A 21 8.121 -0.531 3.198 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.117 -3.012 4.672 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.260 -2.305 5.818 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.003 0.935 5.455 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.196 -0.092 6.257 1.00 0.00 H new ATOM 291 N SER A 22 3.364 -4.270 3.656 1.00 0.00 N ATOM 292 CA SER A 22 2.431 -5.054 4.506 1.00 0.00 C ATOM 293 C SER A 22 1.900 -4.187 5.650 1.00 0.00 C ATOM 294 O SER A 22 2.018 -4.531 6.809 1.00 0.00 O ATOM 295 CB SER A 22 3.271 -6.210 5.053 1.00 0.00 C ATOM 296 OG SER A 22 2.439 -7.078 5.811 1.00 0.00 O ATOM 0 H SER A 22 4.335 -4.580 3.682 1.00 0.00 H new ATOM 0 HA SER A 22 1.563 -5.408 3.949 1.00 0.00 H new ATOM 0 HB2 SER A 22 3.735 -6.757 4.233 1.00 0.00 H new ATOM 0 HB3 SER A 22 4.078 -5.825 5.676 1.00 0.00 H new ATOM 0 HG SER A 22 1.968 -6.562 6.498 1.00 0.00 H new ATOM 302 N GLY A 23 1.316 -3.064 5.333 1.00 0.00 N ATOM 303 CA GLY A 23 0.779 -2.178 6.401 1.00 0.00 C ATOM 304 C GLY A 23 0.759 -0.725 5.914 1.00 0.00 C ATOM 305 O GLY A 23 0.100 0.116 6.492 1.00 0.00 O ATOM 0 H GLY A 23 1.188 -2.723 4.380 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.228 -2.493 6.674 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.393 -2.262 7.298 1.00 0.00 H new ATOM 309 N LYS A 24 1.466 -0.412 4.857 1.00 0.00 N ATOM 310 CA LYS A 24 1.458 0.996 4.369 1.00 0.00 C ATOM 311 C LYS A 24 1.859 1.074 2.898 1.00 0.00 C ATOM 312 O LYS A 24 2.022 0.078 2.226 1.00 0.00 O ATOM 313 CB LYS A 24 2.489 1.726 5.220 1.00 0.00 C ATOM 314 CG LYS A 24 1.806 2.843 6.015 1.00 0.00 C ATOM 315 CD LYS A 24 2.740 3.316 7.132 1.00 0.00 C ATOM 316 CE LYS A 24 2.184 2.871 8.487 1.00 0.00 C ATOM 317 NZ LYS A 24 3.333 2.217 9.175 1.00 0.00 N ATOM 0 H LYS A 24 2.040 -1.062 4.319 1.00 0.00 H new ATOM 0 HA LYS A 24 0.463 1.433 4.450 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.974 1.026 5.901 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.269 2.144 4.584 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.559 3.675 5.356 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.868 2.482 6.438 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.738 2.904 6.984 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.835 4.401 7.105 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.812 3.720 9.060 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.351 2.179 8.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.032 1.884 10.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.662 1.408 8.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.108 2.902 9.283 1.00 0.00 H new ATOM 331 N CYS A 25 2.022 2.267 2.402 1.00 0.00 N ATOM 332 CA CYS A 25 2.408 2.443 0.972 1.00 0.00 C ATOM 333 C CYS A 25 3.905 2.727 0.852 1.00 0.00 C ATOM 334 O CYS A 25 4.516 3.018 1.868 1.00 0.00 O ATOM 335 CB CYS A 25 1.588 3.636 0.496 1.00 0.00 C ATOM 336 SG CYS A 25 0.436 3.111 -0.797 1.00 0.00 S ATOM 337 OXT CYS A 25 4.418 2.649 -0.253 1.00 0.00 O ATOM 0 H CYS A 25 1.904 3.134 2.927 1.00 0.00 H new ATOM 0 HA CYS A 25 2.216 1.551 0.376 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.038 4.068 1.332 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.249 4.414 0.113 1.00 0.00 H new