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 Single : A 1 CYS N :NH3+ -171:sc= 1.06 (180deg=0.61) USER MOD Single : A 2 LYS NZ :NH3+ -153:sc= -0.772 (180deg=-1.65) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0973 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0332 USER MOD Single : A 9 SER OG : rot 180:sc= 0.182! USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -4.91! C(o=-4.9!,f=-4.8!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0.0508 USER MOD Single : A 22 SER OG : rot 180:sc= 0.0924 USER MOD Single : A 24 LYS NZ :NH3+ 156:sc=-0.00105 (180deg=-0.228) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.721 6.959 -5.825 1.00 0.00 N ATOM 2 CA CYS A 1 -4.099 5.873 -5.014 1.00 0.00 C ATOM 3 C CYS A 1 -3.876 6.346 -3.577 1.00 0.00 C ATOM 4 O CYS A 1 -4.263 7.434 -3.203 1.00 0.00 O ATOM 5 CB CYS A 1 -2.759 5.587 -5.689 1.00 0.00 C ATOM 6 SG CYS A 1 -1.906 7.150 -6.020 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.007 6.581 -6.751 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.557 7.327 -5.329 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.033 7.727 -5.962 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.731 4.986 -4.966 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.145 4.953 -5.049 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.917 5.042 -6.620 1.00 0.00 H new ATOM 13 N LYS A 2 -3.249 5.536 -2.773 1.00 0.00 N ATOM 14 CA LYS A 2 -2.993 5.936 -1.362 1.00 0.00 C ATOM 15 C LYS A 2 -1.770 6.851 -1.290 1.00 0.00 C ATOM 16 O LYS A 2 -1.883 8.060 -1.285 1.00 0.00 O ATOM 17 CB LYS A 2 -2.719 4.626 -0.625 1.00 0.00 C ATOM 18 CG LYS A 2 -4.037 3.899 -0.361 1.00 0.00 C ATOM 19 CD LYS A 2 -3.744 2.489 0.156 1.00 0.00 C ATOM 20 CE LYS A 2 -4.322 1.458 -0.815 1.00 0.00 C ATOM 21 NZ LYS A 2 -5.790 1.707 -0.812 1.00 0.00 N ATOM 0 H LYS A 2 -2.902 4.612 -3.032 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.830 6.483 -0.928 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.057 3.995 -1.218 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.208 4.827 0.317 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.629 4.450 0.369 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.627 3.848 -1.276 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -2.669 2.344 0.259 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.180 2.356 1.146 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -3.903 1.579 -1.814 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -4.093 0.442 -0.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.292 0.828 -1.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.086 2.029 0.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.020 2.438 -1.515 1.00 0.00 H new ATOM 35 N GLY A 3 -0.602 6.276 -1.232 1.00 0.00 N ATOM 36 CA GLY A 3 0.636 7.098 -1.157 1.00 0.00 C ATOM 37 C GLY A 3 1.499 6.592 -0.003 1.00 0.00 C ATOM 38 O GLY A 3 1.004 6.290 1.065 1.00 0.00 O ATOM 0 H GLY A 3 -0.451 5.267 -1.233 1.00 0.00 H new ATOM 0 HA2 GLY A 3 1.187 7.035 -2.095 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.383 8.147 -1.006 1.00 0.00 H new ATOM 42 N THR A 4 2.784 6.491 -0.204 1.00 0.00 N ATOM 43 CA THR A 4 3.662 5.999 0.883 1.00 0.00 C ATOM 44 C THR A 4 3.278 6.663 2.202 1.00 0.00 C ATOM 45 O THR A 4 3.262 7.872 2.327 1.00 0.00 O ATOM 46 CB THR A 4 5.069 6.389 0.445 1.00 0.00 C ATOM 47 OG1 THR A 4 4.996 7.476 -0.466 1.00 0.00 O ATOM 48 CG2 THR A 4 5.727 5.188 -0.236 1.00 0.00 C ATOM 0 H THR A 4 3.259 6.729 -1.075 1.00 0.00 H new ATOM 0 HA THR A 4 3.579 4.925 1.047 1.00 0.00 H new ATOM 0 HB THR A 4 5.659 6.688 1.312 1.00 0.00 H new ATOM 0 HG1 THR A 4 5.900 7.729 -0.747 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.735 5.457 -0.553 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.777 4.355 0.465 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.139 4.895 -1.106 1.00 0.00 H new ATOM 56 N GLY A 5 2.938 5.874 3.180 1.00 0.00 N ATOM 57 CA GLY A 5 2.519 6.436 4.492 1.00 0.00 C ATOM 58 C GLY A 5 1.071 6.028 4.738 1.00 0.00 C ATOM 59 O GLY A 5 0.616 5.943 5.862 1.00 0.00 O ATOM 0 H GLY A 5 2.932 4.855 3.126 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.161 6.062 5.289 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.614 7.522 4.489 1.00 0.00 H new ATOM 63 N LYS A 6 0.349 5.750 3.686 1.00 0.00 N ATOM 64 CA LYS A 6 -1.067 5.319 3.844 1.00 0.00 C ATOM 65 C LYS A 6 -1.089 3.841 4.226 1.00 0.00 C ATOM 66 O LYS A 6 -0.198 3.095 3.869 1.00 0.00 O ATOM 67 CB LYS A 6 -1.708 5.532 2.474 1.00 0.00 C ATOM 68 CG LYS A 6 -2.672 6.719 2.536 1.00 0.00 C ATOM 69 CD LYS A 6 -3.941 6.312 3.290 1.00 0.00 C ATOM 70 CE LYS A 6 -4.849 7.532 3.466 1.00 0.00 C ATOM 71 NZ LYS A 6 -6.200 6.972 3.741 1.00 0.00 N ATOM 0 H LYS A 6 0.681 5.803 2.723 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.599 5.873 4.618 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.937 5.716 1.725 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.242 4.633 2.168 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.195 7.562 3.036 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.925 7.048 1.528 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.467 5.531 2.741 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.680 5.897 4.264 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.508 8.162 4.288 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.854 8.152 2.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.878 7.750 3.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.501 6.383 2.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.166 6.392 4.603 1.00 0.00 H new ATOM 85 N SER A 7 -2.080 3.414 4.959 1.00 0.00 N ATOM 86 CA SER A 7 -2.133 1.982 5.377 1.00 0.00 C ATOM 87 C SER A 7 -2.902 1.131 4.363 1.00 0.00 C ATOM 88 O SER A 7 -4.022 1.434 4.003 1.00 0.00 O ATOM 89 CB SER A 7 -2.862 1.992 6.719 1.00 0.00 C ATOM 90 OG SER A 7 -2.775 3.290 7.292 1.00 0.00 O ATOM 0 H SER A 7 -2.854 3.992 5.287 1.00 0.00 H new ATOM 0 HA SER A 7 -1.135 1.549 5.444 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.906 1.713 6.580 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.421 1.255 7.391 1.00 0.00 H new ATOM 0 HG SER A 7 -3.244 3.300 8.153 1.00 0.00 H new ATOM 96 N CYS A 8 -2.313 0.050 3.918 1.00 0.00 N ATOM 97 CA CYS A 8 -3.018 -0.840 2.948 1.00 0.00 C ATOM 98 C CYS A 8 -2.610 -2.297 3.186 1.00 0.00 C ATOM 99 O CYS A 8 -1.669 -2.580 3.901 1.00 0.00 O ATOM 100 CB CYS A 8 -2.590 -0.377 1.552 1.00 0.00 C ATOM 101 SG CYS A 8 -0.799 -0.126 1.504 1.00 0.00 S ATOM 0 H CYS A 8 -1.376 -0.254 4.184 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.101 -0.784 3.061 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.881 -1.119 0.809 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.102 0.550 1.295 1.00 0.00 H new ATOM 106 N SER A 9 -3.317 -3.221 2.601 1.00 0.00 N ATOM 107 CA SER A 9 -2.978 -4.662 2.801 1.00 0.00 C ATOM 108 C SER A 9 -2.604 -5.312 1.470 1.00 0.00 C ATOM 109 O SER A 9 -2.332 -4.645 0.494 1.00 0.00 O ATOM 110 CB SER A 9 -4.252 -5.289 3.364 1.00 0.00 C ATOM 111 OG SER A 9 -4.119 -6.705 3.361 1.00 0.00 O ATOM 0 H SER A 9 -4.116 -3.044 1.992 1.00 0.00 H new ATOM 0 HA SER A 9 -2.125 -4.797 3.466 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.430 -4.931 4.378 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.113 -4.992 2.765 1.00 0.00 H new ATOM 0 HG SER A 9 -4.934 -7.111 3.723 1.00 0.00 H new ATOM 117 N ARG A 10 -2.604 -6.614 1.419 1.00 0.00 N ATOM 118 CA ARG A 10 -2.256 -7.308 0.145 1.00 0.00 C ATOM 119 C ARG A 10 -3.516 -7.540 -0.675 1.00 0.00 C ATOM 120 O ARG A 10 -3.629 -8.479 -1.435 1.00 0.00 O ATOM 121 CB ARG A 10 -1.606 -8.632 0.554 1.00 0.00 C ATOM 122 CG ARG A 10 -2.671 -9.590 1.096 1.00 0.00 C ATOM 123 CD ARG A 10 -2.083 -11.002 1.180 1.00 0.00 C ATOM 124 NE ARG A 10 -3.239 -11.886 1.493 1.00 0.00 N ATOM 125 CZ ARG A 10 -3.405 -12.332 2.708 1.00 0.00 C ATOM 126 NH1 ARG A 10 -3.871 -11.540 3.634 1.00 0.00 N ATOM 127 NH2 ARG A 10 -3.105 -13.569 2.996 1.00 0.00 N ATOM 0 H ARG A 10 -2.829 -7.228 2.202 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.578 -6.720 -0.474 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.103 -9.080 -0.303 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.844 -8.454 1.313 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.004 -9.263 2.081 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.546 -9.586 0.446 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.611 -11.289 0.240 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.318 -11.065 1.954 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.900 -12.142 0.760 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.105 -10.573 3.408 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.001 -11.887 4.584 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.741 -14.187 2.271 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.235 -13.917 3.946 1.00 0.00 H new ATOM 141 N ILE A 11 -4.450 -6.661 -0.525 1.00 0.00 N ATOM 142 CA ILE A 11 -5.725 -6.762 -1.290 1.00 0.00 C ATOM 143 C ILE A 11 -5.996 -5.429 -1.977 1.00 0.00 C ATOM 144 O ILE A 11 -6.144 -5.351 -3.180 1.00 0.00 O ATOM 145 CB ILE A 11 -6.803 -7.059 -0.250 1.00 0.00 C ATOM 146 CG1 ILE A 11 -6.631 -8.488 0.272 1.00 0.00 C ATOM 147 CG2 ILE A 11 -8.183 -6.915 -0.895 1.00 0.00 C ATOM 148 CD1 ILE A 11 -6.798 -9.477 -0.882 1.00 0.00 C ATOM 0 H ILE A 11 -4.391 -5.860 0.104 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.696 -7.535 -2.058 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.712 -6.357 0.579 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.647 -8.605 0.725 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.366 -8.693 1.050 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.955 -7.127 -0.155 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.306 -5.898 -1.267 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.273 -7.618 -1.723 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.675 -10.494 -0.510 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.792 -9.366 -1.315 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.046 -9.277 -1.645 1.00 0.00 H new ATOM 160 N ALA A 12 -6.036 -4.376 -1.215 1.00 0.00 N ATOM 161 CA ALA A 12 -6.267 -3.033 -1.810 1.00 0.00 C ATOM 162 C ALA A 12 -4.952 -2.524 -2.397 1.00 0.00 C ATOM 163 O ALA A 12 -4.288 -1.682 -1.828 1.00 0.00 O ATOM 164 CB ALA A 12 -6.717 -2.151 -0.645 1.00 0.00 C ATOM 0 H ALA A 12 -5.918 -4.387 -0.202 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.009 -3.040 -2.609 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.907 -1.140 -1.006 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.630 -2.559 -0.211 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.935 -2.124 0.114 1.00 0.00 H new ATOM 170 N TYR A 13 -4.562 -3.050 -3.523 1.00 0.00 N ATOM 171 CA TYR A 13 -3.277 -2.621 -4.138 1.00 0.00 C ATOM 172 C TYR A 13 -3.432 -1.274 -4.848 1.00 0.00 C ATOM 173 O TYR A 13 -3.007 -1.100 -5.972 1.00 0.00 O ATOM 174 CB TYR A 13 -2.896 -3.717 -5.145 1.00 0.00 C ATOM 175 CG TYR A 13 -4.117 -4.194 -5.900 1.00 0.00 C ATOM 176 CD1 TYR A 13 -4.794 -3.325 -6.765 1.00 0.00 C ATOM 177 CD2 TYR A 13 -4.571 -5.509 -5.732 1.00 0.00 C ATOM 178 CE1 TYR A 13 -5.924 -3.771 -7.462 1.00 0.00 C ATOM 179 CE2 TYR A 13 -5.700 -5.954 -6.431 1.00 0.00 C ATOM 180 CZ TYR A 13 -6.376 -5.085 -7.295 1.00 0.00 C ATOM 181 OH TYR A 13 -7.490 -5.525 -7.983 1.00 0.00 O ATOM 0 H TYR A 13 -5.078 -3.759 -4.044 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.506 -2.490 -3.379 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.155 -3.333 -5.846 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.435 -4.555 -4.622 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.445 -2.311 -6.894 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.050 -6.179 -5.064 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.447 -3.101 -8.128 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.049 -6.968 -6.303 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.667 -6.461 -7.754 1.00 0.00 H new ATOM 191 N ASN A 14 -4.017 -0.312 -4.188 1.00 0.00 N ATOM 192 CA ASN A 14 -4.178 1.031 -4.811 1.00 0.00 C ATOM 193 C ASN A 14 -3.091 1.962 -4.276 1.00 0.00 C ATOM 194 O ASN A 14 -3.352 3.072 -3.857 1.00 0.00 O ATOM 195 CB ASN A 14 -5.569 1.506 -4.385 1.00 0.00 C ATOM 196 CG ASN A 14 -5.807 2.929 -4.892 1.00 0.00 C ATOM 197 OD1 ASN A 14 -5.524 3.236 -6.033 1.00 0.00 O ATOM 198 ND2 ASN A 14 -6.319 3.818 -4.084 1.00 0.00 N ATOM 0 H ASN A 14 -4.391 -0.399 -3.243 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.085 1.012 -5.897 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -6.330 0.836 -4.784 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.657 1.477 -3.299 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.481 4.771 -4.411 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.556 3.560 -3.126 1.00 0.00 H new ATOM 205 N CYS A 15 -1.870 1.502 -4.281 1.00 0.00 N ATOM 206 CA CYS A 15 -0.747 2.338 -3.766 1.00 0.00 C ATOM 207 C CYS A 15 -0.179 3.216 -4.879 1.00 0.00 C ATOM 208 O CYS A 15 0.033 2.770 -5.990 1.00 0.00 O ATOM 209 CB CYS A 15 0.306 1.334 -3.297 1.00 0.00 C ATOM 210 SG CYS A 15 1.487 2.164 -2.204 1.00 0.00 S ATOM 0 H CYS A 15 -1.600 0.579 -4.621 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.068 3.007 -2.967 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.173 0.507 -2.772 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.826 0.908 -4.155 1.00 0.00 H new ATOM 215 N CYS A 16 0.073 4.461 -4.590 1.00 0.00 N ATOM 216 CA CYS A 16 0.631 5.366 -5.626 1.00 0.00 C ATOM 217 C CYS A 16 1.945 4.798 -6.170 1.00 0.00 C ATOM 218 O CYS A 16 2.354 5.106 -7.271 1.00 0.00 O ATOM 219 CB CYS A 16 0.873 6.694 -4.908 1.00 0.00 C ATOM 220 SG CYS A 16 -0.714 7.410 -4.410 1.00 0.00 S ATOM 0 H CYS A 16 -0.084 4.890 -3.678 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.040 5.483 -6.477 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.504 6.537 -4.033 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.405 7.383 -5.564 1.00 0.00 H new ATOM 225 N THR A 17 2.607 3.966 -5.411 1.00 0.00 N ATOM 226 CA THR A 17 3.889 3.381 -5.897 1.00 0.00 C ATOM 227 C THR A 17 3.644 1.981 -6.459 1.00 0.00 C ATOM 228 O THR A 17 4.400 1.480 -7.266 1.00 0.00 O ATOM 229 CB THR A 17 4.808 3.330 -4.673 1.00 0.00 C ATOM 230 OG1 THR A 17 6.110 2.936 -5.080 1.00 0.00 O ATOM 231 CG2 THR A 17 4.268 2.326 -3.652 1.00 0.00 C ATOM 0 H THR A 17 2.317 3.668 -4.480 1.00 0.00 H new ATOM 0 HA THR A 17 4.334 3.970 -6.699 1.00 0.00 H new ATOM 0 HB THR A 17 4.847 4.318 -4.214 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.701 2.904 -4.299 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.929 2.297 -2.785 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.269 2.629 -3.337 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.221 1.336 -4.105 1.00 0.00 H new ATOM 239 N GLY A 18 2.583 1.359 -6.044 1.00 0.00 N ATOM 240 CA GLY A 18 2.267 -0.005 -6.556 1.00 0.00 C ATOM 241 C GLY A 18 2.518 -1.053 -5.468 1.00 0.00 C ATOM 242 O GLY A 18 1.764 -1.996 -5.321 1.00 0.00 O ATOM 0 H GLY A 18 1.916 1.734 -5.370 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.227 -0.048 -6.878 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.881 -0.224 -7.430 1.00 0.00 H new ATOM 246 N SER A 19 3.571 -0.909 -4.710 1.00 0.00 N ATOM 247 CA SER A 19 3.859 -1.915 -3.645 1.00 0.00 C ATOM 248 C SER A 19 3.414 -1.397 -2.274 1.00 0.00 C ATOM 249 O SER A 19 3.871 -0.373 -1.806 1.00 0.00 O ATOM 250 CB SER A 19 5.373 -2.116 -3.669 1.00 0.00 C ATOM 251 OG SER A 19 5.937 -1.366 -4.737 1.00 0.00 O ATOM 0 H SER A 19 4.241 -0.143 -4.780 1.00 0.00 H new ATOM 0 HA SER A 19 3.322 -2.847 -3.821 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.807 -1.800 -2.720 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.608 -3.174 -3.790 1.00 0.00 H new ATOM 0 HG SER A 19 6.908 -1.495 -4.750 1.00 0.00 H new ATOM 257 N CYS A 20 2.527 -2.102 -1.631 1.00 0.00 N ATOM 258 CA CYS A 20 2.044 -1.672 -0.299 1.00 0.00 C ATOM 259 C CYS A 20 2.906 -2.284 0.811 1.00 0.00 C ATOM 260 O CYS A 20 2.940 -3.486 0.989 1.00 0.00 O ATOM 261 CB CYS A 20 0.618 -2.188 -0.222 1.00 0.00 C ATOM 262 SG CYS A 20 -0.023 -1.993 1.463 1.00 0.00 S ATOM 0 H CYS A 20 2.114 -2.967 -1.979 1.00 0.00 H new ATOM 0 HA CYS A 20 2.097 -0.591 -0.168 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.013 -1.644 -0.925 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.586 -3.238 -0.513 1.00 0.00 H new ATOM 267 N ARG A 21 3.591 -1.468 1.564 1.00 0.00 N ATOM 268 CA ARG A 21 4.436 -2.006 2.668 1.00 0.00 C ATOM 269 C ARG A 21 3.618 -2.994 3.501 1.00 0.00 C ATOM 270 O ARG A 21 2.438 -3.174 3.275 1.00 0.00 O ATOM 271 CB ARG A 21 4.813 -0.782 3.504 1.00 0.00 C ATOM 272 CG ARG A 21 6.124 -1.050 4.246 1.00 0.00 C ATOM 273 CD ARG A 21 5.974 -0.644 5.714 1.00 0.00 C ATOM 274 NE ARG A 21 7.124 0.265 5.981 1.00 0.00 N ATOM 275 CZ ARG A 21 7.162 1.447 5.430 1.00 0.00 C ATOM 276 NH1 ARG A 21 6.217 2.312 5.680 1.00 0.00 N ATOM 277 NH2 ARG A 21 8.145 1.765 4.633 1.00 0.00 N ATOM 0 H ARG A 21 3.602 -0.453 1.463 1.00 0.00 H new ATOM 0 HA ARG A 21 5.317 -2.537 2.307 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.920 0.091 2.861 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.019 -0.558 4.217 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.385 -2.106 4.175 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.937 -0.489 3.784 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.023 -0.140 5.889 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.999 -1.515 6.369 1.00 0.00 H new ATOM 0 HE ARG A 21 7.881 -0.037 6.594 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.450 2.063 6.305 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.245 3.237 5.250 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.884 1.089 4.440 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.174 2.689 4.203 1.00 0.00 H new ATOM 291 N SER A 22 4.227 -3.631 4.461 1.00 0.00 N ATOM 292 CA SER A 22 3.485 -4.603 5.306 1.00 0.00 C ATOM 293 C SER A 22 2.429 -3.879 6.147 1.00 0.00 C ATOM 294 O SER A 22 2.407 -3.983 7.357 1.00 0.00 O ATOM 295 CB SER A 22 4.548 -5.233 6.204 1.00 0.00 C ATOM 296 OG SER A 22 5.482 -4.235 6.597 1.00 0.00 O ATOM 0 H SER A 22 5.213 -3.518 4.697 1.00 0.00 H new ATOM 0 HA SER A 22 2.957 -5.349 4.712 1.00 0.00 H new ATOM 0 HB2 SER A 22 4.081 -5.677 7.083 1.00 0.00 H new ATOM 0 HB3 SER A 22 5.059 -6.037 5.674 1.00 0.00 H new ATOM 0 HG SER A 22 6.165 -4.635 7.175 1.00 0.00 H new ATOM 302 N GLY A 23 1.556 -3.147 5.513 1.00 0.00 N ATOM 303 CA GLY A 23 0.505 -2.415 6.266 1.00 0.00 C ATOM 304 C GLY A 23 0.484 -0.952 5.819 1.00 0.00 C ATOM 305 O GLY A 23 -0.305 -0.161 6.297 1.00 0.00 O ATOM 0 H GLY A 23 1.527 -3.025 4.501 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.468 -2.874 6.092 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.700 -2.477 7.337 1.00 0.00 H new ATOM 309 N LYS A 24 1.338 -0.580 4.900 1.00 0.00 N ATOM 310 CA LYS A 24 1.348 0.836 4.433 1.00 0.00 C ATOM 311 C LYS A 24 1.758 0.917 2.968 1.00 0.00 C ATOM 312 O LYS A 24 1.792 -0.067 2.264 1.00 0.00 O ATOM 313 CB LYS A 24 2.373 1.556 5.306 1.00 0.00 C ATOM 314 CG LYS A 24 1.684 2.685 6.073 1.00 0.00 C ATOM 315 CD LYS A 24 2.592 3.166 7.206 1.00 0.00 C ATOM 316 CE LYS A 24 1.887 2.964 8.550 1.00 0.00 C ATOM 317 NZ LYS A 24 1.849 1.489 8.747 1.00 0.00 N ATOM 0 H LYS A 24 2.023 -1.191 4.456 1.00 0.00 H new ATOM 0 HA LYS A 24 0.359 1.286 4.514 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.830 0.854 6.003 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.175 1.959 4.687 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.459 3.511 5.399 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.734 2.336 6.478 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.532 2.615 7.191 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.837 4.219 7.067 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.429 3.456 9.358 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.882 3.386 8.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.771 1.276 9.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.028 1.093 8.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.721 1.066 8.371 1.00 0.00 H new ATOM 331 N CYS A 25 2.067 2.093 2.509 1.00 0.00 N ATOM 332 CA CYS A 25 2.471 2.253 1.084 1.00 0.00 C ATOM 333 C CYS A 25 3.953 2.622 0.985 1.00 0.00 C ATOM 334 O CYS A 25 4.563 2.271 -0.011 1.00 0.00 O ATOM 335 CB CYS A 25 1.595 3.379 0.561 1.00 0.00 C ATOM 336 SG CYS A 25 0.383 2.706 -0.602 1.00 0.00 S ATOM 337 OXT CYS A 25 4.450 3.248 1.905 1.00 0.00 O ATOM 0 H CYS A 25 2.058 2.953 3.057 1.00 0.00 H new ATOM 0 HA CYS A 25 2.344 1.335 0.510 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.086 3.873 1.389 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.209 4.133 0.068 1.00 0.00 H new