USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 227 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 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.123 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0.0793 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 THR OG1 : rot -77:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 46 N CYS A 4 8.909 8.927 8.333 1.00 0.00 N ATOM 47 CA CYS A 4 8.052 7.777 7.942 1.00 0.00 C ATOM 48 C CYS A 4 7.299 7.051 9.114 1.00 0.00 C ATOM 49 O CYS A 4 7.586 7.264 10.298 1.00 0.00 O ATOM 50 CB CYS A 4 8.969 6.782 7.248 1.00 0.00 C ATOM 51 SG CYS A 4 10.137 5.813 8.226 1.00 0.00 S ATOM 0 HA CYS A 4 7.253 8.168 7.312 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.337 6.079 6.705 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.545 7.333 6.504 1.00 0.00 H new ATOM 56 N ILE A 5 6.319 6.181 8.732 1.00 0.00 N ATOM 57 CA ILE A 5 5.470 5.461 9.753 1.00 0.00 C ATOM 58 C ILE A 5 5.880 3.973 9.648 1.00 0.00 C ATOM 59 O ILE A 5 5.351 3.208 8.838 1.00 0.00 O ATOM 60 CB ILE A 5 3.909 5.543 9.541 1.00 0.00 C ATOM 61 CG1 ILE A 5 3.442 6.962 9.168 1.00 0.00 C ATOM 62 CG2 ILE A 5 3.195 5.081 10.848 1.00 0.00 C ATOM 63 CD1 ILE A 5 2.054 6.962 8.548 1.00 0.00 C ATOM 0 H ILE A 5 6.095 5.960 7.762 1.00 0.00 H new ATOM 0 HA ILE A 5 5.648 5.937 10.717 1.00 0.00 H new ATOM 0 HB ILE A 5 3.649 4.889 8.708 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.440 7.589 10.060 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.151 7.405 8.468 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.115 5.134 10.711 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.482 4.054 11.076 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.489 5.731 11.672 1.00 0.00 H new ATOM 0 HD11 ILE A 5 1.766 7.984 8.301 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.061 6.357 7.641 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.339 6.545 9.257 1.00 0.00 H new ATOM 75 N ALA A 6 6.822 3.526 10.478 1.00 0.00 N ATOM 76 CA ALA A 6 7.350 2.130 10.349 1.00 0.00 C ATOM 77 C ALA A 6 6.437 1.031 11.037 1.00 0.00 C ATOM 78 O ALA A 6 6.890 -0.078 11.338 1.00 0.00 O ATOM 79 CB ALA A 6 8.745 2.142 11.000 1.00 0.00 C ATOM 0 H ALA A 6 7.237 4.075 11.231 1.00 0.00 H new ATOM 0 HA ALA A 6 7.375 1.854 9.295 1.00 0.00 H new ATOM 0 HB1 ALA A 6 9.184 1.146 10.937 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.384 2.854 10.478 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.656 2.434 12.046 1.00 0.00 H new ATOM 85 N GLU A 7 5.160 1.374 11.280 1.00 0.00 N ATOM 86 CA GLU A 7 4.206 0.597 12.115 1.00 0.00 C ATOM 87 C GLU A 7 3.060 -0.094 11.324 1.00 0.00 C ATOM 88 O GLU A 7 2.810 0.157 10.147 1.00 0.00 O ATOM 89 CB GLU A 7 3.632 1.619 13.147 1.00 0.00 C ATOM 90 CG GLU A 7 4.620 2.140 14.218 1.00 0.00 C ATOM 91 CD GLU A 7 3.979 3.171 15.150 1.00 0.00 C ATOM 92 OE1 GLU A 7 3.489 2.885 16.242 1.00 0.00 O ATOM 93 OE2 GLU A 7 4.010 4.437 14.623 1.00 0.00 O ATOM 0 H GLU A 7 4.744 2.222 10.894 1.00 0.00 H new ATOM 0 HA GLU A 7 4.733 -0.236 12.581 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.239 2.475 12.598 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.789 1.153 13.657 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.988 1.301 14.808 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.484 2.587 13.725 1.00 0.00 H new ATOM 101 N ASP A 8 2.357 -0.967 12.071 1.00 0.00 N ATOM 102 CA ASP A 8 1.058 -1.582 11.681 1.00 0.00 C ATOM 103 C ASP A 8 0.120 -0.966 12.757 1.00 0.00 C ATOM 104 O ASP A 8 0.277 -1.070 13.980 1.00 0.00 O ATOM 105 CB ASP A 8 0.979 -3.114 11.753 1.00 0.00 C ATOM 106 CG ASP A 8 2.086 -3.861 10.992 1.00 0.00 C ATOM 107 OD1 ASP A 8 3.016 -4.438 11.553 1.00 0.00 O ATOM 108 OD2 ASP A 8 1.908 -3.818 9.633 1.00 0.00 O ATOM 0 H ASP A 8 2.679 -1.277 12.988 1.00 0.00 H new ATOM 0 HA ASP A 8 0.830 -1.385 10.633 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.013 -3.415 12.800 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.013 -3.431 11.361 1.00 0.00 H new ATOM 114 N TYR A 9 -0.841 -0.271 12.183 1.00 0.00 N ATOM 115 CA TYR A 9 -1.787 0.683 12.833 1.00 0.00 C ATOM 116 C TYR A 9 -1.023 1.773 13.681 1.00 0.00 C ATOM 117 O TYR A 9 -1.352 2.067 14.834 1.00 0.00 O ATOM 118 CB TYR A 9 -2.839 -0.126 13.655 1.00 0.00 C ATOM 119 CG TYR A 9 -3.893 -0.853 12.779 1.00 0.00 C ATOM 120 CD1 TYR A 9 -4.660 -0.163 11.827 1.00 0.00 C ATOM 121 CD2 TYR A 9 -4.052 -2.235 12.897 1.00 0.00 C ATOM 122 CE1 TYR A 9 -5.549 -0.844 11.002 1.00 0.00 C ATOM 123 CE2 TYR A 9 -4.988 -2.908 12.116 1.00 0.00 C ATOM 124 CZ TYR A 9 -5.724 -2.215 11.156 1.00 0.00 C ATOM 125 OH TYR A 9 -6.562 -2.896 10.312 1.00 0.00 O ATOM 0 H TYR A 9 -1.014 -0.346 11.181 1.00 0.00 H new ATOM 0 HA TYR A 9 -2.325 1.248 12.072 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -2.319 -0.862 14.268 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.352 0.551 14.337 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.559 0.908 11.734 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -3.444 -2.786 13.599 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -6.102 -0.309 10.244 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -5.144 -3.968 12.254 1.00 0.00 H new ATOM 0 HH TYR A 9 -6.570 -3.845 10.555 1.00 0.00 H new ATOM 135 N GLY A 10 -0.030 2.416 13.018 1.00 0.00 N ATOM 136 CA GLY A 10 0.644 3.653 13.500 1.00 0.00 C ATOM 137 C GLY A 10 -0.282 4.875 13.391 1.00 0.00 C ATOM 138 O GLY A 10 -1.489 4.738 13.211 1.00 0.00 O ATOM 0 H GLY A 10 0.331 2.088 12.122 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.953 3.520 14.537 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.549 3.827 12.917 1.00 0.00 H new ATOM 142 N LYS A 11 0.274 6.081 13.495 1.00 0.00 N ATOM 143 CA LYS A 11 -0.497 7.320 13.148 1.00 0.00 C ATOM 144 C LYS A 11 -0.140 7.688 11.677 1.00 0.00 C ATOM 145 O LYS A 11 1.033 7.690 11.291 1.00 0.00 O ATOM 146 CB LYS A 11 -0.167 8.529 14.052 1.00 0.00 C ATOM 147 CG LYS A 11 -0.263 8.303 15.578 1.00 0.00 C ATOM 148 CD LYS A 11 -0.020 9.589 16.396 1.00 0.00 C ATOM 149 CE LYS A 11 -0.096 9.405 17.926 1.00 0.00 C ATOM 150 NZ LYS A 11 -1.465 9.158 18.418 1.00 0.00 N ATOM 0 H LYS A 11 1.231 6.247 13.807 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.556 7.107 13.290 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.845 8.860 13.820 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.838 9.346 13.786 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.249 7.907 15.819 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.465 7.548 15.874 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.962 9.986 16.140 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.754 10.337 16.097 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.543 8.571 18.217 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.302 10.296 18.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.447 9.043 19.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.074 9.964 18.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.840 8.293 17.980 1.00 0.00 H new ATOM 163 N CYS A 12 -1.163 8.041 10.898 1.00 0.00 N ATOM 164 CA CYS A 12 -1.009 8.512 9.490 1.00 0.00 C ATOM 165 C CYS A 12 -2.078 9.563 9.123 1.00 0.00 C ATOM 166 O CYS A 12 -3.005 9.872 9.883 1.00 0.00 O ATOM 167 CB CYS A 12 -1.176 7.323 8.494 1.00 0.00 C ATOM 168 SG CYS A 12 -2.888 6.882 8.154 1.00 0.00 S ATOM 0 H CYS A 12 -2.133 8.014 11.212 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.013 8.950 9.416 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.685 7.578 7.555 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.661 6.451 8.897 1.00 0.00 H new ATOM 173 N THR A 13 -1.936 10.083 7.890 1.00 0.00 N ATOM 174 CA THR A 13 -3.018 10.906 7.274 1.00 0.00 C ATOM 175 C THR A 13 -2.966 10.571 5.752 1.00 0.00 C ATOM 176 O THR A 13 -1.919 10.312 5.141 1.00 0.00 O ATOM 177 CB THR A 13 -2.892 12.473 7.528 1.00 0.00 C ATOM 178 OG1 THR A 13 -2.375 13.167 6.400 1.00 0.00 O ATOM 179 CG2 THR A 13 -1.950 12.927 8.666 1.00 0.00 C ATOM 0 H THR A 13 -1.109 9.959 7.306 1.00 0.00 H new ATOM 0 HA THR A 13 -3.974 10.657 7.735 1.00 0.00 H new ATOM 0 HB THR A 13 -3.927 12.707 7.779 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.317 14.124 6.603 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.957 14.015 8.732 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.291 12.504 9.611 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.937 12.582 8.459 1.00 0.00 H new ATOM 187 N TRP A 14 -4.155 10.686 5.144 1.00 0.00 N ATOM 188 CA TRP A 14 -4.309 10.639 3.661 1.00 0.00 C ATOM 189 C TRP A 14 -4.006 12.084 3.157 1.00 0.00 C ATOM 190 O TRP A 14 -4.812 13.011 3.293 1.00 0.00 O ATOM 191 CB TRP A 14 -5.733 10.152 3.286 1.00 0.00 C ATOM 192 CG TRP A 14 -6.090 8.680 3.602 1.00 0.00 C ATOM 193 CD1 TRP A 14 -5.269 7.649 4.144 1.00 0.00 C ATOM 194 CD2 TRP A 14 -7.330 8.087 3.413 1.00 0.00 C ATOM 195 NE1 TRP A 14 -5.976 6.447 4.296 1.00 0.00 N ATOM 196 CE2 TRP A 14 -7.245 6.734 3.830 1.00 0.00 C ATOM 197 CE3 TRP A 14 -8.557 8.607 2.922 1.00 0.00 C ATOM 198 CZ2 TRP A 14 -8.382 5.894 3.763 1.00 0.00 C ATOM 199 CZ3 TRP A 14 -9.665 7.760 2.864 1.00 0.00 C ATOM 200 CH2 TRP A 14 -9.579 6.425 3.279 1.00 0.00 C ATOM 0 H TRP A 14 -5.033 10.813 5.647 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.627 9.932 3.189 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.453 10.790 3.798 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.872 10.310 2.216 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.229 7.777 4.406 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -5.631 5.561 4.667 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.631 9.635 2.600 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -8.325 4.863 4.080 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -10.605 8.141 2.493 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -10.454 5.795 3.224 1.00 0.00 H new ATOM 211 N GLY A 15 -2.777 12.236 2.635 1.00 0.00 N ATOM 212 CA GLY A 15 -2.159 13.554 2.340 1.00 0.00 C ATOM 213 C GLY A 15 -1.277 13.950 3.555 1.00 0.00 C ATOM 214 O GLY A 15 -1.582 14.906 4.272 1.00 0.00 O ATOM 0 H GLY A 15 -2.175 11.446 2.402 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.557 13.499 1.433 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.929 14.306 2.166 1.00 0.00 H new ATOM 218 N GLY A 16 -0.207 13.167 3.772 1.00 0.00 N ATOM 219 CA GLY A 16 0.617 13.207 4.999 1.00 0.00 C ATOM 220 C GLY A 16 1.784 12.224 4.877 1.00 0.00 C ATOM 221 O GLY A 16 2.330 11.956 3.799 1.00 0.00 O ATOM 0 H GLY A 16 0.117 12.478 3.093 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.996 14.216 5.160 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.006 12.954 5.866 1.00 0.00 H new ATOM 225 N THR A 17 2.137 11.678 6.045 1.00 0.00 N ATOM 226 CA THR A 17 3.088 10.530 6.113 1.00 0.00 C ATOM 227 C THR A 17 2.255 9.236 5.795 1.00 0.00 C ATOM 228 O THR A 17 1.112 9.028 6.248 1.00 0.00 O ATOM 229 CB THR A 17 3.788 10.345 7.517 1.00 0.00 C ATOM 230 OG1 THR A 17 3.991 11.602 8.158 1.00 0.00 O ATOM 231 CG2 THR A 17 5.174 9.692 7.353 1.00 0.00 C ATOM 0 H THR A 17 1.793 11.996 6.951 1.00 0.00 H new ATOM 0 HA THR A 17 3.892 10.720 5.402 1.00 0.00 H new ATOM 0 HB THR A 17 3.131 9.714 8.116 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.424 11.461 9.026 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.639 9.574 8.332 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.062 8.714 6.884 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.803 10.325 6.727 1.00 0.00 H new ATOM 239 N LYS A 18 2.941 8.403 5.000 1.00 0.00 N ATOM 240 CA LYS A 18 2.561 6.999 4.698 1.00 0.00 C ATOM 241 C LYS A 18 3.631 6.110 5.392 1.00 0.00 C ATOM 242 O LYS A 18 4.607 6.540 6.029 1.00 0.00 O ATOM 243 CB LYS A 18 2.487 6.725 3.163 1.00 0.00 C ATOM 244 CG LYS A 18 1.830 7.770 2.225 1.00 0.00 C ATOM 245 CD LYS A 18 0.348 8.106 2.510 1.00 0.00 C ATOM 246 CE LYS A 18 -0.633 6.952 2.224 1.00 0.00 C ATOM 247 NZ LYS A 18 -2.024 7.347 2.502 1.00 0.00 N ATOM 0 H LYS A 18 3.801 8.687 4.532 1.00 0.00 H new ATOM 0 HA LYS A 18 1.561 6.778 5.070 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.507 6.568 2.811 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.954 5.784 3.026 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.408 8.693 2.282 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.908 7.408 1.200 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.249 8.400 3.555 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.061 8.968 1.908 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.542 6.645 1.182 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.369 6.089 2.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.659 6.548 2.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.115 7.617 3.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.282 8.155 1.901 1.00 0.00 H new ATOM 260 N CYS A 19 3.400 4.805 5.280 1.00 0.00 N ATOM 261 CA CYS A 19 4.182 3.831 6.085 1.00 0.00 C ATOM 262 C CYS A 19 5.548 3.579 5.366 1.00 0.00 C ATOM 263 O CYS A 19 5.704 3.560 4.140 1.00 0.00 O ATOM 264 CB CYS A 19 3.305 2.603 6.317 1.00 0.00 C ATOM 265 SG CYS A 19 2.032 3.126 7.448 1.00 0.00 S ATOM 0 H CYS A 19 2.702 4.391 4.662 1.00 0.00 H new ATOM 0 HA CYS A 19 4.448 4.193 7.078 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.875 2.247 5.381 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.886 1.780 6.734 1.00 0.00 H new ATOM 270 N CYS A 20 6.537 3.510 6.272 1.00 0.00 N ATOM 271 CA CYS A 20 7.989 3.616 6.007 1.00 0.00 C ATOM 272 C CYS A 20 8.566 2.731 4.866 1.00 0.00 C ATOM 273 O CYS A 20 9.239 3.276 3.987 1.00 0.00 O ATOM 274 CB CYS A 20 8.742 3.250 7.306 1.00 0.00 C ATOM 275 SG CYS A 20 10.359 4.051 7.269 1.00 0.00 S ATOM 0 H CYS A 20 6.339 3.371 7.263 1.00 0.00 H new ATOM 0 HA CYS A 20 8.133 4.643 5.672 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.176 3.578 8.178 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.856 2.169 7.387 1.00 0.00 H new ATOM 280 N ARG A 21 8.345 1.408 4.897 1.00 0.00 N ATOM 281 CA ARG A 21 8.971 0.441 3.933 1.00 0.00 C ATOM 282 C ARG A 21 8.113 0.154 2.657 1.00 0.00 C ATOM 283 O ARG A 21 8.097 -0.947 2.098 1.00 0.00 O ATOM 284 CB ARG A 21 9.270 -0.841 4.772 1.00 0.00 C ATOM 285 CG ARG A 21 8.075 -1.641 5.362 1.00 0.00 C ATOM 286 CD ARG A 21 8.443 -2.686 6.432 1.00 0.00 C ATOM 287 NE ARG A 21 8.853 -2.034 7.720 1.00 0.00 N ATOM 288 CZ ARG A 21 9.089 -2.527 8.871 1.00 0.00 C ATOM 289 NH1 ARG A 21 8.996 -3.826 9.138 1.00 0.00 N ATOM 290 NH2 ARG A 21 9.443 -1.708 9.844 1.00 0.00 N ATOM 0 H ARG A 21 7.733 0.963 5.581 1.00 0.00 H new ATOM 0 HA ARG A 21 9.880 0.865 3.506 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.845 -1.521 4.143 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.915 -0.551 5.601 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.367 -0.936 5.796 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.561 -2.148 4.545 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.591 -3.341 6.610 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.256 -3.313 6.065 1.00 0.00 H new ATOM 0 HE ARG A 21 8.961 -1.021 7.664 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.725 -4.480 8.403 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.196 -4.169 10.077 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.522 -0.707 9.665 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.638 -2.076 10.775 1.00 0.00 H new ATOM 303 N GLY A 22 7.439 1.213 2.207 1.00 0.00 N ATOM 304 CA GLY A 22 6.504 1.196 1.057 1.00 0.00 C ATOM 305 C GLY A 22 5.187 0.464 1.340 1.00 0.00 C ATOM 306 O GLY A 22 4.893 -0.579 0.751 1.00 0.00 O ATOM 0 H GLY A 22 7.523 2.135 2.636 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.283 2.223 0.766 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.996 0.723 0.207 1.00 0.00 H new ATOM 310 N ARG A 23 4.444 1.053 2.276 1.00 0.00 N ATOM 311 CA ARG A 23 3.250 0.416 2.884 1.00 0.00 C ATOM 312 C ARG A 23 2.041 1.423 2.927 1.00 0.00 C ATOM 313 O ARG A 23 2.251 2.630 3.139 1.00 0.00 O ATOM 314 CB ARG A 23 3.616 -0.042 4.324 1.00 0.00 C ATOM 315 CG ARG A 23 4.567 -1.227 4.559 1.00 0.00 C ATOM 316 CD ARG A 23 4.032 -2.644 4.277 1.00 0.00 C ATOM 317 NE ARG A 23 3.966 -2.947 2.810 1.00 0.00 N ATOM 318 CZ ARG A 23 3.062 -3.494 2.096 1.00 0.00 C ATOM 319 NH1 ARG A 23 1.910 -3.935 2.592 1.00 0.00 N ATOM 320 NH2 ARG A 23 3.280 -3.627 0.801 1.00 0.00 N ATOM 0 H ARG A 23 4.643 1.984 2.642 1.00 0.00 H new ATOM 0 HA ARG A 23 2.949 -0.441 2.282 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.047 0.820 4.833 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.681 -0.277 4.832 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.452 -1.074 3.941 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.894 -1.193 5.598 1.00 0.00 H new ATOM 0 HD2 ARG A 23 4.673 -3.376 4.768 1.00 0.00 H new ATOM 0 HD3 ARG A 23 3.038 -2.748 4.712 1.00 0.00 H new ATOM 0 HE ARG A 23 4.795 -2.664 2.288 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.716 -3.843 3.589 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.221 -4.365 1.975 1.00 0.00 H new ATOM 0 HH21 ARG A 23 4.155 -3.296 0.394 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.574 -4.061 0.207 1.00 0.00 H new ATOM 333 N PRO A 24 0.755 0.965 2.791 1.00 0.00 N ATOM 334 CA PRO A 24 -0.436 1.849 2.866 1.00 0.00 C ATOM 335 C PRO A 24 -0.881 2.208 4.325 1.00 0.00 C ATOM 336 O PRO A 24 -0.328 1.760 5.340 1.00 0.00 O ATOM 337 CB PRO A 24 -1.484 1.028 2.079 1.00 0.00 C ATOM 338 CG PRO A 24 -1.118 -0.435 2.318 1.00 0.00 C ATOM 339 CD PRO A 24 0.407 -0.417 2.387 1.00 0.00 C ATOM 0 HA PRO A 24 -0.259 2.843 2.454 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.494 1.242 2.429 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.456 1.271 1.017 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.557 -0.812 3.242 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.475 -1.075 1.511 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.778 -1.145 3.109 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.849 -0.670 1.423 1.00 0.00 H new ATOM 347 N CYS A 25 -1.905 3.072 4.388 1.00 0.00 N ATOM 348 CA CYS A 25 -2.442 3.610 5.662 1.00 0.00 C ATOM 349 C CYS A 25 -3.986 3.428 5.591 1.00 0.00 C ATOM 350 O CYS A 25 -4.655 3.762 4.608 1.00 0.00 O ATOM 351 CB CYS A 25 -1.912 5.067 5.844 1.00 0.00 C ATOM 352 SG CYS A 25 -3.153 6.301 6.256 1.00 0.00 S ATOM 0 H CYS A 25 -2.389 3.422 3.561 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.110 3.092 6.562 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.155 5.064 6.628 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.415 5.371 4.923 1.00 0.00 H new ATOM 357 N ARG A 26 -4.514 2.839 6.678 1.00 0.00 N ATOM 358 CA ARG A 26 -5.940 2.455 6.834 1.00 0.00 C ATOM 359 C ARG A 26 -6.453 3.250 8.048 1.00 0.00 C ATOM 360 O ARG A 26 -5.877 3.142 9.141 1.00 0.00 O ATOM 361 CB ARG A 26 -6.103 0.935 7.103 1.00 0.00 C ATOM 362 CG ARG A 26 -5.801 -0.001 5.911 1.00 0.00 C ATOM 363 CD ARG A 26 -5.930 -1.500 6.250 1.00 0.00 C ATOM 364 NE ARG A 26 -7.328 -1.916 6.530 1.00 0.00 N ATOM 365 CZ ARG A 26 -7.712 -3.176 6.808 1.00 0.00 C ATOM 366 NH1 ARG A 26 -6.883 -4.216 6.841 1.00 0.00 N ATOM 367 NH2 ARG A 26 -8.989 -3.395 7.063 1.00 0.00 N ATOM 0 H ARG A 26 -3.952 2.608 7.497 1.00 0.00 H new ATOM 0 HA ARG A 26 -6.496 2.672 5.922 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -5.448 0.660 7.930 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -7.126 0.752 7.433 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.481 0.237 5.093 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.790 0.196 5.553 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.542 -2.089 5.419 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.310 -1.725 7.118 1.00 0.00 H new ATOM 0 HE ARG A 26 -8.049 -1.195 6.510 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.890 -4.083 6.648 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -7.240 -5.146 7.059 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -9.653 -2.621 7.046 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -9.312 -4.339 7.277 1.00 0.00 H new ATOM 380 N CYS A 27 -7.517 4.056 7.874 1.00 0.00 N ATOM 381 CA CYS A 27 -7.901 5.022 8.931 1.00 0.00 C ATOM 382 C CYS A 27 -8.590 4.330 10.161 1.00 0.00 C ATOM 383 O CYS A 27 -8.926 3.140 10.157 1.00 0.00 O ATOM 384 CB CYS A 27 -8.870 6.073 8.343 1.00 0.00 C ATOM 385 SG CYS A 27 -8.154 6.982 6.972 1.00 0.00 S ATOM 0 H CYS A 27 -8.110 4.064 7.044 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.983 5.491 9.284 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.780 5.575 8.008 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.159 6.773 9.127 1.00 0.00 H new ATOM 390 N SER A 28 -8.797 5.138 11.221 1.00 0.00 N ATOM 391 CA SER A 28 -9.494 4.725 12.474 1.00 0.00 C ATOM 392 C SER A 28 -11.003 4.351 12.247 1.00 0.00 C ATOM 393 O SER A 28 -11.511 4.201 11.130 1.00 0.00 O ATOM 394 CB SER A 28 -9.306 5.922 13.459 1.00 0.00 C ATOM 395 OG SER A 28 -9.415 5.482 14.807 1.00 0.00 O ATOM 0 H SER A 28 -8.484 6.109 11.239 1.00 0.00 H new ATOM 0 HA SER A 28 -9.068 3.806 12.877 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.331 6.382 13.299 1.00 0.00 H new ATOM 0 HB3 SER A 28 -10.057 6.687 13.258 1.00 0.00 H new ATOM 0 HG SER A 28 -9.293 6.244 15.411 1.00 0.00 H new ATOM 401 N MET A 29 -11.691 4.173 13.378 1.00 0.00 N ATOM 402 CA MET A 29 -13.107 3.701 13.452 1.00 0.00 C ATOM 403 C MET A 29 -14.145 4.747 12.935 1.00 0.00 C ATOM 404 O MET A 29 -15.119 4.356 12.284 1.00 0.00 O ATOM 405 CB MET A 29 -13.419 3.368 14.938 1.00 0.00 C ATOM 406 CG MET A 29 -12.800 2.057 15.458 1.00 0.00 C ATOM 407 SD MET A 29 -13.296 1.770 17.173 1.00 0.00 S ATOM 408 CE MET A 29 -14.882 0.931 16.969 1.00 0.00 C ATOM 0 H MET A 29 -11.285 4.352 14.296 1.00 0.00 H new ATOM 0 HA MET A 29 -13.200 2.830 12.803 1.00 0.00 H new ATOM 0 HB2 MET A 29 -13.066 4.190 15.560 1.00 0.00 H new ATOM 0 HB3 MET A 29 -14.501 3.316 15.063 1.00 0.00 H new ATOM 0 HG2 MET A 29 -13.121 1.222 14.834 1.00 0.00 H new ATOM 0 HG3 MET A 29 -11.713 2.107 15.389 1.00 0.00 H new ATOM 0 HE1 MET A 29 -15.298 0.697 17.949 1.00 0.00 H new ATOM 0 HE2 MET A 29 -15.570 1.581 16.428 1.00 0.00 H new ATOM 0 HE3 MET A 29 -14.736 0.009 16.407 1.00 0.00 H new ATOM 418 N ILE A 30 -13.939 6.045 13.220 1.00 0.00 N ATOM 419 CA ILE A 30 -14.809 7.152 12.714 1.00 0.00 C ATOM 420 C ILE A 30 -14.491 7.389 11.193 1.00 0.00 C ATOM 421 O ILE A 30 -15.406 7.308 10.368 1.00 0.00 O ATOM 422 CB ILE A 30 -14.570 8.440 13.605 1.00 0.00 C ATOM 423 CG1 ILE A 30 -15.011 8.200 15.089 1.00 0.00 C ATOM 424 CG2 ILE A 30 -15.390 9.644 13.056 1.00 0.00 C ATOM 425 CD1 ILE A 30 -14.530 9.255 16.100 1.00 0.00 C ATOM 0 H ILE A 30 -13.169 6.369 13.806 1.00 0.00 H new ATOM 0 HA ILE A 30 -15.866 6.899 12.790 1.00 0.00 H new ATOM 0 HB ILE A 30 -13.502 8.655 13.569 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -16.100 8.158 15.124 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -14.644 7.224 15.406 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -15.213 10.520 13.681 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -15.080 9.859 12.033 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -16.452 9.397 13.069 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -14.889 8.995 17.096 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -13.440 9.285 16.104 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -14.919 10.233 15.818 1.00 0.00 H new ATOM 437 N GLY A 31 -13.229 7.696 10.852 1.00 0.00 N ATOM 438 CA GLY A 31 -12.847 8.152 9.494 1.00 0.00 C ATOM 439 C GLY A 31 -11.636 9.104 9.493 1.00 0.00 C ATOM 440 O GLY A 31 -10.657 8.863 8.783 1.00 0.00 O ATOM 0 H GLY A 31 -12.445 7.638 11.501 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.619 7.283 8.877 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.697 8.655 9.034 1.00 0.00 H new ATOM 444 N THR A 32 -11.721 10.185 10.288 1.00 0.00 N ATOM 445 CA THR A 32 -10.581 11.118 10.523 1.00 0.00 C ATOM 446 C THR A 32 -9.621 10.526 11.608 1.00 0.00 C ATOM 447 O THR A 32 -9.982 9.654 12.408 1.00 0.00 O ATOM 448 CB THR A 32 -11.104 12.516 11.000 1.00 0.00 C ATOM 449 OG1 THR A 32 -11.943 12.379 12.147 1.00 0.00 O ATOM 450 CG2 THR A 32 -11.928 13.242 9.918 1.00 0.00 C ATOM 0 H THR A 32 -12.572 10.444 10.787 1.00 0.00 H new ATOM 0 HA THR A 32 -10.040 11.243 9.585 1.00 0.00 H new ATOM 0 HB THR A 32 -10.213 13.101 11.229 1.00 0.00 H new ATOM 0 HG1 THR A 32 -12.257 13.263 12.430 1.00 0.00 H new ATOM 0 HG21 THR A 32 -12.265 14.205 10.302 1.00 0.00 H new ATOM 0 HG22 THR A 32 -11.309 13.400 9.035 1.00 0.00 H new ATOM 0 HG23 THR A 32 -12.793 12.635 9.651 1.00 0.00 H new ATOM 458 N ASN A 33 -8.370 11.038 11.597 1.00 0.00 N ATOM 459 CA ASN A 33 -7.218 10.571 12.434 1.00 0.00 C ATOM 460 C ASN A 33 -6.774 9.157 11.939 1.00 0.00 C ATOM 461 O ASN A 33 -6.868 8.167 12.670 1.00 0.00 O ATOM 462 CB ASN A 33 -7.602 10.557 13.957 1.00 0.00 C ATOM 463 CG ASN A 33 -6.392 10.624 14.907 1.00 0.00 C ATOM 464 OD1 ASN A 33 -5.787 9.607 15.246 1.00 0.00 O ATOM 465 ND2 ASN A 33 -6.014 11.813 15.353 1.00 0.00 N ATOM 0 H ASN A 33 -8.115 11.815 10.987 1.00 0.00 H new ATOM 0 HA ASN A 33 -6.382 11.262 12.326 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -8.260 11.401 14.163 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -8.169 9.651 14.170 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -5.215 11.891 15.983 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -6.522 12.650 15.067 1.00 0.00 H new ATOM 472 N CYS A 34 -6.272 9.067 10.688 1.00 0.00 N ATOM 473 CA CYS A 34 -6.011 7.747 10.048 1.00 0.00 C ATOM 474 C CYS A 34 -4.782 7.025 10.707 1.00 0.00 C ATOM 475 O CYS A 34 -4.046 7.609 11.511 1.00 0.00 O ATOM 476 CB CYS A 34 -5.773 7.949 8.540 1.00 0.00 C ATOM 477 SG CYS A 34 -7.251 8.578 7.745 1.00 0.00 S ATOM 0 H CYS A 34 -6.041 9.872 10.106 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.883 7.110 10.197 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.948 8.644 8.387 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -5.482 7.003 8.083 1.00 0.00 H new ATOM 482 N GLU A 35 -4.606 5.722 10.395 1.00 0.00 N ATOM 483 CA GLU A 35 -3.492 4.899 10.969 1.00 0.00 C ATOM 484 C GLU A 35 -2.712 4.123 9.849 1.00 0.00 C ATOM 485 O GLU A 35 -2.965 4.293 8.660 1.00 0.00 O ATOM 486 CB GLU A 35 -4.082 3.878 11.990 1.00 0.00 C ATOM 487 CG GLU A 35 -4.973 4.409 13.133 1.00 0.00 C ATOM 488 CD GLU A 35 -5.476 3.279 14.033 1.00 0.00 C ATOM 489 OE1 GLU A 35 -4.910 2.935 15.070 1.00 0.00 O ATOM 490 OE2 GLU A 35 -6.615 2.693 13.541 1.00 0.00 O ATOM 0 H GLU A 35 -5.212 5.210 9.754 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.792 5.572 11.464 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.664 3.147 11.429 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.248 3.342 12.442 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -4.409 5.126 13.730 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -5.824 4.944 12.712 1.00 0.00 H new ATOM 498 N CYS A 36 -1.753 3.255 10.229 1.00 0.00 N ATOM 499 CA CYS A 36 -1.005 2.393 9.254 1.00 0.00 C ATOM 500 C CYS A 36 -1.790 1.035 9.024 1.00 0.00 C ATOM 501 O CYS A 36 -2.827 0.734 9.616 1.00 0.00 O ATOM 502 CB CYS A 36 0.450 2.058 9.768 1.00 0.00 C ATOM 503 SG CYS A 36 1.338 1.514 8.318 1.00 0.00 S ATOM 0 H CYS A 36 -1.469 3.123 11.200 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.924 2.949 8.320 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.922 2.933 10.215 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.429 1.282 10.533 1.00 0.00 H new ATOM 508 N THR A 37 -1.215 0.222 8.130 1.00 0.00 N ATOM 509 CA THR A 37 -1.519 -1.217 7.819 1.00 0.00 C ATOM 510 C THR A 37 -2.104 -2.175 8.937 1.00 0.00 C ATOM 511 O THR A 37 -2.007 -1.889 10.129 1.00 0.00 O ATOM 512 CB THR A 37 -0.130 -1.845 7.381 1.00 0.00 C ATOM 513 OG1 THR A 37 0.962 -1.402 8.188 1.00 0.00 O ATOM 514 CG2 THR A 37 0.151 -1.447 5.943 1.00 0.00 C ATOM 0 H THR A 37 -0.455 0.566 7.543 1.00 0.00 H new ATOM 0 HA THR A 37 -2.329 -1.167 7.091 1.00 0.00 H new ATOM 0 HB THR A 37 -0.212 -2.925 7.499 1.00 0.00 H new ATOM 0 HG1 THR A 37 1.221 -0.496 7.919 1.00 0.00 H new ATOM 0 HG21 THR A 37 1.104 -1.872 5.627 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.645 -1.822 5.299 1.00 0.00 H new ATOM 0 HG23 THR A 37 0.196 -0.360 5.868 1.00 0.00 H new