USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=7 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 176:sc=-0.00316 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -143:sc= 0.108 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0.16 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N CYS A 4 9.557 8.602 8.424 1.00 0.00 N ATOM 47 CA CYS A 4 8.522 7.657 7.932 1.00 0.00 C ATOM 48 C CYS A 4 7.647 7.094 9.106 1.00 0.00 C ATOM 49 O CYS A 4 7.890 7.381 10.285 1.00 0.00 O ATOM 50 CB CYS A 4 9.232 6.545 7.177 1.00 0.00 C ATOM 51 SG CYS A 4 10.417 5.500 8.048 1.00 0.00 S ATOM 0 HA CYS A 4 7.831 8.175 7.267 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.466 5.892 6.759 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.755 7.002 6.337 1.00 0.00 H new ATOM 56 N ILE A 5 6.611 6.275 8.758 1.00 0.00 N ATOM 57 CA ILE A 5 5.769 5.586 9.813 1.00 0.00 C ATOM 58 C ILE A 5 6.207 4.112 9.726 1.00 0.00 C ATOM 59 O ILE A 5 5.699 3.331 8.924 1.00 0.00 O ATOM 60 CB ILE A 5 4.205 5.720 9.606 1.00 0.00 C ATOM 61 CG1 ILE A 5 3.835 7.200 9.453 1.00 0.00 C ATOM 62 CG2 ILE A 5 3.408 5.080 10.797 1.00 0.00 C ATOM 63 CD1 ILE A 5 2.403 7.446 9.053 1.00 0.00 C ATOM 0 H ILE A 5 6.337 6.074 7.796 1.00 0.00 H new ATOM 0 HA ILE A 5 5.932 6.047 10.787 1.00 0.00 H new ATOM 0 HB ILE A 5 3.931 5.178 8.701 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.028 7.710 10.397 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.490 7.650 8.707 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.338 5.191 10.620 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.655 4.021 10.873 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.676 5.583 11.726 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.228 8.518 8.968 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.206 6.969 8.093 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.737 7.029 9.809 1.00 0.00 H new ATOM 75 N ALA A 6 7.160 3.686 10.558 1.00 0.00 N ATOM 76 CA ALA A 6 7.687 2.289 10.454 1.00 0.00 C ATOM 77 C ALA A 6 6.745 1.195 11.096 1.00 0.00 C ATOM 78 O ALA A 6 7.182 0.074 11.378 1.00 0.00 O ATOM 79 CB ALA A 6 9.058 2.304 11.158 1.00 0.00 C ATOM 0 H ALA A 6 7.582 4.253 11.294 1.00 0.00 H new ATOM 0 HA ALA A 6 7.753 2.007 9.403 1.00 0.00 H new ATOM 0 HB1 ALA A 6 9.499 1.308 11.117 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.717 3.013 10.657 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.929 2.601 12.199 1.00 0.00 H new ATOM 85 N GLU A 7 5.463 1.546 11.316 1.00 0.00 N ATOM 86 CA GLU A 7 4.490 0.748 12.099 1.00 0.00 C ATOM 87 C GLU A 7 3.170 0.474 11.387 1.00 0.00 C ATOM 88 O GLU A 7 2.624 1.337 10.714 1.00 0.00 O ATOM 89 CB GLU A 7 4.220 1.522 13.428 1.00 0.00 C ATOM 90 CG GLU A 7 5.372 1.498 14.457 1.00 0.00 C ATOM 91 CD GLU A 7 5.025 2.258 15.739 1.00 0.00 C ATOM 92 OE1 GLU A 7 4.562 1.716 16.743 1.00 0.00 O ATOM 93 OE2 GLU A 7 5.287 3.600 15.634 1.00 0.00 O ATOM 0 H GLU A 7 5.063 2.409 10.948 1.00 0.00 H new ATOM 0 HA GLU A 7 4.930 -0.235 12.265 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.995 2.560 13.184 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.329 1.105 13.897 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.613 0.464 14.705 1.00 0.00 H new ATOM 0 HG3 GLU A 7 6.265 1.935 14.009 1.00 0.00 H new ATOM 101 N ASP A 8 2.684 -0.764 11.635 1.00 0.00 N ATOM 102 CA ASP A 8 1.317 -1.217 11.308 1.00 0.00 C ATOM 103 C ASP A 8 0.465 -0.694 12.493 1.00 0.00 C ATOM 104 O ASP A 8 0.778 -0.828 13.684 1.00 0.00 O ATOM 105 CB ASP A 8 1.151 -2.748 11.238 1.00 0.00 C ATOM 106 CG ASP A 8 2.060 -3.438 10.207 1.00 0.00 C ATOM 107 OD1 ASP A 8 2.273 -2.998 9.077 1.00 0.00 O ATOM 108 OD2 ASP A 8 2.598 -4.600 10.696 1.00 0.00 O ATOM 0 H ASP A 8 3.246 -1.491 12.078 1.00 0.00 H new ATOM 0 HA ASP A 8 1.035 -0.851 10.321 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.354 -3.169 12.223 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.112 -2.978 11.001 1.00 0.00 H new ATOM 114 N TYR A 9 -0.622 -0.069 12.083 1.00 0.00 N ATOM 115 CA TYR A 9 -1.551 0.750 12.935 1.00 0.00 C ATOM 116 C TYR A 9 -0.813 1.974 13.634 1.00 0.00 C ATOM 117 O TYR A 9 -1.254 2.445 14.686 1.00 0.00 O ATOM 118 CB TYR A 9 -2.256 -0.214 13.962 1.00 0.00 C ATOM 119 CG TYR A 9 -2.955 -1.443 13.312 1.00 0.00 C ATOM 120 CD1 TYR A 9 -4.041 -1.264 12.444 1.00 0.00 C ATOM 121 CD2 TYR A 9 -2.338 -2.700 13.382 1.00 0.00 C ATOM 122 CE1 TYR A 9 -4.471 -2.312 11.631 1.00 0.00 C ATOM 123 CE2 TYR A 9 -2.771 -3.745 12.568 1.00 0.00 C ATOM 124 CZ TYR A 9 -3.834 -3.549 11.691 1.00 0.00 C ATOM 125 OH TYR A 9 -4.227 -4.563 10.857 1.00 0.00 O ATOM 0 H TYR A 9 -0.921 -0.101 11.108 1.00 0.00 H new ATOM 0 HA TYR A 9 -2.311 1.214 12.307 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.514 -0.569 14.677 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.996 0.354 14.526 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.547 -0.311 12.405 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -1.522 -2.859 14.071 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -5.299 -2.164 10.954 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.282 -4.707 12.618 1.00 0.00 H new ATOM 0 HH TYR A 9 -3.679 -5.358 11.027 1.00 0.00 H new ATOM 135 N GLY A 10 0.251 2.537 12.996 1.00 0.00 N ATOM 136 CA GLY A 10 0.879 3.827 13.371 1.00 0.00 C ATOM 137 C GLY A 10 0.113 4.970 12.711 1.00 0.00 C ATOM 138 O GLY A 10 -0.484 4.845 11.639 1.00 0.00 O ATOM 0 H GLY A 10 0.701 2.096 12.194 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.872 3.947 14.454 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.922 3.843 13.055 1.00 0.00 H new ATOM 142 N LYS A 11 0.149 6.101 13.396 1.00 0.00 N ATOM 143 CA LYS A 11 -0.730 7.254 13.036 1.00 0.00 C ATOM 144 C LYS A 11 -0.153 7.958 11.770 1.00 0.00 C ATOM 145 O LYS A 11 1.003 8.385 11.696 1.00 0.00 O ATOM 146 CB LYS A 11 -0.826 8.324 14.145 1.00 0.00 C ATOM 147 CG LYS A 11 -1.204 7.839 15.563 1.00 0.00 C ATOM 148 CD LYS A 11 -1.375 8.997 16.570 1.00 0.00 C ATOM 149 CE LYS A 11 -1.735 8.558 18.003 1.00 0.00 C ATOM 150 NZ LYS A 11 -3.108 8.030 18.126 1.00 0.00 N ATOM 0 H LYS A 11 0.760 6.267 14.196 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.725 6.840 12.872 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.136 8.833 14.207 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.561 9.067 13.835 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.132 7.270 15.511 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.433 7.159 15.926 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.449 9.571 16.603 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.153 9.667 16.204 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.029 7.794 18.329 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.619 9.408 18.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.286 7.753 19.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.789 8.764 17.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.218 7.200 17.508 1.00 0.00 H new ATOM 163 N CYS A 12 -1.060 8.029 10.805 1.00 0.00 N ATOM 164 CA CYS A 12 -0.820 8.519 9.425 1.00 0.00 C ATOM 165 C CYS A 12 -1.958 9.467 8.977 1.00 0.00 C ATOM 166 O CYS A 12 -2.967 9.670 9.664 1.00 0.00 O ATOM 167 CB CYS A 12 -0.770 7.316 8.445 1.00 0.00 C ATOM 168 SG CYS A 12 -2.250 6.335 8.425 1.00 0.00 S ATOM 0 H CYS A 12 -2.027 7.739 10.953 1.00 0.00 H new ATOM 0 HA CYS A 12 0.127 9.058 9.415 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.580 7.689 7.438 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.072 6.678 8.712 1.00 0.00 H new ATOM 173 N THR A 13 -1.780 10.041 7.774 1.00 0.00 N ATOM 174 CA THR A 13 -2.884 10.783 7.096 1.00 0.00 C ATOM 175 C THR A 13 -2.701 10.548 5.564 1.00 0.00 C ATOM 176 O THR A 13 -1.595 10.393 5.030 1.00 0.00 O ATOM 177 CB THR A 13 -2.909 12.345 7.425 1.00 0.00 C ATOM 178 OG1 THR A 13 -2.341 13.130 6.383 1.00 0.00 O ATOM 179 CG2 THR A 13 -2.115 12.824 8.662 1.00 0.00 C ATOM 0 H THR A 13 -0.905 10.013 7.251 1.00 0.00 H new ATOM 0 HA THR A 13 -3.840 10.407 7.461 1.00 0.00 H new ATOM 0 HB THR A 13 -3.979 12.480 7.584 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.441 14.081 6.598 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.220 13.904 8.766 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.503 12.334 9.555 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.062 12.572 8.538 1.00 0.00 H new ATOM 187 N TRP A 14 -3.844 10.631 4.863 1.00 0.00 N ATOM 188 CA TRP A 14 -3.872 10.685 3.369 1.00 0.00 C ATOM 189 C TRP A 14 -3.641 12.188 3.015 1.00 0.00 C ATOM 190 O TRP A 14 -4.524 13.043 3.143 1.00 0.00 O ATOM 191 CB TRP A 14 -5.215 10.132 2.819 1.00 0.00 C ATOM 192 CG TRP A 14 -5.284 8.595 2.860 1.00 0.00 C ATOM 193 CD1 TRP A 14 -5.754 7.816 3.938 1.00 0.00 C ATOM 194 CD2 TRP A 14 -4.809 7.685 1.929 1.00 0.00 C ATOM 195 NE1 TRP A 14 -5.578 6.439 3.710 1.00 0.00 N ATOM 196 CE2 TRP A 14 -4.988 6.381 2.458 1.00 0.00 C ATOM 197 CE3 TRP A 14 -4.193 7.869 0.664 1.00 0.00 C ATOM 198 CZ2 TRP A 14 -4.547 5.254 1.725 1.00 0.00 C ATOM 199 CZ3 TRP A 14 -3.783 6.739 -0.047 1.00 0.00 C ATOM 200 CH2 TRP A 14 -3.958 5.451 0.475 1.00 0.00 C ATOM 0 H TRP A 14 -4.767 10.663 5.295 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.106 10.059 2.910 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.039 10.545 3.401 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.350 10.471 1.792 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -6.197 8.228 4.833 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -5.827 5.663 4.324 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.045 8.860 0.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -4.664 4.258 2.126 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -3.323 6.860 -1.016 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -3.632 4.596 -0.099 1.00 0.00 H new ATOM 211 N GLY A 15 -2.385 12.463 2.631 1.00 0.00 N ATOM 212 CA GLY A 15 -1.827 13.834 2.504 1.00 0.00 C ATOM 213 C GLY A 15 -1.002 14.139 3.788 1.00 0.00 C ATOM 214 O GLY A 15 -1.335 15.045 4.555 1.00 0.00 O ATOM 0 H GLY A 15 -1.712 11.734 2.395 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.195 13.908 1.619 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.629 14.562 2.385 1.00 0.00 H new ATOM 218 N GLY A 16 0.051 13.334 3.998 1.00 0.00 N ATOM 219 CA GLY A 16 0.828 13.266 5.255 1.00 0.00 C ATOM 220 C GLY A 16 1.999 12.288 5.078 1.00 0.00 C ATOM 221 O GLY A 16 2.495 12.028 3.973 1.00 0.00 O ATOM 0 H GLY A 16 0.398 12.694 3.283 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.202 14.255 5.518 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.188 12.939 6.074 1.00 0.00 H new ATOM 225 N THR A 17 2.421 11.727 6.217 1.00 0.00 N ATOM 226 CA THR A 17 3.380 10.578 6.211 1.00 0.00 C ATOM 227 C THR A 17 2.508 9.288 6.025 1.00 0.00 C ATOM 228 O THR A 17 1.406 9.125 6.577 1.00 0.00 O ATOM 229 CB THR A 17 4.237 10.436 7.530 1.00 0.00 C ATOM 230 OG1 THR A 17 4.552 11.717 8.067 1.00 0.00 O ATOM 231 CG2 THR A 17 5.579 9.720 7.253 1.00 0.00 C ATOM 0 H THR A 17 2.130 12.031 7.146 1.00 0.00 H new ATOM 0 HA THR A 17 4.105 10.738 5.413 1.00 0.00 H new ATOM 0 HB THR A 17 3.636 9.857 8.231 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.082 11.608 8.884 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.146 9.638 8.180 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.385 8.723 6.857 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.154 10.293 6.526 1.00 0.00 H new ATOM 239 N LYS A 18 3.088 8.387 5.224 1.00 0.00 N ATOM 240 CA LYS A 18 2.616 6.988 5.057 1.00 0.00 C ATOM 241 C LYS A 18 3.733 6.083 5.639 1.00 0.00 C ATOM 242 O LYS A 18 4.799 6.502 6.127 1.00 0.00 O ATOM 243 CB LYS A 18 2.317 6.645 3.564 1.00 0.00 C ATOM 244 CG LYS A 18 1.565 7.660 2.664 1.00 0.00 C ATOM 245 CD LYS A 18 0.185 8.160 3.161 1.00 0.00 C ATOM 246 CE LYS A 18 -0.861 7.102 3.572 1.00 0.00 C ATOM 247 NZ LYS A 18 -1.201 6.164 2.488 1.00 0.00 N ATOM 0 H LYS A 18 3.911 8.602 4.661 1.00 0.00 H new ATOM 0 HA LYS A 18 1.672 6.834 5.580 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.272 6.434 3.084 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.743 5.718 3.554 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.208 8.529 2.524 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.426 7.204 1.684 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.354 8.813 4.017 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.252 8.774 2.373 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.481 6.539 4.424 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.768 7.608 3.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.214 5.934 2.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.986 6.602 1.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.643 5.293 2.595 1.00 0.00 H new ATOM 260 N CYS A 19 3.443 4.780 5.615 1.00 0.00 N ATOM 261 CA CYS A 19 4.340 3.815 6.297 1.00 0.00 C ATOM 262 C CYS A 19 5.574 3.531 5.396 1.00 0.00 C ATOM 263 O CYS A 19 5.587 3.500 4.162 1.00 0.00 O ATOM 264 CB CYS A 19 3.550 2.566 6.728 1.00 0.00 C ATOM 265 SG CYS A 19 2.891 2.987 8.349 1.00 0.00 S ATOM 0 H CYS A 19 2.631 4.370 5.154 1.00 0.00 H new ATOM 0 HA CYS A 19 4.735 4.234 7.223 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.752 2.338 6.022 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.193 1.687 6.777 1.00 0.00 H new ATOM 270 N CYS A 20 6.637 3.449 6.213 1.00 0.00 N ATOM 271 CA CYS A 20 8.065 3.511 5.854 1.00 0.00 C ATOM 272 C CYS A 20 8.510 2.639 4.641 1.00 0.00 C ATOM 273 O CYS A 20 9.188 3.159 3.752 1.00 0.00 O ATOM 274 CB CYS A 20 8.872 3.061 7.091 1.00 0.00 C ATOM 275 SG CYS A 20 10.520 3.783 6.999 1.00 0.00 S ATOM 0 H CYS A 20 6.512 3.328 7.218 1.00 0.00 H new ATOM 0 HA CYS A 20 8.250 4.540 5.547 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.371 3.379 8.005 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.937 1.973 7.125 1.00 0.00 H new ATOM 280 N ARG A 21 8.157 1.339 4.629 1.00 0.00 N ATOM 281 CA ARG A 21 8.572 0.375 3.554 1.00 0.00 C ATOM 282 C ARG A 21 7.560 0.258 2.366 1.00 0.00 C ATOM 283 O ARG A 21 7.384 -0.795 1.743 1.00 0.00 O ATOM 284 CB ARG A 21 8.778 -1.002 4.257 1.00 0.00 C ATOM 285 CG ARG A 21 9.975 -1.090 5.234 1.00 0.00 C ATOM 286 CD ARG A 21 10.092 -2.475 5.895 1.00 0.00 C ATOM 287 NE ARG A 21 11.264 -2.515 6.827 1.00 0.00 N ATOM 288 CZ ARG A 21 11.710 -3.453 7.566 1.00 0.00 C ATOM 289 NH1 ARG A 21 11.148 -4.657 7.629 1.00 0.00 N ATOM 290 NH2 ARG A 21 12.780 -3.219 8.304 1.00 0.00 N ATOM 0 H ARG A 21 7.579 0.915 5.354 1.00 0.00 H new ATOM 0 HA ARG A 21 9.485 0.740 3.084 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.868 -1.248 4.805 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.904 -1.765 3.489 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.897 -0.868 4.696 1.00 0.00 H new ATOM 0 HG3 ARG A 21 9.866 -0.329 6.007 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.177 -2.702 6.442 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.203 -3.242 5.128 1.00 0.00 H new ATOM 0 HE ARG A 21 11.794 -1.645 6.879 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.321 -4.864 7.069 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.544 -5.374 8.237 1.00 0.00 H new ATOM 0 HH21 ARG A 21 13.230 -2.304 8.274 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.156 -3.953 8.904 1.00 0.00 H new ATOM 303 N GLY A 22 6.936 1.393 2.055 1.00 0.00 N ATOM 304 CA GLY A 22 5.880 1.517 1.021 1.00 0.00 C ATOM 305 C GLY A 22 4.570 0.783 1.340 1.00 0.00 C ATOM 306 O GLY A 22 4.158 -0.138 0.629 1.00 0.00 O ATOM 0 H GLY A 22 7.146 2.277 2.518 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.660 2.574 0.873 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.271 1.138 0.077 1.00 0.00 H new ATOM 310 N ARG A 23 3.971 1.222 2.444 1.00 0.00 N ATOM 311 CA ARG A 23 2.824 0.533 3.075 1.00 0.00 C ATOM 312 C ARG A 23 1.631 1.546 3.186 1.00 0.00 C ATOM 313 O ARG A 23 1.828 2.649 3.725 1.00 0.00 O ATOM 314 CB ARG A 23 3.256 0.010 4.471 1.00 0.00 C ATOM 315 CG ARG A 23 4.121 -1.262 4.533 1.00 0.00 C ATOM 316 CD ARG A 23 3.406 -2.543 4.062 1.00 0.00 C ATOM 317 NE ARG A 23 4.276 -3.752 4.221 1.00 0.00 N ATOM 318 CZ ARG A 23 5.180 -4.248 3.470 1.00 0.00 C ATOM 319 NH1 ARG A 23 5.543 -3.704 2.313 1.00 0.00 N ATOM 320 NH2 ARG A 23 5.787 -5.353 3.862 1.00 0.00 N ATOM 0 H ARG A 23 4.260 2.067 2.936 1.00 0.00 H new ATOM 0 HA ARG A 23 2.501 -0.319 2.477 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.802 0.809 4.972 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.353 -0.172 5.053 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.011 -1.112 3.921 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.460 -1.406 5.559 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.487 -2.678 4.633 1.00 0.00 H new ATOM 0 HD3 ARG A 23 3.119 -2.436 3.016 1.00 0.00 H new ATOM 0 HE ARG A 23 4.117 -4.272 5.084 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.092 -2.849 1.988 1.00 0.00 H new ATOM 0 HH12 ARG A 23 6.272 -4.142 1.750 1.00 0.00 H new ATOM 0 HH21 ARG A 23 5.530 -5.790 4.747 1.00 0.00 H new ATOM 0 HH22 ARG A 23 6.513 -5.770 3.280 1.00 0.00 H new ATOM 333 N PRO A 24 0.386 1.221 2.712 1.00 0.00 N ATOM 334 CA PRO A 24 -0.775 2.145 2.765 1.00 0.00 C ATOM 335 C PRO A 24 -1.424 2.254 4.181 1.00 0.00 C ATOM 336 O PRO A 24 -0.938 1.687 5.169 1.00 0.00 O ATOM 337 CB PRO A 24 -1.703 1.538 1.686 1.00 0.00 C ATOM 338 CG PRO A 24 -1.437 0.035 1.739 1.00 0.00 C ATOM 339 CD PRO A 24 0.062 -0.042 2.012 1.00 0.00 C ATOM 0 HA PRO A 24 -0.518 3.187 2.573 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.749 1.762 1.894 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.480 1.944 0.699 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -2.015 -0.449 2.526 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.702 -0.454 0.802 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.308 -0.908 2.626 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.628 -0.137 1.085 1.00 0.00 H new ATOM 347 N CYS A 25 -2.525 3.019 4.247 1.00 0.00 N ATOM 348 CA CYS A 25 -3.258 3.274 5.509 1.00 0.00 C ATOM 349 C CYS A 25 -4.760 2.913 5.330 1.00 0.00 C ATOM 350 O CYS A 25 -5.377 3.066 4.271 1.00 0.00 O ATOM 351 CB CYS A 25 -3.073 4.764 5.902 1.00 0.00 C ATOM 352 SG CYS A 25 -1.845 4.832 7.193 1.00 0.00 S ATOM 0 H CYS A 25 -2.935 3.479 3.434 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.863 2.650 6.310 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.755 5.351 5.040 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.016 5.189 6.247 1.00 0.00 H new ATOM 357 N ARG A 26 -5.321 2.423 6.448 1.00 0.00 N ATOM 358 CA ARG A 26 -6.771 2.201 6.638 1.00 0.00 C ATOM 359 C ARG A 26 -7.104 3.085 7.866 1.00 0.00 C ATOM 360 O ARG A 26 -6.519 2.923 8.949 1.00 0.00 O ATOM 361 CB ARG A 26 -7.088 0.697 6.868 1.00 0.00 C ATOM 362 CG ARG A 26 -8.577 0.301 6.736 1.00 0.00 C ATOM 363 CD ARG A 26 -9.069 0.241 5.276 1.00 0.00 C ATOM 364 NE ARG A 26 -10.491 -0.167 5.189 1.00 0.00 N ATOM 365 CZ ARG A 26 -11.198 -0.223 4.043 1.00 0.00 C ATOM 366 NH1 ARG A 26 -10.705 0.095 2.846 1.00 0.00 N ATOM 367 NH2 ARG A 26 -12.456 -0.617 4.108 1.00 0.00 N ATOM 0 H ARG A 26 -4.769 2.163 7.266 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.372 2.466 5.768 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.510 0.109 6.155 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.744 0.420 7.864 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.729 -0.672 7.203 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.186 1.018 7.287 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.942 1.218 4.810 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.454 -0.462 4.714 1.00 0.00 H new ATOM 0 HE ARG A 26 -10.967 -0.423 6.054 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.737 0.403 2.759 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -11.296 0.030 2.017 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -12.866 -0.868 5.008 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -13.018 -0.670 3.259 1.00 0.00 H new ATOM 380 N CYS A 27 -8.020 4.056 7.699 1.00 0.00 N ATOM 381 CA CYS A 27 -8.196 5.100 8.736 1.00 0.00 C ATOM 382 C CYS A 27 -8.973 4.579 9.993 1.00 0.00 C ATOM 383 O CYS A 27 -9.565 3.493 10.016 1.00 0.00 O ATOM 384 CB CYS A 27 -8.960 6.290 8.120 1.00 0.00 C ATOM 385 SG CYS A 27 -8.107 6.948 6.682 1.00 0.00 S ATOM 0 H CYS A 27 -8.632 4.144 6.888 1.00 0.00 H new ATOM 0 HA CYS A 27 -7.204 5.402 9.073 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.963 5.972 7.835 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.075 7.075 8.867 1.00 0.00 H new ATOM 390 N SER A 28 -8.929 5.409 11.052 1.00 0.00 N ATOM 391 CA SER A 28 -9.497 5.097 12.390 1.00 0.00 C ATOM 392 C SER A 28 -11.066 5.101 12.407 1.00 0.00 C ATOM 393 O SER A 28 -11.762 5.015 11.389 1.00 0.00 O ATOM 394 CB SER A 28 -8.834 6.154 13.330 1.00 0.00 C ATOM 395 OG SER A 28 -8.883 5.730 14.687 1.00 0.00 O ATOM 0 H SER A 28 -8.493 6.330 11.008 1.00 0.00 H new ATOM 0 HA SER A 28 -9.276 4.081 12.718 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.798 6.312 13.032 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.345 7.111 13.225 1.00 0.00 H new ATOM 0 HG SER A 28 -8.461 6.407 15.257 1.00 0.00 H new ATOM 401 N MET A 29 -11.582 5.130 13.635 1.00 0.00 N ATOM 402 CA MET A 29 -13.022 4.929 13.985 1.00 0.00 C ATOM 403 C MET A 29 -13.986 6.040 13.474 1.00 0.00 C ATOM 404 O MET A 29 -15.075 5.746 12.975 1.00 0.00 O ATOM 405 CB MET A 29 -13.071 4.838 15.536 1.00 0.00 C ATOM 406 CG MET A 29 -12.678 6.031 16.433 1.00 0.00 C ATOM 407 SD MET A 29 -12.595 5.492 18.153 1.00 0.00 S ATOM 408 CE MET A 29 -12.218 7.058 18.968 1.00 0.00 C ATOM 0 H MET A 29 -11.002 5.299 14.457 1.00 0.00 H new ATOM 0 HA MET A 29 -13.379 4.027 13.487 1.00 0.00 H new ATOM 0 HB2 MET A 29 -14.092 4.565 15.804 1.00 0.00 H new ATOM 0 HB3 MET A 29 -12.432 4.003 15.823 1.00 0.00 H new ATOM 0 HG2 MET A 29 -11.714 6.432 16.120 1.00 0.00 H new ATOM 0 HG3 MET A 29 -13.407 6.834 16.328 1.00 0.00 H new ATOM 0 HE1 MET A 29 -12.133 6.898 20.043 1.00 0.00 H new ATOM 0 HE2 MET A 29 -11.276 7.450 18.584 1.00 0.00 H new ATOM 0 HE3 MET A 29 -13.017 7.773 18.770 1.00 0.00 H new ATOM 418 N ILE A 30 -13.544 7.295 13.599 1.00 0.00 N ATOM 419 CA ILE A 30 -14.262 8.492 13.056 1.00 0.00 C ATOM 420 C ILE A 30 -14.075 8.518 11.498 1.00 0.00 C ATOM 421 O ILE A 30 -15.074 8.527 10.773 1.00 0.00 O ATOM 422 CB ILE A 30 -13.714 9.800 13.765 1.00 0.00 C ATOM 423 CG1 ILE A 30 -14.106 9.827 15.278 1.00 0.00 C ATOM 424 CG2 ILE A 30 -14.304 11.084 13.110 1.00 0.00 C ATOM 425 CD1 ILE A 30 -13.327 10.831 16.145 1.00 0.00 C ATOM 0 H ILE A 30 -12.675 7.529 14.079 1.00 0.00 H new ATOM 0 HA ILE A 30 -15.331 8.444 13.263 1.00 0.00 H new ATOM 0 HB ILE A 30 -12.630 9.781 13.654 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -15.169 10.054 15.356 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -13.962 8.828 15.691 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -13.910 11.965 13.617 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -14.025 11.116 12.057 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -15.390 11.071 13.197 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -13.676 10.769 17.176 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -12.263 10.596 16.107 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -13.489 11.841 15.767 1.00 0.00 H new ATOM 437 N GLY A 31 -12.823 8.554 11.015 1.00 0.00 N ATOM 438 CA GLY A 31 -12.521 8.799 9.583 1.00 0.00 C ATOM 439 C GLY A 31 -11.249 9.634 9.345 1.00 0.00 C ATOM 440 O GLY A 31 -10.394 9.238 8.550 1.00 0.00 O ATOM 0 H GLY A 31 -11.994 8.416 11.594 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.414 7.840 9.076 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.369 9.309 9.126 1.00 0.00 H new ATOM 444 N THR A 32 -11.144 10.790 10.024 1.00 0.00 N ATOM 445 CA THR A 32 -9.905 11.621 10.018 1.00 0.00 C ATOM 446 C THR A 32 -8.936 11.114 11.131 1.00 0.00 C ATOM 447 O THR A 32 -9.334 10.487 12.120 1.00 0.00 O ATOM 448 CB THR A 32 -10.224 13.129 10.274 1.00 0.00 C ATOM 449 OG1 THR A 32 -10.980 13.294 11.474 1.00 0.00 O ATOM 450 CG2 THR A 32 -11.040 13.765 9.132 1.00 0.00 C ATOM 0 H THR A 32 -11.899 11.179 10.588 1.00 0.00 H new ATOM 0 HA THR A 32 -9.443 11.528 9.035 1.00 0.00 H new ATOM 0 HB THR A 32 -9.256 13.624 10.347 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.167 14.246 11.615 1.00 0.00 H new ATOM 0 HG21 THR A 32 -11.233 14.813 9.362 1.00 0.00 H new ATOM 0 HG22 THR A 32 -10.478 13.696 8.201 1.00 0.00 H new ATOM 0 HG23 THR A 32 -11.987 13.237 9.024 1.00 0.00 H new ATOM 458 N ASN A 33 -7.633 11.402 10.913 1.00 0.00 N ATOM 459 CA ASN A 33 -6.471 10.863 11.691 1.00 0.00 C ATOM 460 C ASN A 33 -6.406 9.323 11.444 1.00 0.00 C ATOM 461 O ASN A 33 -6.730 8.503 12.308 1.00 0.00 O ATOM 462 CB ASN A 33 -6.571 11.188 13.220 1.00 0.00 C ATOM 463 CG ASN A 33 -6.479 12.685 13.577 1.00 0.00 C ATOM 464 OD1 ASN A 33 -7.488 13.387 13.644 1.00 0.00 O ATOM 465 ND2 ASN A 33 -5.281 13.201 13.810 1.00 0.00 N ATOM 0 H ASN A 33 -7.341 12.036 10.169 1.00 0.00 H new ATOM 0 HA ASN A 33 -5.555 11.345 11.348 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -7.516 10.798 13.598 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -5.775 10.656 13.742 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -5.189 14.189 14.048 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.451 12.611 13.752 1.00 0.00 H new ATOM 472 N CYS A 34 -5.971 8.963 10.220 1.00 0.00 N ATOM 473 CA CYS A 34 -5.894 7.545 9.767 1.00 0.00 C ATOM 474 C CYS A 34 -4.797 6.740 10.534 1.00 0.00 C ATOM 475 O CYS A 34 -3.964 7.319 11.241 1.00 0.00 O ATOM 476 CB CYS A 34 -5.581 7.541 8.254 1.00 0.00 C ATOM 477 SG CYS A 34 -6.896 8.375 7.357 1.00 0.00 S ATOM 0 H CYS A 34 -5.664 9.635 9.517 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.848 7.060 9.973 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.629 8.039 8.069 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -5.479 6.516 7.897 1.00 0.00 H new ATOM 482 N GLU A 35 -4.797 5.395 10.390 1.00 0.00 N ATOM 483 CA GLU A 35 -3.653 4.564 10.899 1.00 0.00 C ATOM 484 C GLU A 35 -3.157 3.603 9.768 1.00 0.00 C ATOM 485 O GLU A 35 -3.753 3.474 8.699 1.00 0.00 O ATOM 486 CB GLU A 35 -4.041 3.712 12.146 1.00 0.00 C ATOM 487 CG GLU A 35 -4.999 4.299 13.206 1.00 0.00 C ATOM 488 CD GLU A 35 -5.192 3.354 14.394 1.00 0.00 C ATOM 489 OE1 GLU A 35 -4.420 3.303 15.351 1.00 0.00 O ATOM 490 OE2 GLU A 35 -6.311 2.572 14.259 1.00 0.00 O ATOM 0 H GLU A 35 -5.544 4.864 9.943 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.865 5.255 11.197 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.486 2.786 11.782 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.117 3.442 12.656 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -4.606 5.252 13.561 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -5.966 4.505 12.746 1.00 0.00 H new ATOM 498 N CYS A 36 -2.027 2.925 10.032 1.00 0.00 N ATOM 499 CA CYS A 36 -1.274 2.116 9.023 1.00 0.00 C ATOM 500 C CYS A 36 -1.831 0.666 8.991 1.00 0.00 C ATOM 501 O CYS A 36 -2.582 0.225 9.871 1.00 0.00 O ATOM 502 CB CYS A 36 0.249 2.166 9.393 1.00 0.00 C ATOM 503 SG CYS A 36 0.985 3.487 8.442 1.00 0.00 S ATOM 0 H CYS A 36 -1.596 2.915 10.956 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.398 2.523 8.019 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.379 2.343 10.461 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.731 1.215 9.166 1.00 0.00 H new ATOM 508 N THR A 37 -1.504 -0.067 7.912 1.00 0.00 N ATOM 509 CA THR A 37 -1.973 -1.471 7.751 1.00 0.00 C ATOM 510 C THR A 37 -0.863 -2.318 7.025 1.00 0.00 C ATOM 511 O THR A 37 -0.209 -1.819 6.099 1.00 0.00 O ATOM 512 CB THR A 37 -3.334 -1.493 6.972 1.00 0.00 C ATOM 513 OG1 THR A 37 -3.738 -2.837 6.733 1.00 0.00 O ATOM 514 CG2 THR A 37 -3.334 -0.817 5.584 1.00 0.00 C ATOM 0 H THR A 37 -0.926 0.275 7.144 1.00 0.00 H new ATOM 0 HA THR A 37 -2.148 -1.920 8.728 1.00 0.00 H new ATOM 0 HB THR A 37 -4.002 -0.930 7.624 1.00 0.00 H new ATOM 0 HG1 THR A 37 -4.589 -2.841 6.248 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.327 -0.894 5.142 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.065 0.234 5.691 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.609 -1.313 4.938 1.00 0.00 H new