USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 226 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 4 HIS : no HD1:sc= -2.45 K(o=-2.5,f=-3) USER MOD Set 1.2: A 5 TYR OH : rot 180:sc=-0.00149 USER MOD Set 2.1: A 2 GLN : amide:sc= -2.25! K(o=-2.3!,f=0.26) USER MOD Set 2.2: A 13 TYR OH : rot -163:sc= -0.037 USER MOD Single : A 7 GLN : amide:sc= -1.79 K(o=-1.8,f=-1.3) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -169:sc= -1.91 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -2.49! K(o=-2.5!,f=-1.6) USER MOD Single : A 29 ASN : amide:sc= -0.0118 K(o=-0.012,f=-0.6) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 130:sc= -0.178 USER MOD Single : A 33 SER OG : rot 76:sc= 0.0217 USER MOD Single : A 34 GLN : amide:sc= -1.35 K(o=-1.3,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 15 N GLN A 2 -6.431 3.637 0.067 1.00 0.00 N ATOM 16 CA GLN A 2 -6.448 3.754 -1.406 1.00 0.00 C ATOM 17 C GLN A 2 -7.313 2.718 -2.121 1.00 0.00 C ATOM 18 O GLN A 2 -8.507 2.872 -2.330 1.00 0.00 O ATOM 19 CB GLN A 2 -5.025 3.636 -2.036 1.00 0.00 C ATOM 20 CG GLN A 2 -4.090 2.663 -1.266 1.00 0.00 C ATOM 21 CD GLN A 2 -3.250 3.359 -0.207 1.00 0.00 C ATOM 22 OE1 GLN A 2 -2.370 2.769 0.404 1.00 0.00 O ATOM 23 NE2 GLN A 2 -3.535 4.645 0.027 1.00 0.00 N ATOM 0 HA GLN A 2 -6.873 4.747 -1.555 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -5.119 3.298 -3.068 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.565 4.624 -2.065 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -4.692 1.888 -0.792 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.430 2.165 -1.976 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.275 5.107 -0.501 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.012 5.163 0.733 1.00 0.00 H new ATOM 32 N SER A 3 -6.711 1.599 -2.534 1.00 0.00 N ATOM 33 CA SER A 3 -7.377 0.653 -3.394 1.00 0.00 C ATOM 34 C SER A 3 -6.718 -0.669 -3.188 1.00 0.00 C ATOM 35 O SER A 3 -5.716 -0.788 -2.483 1.00 0.00 O ATOM 36 CB SER A 3 -7.284 0.934 -4.920 1.00 0.00 C ATOM 0 H SER A 3 -5.759 1.337 -2.278 1.00 0.00 H new ATOM 0 HA SER A 3 -8.432 0.707 -3.124 1.00 0.00 H new ATOM 41 N HIS A 4 -7.271 -1.710 -3.827 1.00 0.00 N ATOM 42 CA HIS A 4 -6.646 -3.009 -3.839 1.00 0.00 C ATOM 43 C HIS A 4 -5.464 -2.954 -4.775 1.00 0.00 C ATOM 44 O HIS A 4 -5.590 -2.472 -5.893 1.00 0.00 O ATOM 45 CB HIS A 4 -7.620 -4.106 -4.327 1.00 0.00 C ATOM 46 CG HIS A 4 -7.150 -5.510 -4.047 1.00 0.00 C ATOM 47 ND1 HIS A 4 -7.964 -6.593 -4.243 1.00 0.00 N ATOM 48 CD2 HIS A 4 -6.028 -5.967 -3.439 1.00 0.00 C ATOM 49 CE1 HIS A 4 -7.365 -7.671 -3.756 1.00 0.00 C ATOM 50 NE2 HIS A 4 -6.198 -7.311 -3.257 1.00 0.00 N ATOM 0 H HIS A 4 -8.152 -1.661 -4.339 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.339 -3.259 -2.823 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.589 -3.956 -3.850 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -7.772 -3.992 -5.400 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.166 -5.382 -3.154 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.765 -8.674 -3.766 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.529 -7.936 -2.807 1.00 0.00 H new ATOM 59 N TYR A 5 -4.300 -3.396 -4.292 1.00 0.00 N ATOM 60 CA TYR A 5 -3.042 -3.494 -4.998 1.00 0.00 C ATOM 61 C TYR A 5 -2.346 -2.149 -5.095 1.00 0.00 C ATOM 62 O TYR A 5 -1.337 -1.992 -5.775 1.00 0.00 O ATOM 63 CB TYR A 5 -3.134 -4.199 -6.375 1.00 0.00 C ATOM 64 CG TYR A 5 -3.847 -5.518 -6.250 1.00 0.00 C ATOM 65 CD1 TYR A 5 -3.253 -6.628 -5.619 1.00 0.00 C ATOM 66 CD2 TYR A 5 -5.129 -5.656 -6.804 1.00 0.00 C ATOM 67 CE1 TYR A 5 -3.927 -7.859 -5.568 1.00 0.00 C ATOM 68 CE2 TYR A 5 -5.808 -6.876 -6.739 1.00 0.00 C ATOM 69 CZ TYR A 5 -5.204 -7.979 -6.132 1.00 0.00 C ATOM 70 OH TYR A 5 -5.929 -9.182 -6.033 1.00 0.00 O ATOM 0 H TYR A 5 -4.218 -3.715 -3.327 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.423 -4.151 -4.387 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.663 -3.560 -7.082 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.133 -4.358 -6.776 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.274 -6.532 -5.172 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.596 -4.810 -7.286 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.462 -8.711 -5.095 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.799 -6.966 -7.158 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.794 -9.080 -6.481 1.00 0.00 H new ATOM 80 N GLY A 6 -2.840 -1.143 -4.346 1.00 0.00 N ATOM 81 CA GLY A 6 -2.134 0.113 -4.155 1.00 0.00 C ATOM 82 C GLY A 6 -0.874 -0.043 -3.354 1.00 0.00 C ATOM 83 O GLY A 6 -0.573 -1.101 -2.810 1.00 0.00 O ATOM 0 H GLY A 6 -3.737 -1.190 -3.863 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.890 0.539 -5.128 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.793 0.822 -3.653 1.00 0.00 H new ATOM 87 N GLN A 7 -0.117 1.041 -3.227 1.00 0.00 N ATOM 88 CA GLN A 7 1.014 1.094 -2.343 1.00 0.00 C ATOM 89 C GLN A 7 0.614 1.854 -1.099 1.00 0.00 C ATOM 90 O GLN A 7 -0.116 2.830 -1.211 1.00 0.00 O ATOM 91 CB GLN A 7 2.187 1.784 -3.060 1.00 0.00 C ATOM 92 CG GLN A 7 3.387 2.047 -2.136 1.00 0.00 C ATOM 93 CD GLN A 7 4.645 2.332 -2.936 1.00 0.00 C ATOM 94 OE1 GLN A 7 4.655 2.585 -4.137 1.00 0.00 O ATOM 95 NE2 GLN A 7 5.793 2.260 -2.232 1.00 0.00 N ATOM 0 H GLN A 7 -0.281 1.906 -3.742 1.00 0.00 H new ATOM 0 HA GLN A 7 1.332 0.091 -2.059 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.509 1.164 -3.897 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.844 2.730 -3.478 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.168 2.893 -1.484 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.550 1.182 -1.493 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.767 2.049 -1.234 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.687 2.417 -2.697 1.00 0.00 H new ATOM 104 N CYS A 8 1.044 1.417 0.102 1.00 0.00 N ATOM 105 CA CYS A 8 0.761 2.151 1.338 1.00 0.00 C ATOM 106 C CYS A 8 2.027 2.553 2.064 1.00 0.00 C ATOM 107 O CYS A 8 2.025 3.468 2.882 1.00 0.00 O ATOM 108 CB CYS A 8 -0.172 1.302 2.266 1.00 0.00 C ATOM 109 SG CYS A 8 0.248 1.082 4.036 1.00 0.00 S ATOM 0 H CYS A 8 1.585 0.563 0.235 1.00 0.00 H new ATOM 0 HA CYS A 8 0.247 3.073 1.067 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.165 1.748 2.222 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.249 0.308 1.825 1.00 0.00 H new ATOM 114 N GLY A 9 3.154 1.887 1.779 1.00 0.00 N ATOM 115 CA GLY A 9 4.381 2.092 2.531 1.00 0.00 C ATOM 116 C GLY A 9 5.525 2.063 1.585 1.00 0.00 C ATOM 117 O GLY A 9 5.886 1.062 0.993 1.00 0.00 O ATOM 0 H GLY A 9 3.233 1.201 1.028 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.348 3.047 3.056 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.496 1.316 3.288 1.00 0.00 H new ATOM 121 N GLY A 10 6.178 3.179 1.345 1.00 0.00 N ATOM 122 CA GLY A 10 7.425 3.107 0.631 1.00 0.00 C ATOM 123 C GLY A 10 7.997 4.448 0.722 1.00 0.00 C ATOM 124 O GLY A 10 7.395 5.359 1.274 1.00 0.00 O ATOM 0 H GLY A 10 5.878 4.113 1.623 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.090 2.365 1.073 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.268 2.816 -0.408 1.00 0.00 H new ATOM 128 N ILE A 11 9.176 4.614 0.142 1.00 0.00 N ATOM 129 CA ILE A 11 9.910 5.856 0.254 1.00 0.00 C ATOM 130 C ILE A 11 9.516 6.784 -0.885 1.00 0.00 C ATOM 131 O ILE A 11 9.816 7.972 -0.908 1.00 0.00 O ATOM 132 CB ILE A 11 11.408 5.541 0.240 1.00 0.00 C ATOM 133 CG1 ILE A 11 12.115 5.640 -1.146 1.00 0.00 C ATOM 134 CG2 ILE A 11 11.643 4.162 0.905 1.00 0.00 C ATOM 135 CD1 ILE A 11 11.534 4.798 -2.302 1.00 0.00 C ATOM 0 H ILE A 11 9.643 3.897 -0.413 1.00 0.00 H new ATOM 0 HA ILE A 11 9.672 6.364 1.189 1.00 0.00 H new ATOM 0 HB ILE A 11 11.885 6.334 0.816 1.00 0.00 H new ATOM 0 HG12 ILE A 11 12.107 6.686 -1.454 1.00 0.00 H new ATOM 0 HG13 ILE A 11 13.159 5.355 -1.013 1.00 0.00 H new ATOM 0 HG21 ILE A 11 12.708 3.932 0.898 1.00 0.00 H new ATOM 0 HG22 ILE A 11 11.284 4.188 1.934 1.00 0.00 H new ATOM 0 HG23 ILE A 11 11.102 3.394 0.352 1.00 0.00 H new ATOM 0 HD11 ILE A 11 12.123 4.964 -3.204 1.00 0.00 H new ATOM 0 HD12 ILE A 11 11.568 3.742 -2.036 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.501 5.093 -2.484 1.00 0.00 H new ATOM 147 N GLY A 12 8.787 6.214 -1.863 1.00 0.00 N ATOM 148 CA GLY A 12 8.400 6.820 -3.127 1.00 0.00 C ATOM 149 C GLY A 12 6.920 6.804 -3.202 1.00 0.00 C ATOM 150 O GLY A 12 6.322 6.622 -4.256 1.00 0.00 O ATOM 0 H GLY A 12 8.437 5.260 -1.775 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.775 7.841 -3.192 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.831 6.269 -3.963 1.00 0.00 H new ATOM 154 N TYR A 13 6.298 6.933 -2.029 1.00 0.00 N ATOM 155 CA TYR A 13 4.883 6.859 -1.877 1.00 0.00 C ATOM 156 C TYR A 13 4.374 8.077 -1.121 1.00 0.00 C ATOM 157 O TYR A 13 4.706 8.307 0.038 1.00 0.00 O ATOM 158 CB TYR A 13 4.542 5.531 -1.166 1.00 0.00 C ATOM 159 CG TYR A 13 3.074 5.455 -0.982 1.00 0.00 C ATOM 160 CD1 TYR A 13 2.260 5.481 -2.124 1.00 0.00 C ATOM 161 CD2 TYR A 13 2.502 5.472 0.297 1.00 0.00 C ATOM 162 CE1 TYR A 13 0.882 5.600 -1.991 1.00 0.00 C ATOM 163 CE2 TYR A 13 1.114 5.565 0.430 1.00 0.00 C ATOM 164 CZ TYR A 13 0.329 5.652 -0.721 1.00 0.00 C ATOM 165 OH TYR A 13 -1.045 5.567 -0.654 1.00 0.00 O ATOM 0 H TYR A 13 6.794 7.095 -1.152 1.00 0.00 H new ATOM 0 HA TYR A 13 4.384 6.867 -2.846 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.893 4.685 -1.757 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.047 5.478 -0.202 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.704 5.409 -3.106 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.130 5.414 1.174 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.250 5.651 -2.865 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.656 5.569 1.408 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.349 5.871 0.227 1.00 0.00 H new ATOM 175 N SER A 14 3.532 8.881 -1.782 1.00 0.00 N ATOM 176 CA SER A 14 2.962 10.093 -1.227 1.00 0.00 C ATOM 177 C SER A 14 1.453 10.061 -1.288 1.00 0.00 C ATOM 178 O SER A 14 0.811 10.816 -2.015 1.00 0.00 O ATOM 179 CB SER A 14 3.531 11.378 -1.898 1.00 0.00 C ATOM 180 OG SER A 14 3.746 11.218 -3.304 1.00 0.00 O ATOM 0 H SER A 14 3.228 8.694 -2.737 1.00 0.00 H new ATOM 0 HA SER A 14 3.257 10.132 -0.178 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.841 12.206 -1.732 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.472 11.647 -1.419 1.00 0.00 H new ATOM 0 HG SER A 14 4.101 12.051 -3.678 1.00 0.00 H new ATOM 186 N GLY A 15 0.831 9.155 -0.509 1.00 0.00 N ATOM 187 CA GLY A 15 -0.616 9.054 -0.432 1.00 0.00 C ATOM 188 C GLY A 15 -1.052 8.469 0.886 1.00 0.00 C ATOM 189 O GLY A 15 -0.222 8.264 1.771 1.00 0.00 O ATOM 0 H GLY A 15 1.326 8.482 0.077 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.059 10.042 -0.559 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.984 8.432 -1.248 1.00 0.00 H new ATOM 193 N PRO A 16 -2.345 8.206 1.083 1.00 0.00 N ATOM 194 CA PRO A 16 -2.883 7.549 2.273 1.00 0.00 C ATOM 195 C PRO A 16 -2.113 6.339 2.805 1.00 0.00 C ATOM 196 O PRO A 16 -1.907 5.378 2.082 1.00 0.00 O ATOM 197 CB PRO A 16 -4.346 7.214 1.910 1.00 0.00 C ATOM 198 CG PRO A 16 -4.614 7.809 0.510 1.00 0.00 C ATOM 199 CD PRO A 16 -3.401 8.674 0.184 1.00 0.00 C ATOM 0 HA PRO A 16 -2.791 8.226 3.123 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.505 6.136 1.907 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.032 7.635 2.645 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.742 7.020 -0.232 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.529 8.402 0.506 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.107 8.564 -0.860 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.616 9.730 0.345 1.00 0.00 H new ATOM 207 N THR A 17 -1.749 6.285 4.089 1.00 0.00 N ATOM 208 CA THR A 17 -0.860 5.235 4.609 1.00 0.00 C ATOM 209 C THR A 17 -1.623 4.005 5.064 1.00 0.00 C ATOM 210 O THR A 17 -1.313 3.325 6.035 1.00 0.00 O ATOM 211 CB THR A 17 -0.006 5.786 5.735 1.00 0.00 C ATOM 212 OG1 THR A 17 0.558 7.018 5.307 1.00 0.00 O ATOM 213 CG2 THR A 17 1.128 4.832 6.143 1.00 0.00 C ATOM 0 H THR A 17 -2.056 6.957 4.792 1.00 0.00 H new ATOM 0 HA THR A 17 -0.213 4.918 3.791 1.00 0.00 H new ATOM 0 HB THR A 17 -0.647 5.917 6.607 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.113 7.390 6.024 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.706 5.279 6.952 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.704 3.886 6.479 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.779 4.654 5.287 1.00 0.00 H new ATOM 221 N VAL A 18 -2.722 3.686 4.376 1.00 0.00 N ATOM 222 CA VAL A 18 -3.587 2.606 4.790 1.00 0.00 C ATOM 223 C VAL A 18 -4.132 2.042 3.498 1.00 0.00 C ATOM 224 O VAL A 18 -4.401 2.746 2.530 1.00 0.00 O ATOM 225 CB VAL A 18 -4.737 3.048 5.716 1.00 0.00 C ATOM 226 CG1 VAL A 18 -5.441 1.829 6.355 1.00 0.00 C ATOM 227 CG2 VAL A 18 -4.245 3.950 6.863 1.00 0.00 C ATOM 0 H VAL A 18 -3.025 4.168 3.530 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.030 1.881 5.383 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.429 3.603 5.084 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.247 2.173 7.003 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.852 1.193 5.570 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.721 1.260 6.943 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.090 4.236 7.489 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.515 3.408 7.464 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.781 4.845 6.449 1.00 0.00 H new ATOM 237 N CYS A 19 -4.344 0.740 3.428 1.00 0.00 N ATOM 238 CA CYS A 19 -4.845 0.074 2.252 1.00 0.00 C ATOM 239 C CYS A 19 -6.352 0.080 2.267 1.00 0.00 C ATOM 240 O CYS A 19 -6.906 0.228 3.339 1.00 0.00 O ATOM 241 CB CYS A 19 -4.239 -1.318 2.317 1.00 0.00 C ATOM 242 SG CYS A 19 -2.472 -1.149 2.026 1.00 0.00 S ATOM 0 H CYS A 19 -4.167 0.107 4.208 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.572 0.559 1.315 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.426 -1.773 3.290 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.691 -1.969 1.568 1.00 0.00 H new ATOM 247 N ALA A 20 -7.042 0.013 1.095 1.00 0.00 N ATOM 248 CA ALA A 20 -8.499 -0.030 0.915 1.00 0.00 C ATOM 249 C ALA A 20 -9.347 -0.605 2.041 1.00 0.00 C ATOM 250 O ALA A 20 -8.912 -1.390 2.861 1.00 0.00 O ATOM 251 CB ALA A 20 -8.901 -0.796 -0.363 1.00 0.00 C ATOM 0 H ALA A 20 -6.553 -0.014 0.200 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.719 1.037 0.872 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.987 -0.803 -0.457 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.465 -0.306 -1.233 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.535 -1.821 -0.303 1.00 0.00 H new ATOM 257 N SER A 21 -10.643 -0.279 2.118 1.00 0.00 N ATOM 258 CA SER A 21 -11.445 -0.706 3.265 1.00 0.00 C ATOM 259 C SER A 21 -11.800 -2.189 3.265 1.00 0.00 C ATOM 260 O SER A 21 -12.522 -2.679 4.123 1.00 0.00 O ATOM 261 CB SER A 21 -12.712 0.174 3.403 1.00 0.00 C ATOM 262 OG SER A 21 -12.509 1.134 4.439 1.00 0.00 O ATOM 0 H SER A 21 -11.147 0.265 1.418 1.00 0.00 H new ATOM 0 HA SER A 21 -10.811 -0.564 4.141 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.923 0.679 2.460 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.577 -0.448 3.632 1.00 0.00 H new ATOM 0 HG SER A 21 -13.309 1.694 4.528 1.00 0.00 H new ATOM 268 N GLY A 22 -11.216 -2.915 2.298 1.00 0.00 N ATOM 269 CA GLY A 22 -11.177 -4.355 2.155 1.00 0.00 C ATOM 270 C GLY A 22 -9.772 -4.856 1.932 1.00 0.00 C ATOM 271 O GLY A 22 -9.603 -6.027 1.626 1.00 0.00 O ATOM 0 H GLY A 22 -10.719 -2.455 1.535 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.592 -4.821 3.049 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.807 -4.655 1.318 1.00 0.00 H new ATOM 275 N THR A 23 -8.740 -3.980 1.997 1.00 0.00 N ATOM 276 CA THR A 23 -7.347 -4.355 1.764 1.00 0.00 C ATOM 277 C THR A 23 -6.427 -3.935 2.908 1.00 0.00 C ATOM 278 O THR A 23 -6.603 -2.904 3.551 1.00 0.00 O ATOM 279 CB THR A 23 -6.729 -3.918 0.417 1.00 0.00 C ATOM 280 OG1 THR A 23 -6.508 -2.544 0.173 1.00 0.00 O ATOM 281 CG2 THR A 23 -7.535 -4.409 -0.778 1.00 0.00 C ATOM 0 H THR A 23 -8.864 -2.991 2.215 1.00 0.00 H new ATOM 0 HA THR A 23 -7.413 -5.442 1.715 1.00 0.00 H new ATOM 0 HB THR A 23 -5.749 -4.383 0.526 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.285 -2.411 -0.772 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.059 -4.075 -1.700 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.578 -5.498 -0.765 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.546 -4.006 -0.725 1.00 0.00 H new ATOM 289 N THR A 24 -5.374 -4.720 3.188 1.00 0.00 N ATOM 290 CA THR A 24 -4.453 -4.523 4.314 1.00 0.00 C ATOM 291 C THR A 24 -3.082 -4.149 3.798 1.00 0.00 C ATOM 292 O THR A 24 -2.746 -4.400 2.646 1.00 0.00 O ATOM 293 CB THR A 24 -4.287 -5.749 5.214 1.00 0.00 C ATOM 294 OG1 THR A 24 -5.483 -6.503 5.221 1.00 0.00 O ATOM 295 CG2 THR A 24 -4.062 -5.321 6.670 1.00 0.00 C ATOM 0 H THR A 24 -5.135 -5.532 2.619 1.00 0.00 H new ATOM 0 HA THR A 24 -4.900 -3.730 4.913 1.00 0.00 H new ATOM 0 HB THR A 24 -3.442 -6.321 4.831 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.372 -7.288 5.797 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.946 -6.206 7.296 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.161 -4.710 6.735 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.918 -4.742 7.016 1.00 0.00 H new ATOM 303 N CYS A 25 -2.237 -3.507 4.632 1.00 0.00 N ATOM 304 CA CYS A 25 -0.921 -3.044 4.225 1.00 0.00 C ATOM 305 C CYS A 25 0.130 -4.039 4.633 1.00 0.00 C ATOM 306 O CYS A 25 0.425 -4.213 5.813 1.00 0.00 O ATOM 307 CB CYS A 25 -0.596 -1.661 4.843 1.00 0.00 C ATOM 308 SG CYS A 25 0.867 -0.842 4.135 1.00 0.00 S ATOM 0 H CYS A 25 -2.462 -3.301 5.606 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.925 -2.944 3.140 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.459 -1.008 4.715 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.445 -1.783 5.916 1.00 0.00 H new ATOM 313 N GLN A 26 0.718 -4.729 3.650 1.00 0.00 N ATOM 314 CA GLN A 26 1.717 -5.734 3.918 1.00 0.00 C ATOM 315 C GLN A 26 2.980 -5.253 3.249 1.00 0.00 C ATOM 316 O GLN A 26 3.045 -4.977 2.049 1.00 0.00 O ATOM 317 CB GLN A 26 1.291 -7.144 3.442 1.00 0.00 C ATOM 318 CG GLN A 26 -0.124 -7.536 3.949 1.00 0.00 C ATOM 319 CD GLN A 26 -0.609 -8.863 3.361 1.00 0.00 C ATOM 320 OE1 GLN A 26 0.093 -9.871 3.377 1.00 0.00 O ATOM 321 NE2 GLN A 26 -1.850 -8.881 2.826 1.00 0.00 N ATOM 0 H GLN A 26 0.508 -4.599 2.660 1.00 0.00 H new ATOM 0 HA GLN A 26 1.866 -5.854 4.991 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.306 -7.177 2.353 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.016 -7.878 3.793 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.110 -7.607 5.037 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.831 -6.748 3.690 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.416 -8.033 2.823 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.220 -9.743 2.425 1.00 0.00 H new ATOM 330 N VAL A 27 4.021 -5.059 4.070 1.00 0.00 N ATOM 331 CA VAL A 27 5.329 -4.641 3.629 1.00 0.00 C ATOM 332 C VAL A 27 5.961 -5.647 2.687 1.00 0.00 C ATOM 333 O VAL A 27 5.855 -6.853 2.877 1.00 0.00 O ATOM 334 CB VAL A 27 6.239 -4.301 4.805 1.00 0.00 C ATOM 335 CG1 VAL A 27 7.627 -3.823 4.325 1.00 0.00 C ATOM 336 CG2 VAL A 27 5.559 -3.227 5.683 1.00 0.00 C ATOM 0 H VAL A 27 3.960 -5.195 5.079 1.00 0.00 H new ATOM 0 HA VAL A 27 5.195 -3.723 3.057 1.00 0.00 H new ATOM 0 HB VAL A 27 6.398 -5.202 5.397 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.250 -3.589 5.188 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.100 -4.611 3.739 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.512 -2.931 3.709 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.207 -2.982 6.525 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.381 -2.331 5.089 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.609 -3.610 6.056 1.00 0.00 H new ATOM 346 N LEU A 28 6.623 -5.151 1.631 1.00 0.00 N ATOM 347 CA LEU A 28 7.287 -5.988 0.665 1.00 0.00 C ATOM 348 C LEU A 28 8.766 -5.955 0.990 1.00 0.00 C ATOM 349 O LEU A 28 9.358 -6.894 1.511 1.00 0.00 O ATOM 350 CB LEU A 28 7.031 -5.431 -0.766 1.00 0.00 C ATOM 351 CG LEU A 28 6.288 -6.382 -1.719 1.00 0.00 C ATOM 352 CD1 LEU A 28 6.891 -7.792 -1.691 1.00 0.00 C ATOM 353 CD2 LEU A 28 4.787 -6.380 -1.421 1.00 0.00 C ATOM 0 H LEU A 28 6.703 -4.153 1.437 1.00 0.00 H new ATOM 0 HA LEU A 28 6.913 -7.011 0.701 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.458 -4.508 -0.681 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.990 -5.171 -1.214 1.00 0.00 H new ATOM 0 HG LEU A 28 6.416 -6.016 -2.738 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.341 -8.437 -2.376 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.937 -7.747 -1.996 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.825 -8.196 -0.681 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.279 -7.059 -2.106 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.619 -6.707 -0.395 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.392 -5.372 -1.550 1.00 0.00 H new ATOM 365 N ASN A 29 9.401 -4.809 0.705 1.00 0.00 N ATOM 366 CA ASN A 29 10.830 -4.643 0.782 1.00 0.00 C ATOM 367 C ASN A 29 11.038 -3.390 1.619 1.00 0.00 C ATOM 368 O ASN A 29 10.069 -2.667 1.852 1.00 0.00 O ATOM 369 CB ASN A 29 11.528 -4.481 -0.621 1.00 0.00 C ATOM 370 CG ASN A 29 10.771 -5.099 -1.799 1.00 0.00 C ATOM 371 OD1 ASN A 29 10.250 -6.207 -1.773 1.00 0.00 O ATOM 372 ND2 ASN A 29 10.694 -4.345 -2.922 1.00 0.00 N ATOM 0 H ASN A 29 8.911 -3.964 0.410 1.00 0.00 H new ATOM 0 HA ASN A 29 11.283 -5.535 1.215 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.670 -3.418 -0.818 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.519 -4.931 -0.570 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.203 -4.701 -3.742 1.00 0.00 H new ATOM 0 HD22 ASN A 29 11.127 -3.422 -2.947 1.00 0.00 H new ATOM 379 N PRO A 30 12.238 -3.006 2.045 1.00 0.00 N ATOM 380 CA PRO A 30 12.450 -1.798 2.852 1.00 0.00 C ATOM 381 C PRO A 30 12.276 -0.514 2.041 1.00 0.00 C ATOM 382 O PRO A 30 12.590 0.567 2.523 1.00 0.00 O ATOM 383 CB PRO A 30 13.916 -1.930 3.338 1.00 0.00 C ATOM 384 CG PRO A 30 14.377 -3.352 2.977 1.00 0.00 C ATOM 385 CD PRO A 30 13.465 -3.768 1.832 1.00 0.00 C ATOM 0 HA PRO A 30 11.724 -1.726 3.662 1.00 0.00 H new ATOM 0 HB2 PRO A 30 14.551 -1.184 2.859 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.984 -1.763 4.413 1.00 0.00 H new ATOM 0 HG2 PRO A 30 15.424 -3.365 2.675 1.00 0.00 H new ATOM 0 HG3 PRO A 30 14.281 -4.028 3.827 1.00 0.00 H new ATOM 0 HD2 PRO A 30 13.912 -3.538 0.865 1.00 0.00 H new ATOM 0 HD3 PRO A 30 13.273 -4.841 1.847 1.00 0.00 H new ATOM 393 N TYR A 31 11.755 -0.621 0.811 1.00 0.00 N ATOM 394 CA TYR A 31 11.497 0.472 -0.087 1.00 0.00 C ATOM 395 C TYR A 31 10.091 0.402 -0.686 1.00 0.00 C ATOM 396 O TYR A 31 9.686 1.285 -1.441 1.00 0.00 O ATOM 397 CB TYR A 31 12.588 0.501 -1.201 1.00 0.00 C ATOM 398 CG TYR A 31 13.847 1.147 -0.671 1.00 0.00 C ATOM 399 CD1 TYR A 31 13.973 2.537 -0.777 1.00 0.00 C ATOM 400 CD2 TYR A 31 14.904 0.424 -0.087 1.00 0.00 C ATOM 401 CE1 TYR A 31 15.082 3.215 -0.259 1.00 0.00 C ATOM 402 CE2 TYR A 31 16.031 1.097 0.420 1.00 0.00 C ATOM 403 CZ TYR A 31 16.110 2.491 0.341 1.00 0.00 C ATOM 404 OH TYR A 31 17.228 3.173 0.853 1.00 0.00 O ATOM 0 H TYR A 31 11.496 -1.523 0.412 1.00 0.00 H new ATOM 0 HA TYR A 31 11.544 1.401 0.481 1.00 0.00 H new ATOM 0 HB2 TYR A 31 12.803 -0.513 -1.538 1.00 0.00 H new ATOM 0 HB3 TYR A 31 12.222 1.053 -2.066 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.195 3.100 -1.271 1.00 0.00 H new ATOM 0 HD2 TYR A 31 14.850 -0.653 -0.028 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.141 4.291 -0.324 1.00 0.00 H new ATOM 0 HE2 TYR A 31 16.836 0.536 0.871 1.00 0.00 H new ATOM 0 HH TYR A 31 17.856 2.528 1.240 1.00 0.00 H new ATOM 414 N TYR A 32 9.293 -0.640 -0.358 1.00 0.00 N ATOM 415 CA TYR A 32 7.996 -0.838 -0.984 1.00 0.00 C ATOM 416 C TYR A 32 7.069 -1.687 -0.101 1.00 0.00 C ATOM 417 O TYR A 32 7.506 -2.626 0.558 1.00 0.00 O ATOM 418 CB TYR A 32 8.190 -1.478 -2.396 1.00 0.00 C ATOM 419 CG TYR A 32 6.887 -1.702 -3.110 1.00 0.00 C ATOM 420 CD1 TYR A 32 6.208 -0.617 -3.673 1.00 0.00 C ATOM 421 CD2 TYR A 32 6.331 -2.982 -3.229 1.00 0.00 C ATOM 422 CE1 TYR A 32 4.959 -0.790 -4.279 1.00 0.00 C ATOM 423 CE2 TYR A 32 5.090 -3.170 -3.854 1.00 0.00 C ATOM 424 CZ TYR A 32 4.407 -2.064 -4.380 1.00 0.00 C ATOM 425 OH TYR A 32 3.203 -2.202 -5.089 1.00 0.00 O ATOM 0 H TYR A 32 9.537 -1.346 0.336 1.00 0.00 H new ATOM 0 HA TYR A 32 7.512 0.131 -1.103 1.00 0.00 H new ATOM 0 HB2 TYR A 32 8.825 -0.831 -3.001 1.00 0.00 H new ATOM 0 HB3 TYR A 32 8.712 -2.429 -2.292 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.653 0.366 -3.640 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.864 -3.834 -2.835 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.424 0.064 -4.668 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.663 -4.159 -3.930 1.00 0.00 H new ATOM 0 HH TYR A 32 3.289 -2.928 -5.742 1.00 0.00 H new ATOM 435 N SER A 33 5.758 -1.393 -0.082 1.00 0.00 N ATOM 436 CA SER A 33 4.754 -2.097 0.702 1.00 0.00 C ATOM 437 C SER A 33 3.446 -1.987 -0.036 1.00 0.00 C ATOM 438 O SER A 33 3.038 -0.898 -0.439 1.00 0.00 O ATOM 439 CB SER A 33 4.467 -1.501 2.112 1.00 0.00 C ATOM 440 OG SER A 33 5.654 -1.278 2.872 1.00 0.00 O ATOM 0 H SER A 33 5.364 -0.631 -0.634 1.00 0.00 H new ATOM 0 HA SER A 33 5.144 -3.106 0.835 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.931 -0.559 2.000 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.812 -2.178 2.661 1.00 0.00 H new ATOM 0 HG SER A 33 6.113 -0.480 2.535 1.00 0.00 H new ATOM 446 N GLN A 34 2.744 -3.110 -0.208 1.00 0.00 N ATOM 447 CA GLN A 34 1.549 -3.195 -1.020 1.00 0.00 C ATOM 448 C GLN A 34 0.269 -3.198 -0.202 1.00 0.00 C ATOM 449 O GLN A 34 0.274 -3.222 1.027 1.00 0.00 O ATOM 450 CB GLN A 34 1.605 -4.454 -1.920 1.00 0.00 C ATOM 451 CG GLN A 34 1.535 -4.134 -3.430 1.00 0.00 C ATOM 452 CD GLN A 34 0.616 -5.046 -4.232 1.00 0.00 C ATOM 453 OE1 GLN A 34 0.474 -6.240 -3.993 1.00 0.00 O ATOM 454 NE2 GLN A 34 -0.016 -4.482 -5.278 1.00 0.00 N ATOM 0 H GLN A 34 3.003 -3.996 0.225 1.00 0.00 H new ATOM 0 HA GLN A 34 1.526 -2.296 -1.636 1.00 0.00 H new ATOM 0 HB2 GLN A 34 2.527 -4.998 -1.714 1.00 0.00 H new ATOM 0 HB3 GLN A 34 0.779 -5.116 -1.658 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.201 -3.104 -3.554 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.540 -4.195 -3.848 1.00 0.00 H new ATOM 0 HE21 GLN A 34 0.106 -3.488 -5.472 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -0.617 -5.049 -5.877 1.00 0.00 H new ATOM 463 N CYS A 35 -0.875 -3.169 -0.911 1.00 0.00 N ATOM 464 CA CYS A 35 -2.211 -3.198 -0.351 1.00 0.00 C ATOM 465 C CYS A 35 -3.042 -4.349 -0.873 1.00 0.00 C ATOM 466 O CYS A 35 -3.314 -4.430 -2.066 1.00 0.00 O ATOM 467 CB CYS A 35 -2.978 -1.915 -0.746 1.00 0.00 C ATOM 468 SG CYS A 35 -2.392 -0.462 0.135 1.00 0.00 S ATOM 0 H CYS A 35 -0.878 -3.123 -1.930 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.076 -3.295 0.726 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.876 -1.751 -1.819 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.040 -2.054 -0.544 1.00 0.00 H new ATOM 473 N LEU A 36 -3.506 -5.262 -0.014 1.00 0.00 N ATOM 474 CA LEU A 36 -4.080 -6.518 -0.465 1.00 0.00 C ATOM 475 C LEU A 36 -5.399 -6.851 0.231 1.00 0.00 C ATOM 476 O LEU A 36 -6.378 -7.153 -0.499 1.00 0.00 O ATOM 477 CB LEU A 36 -3.193 -7.749 -0.193 1.00 0.00 C ATOM 478 CG LEU A 36 -1.689 -7.558 -0.423 1.00 0.00 C ATOM 479 CD1 LEU A 36 -1.418 -7.071 -1.846 1.00 0.00 C ATOM 480 CD2 LEU A 36 -1.026 -6.670 0.647 1.00 0.00 C ATOM 481 OXT LEU A 36 -5.420 -6.815 1.486 1.00 0.00 O ATOM 0 H LEU A 36 -3.492 -5.147 0.999 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.202 -6.346 -1.534 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.346 -8.061 0.840 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.536 -8.567 -0.827 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.216 -8.534 -0.313 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.345 -6.942 -1.988 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -1.793 -7.805 -2.559 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.923 -6.118 -2.007 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.038 -6.572 0.430 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.490 -5.684 0.640 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -1.156 -7.125 1.629 1.00 0.00 H new