USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 18 THR OG1 : rot 141:sc= 0.942 USER MOD Set 1.2: A 23 THR OG1 : rot 40:sc= 1.11 USER MOD Single : A 1 CYS N :NH3+ 156:sc= 1.09 (180deg=0.379) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0625 USER MOD Single : A 11 ASN : amide:sc= -0.0477 X(o=-0.048,f=-0.048) USER MOD Single : A 12 THR OG1 : rot 77:sc= 1.27 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.706 1.440 4.899 1.00 0.00 N ATOM 2 CA CYS A 1 1.806 2.461 4.381 1.00 0.00 C ATOM 3 C CYS A 1 0.459 2.391 5.094 1.00 0.00 C ATOM 4 O CYS A 1 -0.119 3.412 5.459 1.00 0.00 O ATOM 5 CB CYS A 1 1.626 2.273 2.874 1.00 0.00 C ATOM 6 SG CYS A 1 3.114 1.614 2.047 1.00 0.00 S ATOM 0 H3 CYS A 1 3.426 1.217 4.183 1.00 0.00 H new ATOM 0 HA CYS A 1 2.239 3.445 4.565 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.790 1.596 2.696 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.362 3.230 2.424 1.00 0.00 H new ATOM 11 N GLY A 2 -0.026 1.168 5.301 1.00 0.00 N ATOM 12 CA GLY A 2 -1.292 0.959 5.987 1.00 0.00 C ATOM 13 C GLY A 2 -2.506 1.256 5.125 1.00 0.00 C ATOM 14 O GLY A 2 -3.545 0.613 5.270 1.00 0.00 O ATOM 0 H GLY A 2 0.440 0.311 5.003 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.344 -0.074 6.329 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.324 1.591 6.875 1.00 0.00 H new ATOM 18 N GLU A 3 -2.376 2.241 4.249 1.00 0.00 N ATOM 19 CA GLU A 3 -3.465 2.653 3.371 1.00 0.00 C ATOM 20 C GLU A 3 -4.018 1.490 2.547 1.00 0.00 C ATOM 21 O GLU A 3 -3.275 0.648 2.026 1.00 0.00 O ATOM 22 CB GLU A 3 -3.005 3.778 2.444 1.00 0.00 C ATOM 23 CG GLU A 3 -1.799 3.419 1.593 1.00 0.00 C ATOM 24 CD GLU A 3 -1.537 4.443 0.514 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.443 4.683 -0.304 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.427 5.006 0.477 1.00 0.00 O ATOM 0 H GLU A 3 -1.517 2.777 4.126 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.271 3.014 4.010 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.830 4.056 1.788 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.766 4.656 3.045 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.919 3.332 2.231 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.958 2.443 1.134 1.00 0.00 H new ATOM 33 N THR A 4 -5.336 1.462 2.438 1.00 0.00 N ATOM 34 CA THR A 4 -6.033 0.438 1.688 1.00 0.00 C ATOM 35 C THR A 4 -6.182 0.868 0.231 1.00 0.00 C ATOM 36 O THR A 4 -6.922 1.800 -0.078 1.00 0.00 O ATOM 37 CB THR A 4 -7.428 0.198 2.306 1.00 0.00 C ATOM 38 OG1 THR A 4 -7.288 -0.162 3.685 1.00 0.00 O ATOM 39 CG2 THR A 4 -8.198 -0.887 1.568 1.00 0.00 C ATOM 0 H THR A 4 -5.951 2.152 2.869 1.00 0.00 H new ATOM 0 HA THR A 4 -5.457 -0.486 1.728 1.00 0.00 H new ATOM 0 HB THR A 4 -7.995 1.125 2.217 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.174 -0.312 4.076 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.173 -1.023 2.036 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.333 -0.593 0.527 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.641 -1.823 1.612 1.00 0.00 H new ATOM 47 N CYS A 5 -5.475 0.194 -0.663 1.00 0.00 N ATOM 48 CA CYS A 5 -5.533 0.528 -2.078 1.00 0.00 C ATOM 49 C CYS A 5 -6.653 -0.242 -2.774 1.00 0.00 C ATOM 50 O CYS A 5 -6.434 -0.912 -3.779 1.00 0.00 O ATOM 51 CB CYS A 5 -4.186 0.251 -2.754 1.00 0.00 C ATOM 52 SG CYS A 5 -3.647 -1.489 -2.701 1.00 0.00 S ATOM 0 H CYS A 5 -4.857 -0.585 -0.435 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.749 1.593 -2.166 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.247 0.566 -3.796 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.423 0.868 -2.278 1.00 0.00 H new ATOM 57 N PHE A 6 -7.859 -0.133 -2.228 1.00 0.00 N ATOM 58 CA PHE A 6 -9.023 -0.816 -2.789 1.00 0.00 C ATOM 59 C PHE A 6 -9.262 -0.403 -4.243 1.00 0.00 C ATOM 60 O PHE A 6 -9.755 -1.193 -5.046 1.00 0.00 O ATOM 61 CB PHE A 6 -10.271 -0.562 -1.927 1.00 0.00 C ATOM 62 CG PHE A 6 -10.553 0.891 -1.632 1.00 0.00 C ATOM 63 CD1 PHE A 6 -11.110 1.719 -2.595 1.00 0.00 C ATOM 64 CD2 PHE A 6 -10.275 1.419 -0.383 1.00 0.00 C ATOM 65 CE1 PHE A 6 -11.378 3.046 -2.317 1.00 0.00 C ATOM 66 CE2 PHE A 6 -10.542 2.745 -0.098 1.00 0.00 C ATOM 67 CZ PHE A 6 -11.094 3.559 -1.068 1.00 0.00 C ATOM 0 H PHE A 6 -8.058 0.422 -1.396 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.820 -1.887 -2.782 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -11.137 -0.990 -2.432 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -10.157 -1.094 -0.983 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -11.337 1.322 -3.574 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.844 0.787 0.379 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -11.809 3.681 -3.077 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -10.320 3.144 0.881 1.00 0.00 H new ATOM 0 HZ PHE A 6 -11.303 4.596 -0.849 1.00 0.00 H new ATOM 77 N GLY A 7 -8.904 0.833 -4.575 1.00 0.00 N ATOM 78 CA GLY A 7 -9.083 1.319 -5.930 1.00 0.00 C ATOM 79 C GLY A 7 -7.837 1.149 -6.783 1.00 0.00 C ATOM 80 O GLY A 7 -7.727 1.750 -7.848 1.00 0.00 O ATOM 0 H GLY A 7 -8.493 1.507 -3.929 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.913 0.787 -6.396 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.357 2.374 -5.900 1.00 0.00 H new ATOM 84 N GLY A 8 -6.906 0.324 -6.315 1.00 0.00 N ATOM 85 CA GLY A 8 -5.678 0.083 -7.054 1.00 0.00 C ATOM 86 C GLY A 8 -4.808 1.322 -7.169 1.00 0.00 C ATOM 87 O GLY A 8 -4.216 1.580 -8.214 1.00 0.00 O ATOM 0 H GLY A 8 -6.980 -0.184 -5.434 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.112 -0.708 -6.562 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.925 -0.276 -8.053 1.00 0.00 H new ATOM 91 N THR A 9 -4.728 2.090 -6.094 1.00 0.00 N ATOM 92 CA THR A 9 -3.926 3.305 -6.073 1.00 0.00 C ATOM 93 C THR A 9 -3.413 3.559 -4.661 1.00 0.00 C ATOM 94 O THR A 9 -4.058 3.172 -3.686 1.00 0.00 O ATOM 95 CB THR A 9 -4.738 4.533 -6.539 1.00 0.00 C ATOM 96 OG1 THR A 9 -5.583 4.182 -7.642 1.00 0.00 O ATOM 97 CG2 THR A 9 -3.816 5.670 -6.959 1.00 0.00 C ATOM 0 H THR A 9 -5.212 1.892 -5.218 1.00 0.00 H new ATOM 0 HA THR A 9 -3.093 3.161 -6.761 1.00 0.00 H new ATOM 0 HB THR A 9 -5.349 4.864 -5.700 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.093 4.969 -7.927 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.413 6.522 -7.283 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.193 5.964 -6.115 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.181 5.339 -7.781 1.00 0.00 H new ATOM 105 N CYS A 10 -2.260 4.201 -4.557 1.00 0.00 N ATOM 106 CA CYS A 10 -1.664 4.503 -3.264 1.00 0.00 C ATOM 107 C CYS A 10 -1.291 5.978 -3.188 1.00 0.00 C ATOM 108 O CYS A 10 -0.862 6.572 -4.180 1.00 0.00 O ATOM 109 CB CYS A 10 -0.430 3.631 -3.016 1.00 0.00 C ATOM 110 SG CYS A 10 -0.750 1.837 -3.144 1.00 0.00 S ATOM 0 H CYS A 10 -1.716 4.525 -5.357 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.399 4.284 -2.489 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.345 3.903 -3.733 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.037 3.850 -2.023 1.00 0.00 H new ATOM 115 N ASN A 11 -1.475 6.557 -2.014 1.00 0.00 N ATOM 116 CA ASN A 11 -1.181 7.965 -1.777 1.00 0.00 C ATOM 117 C ASN A 11 0.267 8.153 -1.329 1.00 0.00 C ATOM 118 O ASN A 11 0.807 9.260 -1.370 1.00 0.00 O ATOM 119 CB ASN A 11 -2.135 8.518 -0.712 1.00 0.00 C ATOM 120 CG ASN A 11 -1.936 9.999 -0.442 1.00 0.00 C ATOM 121 OD1 ASN A 11 -2.165 10.840 -1.310 1.00 0.00 O ATOM 122 ND2 ASN A 11 -1.506 10.325 0.767 1.00 0.00 N ATOM 0 H ASN A 11 -1.833 6.066 -1.195 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.321 8.510 -2.710 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -3.163 8.348 -1.031 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -1.994 7.964 0.216 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.353 11.304 1.007 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.328 9.597 1.459 1.00 0.00 H new ATOM 129 N THR A 12 0.889 7.075 -0.880 1.00 0.00 N ATOM 130 CA THR A 12 2.256 7.139 -0.398 1.00 0.00 C ATOM 131 C THR A 12 3.247 6.628 -1.445 1.00 0.00 C ATOM 132 O THR A 12 3.143 5.495 -1.922 1.00 0.00 O ATOM 133 CB THR A 12 2.410 6.304 0.887 1.00 0.00 C ATOM 134 OG1 THR A 12 1.296 6.541 1.756 1.00 0.00 O ATOM 135 CG2 THR A 12 3.702 6.645 1.611 1.00 0.00 C ATOM 0 H THR A 12 0.468 6.147 -0.840 1.00 0.00 H new ATOM 0 HA THR A 12 2.477 8.186 -0.190 1.00 0.00 H new ATOM 0 HB THR A 12 2.441 5.251 0.606 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.514 6.050 1.427 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.784 6.040 2.514 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.550 6.439 0.958 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.700 7.701 1.881 1.00 0.00 H new ATOM 143 N PRO A 13 4.231 7.468 -1.812 1.00 0.00 N ATOM 144 CA PRO A 13 5.256 7.113 -2.796 1.00 0.00 C ATOM 145 C PRO A 13 6.122 5.954 -2.315 1.00 0.00 C ATOM 146 O PRO A 13 6.522 5.906 -1.151 1.00 0.00 O ATOM 147 CB PRO A 13 6.098 8.390 -2.933 1.00 0.00 C ATOM 148 CG PRO A 13 5.260 9.478 -2.354 1.00 0.00 C ATOM 149 CD PRO A 13 4.423 8.830 -1.291 1.00 0.00 C ATOM 0 HA PRO A 13 4.819 6.784 -3.739 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.044 8.296 -2.400 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.339 8.592 -3.977 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.882 10.269 -1.934 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.634 9.938 -3.119 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.928 8.826 -0.325 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.474 9.347 -1.152 1.00 0.00 H new ATOM 157 N GLY A 14 6.396 5.014 -3.209 1.00 0.00 N ATOM 158 CA GLY A 14 7.196 3.864 -2.848 1.00 0.00 C ATOM 159 C GLY A 14 6.332 2.691 -2.438 1.00 0.00 C ATOM 160 O GLY A 14 6.796 1.555 -2.372 1.00 0.00 O ATOM 0 H GLY A 14 6.078 5.029 -4.178 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.823 3.577 -3.692 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.865 4.128 -2.029 1.00 0.00 H new ATOM 164 N CYS A 15 5.067 2.969 -2.173 1.00 0.00 N ATOM 165 CA CYS A 15 4.129 1.936 -1.779 1.00 0.00 C ATOM 166 C CYS A 15 3.493 1.308 -3.015 1.00 0.00 C ATOM 167 O CYS A 15 3.042 2.008 -3.923 1.00 0.00 O ATOM 168 CB CYS A 15 3.056 2.521 -0.854 1.00 0.00 C ATOM 169 SG CYS A 15 3.683 3.082 0.763 1.00 0.00 S ATOM 0 H CYS A 15 4.666 3.906 -2.224 1.00 0.00 H new ATOM 0 HA CYS A 15 4.664 1.159 -1.234 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.579 3.362 -1.357 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.285 1.768 -0.690 1.00 0.00 H new ATOM 174 N SER A 16 3.467 -0.015 -3.040 1.00 0.00 N ATOM 175 CA SER A 16 2.895 -0.760 -4.143 1.00 0.00 C ATOM 176 C SER A 16 1.596 -1.404 -3.688 1.00 0.00 C ATOM 177 O SER A 16 1.524 -1.958 -2.590 1.00 0.00 O ATOM 178 CB SER A 16 3.883 -1.825 -4.617 1.00 0.00 C ATOM 179 OG SER A 16 5.156 -1.253 -4.864 1.00 0.00 O ATOM 0 H SER A 16 3.843 -0.600 -2.294 1.00 0.00 H new ATOM 0 HA SER A 16 2.688 -0.087 -4.975 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.971 -2.608 -3.864 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.508 -2.297 -5.525 1.00 0.00 H new ATOM 0 HG SER A 16 5.775 -1.950 -5.165 1.00 0.00 H new ATOM 185 N CYS A 17 0.565 -1.305 -4.506 1.00 0.00 N ATOM 186 CA CYS A 17 -0.725 -1.860 -4.144 1.00 0.00 C ATOM 187 C CYS A 17 -0.692 -3.379 -4.086 1.00 0.00 C ATOM 188 O CYS A 17 -0.397 -4.054 -5.069 1.00 0.00 O ATOM 189 CB CYS A 17 -1.809 -1.409 -5.117 1.00 0.00 C ATOM 190 SG CYS A 17 -3.480 -1.984 -4.665 1.00 0.00 S ATOM 0 H CYS A 17 0.595 -0.849 -5.418 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.960 -1.484 -3.148 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.810 -0.320 -5.168 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.565 -1.775 -6.115 1.00 0.00 H new ATOM 195 N THR A 18 -1.036 -3.895 -2.924 1.00 0.00 N ATOM 196 CA THR A 18 -1.106 -5.320 -2.686 1.00 0.00 C ATOM 197 C THR A 18 -2.501 -5.608 -2.157 1.00 0.00 C ATOM 198 O THR A 18 -2.675 -5.939 -0.984 1.00 0.00 O ATOM 199 CB THR A 18 -0.043 -5.776 -1.666 1.00 0.00 C ATOM 200 OG1 THR A 18 1.198 -5.113 -1.937 1.00 0.00 O ATOM 201 CG2 THR A 18 0.164 -7.283 -1.729 1.00 0.00 C ATOM 0 H THR A 18 -1.277 -3.330 -2.110 1.00 0.00 H new ATOM 0 HA THR A 18 -0.909 -5.866 -3.609 1.00 0.00 H new ATOM 0 HB THR A 18 -0.393 -5.517 -0.667 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.634 -4.876 -1.092 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.919 -7.577 -1.000 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.775 -7.789 -1.504 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.497 -7.563 -2.728 1.00 0.00 H new ATOM 209 N TRP A 19 -3.482 -5.386 -3.039 1.00 0.00 N ATOM 210 CA TRP A 19 -4.909 -5.527 -2.736 1.00 0.00 C ATOM 211 C TRP A 19 -5.182 -6.545 -1.629 1.00 0.00 C ATOM 212 O TRP A 19 -4.742 -7.693 -1.699 1.00 0.00 O ATOM 213 CB TRP A 19 -5.680 -5.918 -3.998 1.00 0.00 C ATOM 214 CG TRP A 19 -7.013 -5.240 -4.111 1.00 0.00 C ATOM 215 CD1 TRP A 19 -7.307 -4.128 -4.847 1.00 0.00 C ATOM 216 CD2 TRP A 19 -8.225 -5.609 -3.443 1.00 0.00 C ATOM 217 NE1 TRP A 19 -8.630 -3.796 -4.692 1.00 0.00 N ATOM 218 CE2 TRP A 19 -9.215 -4.687 -3.832 1.00 0.00 C ATOM 219 CE3 TRP A 19 -8.570 -6.633 -2.558 1.00 0.00 C ATOM 220 CZ2 TRP A 19 -10.524 -4.761 -3.364 1.00 0.00 C ATOM 221 CZ3 TRP A 19 -9.866 -6.703 -2.091 1.00 0.00 C ATOM 222 CH2 TRP A 19 -10.831 -5.773 -2.495 1.00 0.00 C ATOM 0 H TRP A 19 -3.302 -5.098 -4.001 1.00 0.00 H new ATOM 0 HA TRP A 19 -5.251 -4.557 -2.375 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.079 -5.672 -4.874 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.827 -6.998 -4.006 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.602 -3.588 -5.461 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.101 -3.012 -5.144 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -7.834 -7.358 -2.244 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.271 -4.045 -3.675 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -10.141 -7.488 -1.402 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -11.838 -5.856 -2.113 1.00 0.00 H new ATOM 233 N PRO A 20 -5.906 -6.124 -0.578 1.00 0.00 N ATOM 234 CA PRO A 20 -6.447 -4.773 -0.457 1.00 0.00 C ATOM 235 C PRO A 20 -5.595 -3.825 0.392 1.00 0.00 C ATOM 236 O PRO A 20 -6.132 -2.933 1.041 1.00 0.00 O ATOM 237 CB PRO A 20 -7.766 -5.052 0.258 1.00 0.00 C ATOM 238 CG PRO A 20 -7.477 -6.216 1.159 1.00 0.00 C ATOM 239 CD PRO A 20 -6.280 -6.943 0.581 1.00 0.00 C ATOM 0 HA PRO A 20 -6.511 -4.271 -1.422 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -8.098 -4.184 0.828 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.558 -5.289 -0.452 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.267 -5.875 2.173 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.339 -6.880 1.218 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -5.466 -7.012 1.303 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -6.533 -7.962 0.287 1.00 0.00 H new ATOM 247 N ILE A 21 -4.281 -3.999 0.410 1.00 0.00 N ATOM 248 CA ILE A 21 -3.433 -3.133 1.216 1.00 0.00 C ATOM 249 C ILE A 21 -2.159 -2.740 0.478 1.00 0.00 C ATOM 250 O ILE A 21 -1.511 -3.561 -0.160 1.00 0.00 O ATOM 251 CB ILE A 21 -3.058 -3.801 2.564 1.00 0.00 C ATOM 252 CG1 ILE A 21 -2.299 -5.113 2.329 1.00 0.00 C ATOM 253 CG2 ILE A 21 -4.309 -4.053 3.401 1.00 0.00 C ATOM 254 CD1 ILE A 21 -1.796 -5.765 3.600 1.00 0.00 C ATOM 0 H ILE A 21 -3.785 -4.720 -0.115 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.014 -2.232 1.414 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.405 -3.121 3.111 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.953 -5.812 1.808 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.452 -4.919 1.672 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.028 -4.522 4.344 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.809 -3.106 3.602 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.985 -4.711 2.856 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.270 -6.687 3.352 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.115 -5.085 4.113 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.640 -5.992 4.251 1.00 0.00 H new ATOM 266 N CYS A 22 -1.800 -1.478 0.566 1.00 0.00 N ATOM 267 CA CYS A 22 -0.592 -0.997 -0.089 1.00 0.00 C ATOM 268 C CYS A 22 0.616 -1.274 0.790 1.00 0.00 C ATOM 269 O CYS A 22 0.543 -1.197 2.021 1.00 0.00 O ATOM 270 CB CYS A 22 -0.692 0.485 -0.414 1.00 0.00 C ATOM 271 SG CYS A 22 0.449 1.025 -1.722 1.00 0.00 S ATOM 0 H CYS A 22 -2.320 -0.766 1.080 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.476 -1.532 -1.032 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.714 0.713 -0.718 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.493 1.060 0.490 1.00 0.00 H new ATOM 276 N THR A 23 1.713 -1.623 0.152 1.00 0.00 N ATOM 277 CA THR A 23 2.944 -1.957 0.854 1.00 0.00 C ATOM 278 C THR A 23 4.165 -1.337 0.182 1.00 0.00 C ATOM 279 O THR A 23 4.383 -1.520 -1.012 1.00 0.00 O ATOM 280 CB THR A 23 3.151 -3.487 0.904 1.00 0.00 C ATOM 281 OG1 THR A 23 3.153 -4.027 -0.423 1.00 0.00 O ATOM 282 CG2 THR A 23 2.074 -4.173 1.733 1.00 0.00 C ATOM 0 H THR A 23 1.782 -1.684 -0.864 1.00 0.00 H new ATOM 0 HA THR A 23 2.843 -1.555 1.862 1.00 0.00 H new ATOM 0 HB THR A 23 4.114 -3.674 1.379 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.639 -3.422 -1.022 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.253 -5.248 1.745 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.101 -3.790 2.753 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.096 -3.973 1.296 1.00 0.00 H new ATOM 290 N ARG A 24 4.986 -0.636 0.949 1.00 0.00 N ATOM 291 CA ARG A 24 6.188 -0.048 0.402 1.00 0.00 C ATOM 292 C ARG A 24 7.316 -1.057 0.524 1.00 0.00 C ATOM 293 O ARG A 24 7.576 -1.566 1.615 1.00 0.00 O ATOM 294 CB ARG A 24 6.540 1.265 1.105 1.00 0.00 C ATOM 295 CG ARG A 24 6.964 1.124 2.560 1.00 0.00 C ATOM 296 CD ARG A 24 7.705 2.366 3.042 1.00 0.00 C ATOM 297 NE ARG A 24 8.726 2.807 2.080 1.00 0.00 N ATOM 298 CZ ARG A 24 9.770 2.063 1.688 1.00 0.00 C ATOM 299 NH1 ARG A 24 10.036 0.903 2.274 1.00 0.00 N ATOM 300 NH2 ARG A 24 10.571 2.492 0.723 1.00 0.00 N ATOM 0 H ARG A 24 4.839 -0.464 1.944 1.00 0.00 H new ATOM 0 HA ARG A 24 6.026 0.196 -0.648 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.345 1.750 0.553 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.676 1.928 1.057 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.085 0.957 3.183 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.605 0.249 2.672 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.991 3.173 3.208 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.178 2.156 4.002 1.00 0.00 H new ATOM 0 HE ARG A 24 8.634 3.742 1.684 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.443 0.567 3.033 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.834 0.347 1.966 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.394 3.391 0.276 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.364 1.923 0.428 1.00 0.00 H new ATOM 314 N ASP A 25 7.953 -1.366 -0.597 1.00 0.00 N ATOM 315 CA ASP A 25 9.040 -2.350 -0.634 1.00 0.00 C ATOM 316 C ASP A 25 8.542 -3.701 -0.116 1.00 0.00 C ATOM 317 O ASP A 25 9.306 -4.493 0.434 1.00 0.00 O ATOM 318 CB ASP A 25 10.246 -1.884 0.200 1.00 0.00 C ATOM 319 CG ASP A 25 10.860 -0.586 -0.296 1.00 0.00 C ATOM 320 OD1 ASP A 25 10.444 -0.087 -1.361 1.00 0.00 O ATOM 321 OD2 ASP A 25 11.750 -0.046 0.402 1.00 0.00 O ATOM 0 H ASP A 25 7.738 -0.949 -1.502 1.00 0.00 H new ATOM 0 HA ASP A 25 9.363 -2.454 -1.670 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.933 -1.756 1.236 1.00 0.00 H new ATOM 0 HB3 ASP A 25 11.007 -2.664 0.191 1.00 0.00 H new ATOM 326 N GLY A 26 7.243 -3.948 -0.290 1.00 0.00 N ATOM 327 CA GLY A 26 6.642 -5.187 0.167 1.00 0.00 C ATOM 328 C GLY A 26 6.339 -5.174 1.655 1.00 0.00 C ATOM 329 O GLY A 26 5.998 -6.202 2.236 1.00 0.00 O ATOM 0 H GLY A 26 6.594 -3.304 -0.743 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.720 -5.365 -0.386 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.313 -6.016 -0.056 1.00 0.00 H new ATOM 333 N LEU A 27 6.460 -4.007 2.274 1.00 0.00 N ATOM 334 CA LEU A 27 6.196 -3.868 3.699 1.00 0.00 C ATOM 335 C LEU A 27 4.929 -3.049 3.934 1.00 0.00 C ATOM 336 O LEU A 27 4.788 -1.937 3.413 1.00 0.00 O ATOM 337 CB LEU A 27 7.385 -3.205 4.398 1.00 0.00 C ATOM 338 CG LEU A 27 8.712 -3.960 4.290 1.00 0.00 C ATOM 339 CD1 LEU A 27 9.833 -3.162 4.936 1.00 0.00 C ATOM 340 CD2 LEU A 27 8.599 -5.336 4.932 1.00 0.00 C ATOM 0 H LEU A 27 6.740 -3.142 1.811 1.00 0.00 H new ATOM 0 HA LEU A 27 6.050 -4.863 4.118 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.519 -2.207 3.982 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.142 -3.081 5.453 1.00 0.00 H new ATOM 0 HG LEU A 27 8.947 -4.092 3.234 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.769 -3.714 4.850 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.931 -2.200 4.433 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.604 -2.999 5.989 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.552 -5.857 4.845 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.340 -5.226 5.985 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.824 -5.911 4.426 1.00 0.00 H new ATOM 352 N PRO A 28 3.989 -3.590 4.726 1.00 0.00 N ATOM 353 CA PRO A 28 2.719 -2.921 5.040 1.00 0.00 C ATOM 354 C PRO A 28 2.888 -1.760 6.019 1.00 0.00 C ATOM 355 O PRO A 28 2.213 -1.689 7.043 1.00 0.00 O ATOM 356 CB PRO A 28 1.879 -4.037 5.663 1.00 0.00 C ATOM 357 CG PRO A 28 2.873 -4.969 6.262 1.00 0.00 C ATOM 358 CD PRO A 28 4.089 -4.911 5.375 1.00 0.00 C ATOM 0 HA PRO A 28 2.268 -2.470 4.156 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.198 -3.645 6.419 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.268 -4.539 4.913 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.120 -4.672 7.281 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.476 -5.983 6.312 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.009 -5.005 5.951 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.088 -5.718 4.642 1.00 0.00 H new ATOM 366 N VAL A 29 3.794 -0.855 5.690 1.00 0.00 N ATOM 367 CA VAL A 29 4.066 0.304 6.525 1.00 0.00 C ATOM 368 C VAL A 29 3.135 1.449 6.150 1.00 0.00 C ATOM 369 O VAL A 29 2.814 2.306 6.969 1.00 0.00 O ATOM 370 CB VAL A 29 5.536 0.763 6.391 1.00 0.00 C ATOM 371 CG1 VAL A 29 5.848 1.901 7.354 1.00 0.00 C ATOM 372 CG2 VAL A 29 6.484 -0.404 6.621 1.00 0.00 C ATOM 0 H VAL A 29 4.359 -0.901 4.842 1.00 0.00 H new ATOM 0 HA VAL A 29 3.892 0.016 7.562 1.00 0.00 H new ATOM 0 HB VAL A 29 5.679 1.133 5.376 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.889 2.202 7.236 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.198 2.749 7.138 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.680 1.567 8.378 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.514 -0.061 6.522 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.330 -0.806 7.622 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.289 -1.182 5.883 1.00 0.00 H new TER 382 VAL A 29