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 33:sc= 2.27 USER MOD Set 1.2: A 23 THR OG1 : rot -90:sc= 1.21 USER MOD Single : A 1 CYS N :NH3+ 158:sc= 1.06 (180deg=0.401) USER MOD Single : A 4 THR OG1 : rot 41:sc= 0.337 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0565 USER MOD Single : A 11 ASN : amide:sc= -0.0299 X(o=-0.03,f=-0.03) USER MOD Single : A 12 THR OG1 : rot 98:sc= 1.21 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.669 1.572 4.827 1.00 0.00 N ATOM 2 CA CYS A 1 1.805 2.610 4.276 1.00 0.00 C ATOM 3 C CYS A 1 0.451 2.606 4.982 1.00 0.00 C ATOM 4 O CYS A 1 -0.092 3.657 5.314 1.00 0.00 O ATOM 5 CB CYS A 1 1.627 2.383 2.775 1.00 0.00 C ATOM 6 SG CYS A 1 3.080 1.613 1.988 1.00 0.00 S ATOM 0 H3 CYS A 1 3.406 1.330 4.134 1.00 0.00 H new ATOM 0 HA CYS A 1 2.269 3.583 4.436 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.755 1.750 2.611 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.423 3.338 2.291 1.00 0.00 H new ATOM 11 N GLY A 2 -0.078 1.408 5.215 1.00 0.00 N ATOM 12 CA GLY A 2 -1.356 1.264 5.894 1.00 0.00 C ATOM 13 C GLY A 2 -2.549 1.548 5.000 1.00 0.00 C ATOM 14 O GLY A 2 -3.595 0.915 5.135 1.00 0.00 O ATOM 0 H GLY A 2 0.359 0.527 4.943 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.438 0.250 6.286 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.383 1.940 6.749 1.00 0.00 H new ATOM 18 N GLU A 3 -2.394 2.513 4.105 1.00 0.00 N ATOM 19 CA GLU A 3 -3.460 2.911 3.193 1.00 0.00 C ATOM 20 C GLU A 3 -3.970 1.737 2.358 1.00 0.00 C ATOM 21 O GLU A 3 -3.193 0.933 1.831 1.00 0.00 O ATOM 22 CB GLU A 3 -2.980 4.033 2.271 1.00 0.00 C ATOM 23 CG GLU A 3 -1.747 3.673 1.458 1.00 0.00 C ATOM 24 CD GLU A 3 -1.457 4.682 0.371 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.335 4.902 -0.485 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.351 5.252 0.363 1.00 0.00 O ATOM 0 H GLU A 3 -1.529 3.041 3.990 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.289 3.269 3.803 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.787 4.301 1.590 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.763 4.916 2.872 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.886 3.601 2.122 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.886 2.690 1.009 1.00 0.00 H new ATOM 33 N THR A 4 -5.285 1.655 2.240 1.00 0.00 N ATOM 34 CA THR A 4 -5.925 0.607 1.471 1.00 0.00 C ATOM 35 C THR A 4 -6.092 1.053 0.021 1.00 0.00 C ATOM 36 O THR A 4 -6.819 2.007 -0.262 1.00 0.00 O ATOM 37 CB THR A 4 -7.300 0.265 2.073 1.00 0.00 C ATOM 38 OG1 THR A 4 -8.053 1.469 2.272 1.00 0.00 O ATOM 39 CG2 THR A 4 -7.147 -0.467 3.399 1.00 0.00 C ATOM 0 H THR A 4 -5.934 2.311 2.674 1.00 0.00 H new ATOM 0 HA THR A 4 -5.296 -0.283 1.503 1.00 0.00 H new ATOM 0 HB THR A 4 -7.827 -0.388 1.377 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.926 2.065 1.505 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.133 -0.697 3.803 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.594 -1.393 3.242 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.605 0.164 4.103 1.00 0.00 H new ATOM 47 N CYS A 5 -5.413 0.379 -0.893 1.00 0.00 N ATOM 48 CA CYS A 5 -5.484 0.736 -2.305 1.00 0.00 C ATOM 49 C CYS A 5 -6.629 0.013 -3.013 1.00 0.00 C ATOM 50 O CYS A 5 -6.418 -0.703 -3.988 1.00 0.00 O ATOM 51 CB CYS A 5 -4.147 0.450 -2.999 1.00 0.00 C ATOM 52 SG CYS A 5 -3.628 -1.297 -2.971 1.00 0.00 S ATOM 0 H CYS A 5 -4.808 -0.416 -0.686 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.687 1.805 -2.367 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.215 0.777 -4.036 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.372 1.052 -2.525 1.00 0.00 H new ATOM 57 N PHE A 6 -7.848 0.220 -2.523 1.00 0.00 N ATOM 58 CA PHE A 6 -9.031 -0.402 -3.115 1.00 0.00 C ATOM 59 C PHE A 6 -9.163 -0.039 -4.592 1.00 0.00 C ATOM 60 O PHE A 6 -9.550 -0.869 -5.412 1.00 0.00 O ATOM 61 CB PHE A 6 -10.301 0.011 -2.365 1.00 0.00 C ATOM 62 CG PHE A 6 -10.580 -0.806 -1.134 1.00 0.00 C ATOM 63 CD1 PHE A 6 -9.603 -1.007 -0.173 1.00 0.00 C ATOM 64 CD2 PHE A 6 -11.830 -1.375 -0.940 1.00 0.00 C ATOM 65 CE1 PHE A 6 -9.866 -1.759 0.956 1.00 0.00 C ATOM 66 CE2 PHE A 6 -12.098 -2.127 0.187 1.00 0.00 C ATOM 67 CZ PHE A 6 -11.115 -2.319 1.136 1.00 0.00 C ATOM 0 H PHE A 6 -8.044 0.814 -1.717 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.908 -1.482 -3.031 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.217 1.060 -2.081 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -11.152 -0.069 -3.042 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.624 -0.571 -0.308 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -12.603 -1.228 -1.679 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -9.095 -1.909 1.697 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -13.076 -2.564 0.325 1.00 0.00 H new ATOM 0 HZ PHE A 6 -11.322 -2.906 2.018 1.00 0.00 H new ATOM 77 N GLY A 7 -8.833 1.205 -4.924 1.00 0.00 N ATOM 78 CA GLY A 7 -8.919 1.651 -6.304 1.00 0.00 C ATOM 79 C GLY A 7 -7.636 1.411 -7.081 1.00 0.00 C ATOM 80 O GLY A 7 -7.433 1.997 -8.140 1.00 0.00 O ATOM 0 H GLY A 7 -8.508 1.912 -4.264 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.740 1.132 -6.798 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.157 2.715 -6.323 1.00 0.00 H new ATOM 84 N GLY A 8 -6.777 0.540 -6.557 1.00 0.00 N ATOM 85 CA GLY A 8 -5.524 0.228 -7.222 1.00 0.00 C ATOM 86 C GLY A 8 -4.608 1.431 -7.349 1.00 0.00 C ATOM 87 O GLY A 8 -3.959 1.624 -8.374 1.00 0.00 O ATOM 0 H GLY A 8 -6.928 0.043 -5.679 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.010 -0.557 -6.668 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.734 -0.169 -8.215 1.00 0.00 H new ATOM 91 N THR A 9 -4.551 2.244 -6.305 1.00 0.00 N ATOM 92 CA THR A 9 -3.709 3.432 -6.298 1.00 0.00 C ATOM 93 C THR A 9 -3.224 3.708 -4.880 1.00 0.00 C ATOM 94 O THR A 9 -3.907 3.371 -3.913 1.00 0.00 O ATOM 95 CB THR A 9 -4.465 4.672 -6.820 1.00 0.00 C ATOM 96 OG1 THR A 9 -5.300 4.316 -7.929 1.00 0.00 O ATOM 97 CG2 THR A 9 -3.493 5.760 -7.256 1.00 0.00 C ATOM 0 H THR A 9 -5.082 2.102 -5.446 1.00 0.00 H new ATOM 0 HA THR A 9 -2.864 3.242 -6.960 1.00 0.00 H new ATOM 0 HB THR A 9 -5.081 5.053 -6.005 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.775 5.111 -8.249 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.052 6.623 -7.620 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.876 6.058 -6.408 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.854 5.379 -8.053 1.00 0.00 H new ATOM 105 N CYS A 10 -2.052 4.310 -4.762 1.00 0.00 N ATOM 106 CA CYS A 10 -1.479 4.625 -3.461 1.00 0.00 C ATOM 107 C CYS A 10 -1.069 6.090 -3.402 1.00 0.00 C ATOM 108 O CYS A 10 -0.612 6.658 -4.396 1.00 0.00 O ATOM 109 CB CYS A 10 -0.274 3.728 -3.173 1.00 0.00 C ATOM 110 SG CYS A 10 -0.624 1.942 -3.322 1.00 0.00 S ATOM 0 H CYS A 10 -1.475 4.592 -5.555 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.237 4.443 -2.699 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.532 3.988 -3.859 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.087 3.934 -2.165 1.00 0.00 H new ATOM 115 N ASN A 11 -1.249 6.690 -2.238 1.00 0.00 N ATOM 116 CA ASN A 11 -0.917 8.092 -2.019 1.00 0.00 C ATOM 117 C ASN A 11 0.532 8.241 -1.559 1.00 0.00 C ATOM 118 O ASN A 11 1.115 9.324 -1.629 1.00 0.00 O ATOM 119 CB ASN A 11 -1.864 8.689 -0.972 1.00 0.00 C ATOM 120 CG ASN A 11 -1.615 10.164 -0.714 1.00 0.00 C ATOM 121 OD1 ASN A 11 -1.805 11.004 -1.590 1.00 0.00 O ATOM 122 ND2 ASN A 11 -1.187 10.488 0.499 1.00 0.00 N ATOM 0 H ASN A 11 -1.629 6.221 -1.416 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.033 8.628 -2.961 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -2.894 8.553 -1.303 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -1.755 8.139 -0.037 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.004 11.464 0.731 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.041 9.761 1.199 1.00 0.00 H new ATOM 129 N THR A 12 1.104 7.153 -1.067 1.00 0.00 N ATOM 130 CA THR A 12 2.468 7.176 -0.569 1.00 0.00 C ATOM 131 C THR A 12 3.448 6.587 -1.585 1.00 0.00 C ATOM 132 O THR A 12 3.294 5.448 -2.035 1.00 0.00 O ATOM 133 CB THR A 12 2.567 6.377 0.745 1.00 0.00 C ATOM 134 OG1 THR A 12 1.462 6.702 1.594 1.00 0.00 O ATOM 135 CG2 THR A 12 3.872 6.671 1.468 1.00 0.00 C ATOM 0 H THR A 12 0.644 6.245 -1.002 1.00 0.00 H new ATOM 0 HA THR A 12 2.734 8.219 -0.394 1.00 0.00 H new ATOM 0 HB THR A 12 2.542 5.315 0.501 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.763 6.023 1.495 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.914 6.094 2.391 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.712 6.396 0.829 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.927 7.734 1.702 1.00 0.00 H new ATOM 143 N PRO A 13 4.481 7.366 -1.955 1.00 0.00 N ATOM 144 CA PRO A 13 5.503 6.930 -2.910 1.00 0.00 C ATOM 145 C PRO A 13 6.330 5.771 -2.362 1.00 0.00 C ATOM 146 O PRO A 13 6.658 5.735 -1.176 1.00 0.00 O ATOM 147 CB PRO A 13 6.378 8.175 -3.102 1.00 0.00 C ATOM 148 CG PRO A 13 6.150 8.998 -1.883 1.00 0.00 C ATOM 149 CD PRO A 13 4.733 8.732 -1.461 1.00 0.00 C ATOM 0 HA PRO A 13 5.068 6.563 -3.839 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.429 7.906 -3.206 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.098 8.719 -4.004 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.850 8.726 -1.093 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.302 10.057 -2.093 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.617 8.796 -0.379 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.041 9.452 -1.899 1.00 0.00 H new ATOM 157 N GLY A 14 6.649 4.815 -3.224 1.00 0.00 N ATOM 158 CA GLY A 14 7.414 3.663 -2.797 1.00 0.00 C ATOM 159 C GLY A 14 6.512 2.511 -2.409 1.00 0.00 C ATOM 160 O GLY A 14 6.946 1.363 -2.330 1.00 0.00 O ATOM 0 H GLY A 14 6.391 4.818 -4.211 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.081 3.350 -3.600 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.042 3.936 -1.949 1.00 0.00 H new ATOM 164 N CYS A 15 5.249 2.822 -2.178 1.00 0.00 N ATOM 165 CA CYS A 15 4.272 1.820 -1.804 1.00 0.00 C ATOM 166 C CYS A 15 3.660 1.194 -3.052 1.00 0.00 C ATOM 167 O CYS A 15 3.296 1.891 -3.999 1.00 0.00 O ATOM 168 CB CYS A 15 3.184 2.449 -0.928 1.00 0.00 C ATOM 169 SG CYS A 15 3.770 3.024 0.700 1.00 0.00 S ATOM 0 H CYS A 15 4.876 3.769 -2.244 1.00 0.00 H new ATOM 0 HA CYS A 15 4.768 1.036 -1.232 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.746 3.292 -1.462 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.388 1.719 -0.778 1.00 0.00 H new ATOM 174 N SER A 16 3.559 -0.125 -3.042 1.00 0.00 N ATOM 175 CA SER A 16 2.999 -0.869 -4.152 1.00 0.00 C ATOM 176 C SER A 16 1.642 -1.418 -3.745 1.00 0.00 C ATOM 177 O SER A 16 1.477 -1.906 -2.627 1.00 0.00 O ATOM 178 CB SER A 16 3.943 -2.006 -4.542 1.00 0.00 C ATOM 179 OG SER A 16 5.264 -1.521 -4.719 1.00 0.00 O ATOM 0 H SER A 16 3.864 -0.708 -2.262 1.00 0.00 H new ATOM 0 HA SER A 16 2.876 -0.214 -5.014 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.933 -2.775 -3.770 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.596 -2.474 -5.463 1.00 0.00 H new ATOM 0 HG SER A 16 5.854 -2.263 -4.967 1.00 0.00 H new ATOM 185 N CYS A 17 0.667 -1.312 -4.628 1.00 0.00 N ATOM 186 CA CYS A 17 -0.668 -1.783 -4.312 1.00 0.00 C ATOM 187 C CYS A 17 -0.736 -3.301 -4.264 1.00 0.00 C ATOM 188 O CYS A 17 -0.465 -3.988 -5.249 1.00 0.00 O ATOM 189 CB CYS A 17 -1.689 -1.255 -5.315 1.00 0.00 C ATOM 190 SG CYS A 17 -3.405 -1.747 -4.941 1.00 0.00 S ATOM 0 H CYS A 17 0.772 -0.909 -5.559 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.910 -1.398 -3.321 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.630 -0.167 -5.342 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.426 -1.613 -6.310 1.00 0.00 H new ATOM 195 N THR A 18 -1.141 -3.798 -3.117 1.00 0.00 N ATOM 196 CA THR A 18 -1.313 -5.216 -2.888 1.00 0.00 C ATOM 197 C THR A 18 -2.695 -5.414 -2.291 1.00 0.00 C ATOM 198 O THR A 18 -2.840 -5.626 -1.087 1.00 0.00 O ATOM 199 CB THR A 18 -0.220 -5.789 -1.956 1.00 0.00 C ATOM 200 OG1 THR A 18 0.095 -4.850 -0.920 1.00 0.00 O ATOM 201 CG2 THR A 18 1.039 -6.126 -2.741 1.00 0.00 C ATOM 0 H THR A 18 -1.363 -3.221 -2.306 1.00 0.00 H new ATOM 0 HA THR A 18 -1.218 -5.755 -3.830 1.00 0.00 H new ATOM 0 HB THR A 18 -0.607 -6.703 -1.506 1.00 0.00 H new ATOM 0 HG1 THR A 18 -0.708 -4.340 -0.685 1.00 0.00 H new ATOM 0 HG21 THR A 18 1.793 -6.527 -2.064 1.00 0.00 H new ATOM 0 HG22 THR A 18 0.804 -6.868 -3.504 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.423 -5.224 -3.218 1.00 0.00 H new ATOM 209 N TRP A 19 -3.700 -5.255 -3.160 1.00 0.00 N ATOM 210 CA TRP A 19 -5.118 -5.331 -2.799 1.00 0.00 C ATOM 211 C TRP A 19 -5.382 -6.264 -1.616 1.00 0.00 C ATOM 212 O TRP A 19 -4.919 -7.405 -1.591 1.00 0.00 O ATOM 213 CB TRP A 19 -5.942 -5.785 -4.007 1.00 0.00 C ATOM 214 CG TRP A 19 -7.222 -5.022 -4.165 1.00 0.00 C ATOM 215 CD1 TRP A 19 -7.423 -3.904 -4.924 1.00 0.00 C ATOM 216 CD2 TRP A 19 -8.470 -5.300 -3.522 1.00 0.00 C ATOM 217 NE1 TRP A 19 -8.725 -3.483 -4.804 1.00 0.00 N ATOM 218 CE2 TRP A 19 -9.386 -4.320 -3.946 1.00 0.00 C ATOM 219 CE3 TRP A 19 -8.901 -6.285 -2.631 1.00 0.00 C ATOM 220 CZ2 TRP A 19 -10.709 -4.299 -3.508 1.00 0.00 C ATOM 221 CZ3 TRP A 19 -10.209 -6.262 -2.194 1.00 0.00 C ATOM 222 CH2 TRP A 19 -11.101 -5.275 -2.633 1.00 0.00 C ATOM 0 H TRP A 19 -3.547 -5.067 -4.151 1.00 0.00 H new ATOM 0 HA TRP A 19 -5.419 -4.329 -2.492 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.344 -5.671 -4.911 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -6.169 -6.846 -3.907 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.669 -3.422 -5.529 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.133 -2.677 -5.278 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -8.222 -7.052 -2.290 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.399 -3.540 -3.847 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -10.551 -7.017 -1.502 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.119 -5.285 -2.273 1.00 0.00 H new ATOM 233 N PRO A 20 -6.122 -5.773 -0.607 1.00 0.00 N ATOM 234 CA PRO A 20 -6.690 -4.428 -0.599 1.00 0.00 C ATOM 235 C PRO A 20 -5.868 -3.391 0.173 1.00 0.00 C ATOM 236 O PRO A 20 -6.428 -2.421 0.680 1.00 0.00 O ATOM 237 CB PRO A 20 -8.008 -4.673 0.127 1.00 0.00 C ATOM 238 CG PRO A 20 -7.707 -5.757 1.119 1.00 0.00 C ATOM 239 CD PRO A 20 -6.490 -6.504 0.611 1.00 0.00 C ATOM 0 HA PRO A 20 -6.753 -4.010 -1.604 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -8.359 -3.769 0.624 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.790 -4.979 -0.567 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.515 -5.334 2.105 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.557 -6.431 1.222 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -5.682 -6.498 1.342 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -6.720 -7.548 0.398 1.00 0.00 H new ATOM 247 N ILE A 21 -4.554 -3.574 0.274 1.00 0.00 N ATOM 248 CA ILE A 21 -3.727 -2.628 1.009 1.00 0.00 C ATOM 249 C ILE A 21 -2.412 -2.366 0.285 1.00 0.00 C ATOM 250 O ILE A 21 -1.880 -3.229 -0.398 1.00 0.00 O ATOM 251 CB ILE A 21 -3.424 -3.100 2.462 1.00 0.00 C ATOM 252 CG1 ILE A 21 -2.477 -4.315 2.487 1.00 0.00 C ATOM 253 CG2 ILE A 21 -4.718 -3.421 3.205 1.00 0.00 C ATOM 254 CD1 ILE A 21 -3.121 -5.632 2.100 1.00 0.00 C ATOM 0 H ILE A 21 -4.047 -4.357 -0.138 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.305 -1.706 1.065 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.919 -2.278 2.970 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.644 -4.122 1.812 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -2.059 -4.412 3.489 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.484 -3.749 4.218 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.344 -2.530 3.247 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.251 -4.214 2.681 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.378 -6.428 2.147 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.936 -5.855 2.789 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.513 -5.561 1.085 1.00 0.00 H new ATOM 266 N CYS A 22 -1.897 -1.169 0.435 1.00 0.00 N ATOM 267 CA CYS A 22 -0.641 -0.801 -0.200 1.00 0.00 C ATOM 268 C CYS A 22 0.520 -1.150 0.716 1.00 0.00 C ATOM 269 O CYS A 22 0.415 -1.061 1.943 1.00 0.00 O ATOM 270 CB CYS A 22 -0.620 0.679 -0.553 1.00 0.00 C ATOM 271 SG CYS A 22 0.538 1.097 -1.889 1.00 0.00 S ATOM 0 H CYS A 22 -2.324 -0.428 0.991 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.543 -1.364 -1.128 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.624 0.988 -0.845 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.356 1.252 0.336 1.00 0.00 H new ATOM 276 N THR A 23 1.609 -1.571 0.113 1.00 0.00 N ATOM 277 CA THR A 23 2.796 -1.975 0.853 1.00 0.00 C ATOM 278 C THR A 23 4.070 -1.458 0.195 1.00 0.00 C ATOM 279 O THR A 23 4.312 -1.703 -0.983 1.00 0.00 O ATOM 280 CB THR A 23 2.884 -3.514 0.946 1.00 0.00 C ATOM 281 OG1 THR A 23 2.691 -4.098 -0.349 1.00 0.00 O ATOM 282 CG2 THR A 23 1.853 -4.074 1.916 1.00 0.00 C ATOM 0 H THR A 23 1.703 -1.645 -0.900 1.00 0.00 H new ATOM 0 HA THR A 23 2.708 -1.544 1.850 1.00 0.00 H new ATOM 0 HB THR A 23 3.877 -3.767 1.319 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.737 -4.275 -0.489 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.943 -5.159 1.957 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.024 -3.658 2.909 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.852 -3.806 1.578 1.00 0.00 H new ATOM 290 N ARG A 24 4.902 -0.767 0.959 1.00 0.00 N ATOM 291 CA ARG A 24 6.151 -0.265 0.432 1.00 0.00 C ATOM 292 C ARG A 24 7.227 -1.310 0.647 1.00 0.00 C ATOM 293 O ARG A 24 7.395 -1.800 1.763 1.00 0.00 O ATOM 294 CB ARG A 24 6.547 1.060 1.091 1.00 0.00 C ATOM 295 CG ARG A 24 6.834 0.969 2.580 1.00 0.00 C ATOM 296 CD ARG A 24 7.942 1.931 2.981 1.00 0.00 C ATOM 297 NE ARG A 24 9.173 1.670 2.234 1.00 0.00 N ATOM 298 CZ ARG A 24 10.321 2.318 2.408 1.00 0.00 C ATOM 299 NH1 ARG A 24 10.418 3.285 3.317 1.00 0.00 N ATOM 300 NH2 ARG A 24 11.371 1.992 1.664 1.00 0.00 N ATOM 0 H ARG A 24 4.732 -0.545 1.940 1.00 0.00 H new ATOM 0 HA ARG A 24 6.032 -0.069 -0.634 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.432 1.450 0.588 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.746 1.782 0.933 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.929 1.196 3.143 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.122 -0.050 2.837 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.617 2.956 2.803 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.137 1.839 4.050 1.00 0.00 H new ATOM 0 HE ARG A 24 9.149 0.936 1.527 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.609 3.533 3.886 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.302 3.778 3.445 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.292 1.251 0.967 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.257 2.482 1.789 1.00 0.00 H new ATOM 314 N ASP A 25 7.932 -1.663 -0.421 1.00 0.00 N ATOM 315 CA ASP A 25 8.990 -2.673 -0.358 1.00 0.00 C ATOM 316 C ASP A 25 8.418 -3.993 0.157 1.00 0.00 C ATOM 317 O ASP A 25 9.123 -4.801 0.761 1.00 0.00 O ATOM 318 CB ASP A 25 10.143 -2.216 0.558 1.00 0.00 C ATOM 319 CG ASP A 25 10.697 -0.845 0.202 1.00 0.00 C ATOM 320 OD1 ASP A 25 9.926 0.140 0.231 1.00 0.00 O ATOM 321 OD2 ASP A 25 11.907 -0.736 -0.069 1.00 0.00 O ATOM 0 H ASP A 25 7.791 -1.263 -1.349 1.00 0.00 H new ATOM 0 HA ASP A 25 9.386 -2.812 -1.364 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.792 -2.200 1.590 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.949 -2.949 0.507 1.00 0.00 H new ATOM 326 N GLY A 26 7.121 -4.195 -0.078 1.00 0.00 N ATOM 327 CA GLY A 26 6.451 -5.399 0.374 1.00 0.00 C ATOM 328 C GLY A 26 6.116 -5.348 1.855 1.00 0.00 C ATOM 329 O GLY A 26 5.774 -6.365 2.457 1.00 0.00 O ATOM 0 H GLY A 26 6.521 -3.538 -0.578 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.535 -5.540 -0.199 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.086 -6.262 0.177 1.00 0.00 H new ATOM 333 N LEU A 27 6.212 -4.162 2.443 1.00 0.00 N ATOM 334 CA LEU A 27 5.921 -3.981 3.855 1.00 0.00 C ATOM 335 C LEU A 27 4.700 -3.085 4.045 1.00 0.00 C ATOM 336 O LEU A 27 4.612 -1.997 3.460 1.00 0.00 O ATOM 337 CB LEU A 27 7.129 -3.374 4.575 1.00 0.00 C ATOM 338 CG LEU A 27 8.411 -4.209 4.517 1.00 0.00 C ATOM 339 CD1 LEU A 27 9.562 -3.462 5.173 1.00 0.00 C ATOM 340 CD2 LEU A 27 8.202 -5.559 5.188 1.00 0.00 C ATOM 0 H LEU A 27 6.491 -3.309 1.959 1.00 0.00 H new ATOM 0 HA LEU A 27 5.706 -4.959 4.285 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.333 -2.394 4.144 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.866 -3.214 5.621 1.00 0.00 H new ATOM 0 HG LEU A 27 8.662 -4.381 3.470 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.466 -4.070 5.123 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.729 -2.520 4.651 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.318 -3.260 6.216 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.124 -6.138 5.136 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.926 -5.408 6.232 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.405 -6.100 4.677 1.00 0.00 H new ATOM 352 N PRO A 28 3.735 -3.532 4.866 1.00 0.00 N ATOM 353 CA PRO A 28 2.503 -2.784 5.143 1.00 0.00 C ATOM 354 C PRO A 28 2.731 -1.590 6.069 1.00 0.00 C ATOM 355 O PRO A 28 2.072 -1.448 7.096 1.00 0.00 O ATOM 356 CB PRO A 28 1.605 -3.825 5.812 1.00 0.00 C ATOM 357 CG PRO A 28 2.549 -4.774 6.466 1.00 0.00 C ATOM 358 CD PRO A 28 3.772 -4.819 5.589 1.00 0.00 C ATOM 0 HA PRO A 28 2.078 -2.351 4.238 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.939 -3.364 6.541 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.975 -4.333 5.082 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.803 -4.440 7.472 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.102 -5.764 6.562 1.00 0.00 H new ATOM 0 HD2 PRO A 28 4.683 -4.921 6.178 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.741 -5.665 4.902 1.00 0.00 H new ATOM 366 N VAL A 29 3.671 -0.737 5.695 1.00 0.00 N ATOM 367 CA VAL A 29 3.995 0.442 6.482 1.00 0.00 C ATOM 368 C VAL A 29 3.105 1.607 6.074 1.00 0.00 C ATOM 369 O VAL A 29 2.821 2.504 6.865 1.00 0.00 O ATOM 370 CB VAL A 29 5.481 0.839 6.319 1.00 0.00 C ATOM 371 CG1 VAL A 29 5.846 1.997 7.236 1.00 0.00 C ATOM 372 CG2 VAL A 29 6.386 -0.356 6.583 1.00 0.00 C ATOM 0 H VAL A 29 4.226 -0.840 4.846 1.00 0.00 H new ATOM 0 HA VAL A 29 3.820 0.200 7.530 1.00 0.00 H new ATOM 0 HB VAL A 29 5.628 1.167 5.290 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.897 2.253 7.098 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.227 2.861 6.994 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.676 1.708 8.273 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.427 -0.057 6.464 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.226 -0.716 7.599 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.153 -1.152 5.875 1.00 0.00 H new TER 382 VAL A 29