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 125:sc= 1.18 USER MOD Set 1.2: A 23 THR OG1 : rot 177:sc= 1 USER MOD Single : A 1 CYS N :NH3+ 161:sc= 0.0709 (180deg=-0.00844) USER MOD Single : A 4 THR OG1 : rot 39:sc= 0.311 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 89:sc= 1.3 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.005 2.240 4.824 1.00 0.00 N ATOM 2 CA CYS A 1 1.954 3.189 4.478 1.00 0.00 C ATOM 3 C CYS A 1 0.672 2.857 5.237 1.00 0.00 C ATOM 4 O CYS A 1 -0.022 3.747 5.723 1.00 0.00 O ATOM 5 CB CYS A 1 1.711 3.196 2.966 1.00 0.00 C ATOM 6 SG CYS A 1 3.142 3.778 1.996 1.00 0.00 S ATOM 0 H3 CYS A 1 3.746 2.262 4.095 1.00 0.00 H new ATOM 0 HA CYS A 1 2.275 4.189 4.770 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.451 2.188 2.644 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.853 3.831 2.748 1.00 0.00 H new ATOM 11 N GLY A 2 0.374 1.564 5.343 1.00 0.00 N ATOM 12 CA GLY A 2 -0.814 1.118 6.059 1.00 0.00 C ATOM 13 C GLY A 2 -2.097 1.292 5.267 1.00 0.00 C ATOM 14 O GLY A 2 -3.018 0.487 5.388 1.00 0.00 O ATOM 0 H GLY A 2 0.936 0.812 4.944 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.698 0.066 6.321 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.895 1.672 6.994 1.00 0.00 H new ATOM 18 N GLU A 3 -2.156 2.356 4.477 1.00 0.00 N ATOM 19 CA GLU A 3 -3.327 2.671 3.668 1.00 0.00 C ATOM 20 C GLU A 3 -3.752 1.504 2.779 1.00 0.00 C ATOM 21 O GLU A 3 -2.920 0.803 2.190 1.00 0.00 O ATOM 22 CB GLU A 3 -3.054 3.896 2.800 1.00 0.00 C ATOM 23 CG GLU A 3 -1.801 3.768 1.952 1.00 0.00 C ATOM 24 CD GLU A 3 -1.747 4.789 0.843 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.598 4.726 -0.064 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.858 5.658 0.876 1.00 0.00 O ATOM 0 H GLU A 3 -1.393 3.026 4.379 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.144 2.877 4.360 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.910 4.067 2.147 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.962 4.773 3.441 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.923 3.880 2.588 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.758 2.767 1.522 1.00 0.00 H new ATOM 33 N THR A 4 -5.055 1.314 2.683 1.00 0.00 N ATOM 34 CA THR A 4 -5.620 0.260 1.868 1.00 0.00 C ATOM 35 C THR A 4 -5.855 0.767 0.448 1.00 0.00 C ATOM 36 O THR A 4 -6.592 1.734 0.244 1.00 0.00 O ATOM 37 CB THR A 4 -6.952 -0.224 2.469 1.00 0.00 C ATOM 38 OG1 THR A 4 -7.809 0.900 2.713 1.00 0.00 O ATOM 39 CG2 THR A 4 -6.721 -0.980 3.769 1.00 0.00 C ATOM 0 H THR A 4 -5.748 1.885 3.167 1.00 0.00 H new ATOM 0 HA THR A 4 -4.918 -0.573 1.842 1.00 0.00 H new ATOM 0 HB THR A 4 -7.424 -0.900 1.756 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.714 1.548 1.984 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.678 -1.311 4.173 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.088 -1.847 3.578 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.231 -0.325 4.489 1.00 0.00 H new ATOM 47 N CYS A 5 -5.239 0.122 -0.530 1.00 0.00 N ATOM 48 CA CYS A 5 -5.397 0.531 -1.918 1.00 0.00 C ATOM 49 C CYS A 5 -6.606 -0.156 -2.542 1.00 0.00 C ATOM 50 O CYS A 5 -6.488 -0.905 -3.510 1.00 0.00 O ATOM 51 CB CYS A 5 -4.126 0.239 -2.721 1.00 0.00 C ATOM 52 SG CYS A 5 -3.585 -1.501 -2.675 1.00 0.00 S ATOM 0 H CYS A 5 -4.628 -0.683 -0.391 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.566 1.607 -1.941 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.293 0.527 -3.759 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.320 0.867 -2.342 1.00 0.00 H new ATOM 57 N PHE A 6 -7.773 0.115 -1.969 1.00 0.00 N ATOM 58 CA PHE A 6 -9.027 -0.459 -2.445 1.00 0.00 C ATOM 59 C PHE A 6 -9.224 -0.158 -3.928 1.00 0.00 C ATOM 60 O PHE A 6 -9.654 -1.016 -4.697 1.00 0.00 O ATOM 61 CB PHE A 6 -10.198 0.105 -1.631 1.00 0.00 C ATOM 62 CG PHE A 6 -11.535 -0.482 -1.989 1.00 0.00 C ATOM 63 CD1 PHE A 6 -11.738 -1.852 -1.956 1.00 0.00 C ATOM 64 CD2 PHE A 6 -12.587 0.339 -2.361 1.00 0.00 C ATOM 65 CE1 PHE A 6 -12.966 -2.392 -2.286 1.00 0.00 C ATOM 66 CE2 PHE A 6 -13.817 -0.195 -2.692 1.00 0.00 C ATOM 67 CZ PHE A 6 -14.007 -1.563 -2.654 1.00 0.00 C ATOM 0 H PHE A 6 -7.877 0.735 -1.166 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.990 -1.541 -2.315 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.008 -0.071 -0.572 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -10.238 1.185 -1.773 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -10.927 -2.505 -1.669 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -12.444 1.409 -2.393 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -13.112 -3.462 -2.256 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -14.629 0.456 -2.980 1.00 0.00 H new ATOM 0 HZ PHE A 6 -14.968 -1.983 -2.912 1.00 0.00 H new ATOM 77 N GLY A 7 -8.890 1.066 -4.323 1.00 0.00 N ATOM 78 CA GLY A 7 -9.025 1.460 -5.711 1.00 0.00 C ATOM 79 C GLY A 7 -7.760 1.219 -6.515 1.00 0.00 C ATOM 80 O GLY A 7 -7.562 1.832 -7.563 1.00 0.00 O ATOM 0 H GLY A 7 -8.528 1.792 -3.705 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.848 0.907 -6.163 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.286 2.517 -5.760 1.00 0.00 H new ATOM 84 N GLY A 8 -6.903 0.324 -6.032 1.00 0.00 N ATOM 85 CA GLY A 8 -5.665 0.012 -6.730 1.00 0.00 C ATOM 86 C GLY A 8 -4.583 1.070 -6.566 1.00 0.00 C ATOM 87 O GLY A 8 -3.396 0.753 -6.546 1.00 0.00 O ATOM 0 H GLY A 8 -7.044 -0.194 -5.165 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.285 -0.943 -6.366 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.879 -0.114 -7.791 1.00 0.00 H new ATOM 91 N THR A 9 -4.985 2.324 -6.468 1.00 0.00 N ATOM 92 CA THR A 9 -4.042 3.420 -6.326 1.00 0.00 C ATOM 93 C THR A 9 -3.724 3.697 -4.856 1.00 0.00 C ATOM 94 O THR A 9 -4.568 3.495 -3.980 1.00 0.00 O ATOM 95 CB THR A 9 -4.596 4.701 -6.972 1.00 0.00 C ATOM 96 OG1 THR A 9 -5.335 4.363 -8.152 1.00 0.00 O ATOM 97 CG2 THR A 9 -3.473 5.662 -7.339 1.00 0.00 C ATOM 0 H THR A 9 -5.964 2.611 -6.484 1.00 0.00 H new ATOM 0 HA THR A 9 -3.124 3.123 -6.834 1.00 0.00 H new ATOM 0 HB THR A 9 -5.248 5.192 -6.250 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.689 5.180 -8.562 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.895 6.558 -7.794 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.921 5.937 -6.440 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.798 5.180 -8.046 1.00 0.00 H new ATOM 105 N CYS A 10 -2.514 4.172 -4.609 1.00 0.00 N ATOM 106 CA CYS A 10 -2.067 4.506 -3.263 1.00 0.00 C ATOM 107 C CYS A 10 -1.824 6.008 -3.171 1.00 0.00 C ATOM 108 O CYS A 10 -1.524 6.655 -4.177 1.00 0.00 O ATOM 109 CB CYS A 10 -0.786 3.745 -2.903 1.00 0.00 C ATOM 110 SG CYS A 10 -0.918 1.933 -3.093 1.00 0.00 S ATOM 0 H CYS A 10 -1.814 4.337 -5.333 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.842 4.213 -2.555 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.028 4.107 -3.531 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.518 3.973 -1.871 1.00 0.00 H new ATOM 115 N ASN A 11 -1.963 6.553 -1.977 1.00 0.00 N ATOM 116 CA ASN A 11 -1.770 7.979 -1.750 1.00 0.00 C ATOM 117 C ASN A 11 -0.305 8.280 -1.454 1.00 0.00 C ATOM 118 O ASN A 11 0.188 9.377 -1.721 1.00 0.00 O ATOM 119 CB ASN A 11 -2.643 8.444 -0.580 1.00 0.00 C ATOM 120 CG ASN A 11 -2.468 9.917 -0.259 1.00 0.00 C ATOM 121 OD1 ASN A 11 -2.843 10.788 -1.043 1.00 0.00 O ATOM 122 ND2 ASN A 11 -1.892 10.206 0.898 1.00 0.00 N ATOM 0 H ASN A 11 -2.211 6.026 -1.140 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.061 8.517 -2.652 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -3.690 8.251 -0.815 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.401 7.854 0.304 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.746 11.179 1.166 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.595 9.455 1.521 1.00 0.00 H new ATOM 129 N THR A 12 0.382 7.306 -0.886 1.00 0.00 N ATOM 130 CA THR A 12 1.777 7.470 -0.530 1.00 0.00 C ATOM 131 C THR A 12 2.699 6.798 -1.547 1.00 0.00 C ATOM 132 O THR A 12 2.622 5.587 -1.777 1.00 0.00 O ATOM 133 CB THR A 12 2.043 6.874 0.863 1.00 0.00 C ATOM 134 OG1 THR A 12 1.018 7.296 1.772 1.00 0.00 O ATOM 135 CG2 THR A 12 3.403 7.301 1.388 1.00 0.00 C ATOM 0 H THR A 12 -0.006 6.390 -0.661 1.00 0.00 H new ATOM 0 HA THR A 12 1.989 8.539 -0.524 1.00 0.00 H new ATOM 0 HB THR A 12 2.035 5.787 0.779 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.274 6.659 1.745 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.565 6.866 2.374 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.181 6.956 0.707 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.440 8.388 1.461 1.00 0.00 H new ATOM 143 N PRO A 13 3.592 7.588 -2.167 1.00 0.00 N ATOM 144 CA PRO A 13 4.545 7.093 -3.160 1.00 0.00 C ATOM 145 C PRO A 13 5.571 6.148 -2.542 1.00 0.00 C ATOM 146 O PRO A 13 5.995 6.333 -1.401 1.00 0.00 O ATOM 147 CB PRO A 13 5.235 8.362 -3.683 1.00 0.00 C ATOM 148 CG PRO A 13 4.385 9.497 -3.217 1.00 0.00 C ATOM 149 CD PRO A 13 3.740 9.032 -1.946 1.00 0.00 C ATOM 0 HA PRO A 13 4.050 6.519 -3.943 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.250 8.446 -3.294 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.310 8.348 -4.770 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.986 10.390 -3.046 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.635 9.755 -3.964 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.360 9.247 -1.076 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.778 9.517 -1.780 1.00 0.00 H new ATOM 157 N GLY A 14 5.958 5.131 -3.294 1.00 0.00 N ATOM 158 CA GLY A 14 6.916 4.172 -2.799 1.00 0.00 C ATOM 159 C GLY A 14 6.253 2.868 -2.425 1.00 0.00 C ATOM 160 O GLY A 14 6.856 1.803 -2.520 1.00 0.00 O ATOM 0 H GLY A 14 5.624 4.954 -4.241 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.676 3.990 -3.559 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.428 4.584 -1.929 1.00 0.00 H new ATOM 164 N CYS A 15 4.999 2.955 -2.016 1.00 0.00 N ATOM 165 CA CYS A 15 4.238 1.777 -1.643 1.00 0.00 C ATOM 166 C CYS A 15 3.554 1.186 -2.866 1.00 0.00 C ATOM 167 O CYS A 15 3.030 1.909 -3.714 1.00 0.00 O ATOM 168 CB CYS A 15 3.214 2.119 -0.556 1.00 0.00 C ATOM 169 SG CYS A 15 3.889 2.099 1.140 1.00 0.00 S ATOM 0 H CYS A 15 4.486 3.833 -1.934 1.00 0.00 H new ATOM 0 HA CYS A 15 4.922 1.032 -1.238 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.801 3.107 -0.759 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.388 1.410 -0.615 1.00 0.00 H new ATOM 174 N SER A 16 3.572 -0.132 -2.950 1.00 0.00 N ATOM 175 CA SER A 16 2.964 -0.848 -4.051 1.00 0.00 C ATOM 176 C SER A 16 1.637 -1.426 -3.595 1.00 0.00 C ATOM 177 O SER A 16 1.510 -1.867 -2.450 1.00 0.00 O ATOM 178 CB SER A 16 3.898 -1.960 -4.527 1.00 0.00 C ATOM 179 OG SER A 16 5.196 -1.451 -4.777 1.00 0.00 O ATOM 0 H SER A 16 4.010 -0.735 -2.254 1.00 0.00 H new ATOM 0 HA SER A 16 2.790 -0.166 -4.884 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.949 -2.746 -3.774 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.499 -2.413 -5.434 1.00 0.00 H new ATOM 0 HG SER A 16 5.780 -2.178 -5.079 1.00 0.00 H new ATOM 185 N CYS A 17 0.645 -1.401 -4.465 1.00 0.00 N ATOM 186 CA CYS A 17 -0.660 -1.910 -4.104 1.00 0.00 C ATOM 187 C CYS A 17 -0.670 -3.425 -4.033 1.00 0.00 C ATOM 188 O CYS A 17 -0.534 -4.119 -5.041 1.00 0.00 O ATOM 189 CB CYS A 17 -1.730 -1.441 -5.080 1.00 0.00 C ATOM 190 SG CYS A 17 -3.412 -1.992 -4.639 1.00 0.00 S ATOM 0 H CYS A 17 0.718 -1.038 -5.415 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.886 -1.513 -3.114 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.714 -0.352 -5.128 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.486 -1.808 -6.077 1.00 0.00 H new ATOM 195 N THR A 18 -0.883 -3.912 -2.835 1.00 0.00 N ATOM 196 CA THR A 18 -0.982 -5.327 -2.571 1.00 0.00 C ATOM 197 C THR A 18 -2.387 -5.567 -2.048 1.00 0.00 C ATOM 198 O THR A 18 -2.586 -5.844 -0.864 1.00 0.00 O ATOM 199 CB THR A 18 0.072 -5.790 -1.542 1.00 0.00 C ATOM 200 OG1 THR A 18 1.364 -5.285 -1.911 1.00 0.00 O ATOM 201 CG2 THR A 18 0.130 -7.310 -1.466 1.00 0.00 C ATOM 0 H THR A 18 -0.994 -3.329 -2.005 1.00 0.00 H new ATOM 0 HA THR A 18 -0.791 -5.900 -3.478 1.00 0.00 H new ATOM 0 HB THR A 18 -0.214 -5.402 -0.564 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.745 -4.781 -1.161 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.880 -7.609 -0.734 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.844 -7.697 -1.166 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.395 -7.713 -2.443 1.00 0.00 H new ATOM 209 N TRP A 19 -3.350 -5.358 -2.953 1.00 0.00 N ATOM 210 CA TRP A 19 -4.782 -5.452 -2.666 1.00 0.00 C ATOM 211 C TRP A 19 -5.096 -6.440 -1.545 1.00 0.00 C ATOM 212 O TRP A 19 -4.663 -7.593 -1.572 1.00 0.00 O ATOM 213 CB TRP A 19 -5.549 -5.845 -3.931 1.00 0.00 C ATOM 214 CG TRP A 19 -6.887 -5.177 -4.046 1.00 0.00 C ATOM 215 CD1 TRP A 19 -7.184 -4.057 -4.769 1.00 0.00 C ATOM 216 CD2 TRP A 19 -8.102 -5.568 -3.396 1.00 0.00 C ATOM 217 NE1 TRP A 19 -8.514 -3.740 -4.623 1.00 0.00 N ATOM 218 CE2 TRP A 19 -9.097 -4.652 -3.784 1.00 0.00 C ATOM 219 CE3 TRP A 19 -8.446 -6.608 -2.531 1.00 0.00 C ATOM 220 CZ2 TRP A 19 -10.411 -4.747 -3.333 1.00 0.00 C ATOM 221 CZ3 TRP A 19 -9.746 -6.699 -2.080 1.00 0.00 C ATOM 222 CH2 TRP A 19 -10.717 -5.774 -2.482 1.00 0.00 C ATOM 0 H TRP A 19 -3.150 -5.114 -3.923 1.00 0.00 H new ATOM 0 HA TRP A 19 -5.101 -4.466 -2.327 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -4.948 -5.592 -4.805 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.688 -6.926 -3.942 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.477 -3.502 -5.368 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -8.989 -2.954 -5.067 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -7.706 -7.330 -2.220 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.162 -4.036 -3.644 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -10.020 -7.497 -1.406 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -11.727 -5.873 -2.113 1.00 0.00 H new ATOM 233 N PRO A 20 -5.848 -5.985 -0.529 1.00 0.00 N ATOM 234 CA PRO A 20 -6.381 -4.628 -0.461 1.00 0.00 C ATOM 235 C PRO A 20 -5.551 -3.667 0.395 1.00 0.00 C ATOM 236 O PRO A 20 -6.109 -2.771 1.026 1.00 0.00 O ATOM 237 CB PRO A 20 -7.727 -4.883 0.209 1.00 0.00 C ATOM 238 CG PRO A 20 -7.473 -6.015 1.158 1.00 0.00 C ATOM 239 CD PRO A 20 -6.265 -6.769 0.641 1.00 0.00 C ATOM 0 HA PRO A 20 -6.406 -4.146 -1.438 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -8.081 -3.997 0.736 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.491 -5.145 -0.524 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.290 -5.640 2.165 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.341 -6.672 1.215 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -5.475 -6.824 1.390 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -6.518 -7.794 0.369 1.00 0.00 H new ATOM 247 N ILE A 21 -4.233 -3.837 0.436 1.00 0.00 N ATOM 248 CA ILE A 21 -3.390 -2.967 1.247 1.00 0.00 C ATOM 249 C ILE A 21 -2.106 -2.577 0.517 1.00 0.00 C ATOM 250 O ILE A 21 -1.462 -3.397 -0.125 1.00 0.00 O ATOM 251 CB ILE A 21 -3.025 -3.635 2.599 1.00 0.00 C ATOM 252 CG1 ILE A 21 -2.237 -4.930 2.371 1.00 0.00 C ATOM 253 CG2 ILE A 21 -4.285 -3.918 3.411 1.00 0.00 C ATOM 254 CD1 ILE A 21 -1.751 -5.583 3.648 1.00 0.00 C ATOM 0 H ILE A 21 -3.730 -4.561 -0.077 1.00 0.00 H new ATOM 0 HA ILE A 21 -3.971 -2.065 1.437 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.395 -2.945 3.160 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.866 -5.636 1.829 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.379 -4.715 1.735 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.011 -4.387 4.356 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.809 -2.983 3.608 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.937 -4.587 2.850 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.202 -6.493 3.405 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.095 -4.895 4.181 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.605 -5.831 4.278 1.00 0.00 H new ATOM 266 N CYS A 22 -1.737 -1.315 0.625 1.00 0.00 N ATOM 267 CA CYS A 22 -0.522 -0.824 -0.013 1.00 0.00 C ATOM 268 C CYS A 22 0.665 -1.076 0.897 1.00 0.00 C ATOM 269 O CYS A 22 0.578 -0.931 2.120 1.00 0.00 O ATOM 270 CB CYS A 22 -0.640 0.655 -0.345 1.00 0.00 C ATOM 271 SG CYS A 22 0.401 1.195 -1.736 1.00 0.00 S ATOM 0 H CYS A 22 -2.257 -0.609 1.146 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.375 -1.361 -0.950 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.681 0.882 -0.576 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.376 1.236 0.539 1.00 0.00 H new ATOM 276 N THR A 23 1.759 -1.478 0.293 1.00 0.00 N ATOM 277 CA THR A 23 2.980 -1.801 1.021 1.00 0.00 C ATOM 278 C THR A 23 4.220 -1.473 0.196 1.00 0.00 C ATOM 279 O THR A 23 4.306 -1.835 -0.975 1.00 0.00 O ATOM 280 CB THR A 23 3.011 -3.304 1.378 1.00 0.00 C ATOM 281 OG1 THR A 23 2.617 -4.085 0.243 1.00 0.00 O ATOM 282 CG2 THR A 23 2.099 -3.626 2.553 1.00 0.00 C ATOM 0 H THR A 23 1.835 -1.593 -0.718 1.00 0.00 H new ATOM 0 HA THR A 23 2.985 -1.199 1.930 1.00 0.00 H new ATOM 0 HB THR A 23 4.033 -3.551 1.665 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.687 -5.038 0.461 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.150 -4.693 2.772 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.420 -3.061 3.428 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.073 -3.356 2.302 1.00 0.00 H new ATOM 290 N ARG A 24 5.197 -0.812 0.805 1.00 0.00 N ATOM 291 CA ARG A 24 6.421 -0.483 0.103 1.00 0.00 C ATOM 292 C ARG A 24 7.431 -1.590 0.336 1.00 0.00 C ATOM 293 O ARG A 24 7.712 -1.937 1.482 1.00 0.00 O ATOM 294 CB ARG A 24 6.976 0.872 0.554 1.00 0.00 C ATOM 295 CG ARG A 24 7.483 0.916 1.988 1.00 0.00 C ATOM 296 CD ARG A 24 8.402 2.112 2.212 1.00 0.00 C ATOM 297 NE ARG A 24 9.404 2.245 1.146 1.00 0.00 N ATOM 298 CZ ARG A 24 10.322 1.316 0.847 1.00 0.00 C ATOM 299 NH1 ARG A 24 10.479 0.244 1.613 1.00 0.00 N ATOM 300 NH2 ARG A 24 11.107 1.467 -0.212 1.00 0.00 N ATOM 0 H ARG A 24 5.162 -0.498 1.775 1.00 0.00 H new ATOM 0 HA ARG A 24 6.211 -0.400 -0.963 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.792 1.153 -0.112 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.196 1.624 0.438 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.638 0.970 2.674 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.019 -0.005 2.215 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.805 3.023 2.264 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.907 2.006 3.172 1.00 0.00 H new ATOM 0 HE ARG A 24 9.401 3.104 0.596 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.897 0.119 2.441 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.182 -0.455 1.374 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.013 2.293 -0.803 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.804 0.757 -0.435 1.00 0.00 H new ATOM 314 N ASP A 25 7.944 -2.163 -0.746 1.00 0.00 N ATOM 315 CA ASP A 25 8.905 -3.268 -0.665 1.00 0.00 C ATOM 316 C ASP A 25 8.286 -4.422 0.124 1.00 0.00 C ATOM 317 O ASP A 25 8.979 -5.176 0.804 1.00 0.00 O ATOM 318 CB ASP A 25 10.216 -2.826 0.004 1.00 0.00 C ATOM 319 CG ASP A 25 10.928 -1.709 -0.739 1.00 0.00 C ATOM 320 OD1 ASP A 25 10.477 -1.331 -1.838 1.00 0.00 O ATOM 321 OD2 ASP A 25 11.932 -1.185 -0.203 1.00 0.00 O ATOM 0 H ASP A 25 7.711 -1.882 -1.698 1.00 0.00 H new ATOM 0 HA ASP A 25 9.139 -3.592 -1.679 1.00 0.00 H new ATOM 0 HB2 ASP A 25 10.003 -2.497 1.021 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.883 -3.684 0.080 1.00 0.00 H new ATOM 326 N GLY A 26 6.961 -4.534 0.033 1.00 0.00 N ATOM 327 CA GLY A 26 6.240 -5.572 0.745 1.00 0.00 C ATOM 328 C GLY A 26 6.080 -5.261 2.225 1.00 0.00 C ATOM 329 O GLY A 26 5.632 -6.106 2.997 1.00 0.00 O ATOM 0 H GLY A 26 6.372 -3.917 -0.527 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.255 -5.699 0.295 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.767 -6.519 0.631 1.00 0.00 H new ATOM 333 N LEU A 27 6.446 -4.047 2.622 1.00 0.00 N ATOM 334 CA LEU A 27 6.347 -3.634 4.014 1.00 0.00 C ATOM 335 C LEU A 27 5.173 -2.679 4.221 1.00 0.00 C ATOM 336 O LEU A 27 5.026 -1.681 3.501 1.00 0.00 O ATOM 337 CB LEU A 27 7.647 -2.965 4.467 1.00 0.00 C ATOM 338 CG LEU A 27 8.901 -3.836 4.361 1.00 0.00 C ATOM 339 CD1 LEU A 27 10.137 -3.036 4.740 1.00 0.00 C ATOM 340 CD2 LEU A 27 8.771 -5.069 5.243 1.00 0.00 C ATOM 0 H LEU A 27 6.815 -3.331 1.996 1.00 0.00 H new ATOM 0 HA LEU A 27 6.176 -4.527 4.616 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.799 -2.064 3.873 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.531 -2.648 5.503 1.00 0.00 H new ATOM 0 HG LEU A 27 9.007 -4.164 3.327 1.00 0.00 H new ATOM 0 HD11 LEU A 27 11.020 -3.670 4.659 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.239 -2.184 4.068 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.039 -2.679 5.765 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.672 -5.676 5.155 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.641 -4.762 6.281 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.907 -5.653 4.926 1.00 0.00 H new ATOM 352 N PRO A 28 4.319 -2.976 5.214 1.00 0.00 N ATOM 353 CA PRO A 28 3.148 -2.159 5.541 1.00 0.00 C ATOM 354 C PRO A 28 3.517 -0.874 6.278 1.00 0.00 C ATOM 355 O PRO A 28 3.130 -0.669 7.427 1.00 0.00 O ATOM 356 CB PRO A 28 2.316 -3.080 6.434 1.00 0.00 C ATOM 357 CG PRO A 28 3.316 -3.966 7.093 1.00 0.00 C ATOM 358 CD PRO A 28 4.437 -4.148 6.104 1.00 0.00 C ATOM 0 HA PRO A 28 2.622 -1.822 4.648 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.745 -2.511 7.168 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.599 -3.657 5.850 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.682 -3.519 8.017 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.871 -4.925 7.357 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.407 -4.177 6.600 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.334 -5.082 5.551 1.00 0.00 H new ATOM 366 N VAL A 29 4.273 -0.017 5.612 1.00 0.00 N ATOM 367 CA VAL A 29 4.701 1.240 6.201 1.00 0.00 C ATOM 368 C VAL A 29 3.647 2.311 5.974 1.00 0.00 C ATOM 369 O VAL A 29 3.410 3.164 6.825 1.00 0.00 O ATOM 370 CB VAL A 29 6.054 1.707 5.618 1.00 0.00 C ATOM 371 CG1 VAL A 29 6.526 2.990 6.289 1.00 0.00 C ATOM 372 CG2 VAL A 29 7.103 0.613 5.760 1.00 0.00 C ATOM 0 H VAL A 29 4.604 -0.170 4.659 1.00 0.00 H new ATOM 0 HA VAL A 29 4.830 1.077 7.271 1.00 0.00 H new ATOM 0 HB VAL A 29 5.910 1.915 4.558 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.480 3.296 5.859 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.788 3.776 6.130 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.648 2.818 7.358 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.049 0.960 5.344 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.237 0.372 6.815 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.775 -0.277 5.223 1.00 0.00 H new