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 123:sc= 1.26 USER MOD Set 1.2: A 23 THR OG1 : rot 41:sc= 1.11 USER MOD Single : A 1 CYS N :NH3+ 154:sc= 1.06 (180deg=0.344) USER MOD Single : A 4 THR OG1 : rot 35:sc= 0.29 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.102 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 89:sc= 1.34 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.026 1.424 4.878 1.00 0.00 N ATOM 2 CA CYS A 1 2.112 2.448 4.388 1.00 0.00 C ATOM 3 C CYS A 1 0.803 2.406 5.171 1.00 0.00 C ATOM 4 O CYS A 1 0.256 3.441 5.549 1.00 0.00 O ATOM 5 CB CYS A 1 1.853 2.233 2.896 1.00 0.00 C ATOM 6 SG CYS A 1 3.301 1.579 2.000 1.00 0.00 S ATOM 0 H3 CYS A 1 3.685 1.155 4.119 1.00 0.00 H new ATOM 0 HA CYS A 1 2.563 3.430 4.530 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.018 1.543 2.775 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.553 3.179 2.446 1.00 0.00 H new ATOM 11 N GLY A 2 0.314 1.193 5.419 1.00 0.00 N ATOM 12 CA GLY A 2 -0.918 1.009 6.169 1.00 0.00 C ATOM 13 C GLY A 2 -2.167 1.286 5.353 1.00 0.00 C ATOM 14 O GLY A 2 -3.188 0.623 5.526 1.00 0.00 O ATOM 0 H GLY A 2 0.754 0.326 5.110 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.957 -0.014 6.544 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.907 1.667 7.038 1.00 0.00 H new ATOM 18 N GLU A 3 -2.085 2.279 4.481 1.00 0.00 N ATOM 19 CA GLU A 3 -3.206 2.675 3.641 1.00 0.00 C ATOM 20 C GLU A 3 -3.711 1.526 2.769 1.00 0.00 C ATOM 21 O GLU A 3 -2.928 0.765 2.185 1.00 0.00 O ATOM 22 CB GLU A 3 -2.814 3.853 2.751 1.00 0.00 C ATOM 23 CG GLU A 3 -1.610 3.571 1.870 1.00 0.00 C ATOM 24 CD GLU A 3 -1.484 4.556 0.732 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.406 4.623 -0.102 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.464 5.263 0.667 1.00 0.00 O ATOM 0 H GLU A 3 -1.241 2.833 4.335 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.015 2.969 4.310 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.662 4.119 2.120 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.600 4.718 3.379 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.705 3.603 2.476 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.688 2.562 1.466 1.00 0.00 H new ATOM 33 N THR A 4 -5.024 1.419 2.677 1.00 0.00 N ATOM 34 CA THR A 4 -5.655 0.395 1.873 1.00 0.00 C ATOM 35 C THR A 4 -5.867 0.914 0.454 1.00 0.00 C ATOM 36 O THR A 4 -6.571 1.905 0.251 1.00 0.00 O ATOM 37 CB THR A 4 -7.010 -0.011 2.482 1.00 0.00 C ATOM 38 OG1 THR A 4 -7.794 1.162 2.743 1.00 0.00 O ATOM 39 CG2 THR A 4 -6.816 -0.793 3.773 1.00 0.00 C ATOM 0 H THR A 4 -5.678 2.038 3.156 1.00 0.00 H new ATOM 0 HA THR A 4 -5.005 -0.480 1.849 1.00 0.00 H new ATOM 0 HB THR A 4 -7.529 -0.650 1.767 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.627 1.829 2.045 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.788 -1.067 4.182 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.241 -1.696 3.569 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.280 -0.177 4.495 1.00 0.00 H new ATOM 47 N CYS A 5 -5.265 0.256 -0.523 1.00 0.00 N ATOM 48 CA CYS A 5 -5.401 0.678 -1.910 1.00 0.00 C ATOM 49 C CYS A 5 -6.624 0.032 -2.548 1.00 0.00 C ATOM 50 O CYS A 5 -6.521 -0.730 -3.508 1.00 0.00 O ATOM 51 CB CYS A 5 -4.130 0.355 -2.704 1.00 0.00 C ATOM 52 SG CYS A 5 -3.633 -1.398 -2.660 1.00 0.00 S ATOM 0 H CYS A 5 -4.680 -0.568 -0.384 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.541 1.759 -1.928 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.281 0.650 -3.742 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.311 0.961 -2.316 1.00 0.00 H new ATOM 57 N PHE A 6 -7.788 0.349 -1.992 1.00 0.00 N ATOM 58 CA PHE A 6 -9.058 -0.181 -2.475 1.00 0.00 C ATOM 59 C PHE A 6 -9.229 0.095 -3.968 1.00 0.00 C ATOM 60 O PHE A 6 -9.673 -0.768 -4.724 1.00 0.00 O ATOM 61 CB PHE A 6 -10.215 0.446 -1.688 1.00 0.00 C ATOM 62 CG PHE A 6 -11.571 -0.095 -2.052 1.00 0.00 C ATOM 63 CD1 PHE A 6 -11.828 -1.455 -2.001 1.00 0.00 C ATOM 64 CD2 PHE A 6 -12.586 0.761 -2.446 1.00 0.00 C ATOM 65 CE1 PHE A 6 -13.073 -1.951 -2.334 1.00 0.00 C ATOM 66 CE2 PHE A 6 -13.834 0.270 -2.783 1.00 0.00 C ATOM 67 CZ PHE A 6 -14.078 -1.088 -2.726 1.00 0.00 C ATOM 0 H PHE A 6 -7.878 0.979 -1.195 1.00 0.00 H new ATOM 0 HA PHE A 6 -9.063 -1.261 -2.325 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.045 0.285 -0.623 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -10.210 1.524 -1.852 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -11.046 -2.135 -1.697 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -12.401 1.824 -2.491 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -13.261 -3.014 -2.288 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -14.617 0.948 -3.090 1.00 0.00 H new ATOM 0 HZ PHE A 6 -15.052 -1.474 -2.987 1.00 0.00 H new ATOM 77 N GLY A 7 -8.864 1.301 -4.386 1.00 0.00 N ATOM 78 CA GLY A 7 -8.978 1.667 -5.784 1.00 0.00 C ATOM 79 C GLY A 7 -7.702 1.411 -6.566 1.00 0.00 C ATOM 80 O GLY A 7 -7.492 1.999 -7.626 1.00 0.00 O ATOM 0 H GLY A 7 -8.491 2.032 -3.781 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.795 1.105 -6.236 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.238 2.723 -5.858 1.00 0.00 H new ATOM 84 N GLY A 8 -6.850 0.529 -6.048 1.00 0.00 N ATOM 85 CA GLY A 8 -5.601 0.204 -6.722 1.00 0.00 C ATOM 86 C GLY A 8 -4.530 1.273 -6.569 1.00 0.00 C ATOM 87 O GLY A 8 -3.338 0.974 -6.598 1.00 0.00 O ATOM 0 H GLY A 8 -7.002 0.032 -5.171 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.220 -0.739 -6.329 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.800 0.050 -7.783 1.00 0.00 H new ATOM 91 N THR A 9 -4.949 2.518 -6.427 1.00 0.00 N ATOM 92 CA THR A 9 -4.026 3.629 -6.291 1.00 0.00 C ATOM 93 C THR A 9 -3.650 3.881 -4.833 1.00 0.00 C ATOM 94 O THR A 9 -4.483 3.746 -3.934 1.00 0.00 O ATOM 95 CB THR A 9 -4.644 4.903 -6.890 1.00 0.00 C ATOM 96 OG1 THR A 9 -6.021 4.662 -7.220 1.00 0.00 O ATOM 97 CG2 THR A 9 -3.886 5.342 -8.134 1.00 0.00 C ATOM 0 H THR A 9 -5.933 2.786 -6.403 1.00 0.00 H new ATOM 0 HA THR A 9 -3.117 3.367 -6.833 1.00 0.00 H new ATOM 0 HB THR A 9 -4.578 5.700 -6.149 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.414 5.476 -7.600 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.343 6.245 -8.539 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.847 5.546 -7.874 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.924 4.550 -8.882 1.00 0.00 H new ATOM 105 N CYS A 10 -2.395 4.252 -4.614 1.00 0.00 N ATOM 106 CA CYS A 10 -1.894 4.541 -3.277 1.00 0.00 C ATOM 107 C CYS A 10 -1.606 6.032 -3.142 1.00 0.00 C ATOM 108 O CYS A 10 -1.301 6.704 -4.130 1.00 0.00 O ATOM 109 CB CYS A 10 -0.629 3.733 -2.980 1.00 0.00 C ATOM 110 SG CYS A 10 -0.845 1.927 -3.130 1.00 0.00 S ATOM 0 H CYS A 10 -1.700 4.360 -5.353 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.658 4.255 -2.554 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.161 4.051 -3.661 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.292 3.965 -1.970 1.00 0.00 H new ATOM 115 N ASN A 11 -1.716 6.539 -1.926 1.00 0.00 N ATOM 116 CA ASN A 11 -1.483 7.950 -1.647 1.00 0.00 C ATOM 117 C ASN A 11 -0.010 8.208 -1.337 1.00 0.00 C ATOM 118 O ASN A 11 0.486 9.326 -1.486 1.00 0.00 O ATOM 119 CB ASN A 11 -2.348 8.394 -0.462 1.00 0.00 C ATOM 120 CG ASN A 11 -2.168 9.859 -0.110 1.00 0.00 C ATOM 121 OD1 ASN A 11 -2.535 10.748 -0.876 1.00 0.00 O ATOM 122 ND2 ASN A 11 -1.596 10.121 1.057 1.00 0.00 N ATOM 0 H ASN A 11 -1.968 5.988 -1.105 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.754 8.525 -2.532 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -3.396 8.209 -0.696 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.103 7.785 0.408 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.447 11.088 1.346 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.305 9.356 1.666 1.00 0.00 H new ATOM 129 N THR A 12 0.680 7.175 -0.885 1.00 0.00 N ATOM 130 CA THR A 12 2.081 7.299 -0.525 1.00 0.00 C ATOM 131 C THR A 12 2.999 6.749 -1.617 1.00 0.00 C ATOM 132 O THR A 12 2.892 5.585 -2.015 1.00 0.00 O ATOM 133 CB THR A 12 2.360 6.543 0.787 1.00 0.00 C ATOM 134 OG1 THR A 12 1.339 6.845 1.746 1.00 0.00 O ATOM 135 CG2 THR A 12 3.721 6.909 1.355 1.00 0.00 C ATOM 0 H THR A 12 0.292 6.240 -0.759 1.00 0.00 H new ATOM 0 HA THR A 12 2.289 8.362 -0.400 1.00 0.00 H new ATOM 0 HB THR A 12 2.358 5.475 0.571 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.601 6.208 1.649 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.889 6.359 2.281 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.497 6.651 0.634 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.755 7.979 1.558 1.00 0.00 H new ATOM 143 N PRO A 13 3.928 7.588 -2.109 1.00 0.00 N ATOM 144 CA PRO A 13 4.884 7.194 -3.145 1.00 0.00 C ATOM 145 C PRO A 13 5.851 6.127 -2.637 1.00 0.00 C ATOM 146 O PRO A 13 6.284 6.165 -1.486 1.00 0.00 O ATOM 147 CB PRO A 13 5.631 8.492 -3.467 1.00 0.00 C ATOM 148 CG PRO A 13 5.461 9.344 -2.257 1.00 0.00 C ATOM 149 CD PRO A 13 4.121 8.984 -1.680 1.00 0.00 C ATOM 0 HA PRO A 13 4.394 6.756 -4.015 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.685 8.301 -3.671 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.218 8.976 -4.352 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.258 9.161 -1.536 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.502 10.402 -2.516 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.114 9.075 -0.594 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.332 9.634 -2.060 1.00 0.00 H new ATOM 157 N GLY A 14 6.172 5.166 -3.492 1.00 0.00 N ATOM 158 CA GLY A 14 7.065 4.099 -3.097 1.00 0.00 C ATOM 159 C GLY A 14 6.299 2.872 -2.653 1.00 0.00 C ATOM 160 O GLY A 14 6.826 1.762 -2.639 1.00 0.00 O ATOM 0 H GLY A 14 5.830 5.107 -4.451 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.717 3.840 -3.932 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.707 4.442 -2.286 1.00 0.00 H new ATOM 164 N CYS A 15 5.040 3.076 -2.305 1.00 0.00 N ATOM 165 CA CYS A 15 4.182 1.992 -1.874 1.00 0.00 C ATOM 166 C CYS A 15 3.514 1.347 -3.083 1.00 0.00 C ATOM 167 O CYS A 15 3.023 2.035 -3.978 1.00 0.00 O ATOM 168 CB CYS A 15 3.136 2.513 -0.885 1.00 0.00 C ATOM 169 SG CYS A 15 3.819 3.064 0.713 1.00 0.00 S ATOM 0 H CYS A 15 4.589 3.991 -2.314 1.00 0.00 H new ATOM 0 HA CYS A 15 4.783 1.236 -1.369 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.602 3.345 -1.344 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.404 1.727 -0.702 1.00 0.00 H new ATOM 174 N SER A 16 3.512 0.024 -3.103 1.00 0.00 N ATOM 175 CA SER A 16 2.918 -0.734 -4.186 1.00 0.00 C ATOM 176 C SER A 16 1.616 -1.350 -3.706 1.00 0.00 C ATOM 177 O SER A 16 1.546 -1.859 -2.585 1.00 0.00 O ATOM 178 CB SER A 16 3.886 -1.821 -4.649 1.00 0.00 C ATOM 179 OG SER A 16 5.178 -1.281 -4.865 1.00 0.00 O ATOM 0 H SER A 16 3.923 -0.552 -2.368 1.00 0.00 H new ATOM 0 HA SER A 16 2.712 -0.075 -5.029 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.937 -2.612 -3.901 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.518 -2.275 -5.569 1.00 0.00 H new ATOM 0 HG SER A 16 5.785 -1.992 -5.159 1.00 0.00 H new ATOM 185 N CYS A 17 0.584 -1.278 -4.527 1.00 0.00 N ATOM 186 CA CYS A 17 -0.708 -1.810 -4.146 1.00 0.00 C ATOM 187 C CYS A 17 -0.716 -3.329 -4.109 1.00 0.00 C ATOM 188 O CYS A 17 -0.474 -3.999 -5.114 1.00 0.00 O ATOM 189 CB CYS A 17 -1.804 -1.320 -5.086 1.00 0.00 C ATOM 190 SG CYS A 17 -3.474 -1.890 -4.625 1.00 0.00 S ATOM 0 H CYS A 17 0.616 -0.859 -5.456 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.906 -1.444 -3.139 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.794 -0.230 -5.105 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.581 -1.658 -6.098 1.00 0.00 H new ATOM 195 N THR A 18 -1.048 -3.844 -2.947 1.00 0.00 N ATOM 196 CA THR A 18 -1.165 -5.265 -2.716 1.00 0.00 C ATOM 197 C THR A 18 -2.553 -5.491 -2.143 1.00 0.00 C ATOM 198 O THR A 18 -2.712 -5.782 -0.956 1.00 0.00 O ATOM 199 CB THR A 18 -0.082 -5.780 -1.745 1.00 0.00 C ATOM 200 OG1 THR A 18 1.206 -5.300 -2.158 1.00 0.00 O ATOM 201 CG2 THR A 18 -0.062 -7.302 -1.703 1.00 0.00 C ATOM 0 H THR A 18 -1.248 -3.277 -2.123 1.00 0.00 H new ATOM 0 HA THR A 18 -1.021 -5.815 -3.646 1.00 0.00 H new ATOM 0 HB THR A 18 -0.316 -5.408 -0.747 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.617 -4.794 -1.426 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.711 -7.637 -1.011 1.00 0.00 H new ATOM 0 HG22 THR A 18 -1.032 -7.670 -1.369 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.150 -7.691 -2.699 1.00 0.00 H new ATOM 209 N TRP A 19 -3.545 -5.252 -3.007 1.00 0.00 N ATOM 210 CA TRP A 19 -4.968 -5.326 -2.671 1.00 0.00 C ATOM 211 C TRP A 19 -5.263 -6.312 -1.540 1.00 0.00 C ATOM 212 O TRP A 19 -4.845 -7.469 -1.580 1.00 0.00 O ATOM 213 CB TRP A 19 -5.781 -5.706 -3.910 1.00 0.00 C ATOM 214 CG TRP A 19 -7.100 -4.997 -3.990 1.00 0.00 C ATOM 215 CD1 TRP A 19 -7.378 -3.862 -4.698 1.00 0.00 C ATOM 216 CD2 TRP A 19 -8.312 -5.355 -3.317 1.00 0.00 C ATOM 217 NE1 TRP A 19 -8.693 -3.506 -4.519 1.00 0.00 N ATOM 218 CE2 TRP A 19 -9.286 -4.406 -3.674 1.00 0.00 C ATOM 219 CE3 TRP A 19 -8.668 -6.391 -2.450 1.00 0.00 C ATOM 220 CZ2 TRP A 19 -10.591 -4.463 -3.193 1.00 0.00 C ATOM 221 CZ3 TRP A 19 -9.959 -6.446 -1.971 1.00 0.00 C ATOM 222 CH2 TRP A 19 -10.911 -5.487 -2.344 1.00 0.00 C ATOM 0 H TRP A 19 -3.376 -4.996 -3.980 1.00 0.00 H new ATOM 0 HA TRP A 19 -5.259 -4.336 -2.319 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.199 -5.479 -4.803 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.954 -6.782 -3.908 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.668 -3.324 -5.309 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.153 -2.702 -4.946 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -7.943 -7.137 -2.160 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.325 -3.725 -3.480 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -10.242 -7.241 -1.297 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -11.916 -5.558 -1.954 1.00 0.00 H new ATOM 233 N PRO A 20 -5.982 -5.849 -0.505 1.00 0.00 N ATOM 234 CA PRO A 20 -6.498 -4.485 -0.422 1.00 0.00 C ATOM 235 C PRO A 20 -5.633 -3.535 0.412 1.00 0.00 C ATOM 236 O PRO A 20 -6.160 -2.624 1.046 1.00 0.00 O ATOM 237 CB PRO A 20 -7.828 -4.723 0.285 1.00 0.00 C ATOM 238 CG PRO A 20 -7.561 -5.859 1.226 1.00 0.00 C ATOM 239 CD PRO A 20 -6.377 -6.628 0.675 1.00 0.00 C ATOM 0 HA PRO A 20 -6.545 -4.003 -1.398 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -8.156 -3.833 0.822 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.615 -4.974 -0.426 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.346 -5.487 2.227 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.435 -6.505 1.307 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -5.568 -6.694 1.402 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -6.650 -7.649 0.409 1.00 0.00 H new ATOM 247 N ILE A 21 -4.319 -3.735 0.428 1.00 0.00 N ATOM 248 CA ILE A 21 -3.444 -2.880 1.218 1.00 0.00 C ATOM 249 C ILE A 21 -2.165 -2.529 0.462 1.00 0.00 C ATOM 250 O ILE A 21 -1.570 -3.363 -0.209 1.00 0.00 O ATOM 251 CB ILE A 21 -3.072 -3.545 2.568 1.00 0.00 C ATOM 252 CG1 ILE A 21 -2.315 -4.858 2.335 1.00 0.00 C ATOM 253 CG2 ILE A 21 -4.324 -3.795 3.402 1.00 0.00 C ATOM 254 CD1 ILE A 21 -1.816 -5.511 3.609 1.00 0.00 C ATOM 0 H ILE A 21 -3.842 -4.473 -0.091 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.000 -1.963 1.413 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.419 -2.865 3.115 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.969 -5.556 1.812 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.466 -4.665 1.680 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.045 -4.262 4.346 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.824 -2.847 3.600 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.999 -4.455 2.856 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.291 -6.434 3.363 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.135 -4.832 4.123 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.662 -5.737 4.258 1.00 0.00 H new ATOM 266 N CYS A 22 -1.744 -1.287 0.580 1.00 0.00 N ATOM 267 CA CYS A 22 -0.529 -0.836 -0.080 1.00 0.00 C ATOM 268 C CYS A 22 0.674 -1.175 0.783 1.00 0.00 C ATOM 269 O CYS A 22 0.605 -1.151 2.015 1.00 0.00 O ATOM 270 CB CYS A 22 -0.585 0.656 -0.374 1.00 0.00 C ATOM 271 SG CYS A 22 0.459 1.166 -1.774 1.00 0.00 S ATOM 0 H CYS A 22 -2.222 -0.570 1.125 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.437 -1.352 -1.036 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.617 0.938 -0.581 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.277 1.204 0.516 1.00 0.00 H new ATOM 276 N THR A 23 1.760 -1.518 0.127 1.00 0.00 N ATOM 277 CA THR A 23 2.985 -1.910 0.808 1.00 0.00 C ATOM 278 C THR A 23 4.219 -1.385 0.088 1.00 0.00 C ATOM 279 O THR A 23 4.368 -1.580 -1.114 1.00 0.00 O ATOM 280 CB THR A 23 3.089 -3.449 0.888 1.00 0.00 C ATOM 281 OG1 THR A 23 2.804 -4.024 -0.394 1.00 0.00 O ATOM 282 CG2 THR A 23 2.134 -4.022 1.924 1.00 0.00 C ATOM 0 H THR A 23 1.824 -1.535 -0.891 1.00 0.00 H new ATOM 0 HA THR A 23 2.944 -1.480 1.809 1.00 0.00 H new ATOM 0 HB THR A 23 4.106 -3.698 1.190 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.219 -3.481 -1.096 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.236 -5.107 1.952 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.371 -3.610 2.905 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.110 -3.760 1.659 1.00 0.00 H new ATOM 290 N ARG A 24 5.120 -0.753 0.824 1.00 0.00 N ATOM 291 CA ARG A 24 6.345 -0.248 0.241 1.00 0.00 C ATOM 292 C ARG A 24 7.431 -1.292 0.410 1.00 0.00 C ATOM 293 O ARG A 24 7.631 -1.792 1.515 1.00 0.00 O ATOM 294 CB ARG A 24 6.768 1.072 0.887 1.00 0.00 C ATOM 295 CG ARG A 24 6.995 0.998 2.389 1.00 0.00 C ATOM 296 CD ARG A 24 7.985 2.059 2.841 1.00 0.00 C ATOM 297 NE ARG A 24 9.303 1.855 2.240 1.00 0.00 N ATOM 298 CZ ARG A 24 10.336 2.677 2.384 1.00 0.00 C ATOM 299 NH1 ARG A 24 10.224 3.786 3.111 1.00 0.00 N ATOM 300 NH2 ARG A 24 11.484 2.379 1.790 1.00 0.00 N ATOM 0 H ARG A 24 5.023 -0.580 1.824 1.00 0.00 H new ATOM 0 HA ARG A 24 6.179 -0.051 -0.818 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.686 1.417 0.411 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.003 1.822 0.685 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.048 1.133 2.911 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.368 0.009 2.656 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.610 3.046 2.571 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.072 2.037 3.927 1.00 0.00 H new ATOM 0 HE ARG A 24 9.438 1.021 1.669 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.338 4.012 3.564 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.024 4.410 3.215 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.564 1.529 1.232 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.287 3.000 1.891 1.00 0.00 H new ATOM 314 N ASP A 25 8.100 -1.638 -0.684 1.00 0.00 N ATOM 315 CA ASP A 25 9.157 -2.653 -0.660 1.00 0.00 C ATOM 316 C ASP A 25 8.592 -3.977 -0.144 1.00 0.00 C ATOM 317 O ASP A 25 9.307 -4.796 0.429 1.00 0.00 O ATOM 318 CB ASP A 25 10.330 -2.209 0.227 1.00 0.00 C ATOM 319 CG ASP A 25 10.848 -0.827 -0.123 1.00 0.00 C ATOM 320 OD1 ASP A 25 11.339 -0.637 -1.251 1.00 0.00 O ATOM 321 OD2 ASP A 25 10.751 0.078 0.737 1.00 0.00 O ATOM 0 H ASP A 25 7.931 -1.231 -1.604 1.00 0.00 H new ATOM 0 HA ASP A 25 9.527 -2.784 -1.677 1.00 0.00 H new ATOM 0 HB2 ASP A 25 10.014 -2.219 1.270 1.00 0.00 H new ATOM 0 HB3 ASP A 25 11.142 -2.930 0.133 1.00 0.00 H new ATOM 326 N GLY A 26 7.287 -4.166 -0.342 1.00 0.00 N ATOM 327 CA GLY A 26 6.623 -5.371 0.116 1.00 0.00 C ATOM 328 C GLY A 26 6.349 -5.342 1.609 1.00 0.00 C ATOM 329 O GLY A 26 5.973 -6.353 2.198 1.00 0.00 O ATOM 0 H GLY A 26 6.677 -3.499 -0.815 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.683 -5.493 -0.422 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.241 -6.237 -0.122 1.00 0.00 H new ATOM 333 N LEU A 27 6.538 -4.181 2.223 1.00 0.00 N ATOM 334 CA LEU A 27 6.315 -4.026 3.651 1.00 0.00 C ATOM 335 C LEU A 27 5.087 -3.157 3.914 1.00 0.00 C ATOM 336 O LEU A 27 4.939 -2.070 3.336 1.00 0.00 O ATOM 337 CB LEU A 27 7.547 -3.408 4.319 1.00 0.00 C ATOM 338 CG LEU A 27 8.839 -4.214 4.178 1.00 0.00 C ATOM 339 CD1 LEU A 27 10.004 -3.463 4.801 1.00 0.00 C ATOM 340 CD2 LEU A 27 8.685 -5.586 4.820 1.00 0.00 C ATOM 0 H LEU A 27 6.846 -3.331 1.751 1.00 0.00 H new ATOM 0 HA LEU A 27 6.140 -5.014 4.078 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.709 -2.416 3.898 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.336 -3.273 5.380 1.00 0.00 H new ATOM 0 HG LEU A 27 9.045 -4.352 3.117 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.916 -4.051 4.692 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.128 -2.503 4.299 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.805 -3.296 5.859 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.614 -6.145 4.710 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.455 -5.468 5.879 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.875 -6.128 4.331 1.00 0.00 H new ATOM 352 N PRO A 28 4.185 -3.627 4.792 1.00 0.00 N ATOM 353 CA PRO A 28 2.954 -2.918 5.151 1.00 0.00 C ATOM 354 C PRO A 28 3.213 -1.733 6.077 1.00 0.00 C ATOM 355 O PRO A 28 2.606 -1.612 7.137 1.00 0.00 O ATOM 356 CB PRO A 28 2.106 -3.986 5.866 1.00 0.00 C ATOM 357 CG PRO A 28 2.847 -5.273 5.705 1.00 0.00 C ATOM 358 CD PRO A 28 4.287 -4.903 5.506 1.00 0.00 C ATOM 0 HA PRO A 28 2.467 -2.492 4.274 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.975 -3.740 6.920 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.110 -4.051 5.428 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.725 -5.905 6.585 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.468 -5.837 4.852 1.00 0.00 H new ATOM 0 HD2 PRO A 28 4.815 -4.798 6.454 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.823 -5.653 4.924 1.00 0.00 H new ATOM 366 N VAL A 29 4.119 -0.864 5.663 1.00 0.00 N ATOM 367 CA VAL A 29 4.470 0.312 6.444 1.00 0.00 C ATOM 368 C VAL A 29 3.540 1.465 6.096 1.00 0.00 C ATOM 369 O VAL A 29 3.293 2.355 6.905 1.00 0.00 O ATOM 370 CB VAL A 29 5.938 0.733 6.200 1.00 0.00 C ATOM 371 CG1 VAL A 29 6.336 1.891 7.106 1.00 0.00 C ATOM 372 CG2 VAL A 29 6.875 -0.449 6.405 1.00 0.00 C ATOM 0 H VAL A 29 4.629 -0.951 4.784 1.00 0.00 H new ATOM 0 HA VAL A 29 4.360 0.059 7.498 1.00 0.00 H new ATOM 0 HB VAL A 29 6.022 1.069 5.167 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.373 2.165 6.912 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.691 2.747 6.907 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.229 1.591 8.148 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.903 -0.133 6.229 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.778 -0.817 7.426 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.615 -1.245 5.707 1.00 0.00 H new TER 382 VAL A 29