USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, 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 Single : A 1 GLY N :NH3+ 171:sc= 0 (180deg=-0.0829) USER MOD Single : A 8 THR OG1 : rot 47:sc= 0.0832 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 79:sc= 1.22 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -170:sc= -0.0337 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0393 USER MOD Single : A 29 ASN : amide:sc= -2.26! C(o=-2.3!,f=-8.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 15.343 2.246 -5.723 1.00 0.00 N ATOM 2 CA GLY A 1 14.507 1.142 -5.291 1.00 0.00 C ATOM 3 C GLY A 1 13.474 1.578 -4.274 1.00 0.00 C ATOM 4 O GLY A 1 13.223 0.882 -3.291 1.00 0.00 O ATOM 0 H1 GLY A 1 16.129 1.882 -6.298 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.777 2.909 -6.290 1.00 0.00 H new ATOM 0 H3 GLY A 1 15.723 2.740 -4.891 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.004 0.708 -6.155 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.133 0.360 -4.860 1.00 0.00 H new ATOM 8 N LEU A 2 12.877 2.735 -4.516 1.00 0.00 N ATOM 9 CA LEU A 2 11.863 3.273 -3.623 1.00 0.00 C ATOM 10 C LEU A 2 10.545 2.525 -3.810 1.00 0.00 C ATOM 11 O LEU A 2 10.007 2.476 -4.916 1.00 0.00 O ATOM 12 CB LEU A 2 11.663 4.768 -3.892 1.00 0.00 C ATOM 13 CG LEU A 2 10.749 5.494 -2.902 1.00 0.00 C ATOM 14 CD1 LEU A 2 11.394 5.557 -1.527 1.00 0.00 C ATOM 15 CD2 LEU A 2 10.425 6.892 -3.407 1.00 0.00 C ATOM 0 H LEU A 2 13.078 3.321 -5.326 1.00 0.00 H new ATOM 0 HA LEU A 2 12.198 3.142 -2.594 1.00 0.00 H new ATOM 0 HB2 LEU A 2 12.638 5.255 -3.885 1.00 0.00 H new ATOM 0 HB3 LEU A 2 11.253 4.888 -4.895 1.00 0.00 H new ATOM 0 HG LEU A 2 9.818 4.934 -2.817 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.729 6.077 -0.837 1.00 0.00 H new ATOM 0 HD12 LEU A 2 11.576 4.546 -1.164 1.00 0.00 H new ATOM 0 HD13 LEU A 2 12.340 6.094 -1.593 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.774 7.395 -2.692 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.348 7.461 -3.521 1.00 0.00 H new ATOM 0 HD23 LEU A 2 9.920 6.823 -4.371 1.00 0.00 H new ATOM 27 N PRO A 3 10.013 1.923 -2.735 1.00 0.00 N ATOM 28 CA PRO A 3 8.758 1.171 -2.791 1.00 0.00 C ATOM 29 C PRO A 3 7.561 2.070 -3.075 1.00 0.00 C ATOM 30 O PRO A 3 7.070 2.769 -2.186 1.00 0.00 O ATOM 31 CB PRO A 3 8.637 0.545 -1.393 1.00 0.00 C ATOM 32 CG PRO A 3 9.987 0.686 -0.775 1.00 0.00 C ATOM 33 CD PRO A 3 10.595 1.913 -1.387 1.00 0.00 C ATOM 0 HA PRO A 3 8.766 0.436 -3.596 1.00 0.00 H new ATOM 0 HB2 PRO A 3 7.878 1.055 -0.799 1.00 0.00 H new ATOM 0 HB3 PRO A 3 8.342 -0.502 -1.456 1.00 0.00 H new ATOM 0 HG2 PRO A 3 9.912 0.786 0.308 1.00 0.00 H new ATOM 0 HG3 PRO A 3 10.600 -0.193 -0.972 1.00 0.00 H new ATOM 0 HD2 PRO A 3 10.339 2.813 -0.829 1.00 0.00 H new ATOM 0 HD3 PRO A 3 11.683 1.854 -1.416 1.00 0.00 H new ATOM 41 N VAL A 4 7.097 2.050 -4.319 1.00 0.00 N ATOM 42 CA VAL A 4 5.957 2.860 -4.727 1.00 0.00 C ATOM 43 C VAL A 4 4.669 2.269 -4.169 1.00 0.00 C ATOM 44 O VAL A 4 3.814 2.984 -3.646 1.00 0.00 O ATOM 45 CB VAL A 4 5.853 2.957 -6.266 1.00 0.00 C ATOM 46 CG1 VAL A 4 4.706 3.870 -6.675 1.00 0.00 C ATOM 47 CG2 VAL A 4 7.167 3.446 -6.862 1.00 0.00 C ATOM 0 H VAL A 4 7.495 1.479 -5.065 1.00 0.00 H new ATOM 0 HA VAL A 4 6.106 3.864 -4.329 1.00 0.00 H new ATOM 0 HB VAL A 4 5.648 1.960 -6.656 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.653 3.923 -7.762 1.00 0.00 H new ATOM 0 HG12 VAL A 4 3.769 3.474 -6.285 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.874 4.868 -6.271 1.00 0.00 H new ATOM 0 HG21 VAL A 4 7.074 3.508 -7.946 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.404 4.432 -6.461 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.965 2.749 -6.605 1.00 0.00 H new ATOM 57 N CYS A 5 4.568 0.952 -4.274 1.00 0.00 N ATOM 58 CA CYS A 5 3.419 0.207 -3.785 1.00 0.00 C ATOM 59 C CYS A 5 2.125 0.657 -4.463 1.00 0.00 C ATOM 60 O CYS A 5 1.941 0.432 -5.659 1.00 0.00 O ATOM 61 CB CYS A 5 3.323 0.332 -2.266 1.00 0.00 C ATOM 62 SG CYS A 5 4.720 -0.431 -1.381 1.00 0.00 S ATOM 0 H CYS A 5 5.285 0.368 -4.703 1.00 0.00 H new ATOM 0 HA CYS A 5 3.560 -0.844 -4.039 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.268 1.388 -2.000 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.395 -0.130 -1.930 1.00 0.00 H new ATOM 67 N GLY A 6 1.226 1.271 -3.698 1.00 0.00 N ATOM 68 CA GLY A 6 -0.041 1.710 -4.250 1.00 0.00 C ATOM 69 C GLY A 6 -1.014 0.559 -4.359 1.00 0.00 C ATOM 70 O GLY A 6 -2.042 0.650 -5.028 1.00 0.00 O ATOM 0 H GLY A 6 1.354 1.472 -2.706 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.465 2.491 -3.619 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.120 2.149 -5.235 1.00 0.00 H new ATOM 74 N GLU A 7 -0.676 -0.528 -3.680 1.00 0.00 N ATOM 75 CA GLU A 7 -1.496 -1.725 -3.664 1.00 0.00 C ATOM 76 C GLU A 7 -2.749 -1.487 -2.842 1.00 0.00 C ATOM 77 O GLU A 7 -2.697 -0.851 -1.790 1.00 0.00 O ATOM 78 CB GLU A 7 -0.708 -2.887 -3.066 1.00 0.00 C ATOM 79 CG GLU A 7 0.629 -3.134 -3.743 1.00 0.00 C ATOM 80 CD GLU A 7 1.558 -3.982 -2.901 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.248 -4.214 -1.718 1.00 0.00 O ATOM 82 OE2 GLU A 7 2.609 -4.405 -3.410 1.00 0.00 O ATOM 0 H GLU A 7 0.176 -0.602 -3.125 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.780 -1.969 -4.688 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -0.538 -2.692 -2.007 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.310 -3.793 -3.130 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.462 -3.626 -4.701 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.107 -2.178 -3.955 1.00 0.00 H new ATOM 89 N THR A 8 -3.870 -1.989 -3.314 1.00 0.00 N ATOM 90 CA THR A 8 -5.118 -1.819 -2.609 1.00 0.00 C ATOM 91 C THR A 8 -5.187 -2.735 -1.396 1.00 0.00 C ATOM 92 O THR A 8 -5.060 -3.954 -1.511 1.00 0.00 O ATOM 93 CB THR A 8 -6.311 -2.096 -3.528 1.00 0.00 C ATOM 94 OG1 THR A 8 -6.093 -3.315 -4.249 1.00 0.00 O ATOM 95 CG2 THR A 8 -6.528 -0.948 -4.503 1.00 0.00 C ATOM 0 H THR A 8 -3.941 -2.518 -4.183 1.00 0.00 H new ATOM 0 HA THR A 8 -5.164 -0.783 -2.274 1.00 0.00 H new ATOM 0 HB THR A 8 -7.205 -2.192 -2.912 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.787 -4.011 -3.630 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.381 -1.171 -5.144 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.721 -0.030 -3.947 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.637 -0.819 -5.117 1.00 0.00 H new ATOM 103 N CYS A 9 -5.402 -2.135 -0.244 1.00 0.00 N ATOM 104 CA CYS A 9 -5.502 -2.864 1.010 1.00 0.00 C ATOM 105 C CYS A 9 -6.960 -2.958 1.425 1.00 0.00 C ATOM 106 O CYS A 9 -7.299 -2.810 2.596 1.00 0.00 O ATOM 107 CB CYS A 9 -4.701 -2.146 2.086 1.00 0.00 C ATOM 108 SG CYS A 9 -4.515 -3.058 3.651 1.00 0.00 S ATOM 0 H CYS A 9 -5.513 -1.126 -0.147 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.100 -3.869 0.880 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.709 -1.926 1.692 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.180 -1.190 2.296 1.00 0.00 H new ATOM 113 N VAL A 10 -7.822 -3.181 0.450 1.00 0.00 N ATOM 114 CA VAL A 10 -9.251 -3.267 0.704 1.00 0.00 C ATOM 115 C VAL A 10 -9.574 -4.387 1.695 1.00 0.00 C ATOM 116 O VAL A 10 -10.452 -4.243 2.544 1.00 0.00 O ATOM 117 CB VAL A 10 -10.052 -3.451 -0.609 1.00 0.00 C ATOM 118 CG1 VAL A 10 -9.614 -4.704 -1.355 1.00 0.00 C ATOM 119 CG2 VAL A 10 -11.550 -3.481 -0.333 1.00 0.00 C ATOM 0 H VAL A 10 -7.558 -3.306 -0.527 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.555 -2.321 1.152 1.00 0.00 H new ATOM 0 HB VAL A 10 -9.840 -2.593 -1.248 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -10.195 -4.804 -2.272 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -8.555 -4.628 -1.603 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.777 -5.578 -0.725 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -12.090 -3.611 -1.271 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.780 -4.310 0.336 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -11.853 -2.543 0.133 1.00 0.00 H new ATOM 129 N GLY A 11 -8.843 -5.486 1.594 1.00 0.00 N ATOM 130 CA GLY A 11 -9.056 -6.603 2.494 1.00 0.00 C ATOM 131 C GLY A 11 -8.021 -6.656 3.601 1.00 0.00 C ATOM 132 O GLY A 11 -7.723 -7.729 4.122 1.00 0.00 O ATOM 0 H GLY A 11 -8.105 -5.626 0.904 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -10.051 -6.528 2.933 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -9.027 -7.534 1.928 1.00 0.00 H new ATOM 136 N GLY A 12 -7.482 -5.493 3.960 1.00 0.00 N ATOM 137 CA GLY A 12 -6.482 -5.415 5.014 1.00 0.00 C ATOM 138 C GLY A 12 -5.232 -6.219 4.706 1.00 0.00 C ATOM 139 O GLY A 12 -4.624 -6.801 5.603 1.00 0.00 O ATOM 0 H GLY A 12 -7.722 -4.597 3.536 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.207 -4.372 5.170 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.917 -5.773 5.947 1.00 0.00 H new ATOM 143 N THR A 13 -4.846 -6.253 3.438 1.00 0.00 N ATOM 144 CA THR A 13 -3.666 -6.986 3.024 1.00 0.00 C ATOM 145 C THR A 13 -3.066 -6.379 1.765 1.00 0.00 C ATOM 146 O THR A 13 -3.764 -5.722 0.990 1.00 0.00 O ATOM 147 CB THR A 13 -3.985 -8.477 2.786 1.00 0.00 C ATOM 148 OG1 THR A 13 -2.778 -9.215 2.541 1.00 0.00 O ATOM 149 CG2 THR A 13 -4.946 -8.662 1.618 1.00 0.00 C ATOM 0 H THR A 13 -5.337 -5.779 2.680 1.00 0.00 H new ATOM 0 HA THR A 13 -2.939 -6.915 3.833 1.00 0.00 H new ATOM 0 HB THR A 13 -4.465 -8.858 3.688 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.996 -10.159 2.394 1.00 0.00 H new ATOM 0 HG21 THR A 13 -5.149 -9.724 1.478 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.879 -8.139 1.828 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.499 -8.256 0.711 1.00 0.00 H new ATOM 157 N CYS A 14 -1.780 -6.621 1.569 1.00 0.00 N ATOM 158 CA CYS A 14 -1.060 -6.125 0.403 1.00 0.00 C ATOM 159 C CYS A 14 0.071 -7.087 0.046 1.00 0.00 C ATOM 160 O CYS A 14 -0.033 -8.282 0.327 1.00 0.00 O ATOM 161 CB CYS A 14 -0.530 -4.713 0.655 1.00 0.00 C ATOM 162 SG CYS A 14 -1.825 -3.431 0.620 1.00 0.00 S ATOM 0 H CYS A 14 -1.205 -7.166 2.212 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.746 -6.071 -0.442 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.032 -4.688 1.624 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.224 -4.477 -0.096 1.00 0.00 H new ATOM 167 N ASN A 15 1.135 -6.593 -0.585 1.00 0.00 N ATOM 168 CA ASN A 15 2.238 -7.465 -0.983 1.00 0.00 C ATOM 169 C ASN A 15 3.608 -6.900 -0.617 1.00 0.00 C ATOM 170 O ASN A 15 4.417 -7.600 -0.014 1.00 0.00 O ATOM 171 CB ASN A 15 2.200 -7.715 -2.497 1.00 0.00 C ATOM 172 CG ASN A 15 0.940 -8.422 -2.956 1.00 0.00 C ATOM 173 OD1 ASN A 15 0.693 -9.575 -2.608 1.00 0.00 O ATOM 174 ND2 ASN A 15 0.132 -7.731 -3.747 1.00 0.00 N ATOM 0 H ASN A 15 1.256 -5.610 -0.828 1.00 0.00 H new ATOM 0 HA ASN A 15 2.101 -8.396 -0.434 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.284 -6.761 -3.018 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.067 -8.311 -2.782 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -0.731 -8.154 -4.090 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.373 -6.776 -4.013 1.00 0.00 H new ATOM 181 N THR A 16 3.885 -5.660 -1.025 1.00 0.00 N ATOM 182 CA THR A 16 5.192 -5.044 -0.776 1.00 0.00 C ATOM 183 C THR A 16 5.477 -4.791 0.712 1.00 0.00 C ATOM 184 O THR A 16 4.920 -3.869 1.344 1.00 0.00 O ATOM 185 CB THR A 16 5.349 -3.726 -1.559 1.00 0.00 C ATOM 186 OG1 THR A 16 5.119 -3.956 -2.956 1.00 0.00 O ATOM 187 CG2 THR A 16 6.746 -3.147 -1.371 1.00 0.00 C ATOM 0 H THR A 16 3.226 -5.064 -1.527 1.00 0.00 H new ATOM 0 HA THR A 16 5.924 -5.771 -1.128 1.00 0.00 H new ATOM 0 HB THR A 16 4.617 -3.015 -1.176 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.155 -4.014 -3.124 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.833 -2.217 -1.933 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.919 -2.949 -0.313 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.487 -3.860 -1.732 1.00 0.00 H new ATOM 195 N PRO A 17 6.403 -5.586 1.283 1.00 0.00 N ATOM 196 CA PRO A 17 6.804 -5.443 2.673 1.00 0.00 C ATOM 197 C PRO A 17 7.503 -4.118 2.889 1.00 0.00 C ATOM 198 O PRO A 17 8.449 -3.771 2.183 1.00 0.00 O ATOM 199 CB PRO A 17 7.755 -6.618 2.913 1.00 0.00 C ATOM 200 CG PRO A 17 8.260 -6.983 1.560 1.00 0.00 C ATOM 201 CD PRO A 17 7.155 -6.654 0.597 1.00 0.00 C ATOM 0 HA PRO A 17 5.958 -5.453 3.361 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.572 -6.336 3.577 1.00 0.00 H new ATOM 0 HB3 PRO A 17 7.238 -7.456 3.381 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.165 -6.426 1.319 1.00 0.00 H new ATOM 0 HG3 PRO A 17 8.515 -8.042 1.512 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.547 -6.316 -0.362 1.00 0.00 H new ATOM 0 HD3 PRO A 17 6.526 -7.522 0.397 1.00 0.00 H new ATOM 209 N GLY A 18 6.998 -3.366 3.836 1.00 0.00 N ATOM 210 CA GLY A 18 7.542 -2.067 4.105 1.00 0.00 C ATOM 211 C GLY A 18 6.464 -1.029 3.969 1.00 0.00 C ATOM 212 O GLY A 18 6.510 0.014 4.617 1.00 0.00 O ATOM 0 H GLY A 18 6.213 -3.634 4.430 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.962 -2.039 5.110 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.356 -1.853 3.413 1.00 0.00 H new ATOM 216 N CYS A 19 5.468 -1.325 3.138 1.00 0.00 N ATOM 217 CA CYS A 19 4.366 -0.397 2.961 1.00 0.00 C ATOM 218 C CYS A 19 3.266 -0.694 3.970 1.00 0.00 C ATOM 219 O CYS A 19 2.836 -1.838 4.119 1.00 0.00 O ATOM 220 CB CYS A 19 3.834 -0.435 1.529 1.00 0.00 C ATOM 221 SG CYS A 19 4.809 0.582 0.371 1.00 0.00 S ATOM 0 H CYS A 19 5.405 -2.182 2.589 1.00 0.00 H new ATOM 0 HA CYS A 19 4.733 0.614 3.140 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.827 -1.467 1.178 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.800 -0.090 1.523 1.00 0.00 H new ATOM 226 N THR A 20 2.829 0.340 4.669 1.00 0.00 N ATOM 227 CA THR A 20 1.797 0.200 5.677 1.00 0.00 C ATOM 228 C THR A 20 0.416 0.349 5.052 1.00 0.00 C ATOM 229 O THR A 20 0.222 1.123 4.114 1.00 0.00 O ATOM 230 CB THR A 20 1.968 1.248 6.790 1.00 0.00 C ATOM 231 OG1 THR A 20 3.357 1.383 7.122 1.00 0.00 O ATOM 232 CG2 THR A 20 1.189 0.856 8.038 1.00 0.00 C ATOM 0 H THR A 20 3.177 1.292 4.554 1.00 0.00 H new ATOM 0 HA THR A 20 1.892 -0.795 6.111 1.00 0.00 H new ATOM 0 HB THR A 20 1.580 2.198 6.422 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.461 2.053 7.830 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.329 1.615 8.808 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.129 0.776 7.795 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.550 -0.104 8.406 1.00 0.00 H new ATOM 240 N CYS A 21 -0.534 -0.403 5.571 1.00 0.00 N ATOM 241 CA CYS A 21 -1.894 -0.366 5.066 1.00 0.00 C ATOM 242 C CYS A 21 -2.597 0.922 5.476 1.00 0.00 C ATOM 243 O CYS A 21 -2.722 1.228 6.660 1.00 0.00 O ATOM 244 CB CYS A 21 -2.681 -1.578 5.571 1.00 0.00 C ATOM 245 SG CYS A 21 -4.433 -1.601 5.063 1.00 0.00 S ATOM 0 H CYS A 21 -0.389 -1.050 6.346 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.850 -0.398 3.977 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.198 -2.486 5.210 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.630 -1.601 6.660 1.00 0.00 H new ATOM 250 N SER A 22 -3.069 1.657 4.486 1.00 0.00 N ATOM 251 CA SER A 22 -3.789 2.894 4.703 1.00 0.00 C ATOM 252 C SER A 22 -5.091 2.794 3.933 1.00 0.00 C ATOM 253 O SER A 22 -5.282 3.464 2.919 1.00 0.00 O ATOM 254 CB SER A 22 -2.957 4.092 4.240 1.00 0.00 C ATOM 255 OG SER A 22 -1.696 4.111 4.891 1.00 0.00 O ATOM 0 H SER A 22 -2.962 1.409 3.502 1.00 0.00 H new ATOM 0 HA SER A 22 -3.990 3.046 5.763 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.813 4.045 3.160 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.494 5.017 4.451 1.00 0.00 H new ATOM 0 HG SER A 22 -1.245 4.961 4.705 1.00 0.00 H new ATOM 261 N TRP A 23 -5.936 1.877 4.414 1.00 0.00 N ATOM 262 CA TRP A 23 -7.233 1.546 3.814 1.00 0.00 C ATOM 263 C TRP A 23 -7.838 2.704 3.018 1.00 0.00 C ATOM 264 O TRP A 23 -7.950 3.826 3.513 1.00 0.00 O ATOM 265 CB TRP A 23 -8.215 1.110 4.902 1.00 0.00 C ATOM 266 CG TRP A 23 -9.316 0.229 4.392 1.00 0.00 C ATOM 267 CD1 TRP A 23 -9.248 -1.117 4.175 1.00 0.00 C ATOM 268 CD2 TRP A 23 -10.638 0.628 4.017 1.00 0.00 C ATOM 269 NE1 TRP A 23 -10.449 -1.579 3.697 1.00 0.00 N ATOM 270 CE2 TRP A 23 -11.320 -0.528 3.592 1.00 0.00 C ATOM 271 CE3 TRP A 23 -11.315 1.851 4.004 1.00 0.00 C ATOM 272 CZ2 TRP A 23 -12.643 -0.496 3.159 1.00 0.00 C ATOM 273 CZ3 TRP A 23 -12.628 1.882 3.574 1.00 0.00 C ATOM 274 CH2 TRP A 23 -13.280 0.714 3.156 1.00 0.00 C ATOM 0 H TRP A 23 -5.733 1.331 5.251 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.054 0.731 3.113 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.669 0.581 5.683 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.652 1.996 5.363 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.376 -1.729 4.353 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.659 -2.548 3.459 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.820 2.756 4.324 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.148 -1.395 2.837 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.160 2.822 3.560 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.306 0.771 2.825 1.00 0.00 H new ATOM 285 N PRO A 24 -8.222 2.436 1.761 1.00 0.00 N ATOM 286 CA PRO A 24 -8.106 1.120 1.149 1.00 0.00 C ATOM 287 C PRO A 24 -6.835 0.921 0.309 1.00 0.00 C ATOM 288 O PRO A 24 -6.861 0.178 -0.672 1.00 0.00 O ATOM 289 CB PRO A 24 -9.338 1.100 0.249 1.00 0.00 C ATOM 290 CG PRO A 24 -9.517 2.522 -0.191 1.00 0.00 C ATOM 291 CD PRO A 24 -8.826 3.399 0.832 1.00 0.00 C ATOM 0 HA PRO A 24 -8.044 0.327 1.895 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.193 0.438 -0.604 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.215 0.740 0.787 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.088 2.675 -1.181 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.576 2.773 -0.260 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.073 4.037 0.370 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.532 4.056 1.339 1.00 0.00 H new ATOM 299 N VAL A 25 -5.727 1.568 0.674 1.00 0.00 N ATOM 300 CA VAL A 25 -4.483 1.425 -0.097 1.00 0.00 C ATOM 301 C VAL A 25 -3.230 1.459 0.783 1.00 0.00 C ATOM 302 O VAL A 25 -3.113 2.268 1.694 1.00 0.00 O ATOM 303 CB VAL A 25 -4.342 2.524 -1.182 1.00 0.00 C ATOM 304 CG1 VAL A 25 -5.276 2.263 -2.355 1.00 0.00 C ATOM 305 CG2 VAL A 25 -4.603 3.904 -0.593 1.00 0.00 C ATOM 0 H VAL A 25 -5.661 2.186 1.483 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.558 0.445 -0.569 1.00 0.00 H new ATOM 0 HB VAL A 25 -3.317 2.494 -1.551 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.154 3.050 -3.099 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.036 1.299 -2.804 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.308 2.253 -2.003 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.498 4.658 -1.373 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.614 3.941 -0.186 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.884 4.102 0.202 1.00 0.00 H new ATOM 315 N CYS A 26 -2.283 0.584 0.489 1.00 0.00 N ATOM 316 CA CYS A 26 -1.024 0.538 1.227 1.00 0.00 C ATOM 317 C CYS A 26 -0.056 1.587 0.699 1.00 0.00 C ATOM 318 O CYS A 26 0.042 1.798 -0.512 1.00 0.00 O ATOM 319 CB CYS A 26 -0.379 -0.842 1.144 1.00 0.00 C ATOM 320 SG CYS A 26 -1.271 -2.129 2.067 1.00 0.00 S ATOM 0 H CYS A 26 -2.359 -0.107 -0.257 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.251 0.750 2.272 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.313 -1.139 0.097 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.641 -0.779 1.522 1.00 0.00 H new ATOM 325 N THR A 27 0.667 2.228 1.600 1.00 0.00 N ATOM 326 CA THR A 27 1.632 3.239 1.217 1.00 0.00 C ATOM 327 C THR A 27 2.799 3.247 2.192 1.00 0.00 C ATOM 328 O THR A 27 2.688 2.764 3.319 1.00 0.00 O ATOM 329 CB THR A 27 0.993 4.644 1.138 1.00 0.00 C ATOM 330 OG1 THR A 27 1.960 5.610 0.699 1.00 0.00 O ATOM 331 CG2 THR A 27 0.420 5.068 2.482 1.00 0.00 C ATOM 0 H THR A 27 0.603 2.064 2.605 1.00 0.00 H new ATOM 0 HA THR A 27 1.996 2.986 0.221 1.00 0.00 H new ATOM 0 HB THR A 27 0.178 4.595 0.416 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.541 6.495 0.652 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.022 6.060 2.392 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.345 4.357 2.792 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.216 5.091 3.226 1.00 0.00 H new ATOM 339 N ARG A 28 3.917 3.783 1.745 1.00 0.00 N ATOM 340 CA ARG A 28 5.121 3.855 2.560 1.00 0.00 C ATOM 341 C ARG A 28 5.070 5.048 3.519 1.00 0.00 C ATOM 342 O ARG A 28 5.996 5.862 3.574 1.00 0.00 O ATOM 343 CB ARG A 28 6.362 3.931 1.665 1.00 0.00 C ATOM 344 CG ARG A 28 6.301 5.038 0.622 1.00 0.00 C ATOM 345 CD ARG A 28 7.602 5.136 -0.160 1.00 0.00 C ATOM 346 NE ARG A 28 8.754 5.390 0.713 1.00 0.00 N ATOM 347 CZ ARG A 28 8.966 6.532 1.373 1.00 0.00 C ATOM 348 NH1 ARG A 28 8.135 7.560 1.222 1.00 0.00 N ATOM 349 NH2 ARG A 28 10.020 6.649 2.174 1.00 0.00 N ATOM 0 H ARG A 28 4.020 4.180 0.811 1.00 0.00 H new ATOM 0 HA ARG A 28 5.180 2.949 3.163 1.00 0.00 H new ATOM 0 HB2 ARG A 28 7.241 4.083 2.291 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.492 2.975 1.159 1.00 0.00 H new ATOM 0 HG2 ARG A 28 5.476 4.848 -0.064 1.00 0.00 H new ATOM 0 HG3 ARG A 28 6.096 5.990 1.111 1.00 0.00 H new ATOM 0 HD2 ARG A 28 7.763 4.210 -0.712 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.522 5.936 -0.896 1.00 0.00 H new ATOM 0 HE ARG A 28 9.440 4.643 0.823 1.00 0.00 H new ATOM 0 HH11 ARG A 28 7.331 7.479 0.600 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.302 8.429 1.729 1.00 0.00 H new ATOM 0 HH21 ARG A 28 10.666 5.867 2.284 1.00 0.00 H new ATOM 0 HH22 ARG A 28 10.183 7.520 2.678 1.00 0.00 H new ATOM 363 N ASN A 29 3.983 5.144 4.272 1.00 0.00 N ATOM 364 CA ASN A 29 3.808 6.228 5.230 1.00 0.00 C ATOM 365 C ASN A 29 4.587 5.946 6.511 1.00 0.00 C ATOM 366 O ASN A 29 4.806 4.789 6.874 1.00 0.00 O ATOM 367 CB ASN A 29 2.322 6.435 5.555 1.00 0.00 C ATOM 368 CG ASN A 29 1.705 5.263 6.300 1.00 0.00 C ATOM 369 OD1 ASN A 29 1.700 4.135 5.812 1.00 0.00 O ATOM 370 ND2 ASN A 29 1.172 5.524 7.484 1.00 0.00 N ATOM 0 H ASN A 29 3.207 4.483 4.238 1.00 0.00 H new ATOM 0 HA ASN A 29 4.196 7.141 4.777 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.210 7.338 6.155 1.00 0.00 H new ATOM 0 HB3 ASN A 29 1.773 6.598 4.628 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.738 4.775 8.024 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.196 6.474 7.856 1.00 0.00 H new TER 377 ASN A 29