USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 180 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 Set 1.1: A 30 SER OG : rot -36:sc= 1.65 USER MOD Set 1.2: A 35 THR OG1 : rot -110:sc= -0.457 USER MOD Set 2.1: A 21 THR OG1 : rot 180:sc= 0.627 USER MOD Set 2.2: A 23 ASN :FLIP amide:sc= 0.708 F(o=0.76,f=1.3) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 124:sc= -0.652 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 8 -6.349 1.402 4.218 1.00 0.00 N ATOM 2 CA ASN A 8 -6.527 1.505 5.657 1.00 0.00 C ATOM 3 C ASN A 8 -6.590 0.101 6.261 1.00 0.00 C ATOM 4 O ASN A 8 -7.141 -0.088 7.345 1.00 0.00 O ATOM 5 CB ASN A 8 -7.832 2.227 6.000 1.00 0.00 C ATOM 6 CG ASN A 8 -7.770 3.698 5.585 1.00 0.00 C ATOM 7 OD1 ASN A 8 -7.354 4.566 6.336 1.00 0.00 O ATOM 8 ND2 ASN A 8 -8.206 3.930 4.350 1.00 0.00 N ATOM 0 HA ASN A 8 -5.686 2.068 6.061 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.666 1.738 5.496 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.021 2.155 7.071 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.205 4.880 3.979 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.541 3.158 3.774 1.00 0.00 H new ATOM 15 N GLY A 9 -6.017 -0.848 5.535 1.00 0.00 N ATOM 16 CA GLY A 9 -6.002 -2.228 5.985 1.00 0.00 C ATOM 17 C GLY A 9 -6.593 -3.158 4.925 1.00 0.00 C ATOM 18 O GLY A 9 -7.373 -4.053 5.243 1.00 0.00 O ATOM 0 H GLY A 9 -5.560 -0.687 4.638 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.979 -2.530 6.209 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.571 -2.318 6.911 1.00 0.00 H new ATOM 22 N LEU A 10 -6.198 -2.915 3.683 1.00 0.00 N ATOM 23 CA LEU A 10 -6.678 -3.719 2.573 1.00 0.00 C ATOM 24 C LEU A 10 -5.535 -3.948 1.583 1.00 0.00 C ATOM 25 O LEU A 10 -5.107 -3.021 0.897 1.00 0.00 O ATOM 26 CB LEU A 10 -7.917 -3.079 1.944 1.00 0.00 C ATOM 27 CG LEU A 10 -9.246 -3.350 2.655 1.00 0.00 C ATOM 28 CD1 LEU A 10 -10.338 -2.403 2.156 1.00 0.00 C ATOM 29 CD2 LEU A 10 -9.652 -4.818 2.515 1.00 0.00 C ATOM 0 H LEU A 10 -5.550 -2.172 3.422 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.998 -4.700 2.924 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -7.763 -2.001 1.902 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.000 -3.429 0.915 1.00 0.00 H new ATOM 0 HG LEU A 10 -9.111 -3.153 3.719 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.271 -2.617 2.677 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -10.042 -1.372 2.350 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -10.480 -2.544 1.085 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -10.599 -4.984 3.029 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -9.763 -5.066 1.459 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -8.883 -5.452 2.957 1.00 0.00 H new ATOM 41 N PRO A 11 -5.060 -5.222 1.538 1.00 0.00 N ATOM 42 CA PRO A 11 -3.975 -5.585 0.642 1.00 0.00 C ATOM 43 C PRO A 11 -4.465 -5.680 -0.805 1.00 0.00 C ATOM 44 O PRO A 11 -4.315 -6.717 -1.448 1.00 0.00 O ATOM 45 CB PRO A 11 -3.447 -6.905 1.178 1.00 0.00 C ATOM 46 CG PRO A 11 -4.546 -7.463 2.067 1.00 0.00 C ATOM 47 CD PRO A 11 -5.541 -6.346 2.335 1.00 0.00 C ATOM 0 HA PRO A 11 -3.184 -4.836 0.616 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -3.216 -7.593 0.364 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.526 -6.757 1.742 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -5.039 -8.305 1.581 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -4.128 -7.835 3.003 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.550 -6.636 2.042 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.577 -6.093 3.395 1.00 0.00 H new ATOM 55 N VAL A 12 -5.044 -4.583 -1.273 1.00 0.00 N ATOM 56 CA VAL A 12 -5.557 -4.530 -2.631 1.00 0.00 C ATOM 57 C VAL A 12 -5.206 -3.176 -3.252 1.00 0.00 C ATOM 58 O VAL A 12 -5.844 -2.746 -4.211 1.00 0.00 O ATOM 59 CB VAL A 12 -7.061 -4.816 -2.633 1.00 0.00 C ATOM 60 CG1 VAL A 12 -7.362 -6.173 -1.990 1.00 0.00 C ATOM 61 CG2 VAL A 12 -7.834 -3.696 -1.935 1.00 0.00 C ATOM 0 H VAL A 12 -5.169 -3.725 -0.736 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.091 -5.300 -3.246 1.00 0.00 H new ATOM 0 HB VAL A 12 -7.393 -4.855 -3.671 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -8.437 -6.352 -2.004 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.856 -6.960 -2.548 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -7.008 -6.174 -0.959 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.900 -3.925 -1.951 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.497 -3.610 -0.902 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.657 -2.754 -2.454 1.00 0.00 H new ATOM 71 N CYS A 13 -4.193 -2.544 -2.679 1.00 0.00 N ATOM 72 CA CYS A 13 -3.749 -1.248 -3.164 1.00 0.00 C ATOM 73 C CYS A 13 -3.227 -1.423 -4.592 1.00 0.00 C ATOM 74 O CYS A 13 -3.560 -0.639 -5.479 1.00 0.00 O ATOM 75 CB CYS A 13 -2.696 -0.629 -2.244 1.00 0.00 C ATOM 76 SG CYS A 13 -3.242 0.872 -1.352 1.00 0.00 S ATOM 0 H CYS A 13 -3.667 -2.905 -1.883 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.588 -0.552 -3.167 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.388 -1.377 -1.513 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.816 -0.382 -2.837 1.00 0.00 H new ATOM 81 N GLY A 14 -2.417 -2.457 -4.770 1.00 0.00 N ATOM 82 CA GLY A 14 -1.847 -2.745 -6.075 1.00 0.00 C ATOM 83 C GLY A 14 -0.426 -2.188 -6.186 1.00 0.00 C ATOM 84 O GLY A 14 0.270 -2.445 -7.167 1.00 0.00 O ATOM 0 H GLY A 14 -2.142 -3.105 -4.032 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.833 -3.822 -6.240 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.474 -2.311 -6.854 1.00 0.00 H new ATOM 88 N GLU A 15 -0.038 -1.436 -5.166 1.00 0.00 N ATOM 89 CA GLU A 15 1.287 -0.841 -5.138 1.00 0.00 C ATOM 90 C GLU A 15 2.024 -1.247 -3.860 1.00 0.00 C ATOM 91 O GLU A 15 1.404 -1.443 -2.816 1.00 0.00 O ATOM 92 CB GLU A 15 1.208 0.682 -5.263 1.00 0.00 C ATOM 93 CG GLU A 15 0.444 1.089 -6.524 1.00 0.00 C ATOM 94 CD GLU A 15 1.303 0.889 -7.774 1.00 0.00 C ATOM 95 OE1 GLU A 15 2.035 -0.107 -7.871 1.00 0.00 O ATOM 96 OE2 GLU A 15 1.190 1.812 -8.668 1.00 0.00 O ATOM 0 H GLU A 15 -0.618 -1.225 -4.354 1.00 0.00 H new ATOM 0 HA GLU A 15 1.849 -1.215 -5.994 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.715 1.098 -4.384 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.214 1.101 -5.292 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.468 0.499 -6.607 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.142 2.134 -6.449 1.00 0.00 H new ATOM 104 N THR A 16 3.338 -1.364 -3.985 1.00 0.00 N ATOM 105 CA THR A 16 4.167 -1.745 -2.853 1.00 0.00 C ATOM 106 C THR A 16 4.855 -0.515 -2.259 1.00 0.00 C ATOM 107 O THR A 16 4.678 0.599 -2.751 1.00 0.00 O ATOM 108 CB THR A 16 5.147 -2.821 -3.325 1.00 0.00 C ATOM 109 OG1 THR A 16 4.431 -3.522 -4.338 1.00 0.00 O ATOM 110 CG2 THR A 16 5.412 -3.881 -2.254 1.00 0.00 C ATOM 0 H THR A 16 3.849 -1.202 -4.853 1.00 0.00 H new ATOM 0 HA THR A 16 3.566 -2.164 -2.046 1.00 0.00 H new ATOM 0 HB THR A 16 6.088 -2.354 -3.614 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.994 -4.238 -4.701 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.114 -4.621 -2.640 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.836 -3.406 -1.369 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.476 -4.373 -1.989 1.00 0.00 H new ATOM 118 N CYS A 17 5.627 -0.757 -1.209 1.00 0.00 N ATOM 119 CA CYS A 17 6.343 0.317 -0.543 1.00 0.00 C ATOM 120 C CYS A 17 7.551 -0.285 0.178 1.00 0.00 C ATOM 121 O CYS A 17 7.565 -0.374 1.405 1.00 0.00 O ATOM 122 CB CYS A 17 5.436 1.093 0.414 1.00 0.00 C ATOM 123 SG CYS A 17 4.683 0.086 1.743 1.00 0.00 S ATOM 0 H CYS A 17 5.772 -1.682 -0.804 1.00 0.00 H new ATOM 0 HA CYS A 17 6.686 1.041 -1.282 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.015 1.896 0.870 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.639 1.562 -0.163 1.00 0.00 H new ATOM 128 N VAL A 18 8.534 -0.685 -0.615 1.00 0.00 N ATOM 129 CA VAL A 18 9.744 -1.275 -0.068 1.00 0.00 C ATOM 130 C VAL A 18 10.664 -0.165 0.441 1.00 0.00 C ATOM 131 O VAL A 18 11.509 -0.402 1.303 1.00 0.00 O ATOM 132 CB VAL A 18 10.410 -2.170 -1.116 1.00 0.00 C ATOM 133 CG1 VAL A 18 11.392 -3.144 -0.462 1.00 0.00 C ATOM 134 CG2 VAL A 18 9.362 -2.920 -1.942 1.00 0.00 C ATOM 0 H VAL A 18 8.517 -0.612 -1.632 1.00 0.00 H new ATOM 0 HA VAL A 18 9.506 -1.914 0.782 1.00 0.00 H new ATOM 0 HB VAL A 18 10.975 -1.529 -1.793 1.00 0.00 H new ATOM 0 HG11 VAL A 18 11.851 -3.768 -1.229 1.00 0.00 H new ATOM 0 HG12 VAL A 18 12.167 -2.583 0.061 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.859 -3.776 0.249 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.861 -3.549 -2.679 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.758 -3.544 -1.283 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.720 -2.203 -2.453 1.00 0.00 H new ATOM 144 N GLY A 19 10.469 1.022 -0.113 1.00 0.00 N ATOM 145 CA GLY A 19 11.271 2.170 0.274 1.00 0.00 C ATOM 146 C GLY A 19 10.496 3.085 1.225 1.00 0.00 C ATOM 147 O GLY A 19 11.070 3.994 1.823 1.00 0.00 O ATOM 0 H GLY A 19 9.767 1.214 -0.827 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.188 1.831 0.756 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.565 2.729 -0.614 1.00 0.00 H new ATOM 151 N GLY A 20 9.204 2.812 1.335 1.00 0.00 N ATOM 152 CA GLY A 20 8.344 3.600 2.202 1.00 0.00 C ATOM 153 C GLY A 20 7.597 4.672 1.407 1.00 0.00 C ATOM 154 O GLY A 20 7.103 5.642 1.979 1.00 0.00 O ATOM 0 H GLY A 20 8.732 2.056 0.838 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.628 2.947 2.700 1.00 0.00 H new ATOM 0 HA3 GLY A 20 8.942 4.071 2.982 1.00 0.00 H new ATOM 158 N THR A 21 7.538 4.461 0.100 1.00 0.00 N ATOM 159 CA THR A 21 6.859 5.397 -0.780 1.00 0.00 C ATOM 160 C THR A 21 5.764 4.682 -1.576 1.00 0.00 C ATOM 161 O THR A 21 5.941 4.393 -2.758 1.00 0.00 O ATOM 162 CB THR A 21 7.914 6.066 -1.662 1.00 0.00 C ATOM 163 OG1 THR A 21 7.157 6.899 -2.536 1.00 0.00 O ATOM 164 CG2 THR A 21 8.607 5.075 -2.599 1.00 0.00 C ATOM 0 H THR A 21 7.950 3.655 -0.371 1.00 0.00 H new ATOM 0 HA THR A 21 6.348 6.175 -0.213 1.00 0.00 H new ATOM 0 HB THR A 21 8.659 6.552 -1.032 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.763 7.373 -3.143 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.346 5.601 -3.203 1.00 0.00 H new ATOM 0 HG22 THR A 21 9.102 4.303 -2.010 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.867 4.614 -3.253 1.00 0.00 H new ATOM 172 N CYS A 22 4.658 4.418 -0.895 1.00 0.00 N ATOM 173 CA CYS A 22 3.536 3.744 -1.524 1.00 0.00 C ATOM 174 C CYS A 22 3.378 4.295 -2.942 1.00 0.00 C ATOM 175 O CYS A 22 3.193 3.533 -3.891 1.00 0.00 O ATOM 176 CB CYS A 22 2.253 3.897 -0.705 1.00 0.00 C ATOM 177 SG CYS A 22 0.807 2.993 -1.368 1.00 0.00 S ATOM 0 H CYS A 22 4.516 4.659 0.086 1.00 0.00 H new ATOM 0 HA CYS A 22 3.732 2.673 -1.572 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.444 3.553 0.311 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.004 4.956 -0.641 1.00 0.00 H new ATOM 182 N ASN A 23 3.455 5.614 -3.042 1.00 0.00 N ATOM 183 CA ASN A 23 3.323 6.275 -4.329 1.00 0.00 C ATOM 184 C ASN A 23 1.885 6.127 -4.828 1.00 0.00 C ATOM 185 O ASN A 23 1.582 6.467 -5.971 1.00 0.00 O ATOM 186 CB ASN A 23 4.252 5.648 -5.370 1.00 0.00 C ATOM 187 CG ASN A 23 5.275 6.666 -5.877 1.00 0.00 C ATOM 188 OD1 ASN A 23 5.008 7.143 -7.089 1.00 0.00 O flip ATOM 189 ND2 ASN A 23 6.244 6.995 -5.212 1.00 0.00 N flip ATOM 0 H ASN A 23 3.607 6.242 -2.253 1.00 0.00 H new ATOM 0 HA ASN A 23 3.587 7.324 -4.197 1.00 0.00 H new ATOM 0 HB2 ASN A 23 4.770 4.794 -4.933 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.664 5.271 -6.207 1.00 0.00 H new ATOM 0 HD21 ASN A 23 6.390 6.589 -4.287 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.908 7.676 -5.581 1.00 0.00 H new ATOM 196 N THR A 24 1.036 5.620 -3.946 1.00 0.00 N ATOM 197 CA THR A 24 -0.364 5.423 -4.283 1.00 0.00 C ATOM 198 C THR A 24 -1.237 6.449 -3.558 1.00 0.00 C ATOM 199 O THR A 24 -0.885 6.914 -2.476 1.00 0.00 O ATOM 200 CB THR A 24 -0.730 3.974 -3.955 1.00 0.00 C ATOM 201 OG1 THR A 24 0.495 3.263 -4.113 1.00 0.00 O ATOM 202 CG2 THR A 24 -1.659 3.353 -5.000 1.00 0.00 C ATOM 0 H THR A 24 1.290 5.340 -2.999 1.00 0.00 H new ATOM 0 HA THR A 24 -0.541 5.586 -5.346 1.00 0.00 H new ATOM 0 HB THR A 24 -1.207 3.933 -2.976 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.705 2.785 -3.284 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.887 2.325 -4.719 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.583 3.928 -5.053 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.169 3.363 -5.974 1.00 0.00 H new ATOM 210 N PRO A 25 -2.388 6.781 -4.202 1.00 0.00 N ATOM 211 CA PRO A 25 -3.314 7.744 -3.630 1.00 0.00 C ATOM 212 C PRO A 25 -4.099 7.127 -2.471 1.00 0.00 C ATOM 213 O PRO A 25 -4.496 5.965 -2.534 1.00 0.00 O ATOM 214 CB PRO A 25 -4.202 8.171 -4.787 1.00 0.00 C ATOM 215 CG PRO A 25 -4.046 7.097 -5.851 1.00 0.00 C ATOM 216 CD PRO A 25 -2.838 6.251 -5.486 1.00 0.00 C ATOM 0 HA PRO A 25 -2.809 8.606 -3.194 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -5.241 8.259 -4.470 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.902 9.147 -5.170 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -4.943 6.479 -5.904 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -3.912 7.550 -6.833 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -3.102 5.196 -5.408 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -2.057 6.329 -6.242 1.00 0.00 H new ATOM 224 N GLY A 26 -4.300 7.935 -1.439 1.00 0.00 N ATOM 225 CA GLY A 26 -5.030 7.483 -0.267 1.00 0.00 C ATOM 226 C GLY A 26 -4.608 6.066 0.130 1.00 0.00 C ATOM 227 O GLY A 26 -5.454 5.194 0.320 1.00 0.00 O ATOM 0 H GLY A 26 -3.970 8.899 -1.391 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.850 8.166 0.563 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.101 7.504 -0.471 1.00 0.00 H new ATOM 231 N CYS A 27 -3.301 5.883 0.244 1.00 0.00 N ATOM 232 CA CYS A 27 -2.758 4.587 0.614 1.00 0.00 C ATOM 233 C CYS A 27 -2.136 4.708 2.007 1.00 0.00 C ATOM 234 O CYS A 27 -1.886 5.813 2.486 1.00 0.00 O ATOM 235 CB CYS A 27 -1.749 4.081 -0.419 1.00 0.00 C ATOM 236 SG CYS A 27 -0.057 3.814 0.227 1.00 0.00 S ATOM 0 H CYS A 27 -2.603 6.610 0.087 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.558 3.847 0.637 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.116 3.143 -0.835 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.701 4.797 -1.240 1.00 0.00 H new ATOM 241 N THR A 28 -1.906 3.556 2.619 1.00 0.00 N ATOM 242 CA THR A 28 -1.319 3.519 3.948 1.00 0.00 C ATOM 243 C THR A 28 -0.195 2.482 4.005 1.00 0.00 C ATOM 244 O THR A 28 -0.332 1.449 4.659 1.00 0.00 O ATOM 245 CB THR A 28 -2.442 3.255 4.953 1.00 0.00 C ATOM 246 OG1 THR A 28 -1.852 3.550 6.217 1.00 0.00 O ATOM 247 CG2 THR A 28 -2.806 1.771 5.049 1.00 0.00 C ATOM 0 H THR A 28 -2.115 2.641 2.219 1.00 0.00 H new ATOM 0 HA THR A 28 -0.853 4.471 4.202 1.00 0.00 H new ATOM 0 HB THR A 28 -3.325 3.827 4.669 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.512 3.407 6.927 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.608 1.639 5.776 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.138 1.414 4.074 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.932 1.202 5.366 1.00 0.00 H new ATOM 255 N CYS A 29 0.891 2.793 3.313 1.00 0.00 N ATOM 256 CA CYS A 29 2.037 1.902 3.277 1.00 0.00 C ATOM 257 C CYS A 29 2.066 1.104 4.582 1.00 0.00 C ATOM 258 O CYS A 29 2.168 1.681 5.665 1.00 0.00 O ATOM 259 CB CYS A 29 3.341 2.667 3.046 1.00 0.00 C ATOM 260 SG CYS A 29 4.857 1.648 3.147 1.00 0.00 S ATOM 0 H CYS A 29 1.001 3.651 2.772 1.00 0.00 H new ATOM 0 HA CYS A 29 1.942 1.216 2.435 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.301 3.137 2.063 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.410 3.469 3.780 1.00 0.00 H new ATOM 265 N SER A 30 1.974 -0.210 4.438 1.00 0.00 N ATOM 266 CA SER A 30 1.989 -1.092 5.592 1.00 0.00 C ATOM 267 C SER A 30 3.164 -2.066 5.490 1.00 0.00 C ATOM 268 O SER A 30 3.523 -2.716 6.471 1.00 0.00 O ATOM 269 CB SER A 30 0.672 -1.860 5.716 1.00 0.00 C ATOM 270 OG SER A 30 0.566 -2.897 4.745 1.00 0.00 O ATOM 0 H SER A 30 1.889 -0.685 3.539 1.00 0.00 H new ATOM 0 HA SER A 30 2.107 -0.482 6.487 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.595 -2.289 6.715 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.163 -1.169 5.601 1.00 0.00 H new ATOM 0 HG SER A 30 0.978 -2.603 3.906 1.00 0.00 H new ATOM 276 N TRP A 31 3.731 -2.138 4.295 1.00 0.00 N ATOM 277 CA TRP A 31 4.857 -3.023 4.052 1.00 0.00 C ATOM 278 C TRP A 31 4.388 -4.460 4.285 1.00 0.00 C ATOM 279 O TRP A 31 3.683 -4.739 5.253 1.00 0.00 O ATOM 280 CB TRP A 31 6.055 -2.637 4.923 1.00 0.00 C ATOM 281 CG TRP A 31 7.352 -2.426 4.139 1.00 0.00 C ATOM 282 CD1 TRP A 31 7.901 -1.267 3.750 1.00 0.00 C ATOM 283 CD2 TRP A 31 8.245 -3.455 3.663 1.00 0.00 C ATOM 284 NE1 TRP A 31 9.078 -1.474 3.059 1.00 0.00 N ATOM 285 CE2 TRP A 31 9.294 -2.846 3.005 1.00 0.00 C ATOM 286 CE3 TRP A 31 8.169 -4.853 3.783 1.00 0.00 C ATOM 287 CZ2 TRP A 31 10.347 -3.557 2.416 1.00 0.00 C ATOM 288 CZ3 TRP A 31 9.228 -5.550 3.189 1.00 0.00 C ATOM 289 CH2 TRP A 31 10.291 -4.952 2.523 1.00 0.00 C ATOM 0 H TRP A 31 3.431 -1.597 3.484 1.00 0.00 H new ATOM 0 HA TRP A 31 5.204 -2.932 3.023 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.817 -1.722 5.465 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.216 -3.416 5.668 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.477 -0.295 3.952 1.00 0.00 H new ATOM 0 HE1 TRP A 31 9.679 -0.752 2.661 1.00 0.00 H new ATOM 0 HE3 TRP A 31 7.358 -5.351 4.293 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 11.158 -3.057 1.907 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 9.218 -6.628 3.253 1.00 0.00 H new ATOM 0 HH2 TRP A 31 11.071 -5.561 2.090 1.00 0.00 H new ATOM 300 N PRO A 32 4.810 -5.360 3.356 1.00 0.00 N ATOM 301 CA PRO A 32 5.642 -4.948 2.239 1.00 0.00 C ATOM 302 C PRO A 32 4.820 -4.197 1.190 1.00 0.00 C ATOM 303 O PRO A 32 5.371 -3.449 0.382 1.00 0.00 O ATOM 304 CB PRO A 32 6.252 -6.235 1.707 1.00 0.00 C ATOM 305 CG PRO A 32 5.382 -7.360 2.243 1.00 0.00 C ATOM 306 CD PRO A 32 4.505 -6.787 3.344 1.00 0.00 C ATOM 0 HA PRO A 32 6.422 -4.245 2.532 1.00 0.00 H new ATOM 0 HB2 PRO A 32 6.268 -6.239 0.617 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.284 -6.346 2.041 1.00 0.00 H new ATOM 0 HG2 PRO A 32 4.768 -7.781 1.446 1.00 0.00 H new ATOM 0 HG3 PRO A 32 6.001 -8.170 2.630 1.00 0.00 H new ATOM 0 HD2 PRO A 32 3.449 -6.964 3.142 1.00 0.00 H new ATOM 0 HD3 PRO A 32 4.727 -7.247 4.307 1.00 0.00 H new ATOM 314 N VAL A 33 3.515 -4.420 1.235 1.00 0.00 N ATOM 315 CA VAL A 33 2.612 -3.774 0.299 1.00 0.00 C ATOM 316 C VAL A 33 1.710 -2.800 1.058 1.00 0.00 C ATOM 317 O VAL A 33 1.378 -3.030 2.219 1.00 0.00 O ATOM 318 CB VAL A 33 1.827 -4.829 -0.485 1.00 0.00 C ATOM 319 CG1 VAL A 33 1.390 -4.288 -1.847 1.00 0.00 C ATOM 320 CG2 VAL A 33 2.642 -6.115 -0.641 1.00 0.00 C ATOM 0 H VAL A 33 3.061 -5.040 1.906 1.00 0.00 H new ATOM 0 HA VAL A 33 3.173 -3.194 -0.434 1.00 0.00 H new ATOM 0 HB VAL A 33 0.928 -5.069 0.083 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.835 -5.058 -2.383 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.754 -3.414 -1.704 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.270 -4.006 -2.426 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.062 -6.848 -1.201 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.566 -5.897 -1.177 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.880 -6.517 0.344 1.00 0.00 H new ATOM 330 N CYS A 34 1.337 -1.730 0.369 1.00 0.00 N ATOM 331 CA CYS A 34 0.480 -0.719 0.964 1.00 0.00 C ATOM 332 C CYS A 34 -0.887 -1.350 1.239 1.00 0.00 C ATOM 333 O CYS A 34 -1.111 -2.516 0.923 1.00 0.00 O ATOM 334 CB CYS A 34 0.368 0.521 0.075 1.00 0.00 C ATOM 335 SG CYS A 34 -1.281 0.780 -0.677 1.00 0.00 S ATOM 0 H CYS A 34 1.613 -1.542 -0.595 1.00 0.00 H new ATOM 0 HA CYS A 34 0.915 -0.375 1.902 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.624 1.400 0.667 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.108 0.447 -0.722 1.00 0.00 H new ATOM 340 N THR A 35 -1.765 -0.549 1.826 1.00 0.00 N ATOM 341 CA THR A 35 -3.103 -1.015 2.147 1.00 0.00 C ATOM 342 C THR A 35 -4.090 0.154 2.139 1.00 0.00 C ATOM 343 O THR A 35 -3.692 1.309 2.283 1.00 0.00 O ATOM 344 CB THR A 35 -3.040 -1.746 3.490 1.00 0.00 C ATOM 345 OG1 THR A 35 -1.742 -1.438 3.992 1.00 0.00 O ATOM 346 CG2 THR A 35 -3.026 -3.267 3.328 1.00 0.00 C ATOM 0 H THR A 35 -1.576 0.419 2.087 1.00 0.00 H new ATOM 0 HA THR A 35 -3.469 -1.715 1.396 1.00 0.00 H new ATOM 0 HB THR A 35 -3.893 -1.454 4.103 1.00 0.00 H new ATOM 0 HG1 THR A 35 -1.184 -2.243 3.972 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.981 -3.737 4.310 1.00 0.00 H new ATOM 0 HG22 THR A 35 -3.933 -3.587 2.814 1.00 0.00 H new ATOM 0 HG23 THR A 35 -2.155 -3.563 2.744 1.00 0.00 H new ATOM 354 N ARG A 36 -5.360 -0.186 1.968 1.00 0.00 N ATOM 355 CA ARG A 36 -6.406 0.820 1.938 1.00 0.00 C ATOM 356 C ARG A 36 -7.155 0.849 3.273 1.00 0.00 C ATOM 357 O ARG A 36 -8.101 0.090 3.474 1.00 0.00 O ATOM 358 CB ARG A 36 -7.403 0.546 0.809 1.00 0.00 C ATOM 359 CG ARG A 36 -7.222 1.543 -0.337 1.00 0.00 C ATOM 360 CD ARG A 36 -8.320 1.376 -1.388 1.00 0.00 C ATOM 361 NE ARG A 36 -7.756 1.557 -2.744 1.00 0.00 N ATOM 362 CZ ARG A 36 -8.495 1.683 -3.855 1.00 0.00 C ATOM 363 NH1 ARG A 36 -9.832 1.650 -3.778 1.00 0.00 N ATOM 364 NH2 ARG A 36 -7.896 1.844 -5.043 1.00 0.00 N ATOM 0 H ARG A 36 -5.687 -1.145 1.849 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.931 1.785 1.762 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.266 -0.469 0.437 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -8.421 0.610 1.194 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -7.241 2.560 0.055 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -6.246 1.397 -0.800 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -8.770 0.387 -1.302 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -9.113 2.103 -1.215 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.741 1.588 -2.839 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -10.288 1.529 -2.874 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -10.394 1.746 -4.624 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.878 1.871 -5.101 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -8.458 1.940 -5.889 1.00 0.00 H new TER 378 ARG A 36