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 Set 1.1: A 13 SER OG : rot 153:sc= -2.6! USER MOD Set 1.2: A 27 GLN : amide:sc= -0.109 K(o=-2.7,f=-4.2!) USER MOD Single : A 1 GLY N :NH3+ -100:sc= 0.015 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0985 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0.0143 USER MOD Single : A 17 TYR OH : rot 180:sc= -0.35 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 ASN : amide:sc= -0.402 K(o=-0.4,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.883 7.317 14.468 1.00 0.00 N ATOM 2 CA GLY A 1 -9.680 6.497 13.515 1.00 0.00 C ATOM 3 C GLY A 1 -8.809 5.654 12.603 1.00 0.00 C ATOM 4 O GLY A 1 -7.696 6.051 12.255 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.866 6.851 15.398 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.911 7.415 14.113 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.314 8.259 14.561 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.351 5.846 14.075 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.305 7.154 12.910 1.00 0.00 H new ATOM 10 N SER A 2 -9.314 4.488 12.213 1.00 0.00 N ATOM 11 CA SER A 2 -8.574 3.589 11.334 1.00 0.00 C ATOM 12 C SER A 2 -9.013 3.772 9.884 1.00 0.00 C ATOM 13 O SER A 2 -10.134 4.201 9.617 1.00 0.00 O ATOM 14 CB SER A 2 -8.777 2.133 11.762 1.00 0.00 C ATOM 15 OG SER A 2 -9.242 2.053 13.099 1.00 0.00 O ATOM 0 H SER A 2 -10.233 4.143 12.492 1.00 0.00 H new ATOM 0 HA SER A 2 -7.515 3.834 11.412 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.493 1.651 11.096 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.837 1.589 11.668 1.00 0.00 H new ATOM 0 HG SER A 2 -9.365 1.113 13.347 1.00 0.00 H new ATOM 21 N GLN A 3 -8.121 3.448 8.953 1.00 0.00 N ATOM 22 CA GLN A 3 -8.422 3.581 7.532 1.00 0.00 C ATOM 23 C GLN A 3 -8.223 2.256 6.804 1.00 0.00 C ATOM 24 O GLN A 3 -7.361 1.457 7.170 1.00 0.00 O ATOM 25 CB GLN A 3 -7.543 4.663 6.903 1.00 0.00 C ATOM 26 CG GLN A 3 -7.468 5.940 7.727 1.00 0.00 C ATOM 27 CD GLN A 3 -6.052 6.297 8.132 1.00 0.00 C ATOM 28 OE1 GLN A 3 -5.547 5.830 9.152 1.00 0.00 O ATOM 29 NE2 GLN A 3 -5.406 7.134 7.329 1.00 0.00 N ATOM 0 H GLN A 3 -7.187 3.093 9.156 1.00 0.00 H new ATOM 0 HA GLN A 3 -9.468 3.871 7.434 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -6.536 4.268 6.767 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -7.928 4.902 5.912 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -7.895 6.763 7.153 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -8.079 5.825 8.622 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -5.866 7.496 6.493 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.450 7.415 7.548 1.00 0.00 H new ATOM 38 N ILE A 4 -9.031 2.029 5.772 1.00 0.00 N ATOM 39 CA ILE A 4 -8.952 0.806 4.993 1.00 0.00 C ATOM 40 C ILE A 4 -8.489 1.080 3.565 1.00 0.00 C ATOM 41 O ILE A 4 -7.685 0.333 3.012 1.00 0.00 O ATOM 42 CB ILE A 4 -10.303 0.069 4.953 1.00 0.00 C ATOM 43 CG1 ILE A 4 -11.375 0.878 4.216 1.00 0.00 C ATOM 44 CG2 ILE A 4 -10.766 -0.274 6.359 1.00 0.00 C ATOM 45 CD1 ILE A 4 -11.505 0.505 2.760 1.00 0.00 C ATOM 0 H ILE A 4 -9.749 2.682 5.458 1.00 0.00 H new ATOM 0 HA ILE A 4 -8.218 0.172 5.490 1.00 0.00 H new ATOM 0 HB ILE A 4 -10.153 -0.856 4.396 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -12.336 0.730 4.709 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -11.137 1.939 4.293 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -11.722 -0.794 6.310 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.027 -0.916 6.839 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -10.881 0.642 6.938 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -12.281 1.114 2.296 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -10.556 0.679 2.254 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -11.773 -0.548 2.677 1.00 0.00 H new ATOM 57 N THR A 5 -9.007 2.148 2.970 1.00 0.00 N ATOM 58 CA THR A 5 -8.654 2.515 1.610 1.00 0.00 C ATOM 59 C THR A 5 -7.495 3.521 1.582 1.00 0.00 C ATOM 60 O THR A 5 -7.646 4.659 2.028 1.00 0.00 O ATOM 61 CB THR A 5 -9.867 3.124 0.919 1.00 0.00 C ATOM 62 OG1 THR A 5 -10.778 3.650 1.868 1.00 0.00 O ATOM 63 CG2 THR A 5 -10.621 2.139 0.057 1.00 0.00 C ATOM 0 H THR A 5 -9.677 2.776 3.414 1.00 0.00 H new ATOM 0 HA THR A 5 -8.334 1.613 1.088 1.00 0.00 H new ATOM 0 HB THR A 5 -9.467 3.911 0.280 1.00 0.00 H new ATOM 0 HG1 THR A 5 -11.548 4.037 1.402 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.473 2.638 -0.406 1.00 0.00 H new ATOM 0 HG22 THR A 5 -9.960 1.755 -0.720 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.975 1.313 0.673 1.00 0.00 H new ATOM 71 N GLY A 6 -6.348 3.106 1.042 1.00 0.00 N ATOM 72 CA GLY A 6 -5.207 4.005 0.960 1.00 0.00 C ATOM 73 C GLY A 6 -3.934 3.376 0.421 1.00 0.00 C ATOM 74 O GLY A 6 -3.885 2.177 0.151 1.00 0.00 O ATOM 0 H GLY A 6 -6.190 2.172 0.663 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.474 4.850 0.326 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -5.005 4.404 1.954 1.00 0.00 H new ATOM 78 N THR A 7 -2.900 4.209 0.266 1.00 0.00 N ATOM 79 CA THR A 7 -1.614 3.749 -0.245 1.00 0.00 C ATOM 80 C THR A 7 -0.616 3.535 0.877 1.00 0.00 C ATOM 81 O THR A 7 -0.525 4.316 1.823 1.00 0.00 O ATOM 82 CB THR A 7 -1.006 4.721 -1.249 1.00 0.00 C ATOM 83 OG1 THR A 7 -2.001 5.508 -1.891 1.00 0.00 O ATOM 84 CG2 THR A 7 -0.189 4.025 -2.320 1.00 0.00 C ATOM 0 H THR A 7 -2.933 5.204 0.488 1.00 0.00 H new ATOM 0 HA THR A 7 -1.818 2.803 -0.747 1.00 0.00 H new ATOM 0 HB THR A 7 -0.347 5.360 -0.662 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.574 6.120 -2.526 1.00 0.00 H new ATOM 0 HG21 THR A 7 0.219 4.767 -3.006 1.00 0.00 H new ATOM 0 HG22 THR A 7 0.628 3.474 -1.854 1.00 0.00 H new ATOM 0 HG23 THR A 7 -0.826 3.333 -2.871 1.00 0.00 H new ATOM 92 N CYS A 8 0.139 2.470 0.727 1.00 0.00 N ATOM 93 CA CYS A 8 1.174 2.081 1.657 1.00 0.00 C ATOM 94 C CYS A 8 2.458 2.852 1.395 1.00 0.00 C ATOM 95 O CYS A 8 2.624 3.402 0.309 1.00 0.00 O ATOM 96 CB CYS A 8 1.421 0.587 1.576 1.00 0.00 C ATOM 97 SG CYS A 8 0.193 -0.427 2.457 1.00 0.00 S ATOM 0 H CYS A 8 0.047 1.835 -0.066 1.00 0.00 H new ATOM 0 HA CYS A 8 0.837 2.323 2.665 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.435 0.290 0.527 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.410 0.372 1.981 1.00 0.00 H new ATOM 102 N PRO A 9 3.391 2.891 2.378 1.00 0.00 N ATOM 103 CA PRO A 9 4.681 3.566 2.259 1.00 0.00 C ATOM 104 C PRO A 9 5.143 3.718 0.816 1.00 0.00 C ATOM 105 O PRO A 9 4.562 3.139 -0.100 1.00 0.00 O ATOM 106 CB PRO A 9 5.619 2.654 3.055 1.00 0.00 C ATOM 107 CG PRO A 9 4.742 1.887 4.007 1.00 0.00 C ATOM 108 CD PRO A 9 3.299 2.223 3.680 1.00 0.00 C ATOM 0 HA PRO A 9 4.646 4.590 2.629 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.161 1.978 2.393 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.365 3.237 3.595 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.917 0.816 3.909 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.972 2.154 5.038 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.680 1.327 3.629 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.857 2.873 4.435 1.00 0.00 H new ATOM 116 N SER A 10 6.202 4.475 0.603 1.00 0.00 N ATOM 117 CA SER A 10 6.711 4.667 -0.740 1.00 0.00 C ATOM 118 C SER A 10 6.968 3.331 -1.413 1.00 0.00 C ATOM 119 O SER A 10 7.786 2.539 -0.945 1.00 0.00 O ATOM 120 CB SER A 10 8.005 5.472 -0.699 1.00 0.00 C ATOM 121 OG SER A 10 7.889 6.586 0.170 1.00 0.00 O ATOM 0 H SER A 10 6.721 4.962 1.334 1.00 0.00 H new ATOM 0 HA SER A 10 5.961 5.212 -1.314 1.00 0.00 H new ATOM 0 HB2 SER A 10 8.823 4.833 -0.368 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.255 5.815 -1.703 1.00 0.00 H new ATOM 0 HG SER A 10 8.733 7.083 0.179 1.00 0.00 H new ATOM 127 N GLY A 11 6.336 3.123 -2.560 1.00 0.00 N ATOM 128 CA GLY A 11 6.611 1.914 -3.305 1.00 0.00 C ATOM 129 C GLY A 11 6.054 0.660 -2.673 1.00 0.00 C ATOM 130 O GLY A 11 6.411 -0.440 -3.098 1.00 0.00 O ATOM 0 H GLY A 11 5.653 3.754 -2.979 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.198 2.017 -4.309 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.690 1.805 -3.414 1.00 0.00 H new ATOM 134 N CYS A 12 5.195 0.778 -1.662 1.00 0.00 N ATOM 135 CA CYS A 12 4.651 -0.413 -1.030 1.00 0.00 C ATOM 136 C CYS A 12 3.611 -1.080 -1.916 1.00 0.00 C ATOM 137 O CYS A 12 2.994 -0.432 -2.762 1.00 0.00 O ATOM 138 CB CYS A 12 4.023 -0.065 0.307 1.00 0.00 C ATOM 139 SG CYS A 12 3.713 -1.513 1.369 1.00 0.00 S ATOM 0 H CYS A 12 4.870 1.663 -1.274 1.00 0.00 H new ATOM 0 HA CYS A 12 5.476 -1.108 -0.874 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.676 0.629 0.836 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.081 0.454 0.132 1.00 0.00 H new ATOM 144 N SER A 13 3.384 -2.367 -1.687 1.00 0.00 N ATOM 145 CA SER A 13 2.375 -3.106 -2.429 1.00 0.00 C ATOM 146 C SER A 13 0.966 -2.684 -1.997 1.00 0.00 C ATOM 147 O SER A 13 0.596 -2.817 -0.832 1.00 0.00 O ATOM 148 CB SER A 13 2.577 -4.605 -2.244 1.00 0.00 C ATOM 149 OG SER A 13 3.833 -5.008 -2.747 1.00 0.00 O ATOM 0 H SER A 13 3.886 -2.920 -0.992 1.00 0.00 H new ATOM 0 HA SER A 13 2.483 -2.874 -3.489 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.506 -4.858 -1.186 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.784 -5.149 -2.756 1.00 0.00 H new ATOM 0 HG SER A 13 4.136 -5.808 -2.268 1.00 0.00 H new ATOM 155 N GLY A 14 0.194 -2.170 -2.940 1.00 0.00 N ATOM 156 CA GLY A 14 -1.165 -1.726 -2.640 1.00 0.00 C ATOM 157 C GLY A 14 -1.950 -2.720 -1.813 1.00 0.00 C ATOM 158 O GLY A 14 -2.639 -2.347 -0.863 1.00 0.00 O ATOM 0 H GLY A 14 0.478 -2.049 -3.912 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.120 -0.776 -2.108 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.695 -1.543 -3.575 1.00 0.00 H new ATOM 162 N ASP A 15 -1.871 -3.980 -2.199 1.00 0.00 N ATOM 163 CA ASP A 15 -2.608 -5.046 -1.517 1.00 0.00 C ATOM 164 C ASP A 15 -2.058 -5.272 -0.116 1.00 0.00 C ATOM 165 O ASP A 15 -2.660 -5.980 0.689 1.00 0.00 O ATOM 166 CB ASP A 15 -2.544 -6.359 -2.303 1.00 0.00 C ATOM 167 CG ASP A 15 -3.822 -7.165 -2.177 1.00 0.00 C ATOM 168 OD1 ASP A 15 -4.170 -7.551 -1.041 1.00 0.00 O ATOM 169 OD2 ASP A 15 -4.475 -7.409 -3.213 1.00 0.00 O ATOM 0 H ASP A 15 -1.303 -4.299 -2.984 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.648 -4.727 -1.450 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.355 -6.142 -3.354 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.704 -6.954 -1.945 1.00 0.00 H new ATOM 174 N CYS A 16 -0.938 -4.627 0.187 1.00 0.00 N ATOM 175 CA CYS A 16 -0.356 -4.728 1.519 1.00 0.00 C ATOM 176 C CYS A 16 -1.055 -3.733 2.436 1.00 0.00 C ATOM 177 O CYS A 16 -0.818 -3.709 3.645 1.00 0.00 O ATOM 178 CB CYS A 16 1.157 -4.467 1.508 1.00 0.00 C ATOM 179 SG CYS A 16 2.154 -5.801 0.758 1.00 0.00 S ATOM 0 H CYS A 16 -0.420 -4.035 -0.463 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.501 -5.745 1.883 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.349 -3.540 0.967 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.493 -4.313 2.533 1.00 0.00 H new ATOM 184 N TYR A 17 -1.954 -2.934 1.849 1.00 0.00 N ATOM 185 CA TYR A 17 -2.735 -1.961 2.578 1.00 0.00 C ATOM 186 C TYR A 17 -3.910 -2.670 3.257 1.00 0.00 C ATOM 187 O TYR A 17 -4.436 -3.630 2.694 1.00 0.00 O ATOM 188 CB TYR A 17 -3.243 -0.916 1.586 1.00 0.00 C ATOM 189 CG TYR A 17 -3.630 0.379 2.237 1.00 0.00 C ATOM 190 CD1 TYR A 17 -2.683 1.357 2.461 1.00 0.00 C ATOM 191 CD2 TYR A 17 -4.926 0.602 2.663 1.00 0.00 C ATOM 192 CE1 TYR A 17 -3.008 2.531 3.099 1.00 0.00 C ATOM 193 CE2 TYR A 17 -5.270 1.782 3.294 1.00 0.00 C ATOM 194 CZ TYR A 17 -4.305 2.743 3.515 1.00 0.00 C ATOM 195 OH TYR A 17 -4.638 3.917 4.153 1.00 0.00 O ATOM 0 H TYR A 17 -2.152 -2.954 0.849 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.132 -1.473 3.344 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.469 -0.724 0.842 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -4.104 -1.319 1.053 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.668 1.198 2.129 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.679 -0.155 2.501 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.252 3.282 3.273 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.288 1.951 3.612 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.592 3.907 4.379 1.00 0.00 H new ATOM 205 N PRO A 18 -4.371 -2.243 4.450 1.00 0.00 N ATOM 206 CA PRO A 18 -3.843 -1.119 5.227 1.00 0.00 C ATOM 207 C PRO A 18 -2.743 -1.541 6.186 1.00 0.00 C ATOM 208 O PRO A 18 -2.337 -0.763 7.050 1.00 0.00 O ATOM 209 CB PRO A 18 -5.049 -0.666 6.059 1.00 0.00 C ATOM 210 CG PRO A 18 -6.076 -1.753 5.957 1.00 0.00 C ATOM 211 CD PRO A 18 -5.482 -2.871 5.149 1.00 0.00 C ATOM 0 HA PRO A 18 -3.414 -0.359 4.574 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.762 -0.501 7.098 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.446 0.277 5.684 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.358 -2.106 6.949 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.983 -1.378 5.482 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.143 -3.688 5.786 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.208 -3.290 4.452 1.00 0.00 H new ATOM 219 N GLU A 19 -2.266 -2.769 6.050 1.00 0.00 N ATOM 220 CA GLU A 19 -1.224 -3.268 6.928 1.00 0.00 C ATOM 221 C GLU A 19 0.049 -2.453 6.732 1.00 0.00 C ATOM 222 O GLU A 19 0.680 -2.017 7.696 1.00 0.00 O ATOM 223 CB GLU A 19 -1.004 -4.758 6.659 1.00 0.00 C ATOM 224 CG GLU A 19 -0.177 -5.464 7.715 1.00 0.00 C ATOM 225 CD GLU A 19 -0.041 -6.951 7.444 1.00 0.00 C ATOM 226 OE1 GLU A 19 0.673 -7.318 6.487 1.00 0.00 O ATOM 227 OE2 GLU A 19 -0.652 -7.748 8.186 1.00 0.00 O ATOM 0 H GLU A 19 -2.583 -3.433 5.344 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.523 -3.159 7.970 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.974 -5.249 6.584 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.513 -4.873 5.692 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.814 -5.013 7.758 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.637 -5.316 8.692 1.00 0.00 H new ATOM 234 N CYS A 20 0.396 -2.228 5.473 1.00 0.00 N ATOM 235 CA CYS A 20 1.565 -1.441 5.111 1.00 0.00 C ATOM 236 C CYS A 20 2.805 -1.766 5.942 1.00 0.00 C ATOM 237 O CYS A 20 3.548 -0.862 6.327 1.00 0.00 O ATOM 238 CB CYS A 20 1.224 0.039 5.267 1.00 0.00 C ATOM 239 SG CYS A 20 -0.124 0.597 4.182 1.00 0.00 S ATOM 0 H CYS A 20 -0.126 -2.586 4.673 1.00 0.00 H new ATOM 0 HA CYS A 20 1.813 -1.690 4.079 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.948 0.232 6.304 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.115 0.632 5.059 1.00 0.00 H new ATOM 244 N PRO A 21 3.081 -3.052 6.202 1.00 0.00 N ATOM 245 CA PRO A 21 4.269 -3.444 6.954 1.00 0.00 C ATOM 246 C PRO A 21 5.508 -3.322 6.072 1.00 0.00 C ATOM 247 O PRO A 21 5.400 -3.405 4.848 1.00 0.00 O ATOM 248 CB PRO A 21 3.987 -4.910 7.301 1.00 0.00 C ATOM 249 CG PRO A 21 3.160 -5.386 6.164 1.00 0.00 C ATOM 250 CD PRO A 21 2.297 -4.218 5.761 1.00 0.00 C ATOM 0 HA PRO A 21 4.457 -2.828 7.833 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.909 -5.484 7.394 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.457 -5.003 8.249 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.788 -5.712 5.335 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.549 -6.240 6.456 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.120 -4.201 4.686 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.321 -4.253 6.245 1.00 0.00 H new ATOM 258 N PRO A 22 6.702 -3.107 6.649 1.00 0.00 N ATOM 259 CA PRO A 22 7.909 -2.963 5.841 1.00 0.00 C ATOM 260 C PRO A 22 8.143 -4.169 4.938 1.00 0.00 C ATOM 261 O PRO A 22 8.367 -4.038 3.735 1.00 0.00 O ATOM 262 CB PRO A 22 9.053 -2.821 6.855 1.00 0.00 C ATOM 263 CG PRO A 22 8.459 -2.966 8.222 1.00 0.00 C ATOM 264 CD PRO A 22 6.958 -2.972 8.095 1.00 0.00 C ATOM 0 HA PRO A 22 7.832 -2.106 5.172 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.814 -3.582 6.684 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.542 -1.852 6.749 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.803 -3.889 8.688 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.781 -2.146 8.864 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.517 -3.798 8.653 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.524 -2.053 8.489 1.00 0.00 H new ATOM 272 N GLY A 23 8.104 -5.333 5.550 1.00 0.00 N ATOM 273 CA GLY A 23 8.323 -6.588 4.850 1.00 0.00 C ATOM 274 C GLY A 23 7.437 -6.748 3.624 1.00 0.00 C ATOM 275 O GLY A 23 7.919 -7.073 2.540 1.00 0.00 O ATOM 0 H GLY A 23 7.920 -5.440 6.548 1.00 0.00 H new ATOM 0 HA2 GLY A 23 9.368 -6.651 4.547 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.139 -7.416 5.535 1.00 0.00 H new ATOM 279 N CYS A 24 6.143 -6.513 3.798 1.00 0.00 N ATOM 280 CA CYS A 24 5.184 -6.624 2.705 1.00 0.00 C ATOM 281 C CYS A 24 5.454 -5.547 1.655 1.00 0.00 C ATOM 282 O CYS A 24 5.150 -5.723 0.475 1.00 0.00 O ATOM 283 CB CYS A 24 3.772 -6.481 3.264 1.00 0.00 C ATOM 284 SG CYS A 24 2.431 -7.169 2.233 1.00 0.00 S ATOM 0 H CYS A 24 5.731 -6.243 4.691 1.00 0.00 H new ATOM 0 HA CYS A 24 5.286 -7.598 2.227 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.738 -6.965 4.240 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.572 -5.422 3.426 1.00 0.00 H new ATOM 289 N CYS A 25 6.026 -4.429 2.101 1.00 0.00 N ATOM 290 CA CYS A 25 6.341 -3.313 1.218 1.00 0.00 C ATOM 291 C CYS A 25 7.559 -3.614 0.352 1.00 0.00 C ATOM 292 O CYS A 25 7.578 -3.307 -0.840 1.00 0.00 O ATOM 293 CB CYS A 25 6.613 -2.069 2.054 1.00 0.00 C ATOM 294 SG CYS A 25 5.126 -1.350 2.815 1.00 0.00 S ATOM 0 H CYS A 25 6.281 -4.274 3.076 1.00 0.00 H new ATOM 0 HA CYS A 25 5.487 -3.149 0.560 1.00 0.00 H new ATOM 0 HB2 CYS A 25 7.325 -2.320 2.840 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.086 -1.316 1.423 1.00 0.00 H new ATOM 299 N GLY A 26 8.570 -4.206 0.969 1.00 0.00 N ATOM 300 CA GLY A 26 9.799 -4.546 0.266 1.00 0.00 C ATOM 301 C GLY A 26 9.567 -5.106 -1.128 1.00 0.00 C ATOM 302 O GLY A 26 10.398 -4.925 -2.018 1.00 0.00 O ATOM 0 H GLY A 26 8.564 -4.462 1.956 1.00 0.00 H new ATOM 0 HA2 GLY A 26 10.423 -3.656 0.192 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.354 -5.277 0.854 1.00 0.00 H new ATOM 306 N GLN A 27 8.431 -5.773 -1.322 1.00 0.00 N ATOM 307 CA GLN A 27 8.088 -6.349 -2.623 1.00 0.00 C ATOM 308 C GLN A 27 9.192 -7.270 -3.142 1.00 0.00 C ATOM 309 O GLN A 27 10.345 -7.177 -2.721 1.00 0.00 O ATOM 310 CB GLN A 27 7.819 -5.219 -3.605 1.00 0.00 C ATOM 311 CG GLN A 27 6.364 -5.131 -4.016 1.00 0.00 C ATOM 312 CD GLN A 27 6.056 -5.936 -5.263 1.00 0.00 C ATOM 313 OE1 GLN A 27 6.920 -6.132 -6.118 1.00 0.00 O ATOM 314 NE2 GLN A 27 4.820 -6.408 -5.374 1.00 0.00 N ATOM 0 H GLN A 27 7.732 -5.929 -0.596 1.00 0.00 H new ATOM 0 HA GLN A 27 7.193 -6.962 -2.513 1.00 0.00 H new ATOM 0 HB2 GLN A 27 8.122 -4.274 -3.155 1.00 0.00 H new ATOM 0 HB3 GLN A 27 8.434 -5.362 -4.493 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.738 -5.485 -3.197 1.00 0.00 H new ATOM 0 HG3 GLN A 27 6.103 -4.087 -4.189 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.135 -6.222 -4.641 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.555 -6.957 -6.192 1.00 0.00 H new ATOM 323 N VAL A 28 8.829 -8.166 -4.057 1.00 0.00 N ATOM 324 CA VAL A 28 9.784 -9.107 -4.625 1.00 0.00 C ATOM 325 C VAL A 28 9.482 -9.369 -6.097 1.00 0.00 C ATOM 326 O VAL A 28 8.402 -9.844 -6.448 1.00 0.00 O ATOM 327 CB VAL A 28 9.786 -10.460 -3.883 1.00 0.00 C ATOM 328 CG1 VAL A 28 10.967 -11.303 -4.337 1.00 0.00 C ATOM 329 CG2 VAL A 28 9.814 -10.274 -2.369 1.00 0.00 C ATOM 0 H VAL A 28 7.880 -8.258 -4.419 1.00 0.00 H new ATOM 0 HA VAL A 28 10.765 -8.644 -4.517 1.00 0.00 H new ATOM 0 HB VAL A 28 8.860 -10.978 -4.131 1.00 0.00 H new ATOM 0 HG11 VAL A 28 10.959 -12.256 -3.807 1.00 0.00 H new ATOM 0 HG12 VAL A 28 10.894 -11.484 -5.409 1.00 0.00 H new ATOM 0 HG13 VAL A 28 11.896 -10.775 -4.120 1.00 0.00 H new ATOM 0 HG21 VAL A 28 9.815 -11.249 -1.883 1.00 0.00 H new ATOM 0 HG22 VAL A 28 10.713 -9.727 -2.086 1.00 0.00 H new ATOM 0 HG23 VAL A 28 8.934 -9.713 -2.055 1.00 0.00 H new ATOM 339 N ASN A 29 10.449 -9.063 -6.946 1.00 0.00 N ATOM 340 CA ASN A 29 10.313 -9.268 -8.388 1.00 0.00 C ATOM 341 C ASN A 29 9.988 -10.726 -8.704 1.00 0.00 C ATOM 342 O ASN A 29 10.888 -11.559 -8.813 1.00 0.00 O ATOM 343 CB ASN A 29 11.605 -8.861 -9.103 1.00 0.00 C ATOM 344 CG ASN A 29 11.455 -8.832 -10.614 1.00 0.00 C ATOM 345 OD1 ASN A 29 10.788 -7.959 -11.167 1.00 0.00 O ATOM 346 ND2 ASN A 29 12.080 -9.790 -11.292 1.00 0.00 N ATOM 0 H ASN A 29 11.346 -8.668 -6.663 1.00 0.00 H new ATOM 0 HA ASN A 29 9.492 -8.645 -8.742 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.914 -7.876 -8.754 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.399 -9.558 -8.834 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.016 -9.819 -12.310 1.00 0.00 H new ATOM 0 HD22 ASN A 29 12.623 -10.496 -10.795 1.00 0.00 H new ATOM 353 N LEU A 30 8.702 -11.031 -8.851 1.00 0.00 N ATOM 354 CA LEU A 30 8.274 -12.394 -9.154 1.00 0.00 C ATOM 355 C LEU A 30 8.045 -12.575 -10.654 1.00 0.00 C ATOM 356 O LEU A 30 8.851 -13.199 -11.344 1.00 0.00 O ATOM 357 CB LEU A 30 6.997 -12.735 -8.378 1.00 0.00 C ATOM 358 CG LEU A 30 7.083 -13.985 -7.497 1.00 0.00 C ATOM 359 CD1 LEU A 30 8.226 -13.861 -6.502 1.00 0.00 C ATOM 360 CD2 LEU A 30 5.765 -14.211 -6.771 1.00 0.00 C ATOM 0 H LEU A 30 7.941 -10.357 -8.766 1.00 0.00 H new ATOM 0 HA LEU A 30 9.067 -13.075 -8.846 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.735 -11.884 -7.749 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.183 -12.867 -9.090 1.00 0.00 H new ATOM 0 HG LEU A 30 7.279 -14.846 -8.136 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.271 -14.759 -5.885 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.166 -13.744 -7.041 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.062 -12.992 -5.866 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.841 -15.103 -6.149 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.543 -13.348 -6.143 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.966 -14.344 -7.500 1.00 0.00 H new ATOM 372 N ASN A 31 6.940 -12.025 -11.153 1.00 0.00 N ATOM 373 CA ASN A 31 6.606 -12.127 -12.571 1.00 0.00 C ATOM 374 C ASN A 31 6.719 -10.768 -13.257 1.00 0.00 C ATOM 375 O ASN A 31 7.226 -10.721 -14.397 1.00 0.00 O ATOM 376 CB ASN A 31 5.189 -12.684 -12.744 1.00 0.00 C ATOM 377 CG ASN A 31 5.169 -14.002 -13.496 1.00 0.00 C ATOM 378 OD1 ASN A 31 6.216 -14.552 -13.835 1.00 0.00 O ATOM 379 ND2 ASN A 31 3.973 -14.515 -13.760 1.00 0.00 N ATOM 380 OXT ASN A 31 6.297 -9.762 -12.648 1.00 0.00 O ATOM 0 H ASN A 31 6.262 -11.505 -10.597 1.00 0.00 H new ATOM 0 HA ASN A 31 7.317 -12.809 -13.038 1.00 0.00 H new ATOM 0 HB2 ASN A 31 4.735 -12.822 -11.763 1.00 0.00 H new ATOM 0 HB3 ASN A 31 4.579 -11.956 -13.278 1.00 0.00 H new ATOM 0 HD21 ASN A 31 3.897 -15.399 -14.263 1.00 0.00 H new ATOM 0 HD22 ASN A 31 3.130 -14.025 -13.460 1.00 0.00 H new TER 387 ASN A 31