USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=8 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 -135:sc= 1.24 USER MOD Set 1.2: A 27 GLN : amide:sc= 1 K(o=2.2,f=-3.8) USER MOD Single : A 1 GLY N :NH3+ -173:sc= -0.0103 (180deg=-0.0683) 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= -0.15 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= -0.325 USER MOD Single : A 29 ASN :FLIP amide:sc= 0.0325 F(o=-0.72,f=0.033) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.475 9.316 -11.270 1.00 0.00 N ATOM 2 CA GLY A 1 -9.839 9.007 -11.782 1.00 0.00 C ATOM 3 C GLY A 1 -10.412 7.728 -11.202 1.00 0.00 C ATOM 4 O GLY A 1 -11.619 7.628 -10.978 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.183 10.256 -11.606 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.484 9.308 -10.230 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.804 8.601 -11.616 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.506 9.837 -11.548 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.803 8.923 -12.868 1.00 0.00 H new ATOM 10 N SER A 2 -9.548 6.747 -10.959 1.00 0.00 N ATOM 11 CA SER A 2 -9.979 5.467 -10.407 1.00 0.00 C ATOM 12 C SER A 2 -8.866 4.822 -9.591 1.00 0.00 C ATOM 13 O SER A 2 -8.008 4.130 -10.135 1.00 0.00 O ATOM 14 CB SER A 2 -10.401 4.518 -11.524 1.00 0.00 C ATOM 15 OG SER A 2 -11.566 4.986 -12.182 1.00 0.00 O ATOM 0 H SER A 2 -8.546 6.814 -11.136 1.00 0.00 H new ATOM 0 HA SER A 2 -10.830 5.658 -9.754 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.589 4.416 -12.244 1.00 0.00 H new ATOM 0 HB3 SER A 2 -10.587 3.526 -11.111 1.00 0.00 H new ATOM 0 HG SER A 2 -11.813 4.360 -12.894 1.00 0.00 H new ATOM 21 N GLN A 3 -8.896 5.050 -8.283 1.00 0.00 N ATOM 22 CA GLN A 3 -7.896 4.489 -7.381 1.00 0.00 C ATOM 23 C GLN A 3 -8.477 4.286 -5.987 1.00 0.00 C ATOM 24 O GLN A 3 -9.337 5.049 -5.545 1.00 0.00 O ATOM 25 CB GLN A 3 -6.674 5.408 -7.297 1.00 0.00 C ATOM 26 CG GLN A 3 -6.183 5.900 -8.648 1.00 0.00 C ATOM 27 CD GLN A 3 -4.701 6.213 -8.651 1.00 0.00 C ATOM 28 OE1 GLN A 3 -3.866 5.324 -8.812 1.00 0.00 O ATOM 29 NE2 GLN A 3 -4.368 7.486 -8.474 1.00 0.00 N ATOM 0 H GLN A 3 -9.604 5.621 -7.822 1.00 0.00 H new ATOM 0 HA GLN A 3 -7.591 3.522 -7.780 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -6.920 6.269 -6.675 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -5.864 4.876 -6.798 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -6.392 5.143 -9.404 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -6.740 6.794 -8.929 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -5.095 8.190 -8.344 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -3.386 7.760 -8.468 1.00 0.00 H new ATOM 38 N ILE A 4 -7.994 3.259 -5.296 1.00 0.00 N ATOM 39 CA ILE A 4 -8.456 2.957 -3.948 1.00 0.00 C ATOM 40 C ILE A 4 -7.769 3.862 -2.928 1.00 0.00 C ATOM 41 O ILE A 4 -6.576 4.149 -3.044 1.00 0.00 O ATOM 42 CB ILE A 4 -8.225 1.471 -3.579 1.00 0.00 C ATOM 43 CG1 ILE A 4 -6.728 1.122 -3.492 1.00 0.00 C ATOM 44 CG2 ILE A 4 -8.921 0.564 -4.585 1.00 0.00 C ATOM 45 CD1 ILE A 4 -6.107 1.439 -2.151 1.00 0.00 C ATOM 0 H ILE A 4 -7.281 2.621 -5.649 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.530 3.144 -3.926 1.00 0.00 H new ATOM 0 HB ILE A 4 -8.655 1.310 -2.590 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -6.599 0.060 -3.700 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -6.191 1.667 -4.269 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -8.751 -0.478 -4.314 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -9.991 0.770 -4.581 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -8.520 0.750 -5.581 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -5.052 1.166 -2.165 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -6.203 2.506 -1.948 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.617 0.874 -1.371 1.00 0.00 H new ATOM 57 N THR A 5 -8.528 4.313 -1.932 1.00 0.00 N ATOM 58 CA THR A 5 -8.000 5.187 -0.897 1.00 0.00 C ATOM 59 C THR A 5 -6.902 4.507 -0.112 1.00 0.00 C ATOM 60 O THR A 5 -6.781 3.285 -0.098 1.00 0.00 O ATOM 61 CB THR A 5 -9.099 5.638 0.066 1.00 0.00 C ATOM 62 OG1 THR A 5 -8.588 6.582 0.989 1.00 0.00 O ATOM 63 CG2 THR A 5 -9.712 4.504 0.871 1.00 0.00 C ATOM 0 H THR A 5 -9.516 4.084 -1.823 1.00 0.00 H new ATOM 0 HA THR A 5 -7.589 6.061 -1.402 1.00 0.00 H new ATOM 0 HB THR A 5 -9.875 6.068 -0.567 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.302 6.863 1.598 1.00 0.00 H new ATOM 0 HG21 THR A 5 -10.483 4.902 1.531 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.155 3.775 0.193 1.00 0.00 H new ATOM 0 HG23 THR A 5 -8.938 4.021 1.467 1.00 0.00 H new ATOM 71 N GLY A 6 -6.113 5.318 0.557 1.00 0.00 N ATOM 72 CA GLY A 6 -5.025 4.804 1.361 1.00 0.00 C ATOM 73 C GLY A 6 -3.869 4.239 0.544 1.00 0.00 C ATOM 74 O GLY A 6 -4.090 3.490 -0.407 1.00 0.00 O ATOM 0 H GLY A 6 -6.203 6.334 0.561 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.649 5.603 2.000 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -5.409 4.024 2.018 1.00 0.00 H new ATOM 78 N THR A 7 -2.631 4.566 0.935 1.00 0.00 N ATOM 79 CA THR A 7 -1.451 4.055 0.257 1.00 0.00 C ATOM 80 C THR A 7 -0.385 3.723 1.274 1.00 0.00 C ATOM 81 O THR A 7 -0.191 4.442 2.254 1.00 0.00 O ATOM 82 CB THR A 7 -0.875 5.053 -0.740 1.00 0.00 C ATOM 83 OG1 THR A 7 -1.879 5.915 -1.245 1.00 0.00 O ATOM 84 CG2 THR A 7 -0.189 4.388 -1.916 1.00 0.00 C ATOM 0 H THR A 7 -2.429 5.184 1.720 1.00 0.00 H new ATOM 0 HA THR A 7 -1.759 3.165 -0.292 1.00 0.00 H new ATOM 0 HB THR A 7 -0.132 5.621 -0.180 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.480 6.545 -1.881 1.00 0.00 H new ATOM 0 HG21 THR A 7 0.200 5.152 -2.590 1.00 0.00 H new ATOM 0 HG22 THR A 7 0.633 3.769 -1.556 1.00 0.00 H new ATOM 0 HG23 THR A 7 -0.906 3.764 -2.450 1.00 0.00 H new ATOM 92 N CYS A 8 0.325 2.654 1.014 1.00 0.00 N ATOM 93 CA CYS A 8 1.405 2.213 1.854 1.00 0.00 C ATOM 94 C CYS A 8 2.660 3.003 1.524 1.00 0.00 C ATOM 95 O CYS A 8 2.720 3.614 0.459 1.00 0.00 O ATOM 96 CB CYS A 8 1.623 0.720 1.680 1.00 0.00 C ATOM 97 SG CYS A 8 0.350 -0.324 2.461 1.00 0.00 S ATOM 0 H CYS A 8 0.165 2.059 0.201 1.00 0.00 H new ATOM 0 HA CYS A 8 1.156 2.391 2.900 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.659 0.492 0.615 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.596 0.457 2.095 1.00 0.00 H new ATOM 102 N PRO A 9 3.675 3.024 2.419 1.00 0.00 N ATOM 103 CA PRO A 9 4.924 3.749 2.198 1.00 0.00 C ATOM 104 C PRO A 9 5.278 3.878 0.725 1.00 0.00 C ATOM 105 O PRO A 9 4.662 3.249 -0.133 1.00 0.00 O ATOM 106 CB PRO A 9 5.962 2.907 2.949 1.00 0.00 C ATOM 107 CG PRO A 9 5.186 1.970 3.834 1.00 0.00 C ATOM 108 CD PRO A 9 3.721 2.322 3.702 1.00 0.00 C ATOM 0 HA PRO A 9 4.865 4.779 2.549 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.590 2.352 2.252 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.623 3.541 3.539 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.359 0.935 3.540 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.511 2.065 4.870 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.089 1.434 3.701 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.381 2.954 4.522 1.00 0.00 H new ATOM 116 N SER A 10 6.282 4.679 0.420 1.00 0.00 N ATOM 117 CA SER A 10 6.683 4.864 -0.959 1.00 0.00 C ATOM 118 C SER A 10 6.951 3.531 -1.630 1.00 0.00 C ATOM 119 O SER A 10 7.812 2.767 -1.194 1.00 0.00 O ATOM 120 CB SER A 10 7.942 5.716 -1.030 1.00 0.00 C ATOM 121 OG SER A 10 7.709 7.021 -0.533 1.00 0.00 O ATOM 0 H SER A 10 6.829 5.206 1.101 1.00 0.00 H new ATOM 0 HA SER A 10 5.867 5.366 -1.479 1.00 0.00 H new ATOM 0 HB2 SER A 10 8.737 5.242 -0.455 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.287 5.774 -2.062 1.00 0.00 H new ATOM 0 HG SER A 10 8.535 7.545 -0.589 1.00 0.00 H new ATOM 127 N GLY A 11 6.272 3.299 -2.744 1.00 0.00 N ATOM 128 CA GLY A 11 6.540 2.094 -3.495 1.00 0.00 C ATOM 129 C GLY A 11 6.042 0.827 -2.836 1.00 0.00 C ATOM 130 O GLY A 11 6.410 -0.262 -3.275 1.00 0.00 O ATOM 0 H GLY A 11 5.555 3.911 -3.134 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.080 2.183 -4.479 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.615 2.009 -3.653 1.00 0.00 H new ATOM 134 N CYS A 12 5.220 0.919 -1.788 1.00 0.00 N ATOM 135 CA CYS A 12 4.734 -0.293 -1.138 1.00 0.00 C ATOM 136 C CYS A 12 3.681 -0.994 -1.984 1.00 0.00 C ATOM 137 O CYS A 12 3.037 -0.376 -2.830 1.00 0.00 O ATOM 138 CB CYS A 12 4.144 0.028 0.225 1.00 0.00 C ATOM 139 SG CYS A 12 3.903 -1.438 1.285 1.00 0.00 S ATOM 0 H CYS A 12 4.887 1.794 -1.383 1.00 0.00 H new ATOM 0 HA CYS A 12 5.589 -0.959 -1.018 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.799 0.732 0.738 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.185 0.527 0.087 1.00 0.00 H new ATOM 144 N SER A 13 3.481 -2.280 -1.719 1.00 0.00 N ATOM 145 CA SER A 13 2.472 -3.056 -2.423 1.00 0.00 C ATOM 146 C SER A 13 1.064 -2.633 -1.983 1.00 0.00 C ATOM 147 O SER A 13 0.736 -2.654 -0.799 1.00 0.00 O ATOM 148 CB SER A 13 2.700 -4.548 -2.177 1.00 0.00 C ATOM 149 OG SER A 13 3.933 -4.975 -2.722 1.00 0.00 O ATOM 0 H SER A 13 4.006 -2.806 -1.020 1.00 0.00 H new ATOM 0 HA SER A 13 2.558 -2.865 -3.493 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.684 -4.749 -1.106 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.886 -5.121 -2.621 1.00 0.00 H new ATOM 0 HG SER A 13 3.803 -5.818 -3.205 1.00 0.00 H new ATOM 155 N GLY A 14 0.246 -2.235 -2.947 1.00 0.00 N ATOM 156 CA GLY A 14 -1.113 -1.792 -2.643 1.00 0.00 C ATOM 157 C GLY A 14 -1.890 -2.780 -1.805 1.00 0.00 C ATOM 158 O GLY A 14 -2.576 -2.399 -0.857 1.00 0.00 O ATOM 0 H GLY A 14 0.493 -2.208 -3.936 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.068 -0.838 -2.118 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.648 -1.618 -3.576 1.00 0.00 H new ATOM 162 N ASP A 15 -1.824 -4.040 -2.187 1.00 0.00 N ATOM 163 CA ASP A 15 -2.570 -5.098 -1.504 1.00 0.00 C ATOM 164 C ASP A 15 -2.041 -5.310 -0.095 1.00 0.00 C ATOM 165 O ASP A 15 -2.651 -6.020 0.704 1.00 0.00 O ATOM 166 CB ASP A 15 -2.496 -6.417 -2.279 1.00 0.00 C ATOM 167 CG ASP A 15 -3.765 -7.236 -2.143 1.00 0.00 C ATOM 168 OD1 ASP A 15 -4.863 -6.645 -2.212 1.00 0.00 O ATOM 169 OD2 ASP A 15 -3.662 -8.468 -1.965 1.00 0.00 O ATOM 0 H ASP A 15 -1.259 -4.366 -2.972 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.611 -4.779 -1.452 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.313 -6.207 -3.333 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.649 -7.001 -1.918 1.00 0.00 H new ATOM 174 N CYS A 16 -0.932 -4.658 0.220 1.00 0.00 N ATOM 175 CA CYS A 16 -0.368 -4.749 1.558 1.00 0.00 C ATOM 176 C CYS A 16 -1.102 -3.769 2.470 1.00 0.00 C ATOM 177 O CYS A 16 -0.874 -3.734 3.680 1.00 0.00 O ATOM 178 CB CYS A 16 1.134 -4.438 1.557 1.00 0.00 C ATOM 179 SG CYS A 16 2.179 -5.750 0.842 1.00 0.00 S ATOM 0 H CYS A 16 -0.409 -4.066 -0.425 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.493 -5.769 1.921 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.300 -3.515 1.001 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.455 -4.254 2.582 1.00 0.00 H new ATOM 184 N TYR A 17 -2.025 -3.001 1.878 1.00 0.00 N ATOM 185 CA TYR A 17 -2.844 -2.057 2.602 1.00 0.00 C ATOM 186 C TYR A 17 -4.005 -2.804 3.266 1.00 0.00 C ATOM 187 O TYR A 17 -4.496 -3.775 2.692 1.00 0.00 O ATOM 188 CB TYR A 17 -3.371 -1.026 1.606 1.00 0.00 C ATOM 189 CG TYR A 17 -3.759 0.269 2.251 1.00 0.00 C ATOM 190 CD1 TYR A 17 -2.819 1.265 2.439 1.00 0.00 C ATOM 191 CD2 TYR A 17 -5.047 0.476 2.712 1.00 0.00 C ATOM 192 CE1 TYR A 17 -3.146 2.441 3.065 1.00 0.00 C ATOM 193 CE2 TYR A 17 -5.389 1.648 3.350 1.00 0.00 C ATOM 194 CZ TYR A 17 -4.434 2.631 3.527 1.00 0.00 C ATOM 195 OH TYR A 17 -4.770 3.802 4.164 1.00 0.00 O ATOM 0 H TYR A 17 -2.216 -3.027 0.876 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.266 -1.555 3.378 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.608 -0.835 0.852 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -4.235 -1.440 1.087 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.809 1.115 2.087 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.794 -0.291 2.570 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.402 3.213 3.196 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.396 1.798 3.709 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.714 3.774 4.424 1.00 0.00 H new ATOM 205 N PRO A 18 -4.494 -2.402 4.459 1.00 0.00 N ATOM 206 CA PRO A 18 -4.014 -1.270 5.255 1.00 0.00 C ATOM 207 C PRO A 18 -2.911 -1.667 6.220 1.00 0.00 C ATOM 208 O PRO A 18 -2.545 -0.892 7.102 1.00 0.00 O ATOM 209 CB PRO A 18 -5.240 -0.873 6.090 1.00 0.00 C ATOM 210 CG PRO A 18 -6.238 -1.980 5.940 1.00 0.00 C ATOM 211 CD PRO A 18 -5.594 -3.074 5.138 1.00 0.00 C ATOM 0 HA PRO A 18 -3.611 -0.487 4.613 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.968 -0.736 7.137 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.656 0.073 5.742 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.545 -2.353 6.917 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.137 -1.619 5.440 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.237 -3.882 5.777 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.294 -3.515 4.428 1.00 0.00 H new ATOM 219 N GLU A 19 -2.395 -2.875 6.072 1.00 0.00 N ATOM 220 CA GLU A 19 -1.352 -3.354 6.959 1.00 0.00 C ATOM 221 C GLU A 19 -0.097 -2.502 6.805 1.00 0.00 C ATOM 222 O GLU A 19 0.516 -2.086 7.788 1.00 0.00 O ATOM 223 CB GLU A 19 -1.074 -4.832 6.679 1.00 0.00 C ATOM 224 CG GLU A 19 -0.026 -5.437 7.587 1.00 0.00 C ATOM 225 CD GLU A 19 -0.584 -5.890 8.918 1.00 0.00 C ATOM 226 OE1 GLU A 19 -1.205 -6.972 8.966 1.00 0.00 O ATOM 227 OE2 GLU A 19 -0.396 -5.164 9.916 1.00 0.00 O ATOM 0 H GLU A 19 -2.680 -3.537 5.351 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.682 -3.265 7.994 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.002 -5.394 6.786 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.752 -4.942 5.643 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.434 -6.288 7.084 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.762 -4.705 7.761 1.00 0.00 H new ATOM 234 N CYS A 20 0.262 -2.239 5.556 1.00 0.00 N ATOM 235 CA CYS A 20 1.427 -1.426 5.222 1.00 0.00 C ATOM 236 C CYS A 20 2.665 -1.758 6.062 1.00 0.00 C ATOM 237 O CYS A 20 3.377 -0.856 6.504 1.00 0.00 O ATOM 238 CB CYS A 20 1.083 0.053 5.384 1.00 0.00 C ATOM 239 SG CYS A 20 -0.125 0.668 4.168 1.00 0.00 S ATOM 0 H CYS A 20 -0.247 -2.584 4.742 1.00 0.00 H new ATOM 0 HA CYS A 20 1.680 -1.654 4.187 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.689 0.216 6.387 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.998 0.640 5.301 1.00 0.00 H new ATOM 244 N PRO A 21 2.966 -3.049 6.268 1.00 0.00 N ATOM 245 CA PRO A 21 4.146 -3.458 7.026 1.00 0.00 C ATOM 246 C PRO A 21 5.404 -3.334 6.161 1.00 0.00 C ATOM 247 O PRO A 21 5.313 -3.379 4.934 1.00 0.00 O ATOM 248 CB PRO A 21 3.845 -4.923 7.361 1.00 0.00 C ATOM 249 CG PRO A 21 3.028 -5.391 6.212 1.00 0.00 C ATOM 250 CD PRO A 21 2.207 -4.207 5.764 1.00 0.00 C ATOM 0 HA PRO A 21 4.333 -2.849 7.911 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.760 -5.506 7.464 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.301 -5.014 8.301 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.665 -5.751 5.404 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.385 -6.221 6.505 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.104 -4.178 4.679 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.200 -4.238 6.179 1.00 0.00 H new ATOM 258 N PRO A 22 6.595 -3.150 6.762 1.00 0.00 N ATOM 259 CA PRO A 22 7.821 -3.000 5.978 1.00 0.00 C ATOM 260 C PRO A 22 8.085 -4.188 5.062 1.00 0.00 C ATOM 261 O PRO A 22 8.317 -4.033 3.864 1.00 0.00 O ATOM 262 CB PRO A 22 8.942 -2.859 7.015 1.00 0.00 C ATOM 263 CG PRO A 22 8.329 -3.040 8.367 1.00 0.00 C ATOM 264 CD PRO A 22 6.830 -3.048 8.215 1.00 0.00 C ATOM 0 HA PRO A 22 7.749 -2.139 5.313 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.719 -3.604 6.843 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.416 -1.881 6.937 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.669 -3.973 8.815 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.638 -2.235 9.034 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.384 -3.888 8.747 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.387 -2.140 8.624 1.00 0.00 H new ATOM 272 N GLY A 23 8.072 -5.363 5.650 1.00 0.00 N ATOM 273 CA GLY A 23 8.335 -6.591 4.920 1.00 0.00 C ATOM 274 C GLY A 23 7.440 -6.763 3.702 1.00 0.00 C ATOM 275 O GLY A 23 7.905 -7.151 2.630 1.00 0.00 O ATOM 0 H GLY A 23 7.880 -5.498 6.643 1.00 0.00 H new ATOM 0 HA2 GLY A 23 9.378 -6.602 4.602 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.197 -7.441 5.588 1.00 0.00 H new ATOM 279 N CYS A 24 6.161 -6.473 3.871 1.00 0.00 N ATOM 280 CA CYS A 24 5.194 -6.590 2.788 1.00 0.00 C ATOM 281 C CYS A 24 5.483 -5.568 1.694 1.00 0.00 C ATOM 282 O CYS A 24 5.137 -5.775 0.531 1.00 0.00 O ATOM 283 CB CYS A 24 3.794 -6.400 3.349 1.00 0.00 C ATOM 284 SG CYS A 24 2.439 -7.090 2.342 1.00 0.00 S ATOM 0 H CYS A 24 5.764 -6.152 4.754 1.00 0.00 H new ATOM 0 HA CYS A 24 5.270 -7.581 2.341 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.754 -6.854 4.339 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.617 -5.333 3.481 1.00 0.00 H new ATOM 289 N CYS A 25 6.113 -4.460 2.075 1.00 0.00 N ATOM 290 CA CYS A 25 6.442 -3.403 1.128 1.00 0.00 C ATOM 291 C CYS A 25 7.612 -3.813 0.242 1.00 0.00 C ATOM 292 O CYS A 25 7.594 -3.598 -0.969 1.00 0.00 O ATOM 293 CB CYS A 25 6.801 -2.131 1.888 1.00 0.00 C ATOM 294 SG CYS A 25 5.382 -1.297 2.665 1.00 0.00 S ATOM 0 H CYS A 25 6.405 -4.272 3.034 1.00 0.00 H new ATOM 0 HA CYS A 25 5.573 -3.224 0.494 1.00 0.00 H new ATOM 0 HB2 CYS A 25 7.530 -2.377 2.660 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.285 -1.436 1.202 1.00 0.00 H new ATOM 299 N GLY A 26 8.626 -4.402 0.860 1.00 0.00 N ATOM 300 CA GLY A 26 9.801 -4.841 0.123 1.00 0.00 C ATOM 301 C GLY A 26 9.453 -5.712 -1.074 1.00 0.00 C ATOM 302 O GLY A 26 9.698 -5.329 -2.218 1.00 0.00 O ATOM 0 H GLY A 26 8.659 -4.586 1.863 1.00 0.00 H new ATOM 0 HA2 GLY A 26 10.358 -3.968 -0.218 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.458 -5.397 0.792 1.00 0.00 H new ATOM 306 N GLN A 27 8.871 -6.881 -0.804 1.00 0.00 N ATOM 307 CA GLN A 27 8.470 -7.818 -1.861 1.00 0.00 C ATOM 308 C GLN A 27 9.518 -7.915 -2.969 1.00 0.00 C ATOM 309 O GLN A 27 9.529 -7.110 -3.900 1.00 0.00 O ATOM 310 CB GLN A 27 7.129 -7.381 -2.443 1.00 0.00 C ATOM 311 CG GLN A 27 5.984 -8.312 -2.086 1.00 0.00 C ATOM 312 CD GLN A 27 4.777 -8.126 -2.988 1.00 0.00 C ATOM 313 OE1 GLN A 27 4.728 -7.196 -3.792 1.00 0.00 O ATOM 314 NE2 GLN A 27 3.794 -9.010 -2.855 1.00 0.00 N ATOM 0 H GLN A 27 8.665 -7.205 0.141 1.00 0.00 H new ATOM 0 HA GLN A 27 8.378 -8.809 -1.416 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.896 -6.378 -2.086 1.00 0.00 H new ATOM 0 HB3 GLN A 27 7.214 -7.322 -3.528 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.326 -9.345 -2.152 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.689 -8.139 -1.051 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.877 -9.766 -2.175 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.957 -8.933 -3.433 1.00 0.00 H new ATOM 323 N VAL A 28 10.392 -8.912 -2.864 1.00 0.00 N ATOM 324 CA VAL A 28 11.434 -9.123 -3.852 1.00 0.00 C ATOM 325 C VAL A 28 12.148 -10.452 -3.631 1.00 0.00 C ATOM 326 O VAL A 28 12.553 -10.782 -2.517 1.00 0.00 O ATOM 327 CB VAL A 28 12.449 -7.966 -3.846 1.00 0.00 C ATOM 328 CG1 VAL A 28 13.294 -7.951 -2.577 1.00 0.00 C ATOM 329 CG2 VAL A 28 13.334 -8.012 -5.081 1.00 0.00 C ATOM 0 H VAL A 28 10.395 -9.587 -2.099 1.00 0.00 H new ATOM 0 HA VAL A 28 10.951 -9.153 -4.829 1.00 0.00 H new ATOM 0 HB VAL A 28 11.876 -7.039 -3.865 1.00 0.00 H new ATOM 0 HG11 VAL A 28 13.996 -7.118 -2.617 1.00 0.00 H new ATOM 0 HG12 VAL A 28 12.645 -7.837 -1.709 1.00 0.00 H new ATOM 0 HG13 VAL A 28 13.846 -8.887 -2.497 1.00 0.00 H new ATOM 0 HG21 VAL A 28 14.042 -7.184 -5.052 1.00 0.00 H new ATOM 0 HG22 VAL A 28 13.880 -8.955 -5.103 1.00 0.00 H new ATOM 0 HG23 VAL A 28 12.716 -7.930 -5.975 1.00 0.00 H new ATOM 339 N ASN A 29 12.281 -11.213 -4.706 1.00 0.00 N ATOM 340 CA ASN A 29 12.932 -12.518 -4.653 1.00 0.00 C ATOM 341 C ASN A 29 14.442 -12.370 -4.482 1.00 0.00 C ATOM 342 O ASN A 29 15.050 -11.441 -5.014 1.00 0.00 O ATOM 343 CB ASN A 29 12.621 -13.330 -5.915 1.00 0.00 C ATOM 344 CG ASN A 29 12.711 -14.825 -5.677 1.00 0.00 C ATOM 345 OD1 ASN A 29 13.721 -15.461 -6.259 1.00 0.00 O flip ATOM 346 ND2 ASN A 29 11.878 -15.404 -4.980 1.00 0.00 N flip ATOM 0 H ASN A 29 11.945 -10.950 -5.632 1.00 0.00 H new ATOM 0 HA ASN A 29 12.539 -13.052 -3.788 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.620 -13.080 -6.267 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.316 -13.048 -6.706 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.117 -14.877 -4.551 1.00 0.00 H new ATOM 0 HD22 ASN A 29 11.948 -16.411 -4.831 1.00 0.00 H new ATOM 353 N LEU A 30 15.040 -13.290 -3.729 1.00 0.00 N ATOM 354 CA LEU A 30 16.479 -13.262 -3.478 1.00 0.00 C ATOM 355 C LEU A 30 17.278 -13.815 -4.660 1.00 0.00 C ATOM 356 O LEU A 30 18.506 -13.884 -4.605 1.00 0.00 O ATOM 357 CB LEU A 30 16.807 -14.069 -2.222 1.00 0.00 C ATOM 358 CG LEU A 30 16.668 -13.307 -0.902 1.00 0.00 C ATOM 359 CD1 LEU A 30 15.639 -13.980 -0.006 1.00 0.00 C ATOM 360 CD2 LEU A 30 18.011 -13.216 -0.193 1.00 0.00 C ATOM 0 H LEU A 30 14.550 -14.065 -3.282 1.00 0.00 H new ATOM 0 HA LEU A 30 16.764 -12.219 -3.337 1.00 0.00 H new ATOM 0 HB2 LEU A 30 16.154 -14.941 -2.190 1.00 0.00 H new ATOM 0 HB3 LEU A 30 17.829 -14.438 -2.304 1.00 0.00 H new ATOM 0 HG LEU A 30 16.327 -12.296 -1.123 1.00 0.00 H new ATOM 0 HD11 LEU A 30 15.552 -13.426 0.929 1.00 0.00 H new ATOM 0 HD12 LEU A 30 14.673 -13.995 -0.510 1.00 0.00 H new ATOM 0 HD13 LEU A 30 15.954 -15.002 0.206 1.00 0.00 H new ATOM 0 HD21 LEU A 30 17.892 -12.671 0.743 1.00 0.00 H new ATOM 0 HD22 LEU A 30 18.381 -14.220 0.016 1.00 0.00 H new ATOM 0 HD23 LEU A 30 18.724 -12.692 -0.830 1.00 0.00 H new ATOM 372 N ASN A 31 16.584 -14.216 -5.722 1.00 0.00 N ATOM 373 CA ASN A 31 17.243 -14.769 -6.901 1.00 0.00 C ATOM 374 C ASN A 31 17.973 -16.061 -6.555 1.00 0.00 C ATOM 375 O ASN A 31 17.653 -16.659 -5.506 1.00 0.00 O ATOM 376 CB ASN A 31 18.227 -13.757 -7.494 1.00 0.00 C ATOM 377 CG ASN A 31 17.534 -12.693 -8.318 1.00 0.00 C ATOM 378 OD1 ASN A 31 16.881 -11.800 -7.777 1.00 0.00 O ATOM 379 ND2 ASN A 31 17.674 -12.783 -9.635 1.00 0.00 N ATOM 380 OXT ASN A 31 18.860 -16.467 -7.336 1.00 0.00 O ATOM 0 H ASN A 31 15.567 -14.168 -5.790 1.00 0.00 H new ATOM 0 HA ASN A 31 16.475 -14.989 -7.643 1.00 0.00 H new ATOM 0 HB2 ASN A 31 18.785 -13.282 -6.687 1.00 0.00 H new ATOM 0 HB3 ASN A 31 18.951 -14.281 -8.117 1.00 0.00 H new ATOM 0 HD21 ASN A 31 17.231 -12.094 -10.243 1.00 0.00 H new ATOM 0 HD22 ASN A 31 18.225 -13.541 -10.039 1.00 0.00 H new TER 387 ASN A 31