USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 185 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 19 LYS NZ :NH3+ 173:sc= 1.06 (180deg=0) USER MOD Set 1.2: A 20 ASN : amide:sc= 0.895 K(o=2,f=-3.7!) USER MOD Set 2.1: A 18 SER OG : rot -120:sc= 1.01 USER MOD Set 2.2: A 23 THR OG1 : rot -106:sc= 1.24 USER MOD Single : A 1 CYS N :NH3+ 162:sc= 0.475 (180deg=0.142) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 1.09 K(o=1.1,f=-0.24) USER MOD Single : A 12 THR OG1 : rot -170:sc= -0.101 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 171:sc= -0.0106 (180deg=-0.101) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.041 F(o=-1.5,f=-0.041) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.513 0.116 -4.522 1.00 0.00 N ATOM 2 CA CYS A 1 3.255 -1.251 -4.109 1.00 0.00 C ATOM 3 C CYS A 1 2.179 -1.896 -4.972 1.00 0.00 C ATOM 4 O CYS A 1 2.268 -3.072 -5.318 1.00 0.00 O ATOM 5 CB CYS A 1 2.833 -1.256 -2.651 1.00 0.00 C ATOM 6 SG CYS A 1 3.990 -0.371 -1.560 1.00 0.00 S ATOM 0 H3 CYS A 1 4.004 0.623 -3.758 1.00 0.00 H new ATOM 0 HA CYS A 1 4.168 -1.834 -4.233 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.845 -0.803 -2.565 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.741 -2.287 -2.311 1.00 0.00 H new ATOM 11 N GLY A 2 1.168 -1.114 -5.315 1.00 0.00 N ATOM 12 CA GLY A 2 0.084 -1.608 -6.141 1.00 0.00 C ATOM 13 C GLY A 2 -0.958 -2.391 -5.359 1.00 0.00 C ATOM 14 O GLY A 2 -2.140 -2.355 -5.696 1.00 0.00 O ATOM 0 H GLY A 2 1.078 -0.138 -5.034 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.400 -0.766 -6.635 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.494 -2.245 -6.925 1.00 0.00 H new ATOM 18 N GLU A 3 -0.505 -3.104 -4.330 1.00 0.00 N ATOM 19 CA GLU A 3 -1.378 -3.923 -3.488 1.00 0.00 C ATOM 20 C GLU A 3 -2.493 -3.112 -2.839 1.00 0.00 C ATOM 21 O GLU A 3 -2.536 -1.879 -2.919 1.00 0.00 O ATOM 22 CB GLU A 3 -0.566 -4.614 -2.399 1.00 0.00 C ATOM 23 CG GLU A 3 -0.570 -6.132 -2.485 1.00 0.00 C ATOM 24 CD GLU A 3 -1.801 -6.748 -1.851 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.923 -6.444 -2.306 1.00 0.00 O ATOM 26 OE2 GLU A 3 -1.641 -7.522 -0.886 1.00 0.00 O ATOM 0 H GLU A 3 0.477 -3.131 -4.055 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.839 -4.663 -4.143 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.464 -4.261 -2.451 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -0.956 -4.316 -1.426 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.515 -6.433 -3.531 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.321 -6.522 -1.994 1.00 0.00 H new ATOM 33 N THR A 4 -3.388 -3.836 -2.201 1.00 0.00 N ATOM 34 CA THR A 4 -4.529 -3.269 -1.535 1.00 0.00 C ATOM 35 C THR A 4 -4.620 -3.726 -0.081 1.00 0.00 C ATOM 36 O THR A 4 -4.114 -4.786 0.281 1.00 0.00 O ATOM 37 CB THR A 4 -5.803 -3.702 -2.256 1.00 0.00 C ATOM 38 OG1 THR A 4 -5.683 -5.063 -2.703 1.00 0.00 O ATOM 39 CG2 THR A 4 -6.110 -2.799 -3.438 1.00 0.00 C ATOM 0 H THR A 4 -3.337 -4.852 -2.133 1.00 0.00 H new ATOM 0 HA THR A 4 -4.418 -2.185 -1.554 1.00 0.00 H new ATOM 0 HB THR A 4 -6.627 -3.623 -1.546 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.506 -5.330 -3.163 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.023 -3.138 -3.927 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.243 -1.775 -3.089 1.00 0.00 H new ATOM 0 HG23 THR A 4 -5.284 -2.835 -4.148 1.00 0.00 H new ATOM 47 N CYS A 5 -5.290 -2.935 0.746 1.00 0.00 N ATOM 48 CA CYS A 5 -5.464 -3.292 2.144 1.00 0.00 C ATOM 49 C CYS A 5 -6.870 -3.822 2.390 1.00 0.00 C ATOM 50 O CYS A 5 -7.857 -3.101 2.247 1.00 0.00 O ATOM 51 CB CYS A 5 -5.138 -2.119 3.070 1.00 0.00 C ATOM 52 SG CYS A 5 -5.561 -0.472 2.431 1.00 0.00 S ATOM 0 H CYS A 5 -5.718 -2.050 0.475 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.757 -4.088 2.378 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.662 -2.268 4.014 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.071 -2.140 3.291 1.00 0.00 H new ATOM 57 N VAL A 6 -6.945 -5.094 2.757 1.00 0.00 N ATOM 58 CA VAL A 6 -8.217 -5.760 3.021 1.00 0.00 C ATOM 59 C VAL A 6 -8.592 -5.606 4.488 1.00 0.00 C ATOM 60 O VAL A 6 -8.823 -6.578 5.204 1.00 0.00 O ATOM 61 CB VAL A 6 -8.164 -7.260 2.644 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.567 -7.847 2.553 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.415 -7.462 1.335 1.00 0.00 C ATOM 0 H VAL A 6 -6.129 -5.694 2.880 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.976 -5.285 2.400 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.625 -7.786 3.432 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.503 -8.902 2.287 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.067 -7.745 3.516 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.136 -7.314 1.791 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.390 -8.524 1.090 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.922 -6.917 0.538 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.396 -7.090 1.438 1.00 0.00 H new ATOM 73 N GLY A 7 -8.623 -4.366 4.926 1.00 0.00 N ATOM 74 CA GLY A 7 -8.947 -4.070 6.305 1.00 0.00 C ATOM 75 C GLY A 7 -7.816 -3.346 6.992 1.00 0.00 C ATOM 76 O GLY A 7 -7.471 -3.647 8.131 1.00 0.00 O ATOM 0 H GLY A 7 -8.428 -3.548 4.349 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.850 -3.460 6.346 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.164 -4.997 6.836 1.00 0.00 H new ATOM 80 N GLY A 8 -7.238 -2.386 6.281 1.00 0.00 N ATOM 81 CA GLY A 8 -6.138 -1.616 6.822 1.00 0.00 C ATOM 82 C GLY A 8 -4.877 -2.439 6.997 1.00 0.00 C ATOM 83 O GLY A 8 -4.061 -2.151 7.869 1.00 0.00 O ATOM 0 H GLY A 8 -7.515 -2.127 5.334 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.929 -0.775 6.161 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.431 -1.199 7.785 1.00 0.00 H new ATOM 87 N THR A 9 -4.701 -3.450 6.157 1.00 0.00 N ATOM 88 CA THR A 9 -3.521 -4.292 6.221 1.00 0.00 C ATOM 89 C THR A 9 -2.977 -4.521 4.830 1.00 0.00 C ATOM 90 O THR A 9 -3.736 -4.694 3.884 1.00 0.00 O ATOM 91 CB THR A 9 -3.810 -5.650 6.879 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.029 -6.196 6.357 1.00 0.00 O ATOM 93 CG2 THR A 9 -3.907 -5.524 8.393 1.00 0.00 C ATOM 0 H THR A 9 -5.363 -3.705 5.424 1.00 0.00 H new ATOM 0 HA THR A 9 -2.787 -3.771 6.835 1.00 0.00 H new ATOM 0 HB THR A 9 -2.981 -6.319 6.648 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.207 -7.062 6.779 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.112 -6.503 8.827 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.965 -5.142 8.787 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.713 -4.837 8.650 1.00 0.00 H new ATOM 101 N CYS A 10 -1.671 -4.507 4.705 1.00 0.00 N ATOM 102 CA CYS A 10 -1.040 -4.693 3.419 1.00 0.00 C ATOM 103 C CYS A 10 -0.004 -5.807 3.482 1.00 0.00 C ATOM 104 O CYS A 10 0.836 -5.837 4.380 1.00 0.00 O ATOM 105 CB CYS A 10 -0.424 -3.372 2.961 1.00 0.00 C ATOM 106 SG CYS A 10 -1.652 -2.166 2.379 1.00 0.00 S ATOM 0 H CYS A 10 -1.023 -4.368 5.480 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.789 -4.996 2.687 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.139 -2.937 3.787 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.288 -3.570 2.160 1.00 0.00 H new ATOM 111 N ASN A 11 -0.104 -6.733 2.535 1.00 0.00 N ATOM 112 CA ASN A 11 0.789 -7.886 2.471 1.00 0.00 C ATOM 113 C ASN A 11 2.206 -7.488 2.089 1.00 0.00 C ATOM 114 O ASN A 11 3.174 -8.100 2.538 1.00 0.00 O ATOM 115 CB ASN A 11 0.257 -8.918 1.472 1.00 0.00 C ATOM 116 CG ASN A 11 -1.087 -9.491 1.879 1.00 0.00 C ATOM 117 OD1 ASN A 11 -1.205 -10.164 2.902 1.00 0.00 O ATOM 118 ND2 ASN A 11 -2.112 -9.219 1.085 1.00 0.00 N ATOM 0 H ASN A 11 -0.803 -6.707 1.793 1.00 0.00 H new ATOM 0 HA ASN A 11 0.821 -8.324 3.468 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.167 -8.453 0.490 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.979 -9.729 1.376 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -3.042 -9.572 1.313 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.972 -8.657 0.245 1.00 0.00 H new ATOM 125 N THR A 12 2.326 -6.476 1.248 1.00 0.00 N ATOM 126 CA THR A 12 3.625 -6.014 0.799 1.00 0.00 C ATOM 127 C THR A 12 4.387 -5.320 1.934 1.00 0.00 C ATOM 128 O THR A 12 3.942 -4.295 2.464 1.00 0.00 O ATOM 129 CB THR A 12 3.474 -5.059 -0.389 1.00 0.00 C ATOM 130 OG1 THR A 12 2.489 -5.571 -1.296 1.00 0.00 O ATOM 131 CG2 THR A 12 4.796 -4.888 -1.125 1.00 0.00 C ATOM 0 H THR A 12 1.537 -5.958 0.862 1.00 0.00 H new ATOM 0 HA THR A 12 4.198 -6.886 0.483 1.00 0.00 H new ATOM 0 HB THR A 12 3.161 -4.087 -0.008 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.505 -5.049 -2.125 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.660 -4.205 -1.964 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.542 -4.481 -0.443 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.134 -5.856 -1.496 1.00 0.00 H new ATOM 139 N PRO A 13 5.544 -5.880 2.322 1.00 0.00 N ATOM 140 CA PRO A 13 6.370 -5.336 3.402 1.00 0.00 C ATOM 141 C PRO A 13 6.785 -3.892 3.154 1.00 0.00 C ATOM 142 O PRO A 13 7.279 -3.542 2.075 1.00 0.00 O ATOM 143 CB PRO A 13 7.603 -6.252 3.429 1.00 0.00 C ATOM 144 CG PRO A 13 7.578 -6.992 2.134 1.00 0.00 C ATOM 145 CD PRO A 13 6.133 -7.099 1.747 1.00 0.00 C ATOM 0 HA PRO A 13 5.824 -5.315 4.345 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.520 -5.672 3.532 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.563 -6.939 4.274 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.148 -6.462 1.371 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.028 -7.979 2.240 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.007 -7.136 0.665 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.672 -8.000 2.153 1.00 0.00 H new ATOM 153 N GLY A 14 6.578 -3.058 4.163 1.00 0.00 N ATOM 154 CA GLY A 14 6.926 -1.659 4.059 1.00 0.00 C ATOM 155 C GLY A 14 5.788 -0.812 3.530 1.00 0.00 C ATOM 156 O GLY A 14 5.827 0.415 3.630 1.00 0.00 O ATOM 0 H GLY A 14 6.172 -3.330 5.058 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.223 -1.289 5.040 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.789 -1.551 3.402 1.00 0.00 H new ATOM 160 N CYS A 15 4.778 -1.452 2.956 1.00 0.00 N ATOM 161 CA CYS A 15 3.650 -0.717 2.412 1.00 0.00 C ATOM 162 C CYS A 15 2.534 -0.578 3.434 1.00 0.00 C ATOM 163 O CYS A 15 2.010 -1.568 3.943 1.00 0.00 O ATOM 164 CB CYS A 15 3.121 -1.396 1.151 1.00 0.00 C ATOM 165 SG CYS A 15 4.407 -1.712 -0.099 1.00 0.00 S ATOM 0 H CYS A 15 4.718 -2.465 2.857 1.00 0.00 H new ATOM 0 HA CYS A 15 4.003 0.282 2.155 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.653 -2.341 1.426 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.343 -0.772 0.711 1.00 0.00 H new ATOM 170 N THR A 16 2.156 0.657 3.703 1.00 0.00 N ATOM 171 CA THR A 16 1.083 0.944 4.628 1.00 0.00 C ATOM 172 C THR A 16 -0.211 1.114 3.845 1.00 0.00 C ATOM 173 O THR A 16 -0.184 1.453 2.658 1.00 0.00 O ATOM 174 CB THR A 16 1.375 2.206 5.474 1.00 0.00 C ATOM 175 OG1 THR A 16 0.332 2.406 6.437 1.00 0.00 O ATOM 176 CG2 THR A 16 1.504 3.445 4.597 1.00 0.00 C ATOM 0 H THR A 16 2.584 1.484 3.287 1.00 0.00 H new ATOM 0 HA THR A 16 0.990 0.110 5.323 1.00 0.00 H new ATOM 0 HB THR A 16 2.323 2.050 5.988 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.527 3.206 6.969 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.709 4.314 5.223 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.321 3.306 3.889 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.574 3.603 4.051 1.00 0.00 H new ATOM 184 N CYS A 17 -1.335 0.865 4.492 1.00 0.00 N ATOM 185 CA CYS A 17 -2.624 0.985 3.832 1.00 0.00 C ATOM 186 C CYS A 17 -2.927 2.447 3.498 1.00 0.00 C ATOM 187 O CYS A 17 -2.662 3.349 4.294 1.00 0.00 O ATOM 188 CB CYS A 17 -3.736 0.414 4.717 1.00 0.00 C ATOM 189 SG CYS A 17 -5.432 0.695 4.089 1.00 0.00 S ATOM 0 H CYS A 17 -1.383 0.579 5.470 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.582 0.415 2.904 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.578 -0.659 4.829 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.653 0.854 5.711 1.00 0.00 H new ATOM 194 N SER A 18 -3.487 2.668 2.323 1.00 0.00 N ATOM 195 CA SER A 18 -3.852 3.998 1.868 1.00 0.00 C ATOM 196 C SER A 18 -5.142 3.892 1.059 1.00 0.00 C ATOM 197 O SER A 18 -5.744 2.821 1.035 1.00 0.00 O ATOM 198 CB SER A 18 -2.724 4.614 1.036 1.00 0.00 C ATOM 199 OG SER A 18 -1.517 4.659 1.779 1.00 0.00 O ATOM 0 H SER A 18 -3.702 1.928 1.655 1.00 0.00 H new ATOM 0 HA SER A 18 -4.013 4.654 2.723 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.576 4.030 0.128 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.003 5.621 0.726 1.00 0.00 H new ATOM 0 HG SER A 18 -1.218 5.589 1.862 1.00 0.00 H new ATOM 205 N LYS A 19 -5.562 4.990 0.422 1.00 0.00 N ATOM 206 CA LYS A 19 -6.802 5.028 -0.371 1.00 0.00 C ATOM 207 C LYS A 19 -6.923 3.846 -1.341 1.00 0.00 C ATOM 208 O LYS A 19 -6.534 3.932 -2.508 1.00 0.00 O ATOM 209 CB LYS A 19 -6.903 6.362 -1.128 1.00 0.00 C ATOM 210 CG LYS A 19 -8.134 6.476 -2.018 1.00 0.00 C ATOM 211 CD LYS A 19 -9.410 6.140 -1.266 1.00 0.00 C ATOM 212 CE LYS A 19 -10.603 6.072 -2.200 1.00 0.00 C ATOM 213 NZ LYS A 19 -11.762 5.387 -1.568 1.00 0.00 N ATOM 0 H LYS A 19 -5.057 5.876 0.439 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.634 4.943 0.328 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.912 7.178 -0.406 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.011 6.489 -1.741 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.203 7.489 -2.415 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.028 5.806 -2.871 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.292 5.185 -0.755 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.590 6.892 -0.498 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.893 7.081 -2.493 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.322 5.544 -3.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -12.592 5.464 -2.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.533 4.383 -1.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.972 5.833 -0.653 1.00 0.00 H new ATOM 227 N ASN A 20 -7.461 2.740 -0.818 1.00 0.00 N ATOM 228 CA ASN A 20 -7.657 1.496 -1.561 1.00 0.00 C ATOM 229 C ASN A 20 -6.360 1.009 -2.199 1.00 0.00 C ATOM 230 O ASN A 20 -6.393 0.260 -3.174 1.00 0.00 O ATOM 231 CB ASN A 20 -8.740 1.658 -2.640 1.00 0.00 C ATOM 232 CG ASN A 20 -10.135 1.852 -2.067 1.00 0.00 C ATOM 233 OD1 ASN A 20 -10.457 2.899 -1.496 1.00 0.00 O ATOM 234 ND2 ASN A 20 -10.979 0.841 -2.218 1.00 0.00 N ATOM 0 H ASN A 20 -7.777 2.685 0.150 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.986 0.747 -0.841 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -8.491 2.512 -3.269 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -8.738 0.777 -3.282 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -11.930 0.912 -1.857 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -10.677 -0.008 -2.695 1.00 0.00 H new ATOM 241 N LYS A 21 -5.221 1.451 -1.662 1.00 0.00 N ATOM 242 CA LYS A 21 -3.914 1.074 -2.198 1.00 0.00 C ATOM 243 C LYS A 21 -2.849 1.080 -1.113 1.00 0.00 C ATOM 244 O LYS A 21 -2.923 1.862 -0.176 1.00 0.00 O ATOM 245 CB LYS A 21 -3.490 2.058 -3.288 1.00 0.00 C ATOM 246 CG LYS A 21 -4.425 2.095 -4.475 1.00 0.00 C ATOM 247 CD LYS A 21 -4.139 0.961 -5.446 1.00 0.00 C ATOM 248 CE LYS A 21 -5.217 0.854 -6.511 1.00 0.00 C ATOM 249 NZ LYS A 21 -5.388 2.127 -7.261 1.00 0.00 N ATOM 0 H LYS A 21 -5.179 2.072 -0.854 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.007 0.068 -2.606 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.425 3.057 -2.857 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.490 1.795 -3.633 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.456 2.028 -4.129 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.323 3.050 -4.990 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.172 1.123 -5.921 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.072 0.021 -4.899 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.961 0.055 -7.207 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.162 0.579 -6.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.019 1.970 -8.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -5.803 2.846 -6.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.462 2.457 -7.601 1.00 0.00 H new ATOM 263 N CYS A 22 -1.849 0.232 -1.259 1.00 0.00 N ATOM 264 CA CYS A 22 -0.754 0.180 -0.306 1.00 0.00 C ATOM 265 C CYS A 22 0.384 1.071 -0.785 1.00 0.00 C ATOM 266 O CYS A 22 0.803 0.985 -1.943 1.00 0.00 O ATOM 267 CB CYS A 22 -0.263 -1.252 -0.127 1.00 0.00 C ATOM 268 SG CYS A 22 -1.575 -2.401 0.372 1.00 0.00 S ATOM 0 H CYS A 22 -1.771 -0.432 -2.029 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.111 0.540 0.659 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.177 -1.598 -1.062 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.528 -1.267 0.622 1.00 0.00 H new ATOM 273 N THR A 23 0.878 1.930 0.089 1.00 0.00 N ATOM 274 CA THR A 23 1.960 2.831 -0.265 1.00 0.00 C ATOM 275 C THR A 23 3.182 2.565 0.603 1.00 0.00 C ATOM 276 O THR A 23 3.066 2.353 1.808 1.00 0.00 O ATOM 277 CB THR A 23 1.535 4.305 -0.101 1.00 0.00 C ATOM 278 OG1 THR A 23 1.134 4.554 1.251 1.00 0.00 O ATOM 279 CG2 THR A 23 0.391 4.651 -1.041 1.00 0.00 C ATOM 0 H THR A 23 0.547 2.023 1.049 1.00 0.00 H new ATOM 0 HA THR A 23 2.208 2.649 -1.311 1.00 0.00 H new ATOM 0 HB THR A 23 2.391 4.932 -0.349 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.158 4.632 1.294 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.111 5.696 -0.905 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.706 4.491 -2.072 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.466 4.014 -0.821 1.00 0.00 H new ATOM 287 N ARG A 24 4.353 2.589 -0.001 1.00 0.00 N ATOM 288 CA ARG A 24 5.576 2.366 0.738 1.00 0.00 C ATOM 289 C ARG A 24 6.264 3.698 0.942 1.00 0.00 C ATOM 290 O ARG A 24 6.697 4.328 -0.021 1.00 0.00 O ATOM 291 CB ARG A 24 6.486 1.381 0.005 1.00 0.00 C ATOM 292 CG ARG A 24 7.702 0.958 0.809 1.00 0.00 C ATOM 293 CD ARG A 24 8.095 -0.478 0.504 1.00 0.00 C ATOM 294 NE ARG A 24 8.465 -0.670 -0.897 1.00 0.00 N ATOM 295 CZ ARG A 24 8.646 -1.867 -1.457 1.00 0.00 C ATOM 296 NH1 ARG A 24 8.426 -2.972 -0.748 1.00 0.00 N ATOM 297 NH2 ARG A 24 9.032 -1.958 -2.727 1.00 0.00 N ATOM 0 H ARG A 24 4.482 2.760 -0.998 1.00 0.00 H new ATOM 0 HA ARG A 24 5.344 1.924 1.707 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.909 0.494 -0.258 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.819 1.834 -0.929 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.537 1.621 0.584 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.490 1.061 1.873 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.932 -0.766 1.140 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.265 -1.139 0.751 1.00 0.00 H new ATOM 0 HE ARG A 24 8.592 0.158 -1.479 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.119 -2.903 0.222 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.564 -3.888 -1.175 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.190 -1.112 -3.274 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.170 -2.874 -3.154 1.00 0.00 H new ATOM 311 N ASN A 25 6.316 4.137 2.195 1.00 0.00 N ATOM 312 CA ASN A 25 6.908 5.425 2.545 1.00 0.00 C ATOM 313 C ASN A 25 6.131 6.541 1.843 1.00 0.00 C ATOM 314 O ASN A 25 6.681 7.576 1.478 1.00 0.00 O ATOM 315 CB ASN A 25 8.398 5.463 2.159 1.00 0.00 C ATOM 316 CG ASN A 25 9.191 6.565 2.853 1.00 0.00 C ATOM 317 OD1 ASN A 25 8.543 7.345 3.708 1.00 0.00 O flip ATOM 318 ND2 ASN A 25 10.389 6.708 2.624 1.00 0.00 N flip ATOM 0 H ASN A 25 5.952 3.615 2.992 1.00 0.00 H new ATOM 0 HA ASN A 25 6.846 5.571 3.623 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.849 4.500 2.397 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.480 5.595 1.080 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.859 6.092 1.961 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.914 7.443 3.097 1.00 0.00 H new ATOM 325 N GLY A 26 4.832 6.309 1.662 1.00 0.00 N ATOM 326 CA GLY A 26 3.980 7.285 1.010 1.00 0.00 C ATOM 327 C GLY A 26 3.922 7.119 -0.499 1.00 0.00 C ATOM 328 O GLY A 26 3.102 7.750 -1.161 1.00 0.00 O ATOM 0 H GLY A 26 4.355 5.457 1.958 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.972 7.206 1.416 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.341 8.286 1.245 1.00 0.00 H new ATOM 332 N LEU A 27 4.790 6.278 -1.050 1.00 0.00 N ATOM 333 CA LEU A 27 4.816 6.060 -2.491 1.00 0.00 C ATOM 334 C LEU A 27 3.897 4.906 -2.890 1.00 0.00 C ATOM 335 O LEU A 27 4.122 3.756 -2.498 1.00 0.00 O ATOM 336 CB LEU A 27 6.246 5.783 -2.956 1.00 0.00 C ATOM 337 CG LEU A 27 6.440 5.777 -4.470 1.00 0.00 C ATOM 338 CD1 LEU A 27 6.228 7.169 -5.044 1.00 0.00 C ATOM 339 CD2 LEU A 27 7.820 5.252 -4.831 1.00 0.00 C ATOM 0 H LEU A 27 5.480 5.740 -0.525 1.00 0.00 H new ATOM 0 HA LEU A 27 4.452 6.965 -2.978 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.905 6.535 -2.523 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.561 4.817 -2.560 1.00 0.00 H new ATOM 0 HG LEU A 27 5.696 5.111 -4.907 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.371 7.143 -6.124 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.215 7.505 -4.820 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.945 7.859 -4.600 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.939 5.256 -5.915 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.581 5.889 -4.380 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.931 4.234 -4.457 1.00 0.00 H new ATOM 351 N PRO A 28 2.851 5.195 -3.681 1.00 0.00 N ATOM 352 CA PRO A 28 1.893 4.186 -4.147 1.00 0.00 C ATOM 353 C PRO A 28 2.451 3.342 -5.285 1.00 0.00 C ATOM 354 O PRO A 28 1.882 3.275 -6.372 1.00 0.00 O ATOM 355 CB PRO A 28 0.714 5.019 -4.630 1.00 0.00 C ATOM 356 CG PRO A 28 1.312 6.314 -5.062 1.00 0.00 C ATOM 357 CD PRO A 28 2.521 6.540 -4.191 1.00 0.00 C ATOM 0 HA PRO A 28 1.636 3.473 -3.364 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.195 4.529 -5.454 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.017 5.167 -3.835 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.593 6.279 -6.114 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.596 7.128 -4.950 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.348 6.965 -4.759 1.00 0.00 H new ATOM 0 HD3 PRO A 28 2.303 7.233 -3.378 1.00 0.00 H new ATOM 365 N VAL A 29 3.575 2.716 -5.018 1.00 0.00 N ATOM 366 CA VAL A 29 4.247 1.883 -6.007 1.00 0.00 C ATOM 367 C VAL A 29 4.025 0.401 -5.711 1.00 0.00 C ATOM 368 O VAL A 29 4.311 -0.461 -6.538 1.00 0.00 O ATOM 369 CB VAL A 29 5.764 2.196 -6.045 1.00 0.00 C ATOM 370 CG1 VAL A 29 6.454 1.729 -4.772 1.00 0.00 C ATOM 371 CG2 VAL A 29 6.420 1.587 -7.277 1.00 0.00 C ATOM 0 H VAL A 29 4.052 2.765 -4.118 1.00 0.00 H new ATOM 0 HA VAL A 29 3.818 2.109 -6.983 1.00 0.00 H new ATOM 0 HB VAL A 29 5.877 3.278 -6.107 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.517 1.962 -4.828 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.016 2.237 -3.913 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.324 0.652 -4.662 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.484 1.823 -7.277 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.288 0.505 -7.262 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.958 1.996 -8.175 1.00 0.00 H new