USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=8 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 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 18 SER OG : rot 39:sc= 0.994 USER MOD Set 1.2: A 23 THR OG1 : rot -102:sc= 1.03 USER MOD Single : A 1 CYS N :NH3+ 153:sc= 0.568 (180deg=0.196) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 52:sc= 0.116 USER MOD Single : A 11 ASN : amide:sc= -0.252 K(o=-0.25,f=-1.6) USER MOD Single : A 12 THR OG1 : rot 180:sc= -1.47! USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -174:sc=-0.00653 (180deg=-0.0513) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.848 1.459 -3.175 1.00 0.00 N ATOM 2 CA CYS A 1 4.577 0.045 -3.400 1.00 0.00 C ATOM 3 C CYS A 1 3.761 -0.153 -4.668 1.00 0.00 C ATOM 4 O CYS A 1 4.004 -1.076 -5.438 1.00 0.00 O ATOM 5 CB CYS A 1 3.821 -0.540 -2.208 1.00 0.00 C ATOM 6 SG CYS A 1 4.519 -0.069 -0.596 1.00 0.00 S ATOM 0 H3 CYS A 1 4.977 1.630 -2.157 1.00 0.00 H new ATOM 0 HA CYS A 1 5.530 -0.471 -3.514 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.782 -0.214 -2.253 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.818 -1.627 -2.289 1.00 0.00 H new ATOM 11 N GLY A 2 2.783 0.721 -4.871 1.00 0.00 N ATOM 12 CA GLY A 2 1.932 0.625 -6.043 1.00 0.00 C ATOM 13 C GLY A 2 0.805 -0.376 -5.860 1.00 0.00 C ATOM 14 O GLY A 2 -0.274 -0.206 -6.429 1.00 0.00 O ATOM 0 H GLY A 2 2.563 1.496 -4.245 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.511 1.606 -6.264 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.535 0.336 -6.904 1.00 0.00 H new ATOM 18 N GLU A 3 1.075 -1.419 -5.075 1.00 0.00 N ATOM 19 CA GLU A 3 0.115 -2.484 -4.801 1.00 0.00 C ATOM 20 C GLU A 3 -1.210 -1.966 -4.268 1.00 0.00 C ATOM 21 O GLU A 3 -1.370 -0.790 -3.914 1.00 0.00 O ATOM 22 CB GLU A 3 0.673 -3.470 -3.779 1.00 0.00 C ATOM 23 CG GLU A 3 1.965 -4.141 -4.199 1.00 0.00 C ATOM 24 CD GLU A 3 1.744 -5.205 -5.254 1.00 0.00 C ATOM 25 OE1 GLU A 3 0.577 -5.412 -5.652 1.00 0.00 O ATOM 26 OE2 GLU A 3 2.731 -5.846 -5.667 1.00 0.00 O ATOM 0 H GLU A 3 1.973 -1.548 -4.609 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.059 -2.972 -5.760 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.839 -2.945 -2.838 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -0.076 -4.238 -3.587 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.654 -3.389 -4.583 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.439 -4.591 -3.326 1.00 0.00 H new ATOM 33 N THR A 4 -2.142 -2.884 -4.182 1.00 0.00 N ATOM 34 CA THR A 4 -3.467 -2.605 -3.677 1.00 0.00 C ATOM 35 C THR A 4 -3.847 -3.630 -2.623 1.00 0.00 C ATOM 36 O THR A 4 -3.334 -4.750 -2.619 1.00 0.00 O ATOM 37 CB THR A 4 -4.514 -2.609 -4.806 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.318 -3.746 -5.656 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.434 -1.333 -5.634 1.00 0.00 C ATOM 0 H THR A 4 -2.002 -3.855 -4.463 1.00 0.00 H new ATOM 0 HA THR A 4 -3.452 -1.610 -3.233 1.00 0.00 H new ATOM 0 HB THR A 4 -5.501 -2.662 -4.348 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.990 -3.741 -6.370 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.185 -1.364 -6.424 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.617 -0.471 -4.993 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.443 -1.250 -6.079 1.00 0.00 H new ATOM 47 N CYS A 5 -4.731 -3.245 -1.727 1.00 0.00 N ATOM 48 CA CYS A 5 -5.169 -4.134 -0.668 1.00 0.00 C ATOM 49 C CYS A 5 -6.601 -4.572 -0.875 1.00 0.00 C ATOM 50 O CYS A 5 -7.477 -3.764 -1.169 1.00 0.00 O ATOM 51 CB CYS A 5 -5.006 -3.469 0.692 1.00 0.00 C ATOM 52 SG CYS A 5 -5.129 -1.653 0.664 1.00 0.00 S ATOM 0 H CYS A 5 -5.162 -2.321 -1.710 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.539 -5.023 -0.699 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.766 -3.862 1.368 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.037 -3.749 1.105 1.00 0.00 H new ATOM 57 N VAL A 6 -6.831 -5.861 -0.705 1.00 0.00 N ATOM 58 CA VAL A 6 -8.162 -6.427 -0.862 1.00 0.00 C ATOM 59 C VAL A 6 -8.951 -6.249 0.427 1.00 0.00 C ATOM 60 O VAL A 6 -9.333 -7.213 1.090 1.00 0.00 O ATOM 61 CB VAL A 6 -8.117 -7.920 -1.254 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.486 -8.398 -1.723 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.068 -8.166 -2.331 1.00 0.00 C ATOM 0 H VAL A 6 -6.111 -6.540 -0.457 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.655 -5.893 -1.674 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.839 -8.492 -0.369 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.430 -9.452 -1.994 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.212 -8.268 -0.920 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.797 -7.816 -2.591 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.055 -9.224 -2.591 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.311 -7.578 -3.216 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.087 -7.872 -1.958 1.00 0.00 H new ATOM 73 N GLY A 7 -9.170 -4.998 0.781 1.00 0.00 N ATOM 74 CA GLY A 7 -9.899 -4.680 1.989 1.00 0.00 C ATOM 75 C GLY A 7 -8.985 -4.336 3.145 1.00 0.00 C ATOM 76 O GLY A 7 -9.451 -4.077 4.252 1.00 0.00 O ATOM 0 H GLY A 7 -8.853 -4.187 0.249 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.567 -3.840 1.796 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.525 -5.528 2.265 1.00 0.00 H new ATOM 80 N GLY A 8 -7.679 -4.318 2.895 1.00 0.00 N ATOM 81 CA GLY A 8 -6.750 -3.980 3.957 1.00 0.00 C ATOM 82 C GLY A 8 -5.464 -4.780 3.919 1.00 0.00 C ATOM 83 O GLY A 8 -4.483 -4.418 4.565 1.00 0.00 O ATOM 0 H GLY A 8 -7.253 -4.528 1.992 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.509 -2.919 3.893 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.238 -4.139 4.919 1.00 0.00 H new ATOM 87 N THR A 9 -5.469 -5.880 3.188 1.00 0.00 N ATOM 88 CA THR A 9 -4.300 -6.741 3.103 1.00 0.00 C ATOM 89 C THR A 9 -3.336 -6.330 1.988 1.00 0.00 C ATOM 90 O THR A 9 -3.693 -6.328 0.810 1.00 0.00 O ATOM 91 CB THR A 9 -4.739 -8.193 2.881 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.978 -8.213 2.154 1.00 0.00 O ATOM 93 CG2 THR A 9 -4.902 -8.919 4.207 1.00 0.00 C ATOM 0 H THR A 9 -6.270 -6.200 2.643 1.00 0.00 H new ATOM 0 HA THR A 9 -3.766 -6.641 4.048 1.00 0.00 H new ATOM 0 HB THR A 9 -3.969 -8.707 2.305 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.893 -7.662 1.348 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.214 -9.947 4.023 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.952 -8.918 4.741 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.657 -8.413 4.808 1.00 0.00 H new ATOM 101 N CYS A 10 -2.108 -6.005 2.375 1.00 0.00 N ATOM 102 CA CYS A 10 -1.069 -5.614 1.427 1.00 0.00 C ATOM 103 C CYS A 10 -0.040 -6.725 1.268 1.00 0.00 C ATOM 104 O CYS A 10 0.370 -7.343 2.249 1.00 0.00 O ATOM 105 CB CYS A 10 -0.389 -4.320 1.878 1.00 0.00 C ATOM 106 SG CYS A 10 -1.424 -2.848 1.634 1.00 0.00 S ATOM 0 H CYS A 10 -1.805 -6.005 3.349 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.540 -5.439 0.460 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.128 -4.402 2.933 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.544 -4.196 1.328 1.00 0.00 H new ATOM 111 N ASN A 11 0.356 -6.985 0.027 1.00 0.00 N ATOM 112 CA ASN A 11 1.326 -8.035 -0.268 1.00 0.00 C ATOM 113 C ASN A 11 2.731 -7.629 0.170 1.00 0.00 C ATOM 114 O ASN A 11 3.393 -8.358 0.906 1.00 0.00 O ATOM 115 CB ASN A 11 1.314 -8.356 -1.768 1.00 0.00 C ATOM 116 CG ASN A 11 2.200 -9.539 -2.134 1.00 0.00 C ATOM 117 OD1 ASN A 11 3.416 -9.509 -1.956 1.00 0.00 O ATOM 118 ND2 ASN A 11 1.591 -10.592 -2.660 1.00 0.00 N ATOM 0 H ASN A 11 0.019 -6.482 -0.794 1.00 0.00 H new ATOM 0 HA ASN A 11 1.042 -8.925 0.293 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.291 -8.566 -2.080 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.643 -7.478 -2.324 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.133 -11.412 -2.931 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.580 -10.582 -2.793 1.00 0.00 H new ATOM 125 N THR A 12 3.184 -6.472 -0.299 1.00 0.00 N ATOM 126 CA THR A 12 4.515 -5.986 0.028 1.00 0.00 C ATOM 127 C THR A 12 4.636 -5.616 1.508 1.00 0.00 C ATOM 128 O THR A 12 3.936 -4.722 2.008 1.00 0.00 O ATOM 129 CB THR A 12 4.867 -4.763 -0.831 1.00 0.00 C ATOM 130 OG1 THR A 12 4.178 -4.843 -2.085 1.00 0.00 O ATOM 131 CG2 THR A 12 6.367 -4.685 -1.078 1.00 0.00 C ATOM 0 H THR A 12 2.647 -5.854 -0.907 1.00 0.00 H new ATOM 0 HA THR A 12 5.213 -6.796 -0.182 1.00 0.00 H new ATOM 0 HB THR A 12 4.558 -3.865 -0.295 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.402 -4.061 -2.632 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.590 -3.810 -1.689 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.889 -4.605 -0.125 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.697 -5.584 -1.598 1.00 0.00 H new ATOM 139 N PRO A 13 5.535 -6.302 2.229 1.00 0.00 N ATOM 140 CA PRO A 13 5.760 -6.056 3.649 1.00 0.00 C ATOM 141 C PRO A 13 6.200 -4.626 3.914 1.00 0.00 C ATOM 142 O PRO A 13 7.115 -4.107 3.268 1.00 0.00 O ATOM 143 CB PRO A 13 6.873 -7.039 4.026 1.00 0.00 C ATOM 144 CG PRO A 13 6.854 -8.075 2.956 1.00 0.00 C ATOM 145 CD PRO A 13 6.400 -7.372 1.710 1.00 0.00 C ATOM 0 HA PRO A 13 4.850 -6.194 4.233 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.841 -6.539 4.074 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.693 -7.481 5.006 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.843 -8.513 2.819 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.177 -8.890 3.213 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.241 -6.972 1.143 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.857 -8.042 1.044 1.00 0.00 H new ATOM 153 N GLY A 14 5.534 -3.992 4.860 1.00 0.00 N ATOM 154 CA GLY A 14 5.851 -2.626 5.195 1.00 0.00 C ATOM 155 C GLY A 14 4.929 -1.649 4.510 1.00 0.00 C ATOM 156 O GLY A 14 4.923 -0.461 4.833 1.00 0.00 O ATOM 0 H GLY A 14 4.775 -4.402 5.405 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.784 -2.492 6.275 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.881 -2.413 4.911 1.00 0.00 H new ATOM 160 N CYS A 15 4.139 -2.144 3.571 1.00 0.00 N ATOM 161 CA CYS A 15 3.205 -1.289 2.861 1.00 0.00 C ATOM 162 C CYS A 15 1.878 -1.244 3.598 1.00 0.00 C ATOM 163 O CYS A 15 1.231 -2.269 3.810 1.00 0.00 O ATOM 164 CB CYS A 15 3.008 -1.765 1.420 1.00 0.00 C ATOM 165 SG CYS A 15 4.551 -1.807 0.451 1.00 0.00 S ATOM 0 H CYS A 15 4.126 -3.123 3.286 1.00 0.00 H new ATOM 0 HA CYS A 15 3.621 -0.282 2.823 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.569 -2.762 1.432 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.294 -1.108 0.923 1.00 0.00 H new ATOM 170 N THR A 16 1.489 -0.048 3.995 1.00 0.00 N ATOM 171 CA THR A 16 0.248 0.160 4.716 1.00 0.00 C ATOM 172 C THR A 16 -0.897 0.404 3.748 1.00 0.00 C ATOM 173 O THR A 16 -0.748 1.109 2.749 1.00 0.00 O ATOM 174 CB THR A 16 0.369 1.352 5.680 1.00 0.00 C ATOM 175 OG1 THR A 16 1.717 1.450 6.160 1.00 0.00 O ATOM 176 CG2 THR A 16 -0.581 1.192 6.857 1.00 0.00 C ATOM 0 H THR A 16 2.023 0.805 3.827 1.00 0.00 H new ATOM 0 HA THR A 16 0.042 -0.741 5.293 1.00 0.00 H new ATOM 0 HB THR A 16 0.104 2.261 5.141 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.792 2.211 6.773 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.479 2.046 7.526 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.607 1.138 6.492 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.340 0.277 7.398 1.00 0.00 H new ATOM 184 N CYS A 17 -2.030 -0.200 4.047 1.00 0.00 N ATOM 185 CA CYS A 17 -3.208 -0.075 3.217 1.00 0.00 C ATOM 186 C CYS A 17 -3.907 1.260 3.449 1.00 0.00 C ATOM 187 O CYS A 17 -4.203 1.634 4.585 1.00 0.00 O ATOM 188 CB CYS A 17 -4.154 -1.235 3.503 1.00 0.00 C ATOM 189 SG CYS A 17 -5.705 -1.181 2.549 1.00 0.00 S ATOM 0 H CYS A 17 -2.158 -0.789 4.870 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.905 -0.107 2.171 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.639 -2.171 3.287 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.394 -1.241 4.566 1.00 0.00 H new ATOM 194 N SER A 18 -4.159 1.970 2.364 1.00 0.00 N ATOM 195 CA SER A 18 -4.815 3.265 2.411 1.00 0.00 C ATOM 196 C SER A 18 -5.579 3.503 1.112 1.00 0.00 C ATOM 197 O SER A 18 -4.987 3.470 0.037 1.00 0.00 O ATOM 198 CB SER A 18 -3.768 4.361 2.625 1.00 0.00 C ATOM 199 OG SER A 18 -2.660 4.173 1.755 1.00 0.00 O ATOM 0 H SER A 18 -3.914 1.664 1.422 1.00 0.00 H new ATOM 0 HA SER A 18 -5.522 3.287 3.240 1.00 0.00 H new ATOM 0 HB2 SER A 18 -4.216 5.339 2.446 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.429 4.350 3.661 1.00 0.00 H new ATOM 0 HG SER A 18 -2.980 3.876 0.877 1.00 0.00 H new ATOM 205 N TRP A 19 -6.884 3.731 1.214 1.00 0.00 N ATOM 206 CA TRP A 19 -7.724 3.967 0.036 1.00 0.00 C ATOM 207 C TRP A 19 -7.587 2.808 -0.961 1.00 0.00 C ATOM 208 O TRP A 19 -7.422 3.012 -2.165 1.00 0.00 O ATOM 209 CB TRP A 19 -7.356 5.309 -0.616 1.00 0.00 C ATOM 210 CG TRP A 19 -8.350 5.788 -1.634 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.709 5.686 -1.564 1.00 0.00 C ATOM 212 CD2 TRP A 19 -8.059 6.449 -2.872 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.282 6.239 -2.684 1.00 0.00 N ATOM 214 CE2 TRP A 19 -9.290 6.714 -3.502 1.00 0.00 C ATOM 215 CE3 TRP A 19 -6.878 6.841 -3.509 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -9.372 7.353 -4.737 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -6.961 7.475 -4.735 1.00 0.00 C ATOM 218 CH2 TRP A 19 -8.201 7.726 -5.338 1.00 0.00 C ATOM 0 H TRP A 19 -7.388 3.758 2.101 1.00 0.00 H new ATOM 0 HA TRP A 19 -8.767 4.016 0.349 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -7.257 6.065 0.163 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -6.381 5.214 -1.093 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -10.255 5.236 -0.748 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -11.283 6.288 -2.875 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -5.918 6.652 -3.052 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -10.326 7.547 -5.204 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -6.055 7.782 -5.236 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -8.233 8.224 -6.296 1.00 0.00 H new ATOM 229 N ASP A 20 -7.656 1.591 -0.422 1.00 0.00 N ATOM 230 CA ASP A 20 -7.558 0.349 -1.199 1.00 0.00 C ATOM 231 C ASP A 20 -6.226 0.214 -1.935 1.00 0.00 C ATOM 232 O ASP A 20 -6.087 -0.609 -2.840 1.00 0.00 O ATOM 233 CB ASP A 20 -8.728 0.218 -2.179 1.00 0.00 C ATOM 234 CG ASP A 20 -10.022 -0.154 -1.479 1.00 0.00 C ATOM 235 OD1 ASP A 20 -9.990 -0.370 -0.246 1.00 0.00 O ATOM 236 OD2 ASP A 20 -11.067 -0.239 -2.160 1.00 0.00 O ATOM 0 H ASP A 20 -7.783 1.435 0.578 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.608 -0.468 -0.479 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.862 1.160 -2.710 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -8.491 -0.539 -2.927 1.00 0.00 H new ATOM 241 N LYS A 21 -5.232 0.986 -1.523 1.00 0.00 N ATOM 242 CA LYS A 21 -3.915 0.906 -2.134 1.00 0.00 C ATOM 243 C LYS A 21 -2.835 1.015 -1.071 1.00 0.00 C ATOM 244 O LYS A 21 -3.009 1.682 -0.056 1.00 0.00 O ATOM 245 CB LYS A 21 -3.741 1.957 -3.233 1.00 0.00 C ATOM 246 CG LYS A 21 -4.041 3.383 -2.803 1.00 0.00 C ATOM 247 CD LYS A 21 -4.423 4.258 -3.989 1.00 0.00 C ATOM 248 CE LYS A 21 -3.399 4.178 -5.112 1.00 0.00 C ATOM 249 NZ LYS A 21 -2.040 4.574 -4.656 1.00 0.00 N ATOM 0 H LYS A 21 -5.312 1.672 -0.772 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.818 -0.067 -2.615 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.716 1.911 -3.601 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.392 1.700 -4.069 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.853 3.381 -2.075 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.168 3.805 -2.305 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.399 3.951 -4.366 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.519 5.293 -3.660 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.368 3.161 -5.503 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.709 4.825 -5.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.395 4.604 -5.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.083 5.514 -4.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.691 3.881 -3.963 1.00 0.00 H new ATOM 263 N CYS A 22 -1.742 0.317 -1.281 1.00 0.00 N ATOM 264 CA CYS A 22 -0.666 0.299 -0.302 1.00 0.00 C ATOM 265 C CYS A 22 0.335 1.425 -0.518 1.00 0.00 C ATOM 266 O CYS A 22 0.792 1.676 -1.639 1.00 0.00 O ATOM 267 CB CYS A 22 0.022 -1.061 -0.323 1.00 0.00 C ATOM 268 SG CYS A 22 -1.155 -2.447 -0.335 1.00 0.00 S ATOM 0 H CYS A 22 -1.570 -0.245 -2.115 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.105 0.465 0.682 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.661 -1.126 -1.203 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.670 -1.149 0.549 1.00 0.00 H new ATOM 273 N THR A 23 0.661 2.103 0.574 1.00 0.00 N ATOM 274 CA THR A 23 1.596 3.213 0.560 1.00 0.00 C ATOM 275 C THR A 23 2.578 3.088 1.724 1.00 0.00 C ATOM 276 O THR A 23 2.332 2.346 2.677 1.00 0.00 O ATOM 277 CB THR A 23 0.859 4.569 0.674 1.00 0.00 C ATOM 278 OG1 THR A 23 0.107 4.618 1.893 1.00 0.00 O ATOM 279 CG2 THR A 23 -0.073 4.798 -0.509 1.00 0.00 C ATOM 0 H THR A 23 0.281 1.895 1.497 1.00 0.00 H new ATOM 0 HA THR A 23 2.132 3.180 -0.388 1.00 0.00 H new ATOM 0 HB THR A 23 1.612 5.357 0.674 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.839 4.448 1.701 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.574 5.759 -0.397 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.505 4.796 -1.433 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.817 4.003 -0.545 1.00 0.00 H new ATOM 287 N ARG A 24 3.677 3.822 1.650 1.00 0.00 N ATOM 288 CA ARG A 24 4.681 3.815 2.705 1.00 0.00 C ATOM 289 C ARG A 24 5.147 5.238 2.946 1.00 0.00 C ATOM 290 O ARG A 24 5.451 5.958 1.997 1.00 0.00 O ATOM 291 CB ARG A 24 5.876 2.922 2.348 1.00 0.00 C ATOM 292 CG ARG A 24 5.514 1.455 2.192 1.00 0.00 C ATOM 293 CD ARG A 24 6.745 0.579 2.011 1.00 0.00 C ATOM 294 NE ARG A 24 7.496 0.414 3.256 1.00 0.00 N ATOM 295 CZ ARG A 24 8.556 -0.384 3.385 1.00 0.00 C ATOM 296 NH1 ARG A 24 8.975 -1.106 2.350 1.00 0.00 N ATOM 297 NH2 ARG A 24 9.188 -0.474 4.552 1.00 0.00 N ATOM 0 H ARG A 24 3.898 4.435 0.865 1.00 0.00 H new ATOM 0 HA ARG A 24 4.231 3.406 3.610 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.321 3.279 1.419 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.636 3.020 3.123 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.959 1.123 3.070 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.854 1.334 1.333 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.441 -0.400 1.640 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.393 1.019 1.254 1.00 0.00 H new ATOM 0 HE ARG A 24 7.190 0.941 4.074 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.485 -1.049 1.457 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.786 -1.716 2.449 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.862 0.069 5.352 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.999 -1.086 4.647 1.00 0.00 H new ATOM 311 N ASN A 25 5.166 5.642 4.214 1.00 0.00 N ATOM 312 CA ASN A 25 5.567 6.998 4.604 1.00 0.00 C ATOM 313 C ASN A 25 4.680 8.031 3.914 1.00 0.00 C ATOM 314 O ASN A 25 5.121 9.131 3.589 1.00 0.00 O ATOM 315 CB ASN A 25 7.038 7.267 4.263 1.00 0.00 C ATOM 316 CG ASN A 25 7.984 6.260 4.886 1.00 0.00 C ATOM 317 OD1 ASN A 25 7.963 6.030 6.093 1.00 0.00 O ATOM 318 ND2 ASN A 25 8.827 5.654 4.064 1.00 0.00 N ATOM 0 H ASN A 25 4.906 5.045 4.999 1.00 0.00 H new ATOM 0 HA ASN A 25 5.447 7.081 5.684 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.163 7.253 3.180 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.307 8.268 4.602 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.490 4.969 4.427 1.00 0.00 H new ATOM 0 HD22 ASN A 25 8.813 5.872 3.068 1.00 0.00 H new ATOM 325 N GLY A 26 3.426 7.654 3.693 1.00 0.00 N ATOM 326 CA GLY A 26 2.478 8.535 3.039 1.00 0.00 C ATOM 327 C GLY A 26 2.770 8.718 1.560 1.00 0.00 C ATOM 328 O GLY A 26 2.391 9.727 0.968 1.00 0.00 O ATOM 0 H GLY A 26 3.047 6.745 3.958 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.472 8.133 3.159 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.493 9.508 3.531 1.00 0.00 H new ATOM 332 N LEU A 27 3.439 7.742 0.957 1.00 0.00 N ATOM 333 CA LEU A 27 3.772 7.816 -0.457 1.00 0.00 C ATOM 334 C LEU A 27 3.519 6.469 -1.135 1.00 0.00 C ATOM 335 O LEU A 27 3.941 5.421 -0.637 1.00 0.00 O ATOM 336 CB LEU A 27 5.237 8.231 -0.631 1.00 0.00 C ATOM 337 CG LEU A 27 5.650 8.615 -2.055 1.00 0.00 C ATOM 338 CD1 LEU A 27 4.936 9.884 -2.497 1.00 0.00 C ATOM 339 CD2 LEU A 27 7.158 8.796 -2.142 1.00 0.00 C ATOM 0 H LEU A 27 3.760 6.894 1.425 1.00 0.00 H new ATOM 0 HA LEU A 27 3.135 8.565 -0.928 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.437 9.077 0.027 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.871 7.410 -0.297 1.00 0.00 H new ATOM 0 HG LEU A 27 5.359 7.806 -2.725 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.243 10.140 -3.511 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.858 9.722 -2.474 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.194 10.701 -1.823 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.434 9.069 -3.161 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.470 9.585 -1.458 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.653 7.864 -1.869 1.00 0.00 H new ATOM 351 N PRO A 28 2.808 6.473 -2.276 1.00 0.00 N ATOM 352 CA PRO A 28 2.484 5.259 -3.027 1.00 0.00 C ATOM 353 C PRO A 28 3.686 4.702 -3.780 1.00 0.00 C ATOM 354 O PRO A 28 3.743 4.756 -5.006 1.00 0.00 O ATOM 355 CB PRO A 28 1.392 5.707 -4.012 1.00 0.00 C ATOM 356 CG PRO A 28 1.045 7.111 -3.629 1.00 0.00 C ATOM 357 CD PRO A 28 2.248 7.662 -2.923 1.00 0.00 C ATOM 0 HA PRO A 28 2.165 4.454 -2.365 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.750 5.660 -5.040 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.519 5.058 -3.949 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.804 7.706 -4.510 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.169 7.132 -2.980 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.954 8.116 -3.618 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.977 8.429 -2.198 1.00 0.00 H new ATOM 365 N VAL A 29 4.642 4.179 -3.033 1.00 0.00 N ATOM 366 CA VAL A 29 5.857 3.617 -3.614 1.00 0.00 C ATOM 367 C VAL A 29 5.655 2.148 -3.972 1.00 0.00 C ATOM 368 O VAL A 29 6.220 1.649 -4.941 1.00 0.00 O ATOM 369 CB VAL A 29 7.052 3.737 -2.641 1.00 0.00 C ATOM 370 CG1 VAL A 29 8.346 3.289 -3.305 1.00 0.00 C ATOM 371 CG2 VAL A 29 7.182 5.161 -2.123 1.00 0.00 C ATOM 0 H VAL A 29 4.603 4.130 -2.015 1.00 0.00 H new ATOM 0 HA VAL A 29 6.076 4.187 -4.517 1.00 0.00 H new ATOM 0 HB VAL A 29 6.862 3.078 -1.794 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.170 3.384 -2.598 1.00 0.00 H new ATOM 0 HG12 VAL A 29 8.254 2.249 -3.617 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.543 3.913 -4.177 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.029 5.224 -1.440 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.341 5.840 -2.961 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.270 5.441 -1.596 1.00 0.00 H new