USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, 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 20 THR OG1 : rot 109:sc= 1.32 USER MOD Set 1.2: A 29 ASN : amide:sc= 1.2 K(o=2.5,f=-3.3!) USER MOD Set 2.1: A 15 ASN : amide:sc= -3.3! C(o=-3.1!,f=-3.8!) USER MOD Set 2.2: A 16 THR OG1 : rot 17:sc= 0.234 USER MOD Single : A 1 GLY N :NH3+ 170:sc= 0 (180deg=-0.0663) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0441 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -170:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc=-0.00357 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.903 -3.992 -9.564 1.00 0.00 N ATOM 2 CA GLY A 1 10.673 -4.184 -8.144 1.00 0.00 C ATOM 3 C GLY A 1 10.721 -2.878 -7.379 1.00 0.00 C ATOM 4 O GLY A 1 11.288 -2.807 -6.291 1.00 0.00 O ATOM 0 H1 GLY A 1 11.030 -4.916 -10.023 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.086 -3.506 -9.985 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.758 -3.416 -9.702 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.702 -4.656 -7.995 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.424 -4.866 -7.744 1.00 0.00 H new ATOM 8 N LEU A 2 10.125 -1.846 -7.958 1.00 0.00 N ATOM 9 CA LEU A 2 10.092 -0.532 -7.334 1.00 0.00 C ATOM 10 C LEU A 2 9.097 -0.518 -6.176 1.00 0.00 C ATOM 11 O LEU A 2 7.918 -0.820 -6.365 1.00 0.00 O ATOM 12 CB LEU A 2 9.710 0.534 -8.368 1.00 0.00 C ATOM 13 CG LEU A 2 9.706 1.976 -7.856 1.00 0.00 C ATOM 14 CD1 LEU A 2 11.117 2.431 -7.518 1.00 0.00 C ATOM 15 CD2 LEU A 2 9.080 2.903 -8.886 1.00 0.00 C ATOM 0 H LEU A 2 9.656 -1.894 -8.863 1.00 0.00 H new ATOM 0 HA LEU A 2 11.085 -0.307 -6.944 1.00 0.00 H new ATOM 0 HB2 LEU A 2 10.403 0.467 -9.207 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.718 0.301 -8.755 1.00 0.00 H new ATOM 0 HG LEU A 2 9.108 2.015 -6.946 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.091 3.459 -7.156 1.00 0.00 H new ATOM 0 HD12 LEU A 2 11.532 1.784 -6.745 1.00 0.00 H new ATOM 0 HD13 LEU A 2 11.740 2.376 -8.410 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.085 3.925 -8.506 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.653 2.857 -9.812 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.053 2.592 -9.079 1.00 0.00 H new ATOM 27 N PRO A 3 9.559 -0.169 -4.963 1.00 0.00 N ATOM 28 CA PRO A 3 8.707 -0.116 -3.766 1.00 0.00 C ATOM 29 C PRO A 3 7.765 1.090 -3.763 1.00 0.00 C ATOM 30 O PRO A 3 7.684 1.831 -2.781 1.00 0.00 O ATOM 31 CB PRO A 3 9.717 -0.015 -2.622 1.00 0.00 C ATOM 32 CG PRO A 3 10.903 0.653 -3.226 1.00 0.00 C ATOM 33 CD PRO A 3 10.956 0.196 -4.659 1.00 0.00 C ATOM 0 HA PRO A 3 8.047 -0.981 -3.698 1.00 0.00 H new ATOM 0 HB2 PRO A 3 9.317 0.564 -1.790 1.00 0.00 H new ATOM 0 HB3 PRO A 3 9.973 -1.000 -2.231 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.812 1.738 -3.166 1.00 0.00 H new ATOM 0 HG3 PRO A 3 11.816 0.380 -2.696 1.00 0.00 H new ATOM 0 HD2 PRO A 3 11.316 0.986 -5.318 1.00 0.00 H new ATOM 0 HD3 PRO A 3 11.628 -0.653 -4.784 1.00 0.00 H new ATOM 41 N VAL A 4 7.056 1.276 -4.868 1.00 0.00 N ATOM 42 CA VAL A 4 6.115 2.376 -5.008 1.00 0.00 C ATOM 43 C VAL A 4 4.813 2.040 -4.295 1.00 0.00 C ATOM 44 O VAL A 4 4.168 2.903 -3.697 1.00 0.00 O ATOM 45 CB VAL A 4 5.847 2.699 -6.497 1.00 0.00 C ATOM 46 CG1 VAL A 4 5.139 1.551 -7.209 1.00 0.00 C ATOM 47 CG2 VAL A 4 5.061 3.994 -6.641 1.00 0.00 C ATOM 0 H VAL A 4 7.117 0.672 -5.688 1.00 0.00 H new ATOM 0 HA VAL A 4 6.555 3.262 -4.550 1.00 0.00 H new ATOM 0 HB VAL A 4 6.816 2.832 -6.978 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.970 1.819 -8.252 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.758 0.655 -7.160 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.182 1.357 -6.724 1.00 0.00 H new ATOM 0 HG21 VAL A 4 4.886 4.198 -7.697 1.00 0.00 H new ATOM 0 HG22 VAL A 4 4.105 3.898 -6.127 1.00 0.00 H new ATOM 0 HG23 VAL A 4 5.628 4.815 -6.202 1.00 0.00 H new ATOM 57 N CYS A 5 4.466 0.765 -4.362 1.00 0.00 N ATOM 58 CA CYS A 5 3.268 0.231 -3.735 1.00 0.00 C ATOM 59 C CYS A 5 2.010 0.905 -4.290 1.00 0.00 C ATOM 60 O CYS A 5 1.861 1.049 -5.505 1.00 0.00 O ATOM 61 CB CYS A 5 3.364 0.409 -2.224 1.00 0.00 C ATOM 62 SG CYS A 5 4.859 -0.321 -1.491 1.00 0.00 S ATOM 0 H CYS A 5 5.015 0.064 -4.859 1.00 0.00 H new ATOM 0 HA CYS A 5 3.193 -0.832 -3.962 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.339 1.474 -1.991 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.486 -0.040 -1.758 1.00 0.00 H new ATOM 67 N GLY A 6 1.109 1.305 -3.400 1.00 0.00 N ATOM 68 CA GLY A 6 -0.118 1.941 -3.821 1.00 0.00 C ATOM 69 C GLY A 6 -1.192 0.928 -4.140 1.00 0.00 C ATOM 70 O GLY A 6 -2.165 1.234 -4.833 1.00 0.00 O ATOM 0 H GLY A 6 1.210 1.198 -2.391 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.470 2.609 -3.035 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.074 2.556 -4.700 1.00 0.00 H new ATOM 74 N GLU A 7 -1.028 -0.281 -3.617 1.00 0.00 N ATOM 75 CA GLU A 7 -2.000 -1.338 -3.835 1.00 0.00 C ATOM 76 C GLU A 7 -3.207 -1.085 -2.955 1.00 0.00 C ATOM 77 O GLU A 7 -3.062 -0.680 -1.800 1.00 0.00 O ATOM 78 CB GLU A 7 -1.418 -2.718 -3.507 1.00 0.00 C ATOM 79 CG GLU A 7 0.082 -2.847 -3.720 1.00 0.00 C ATOM 80 CD GLU A 7 0.868 -2.582 -2.450 1.00 0.00 C ATOM 81 OE1 GLU A 7 0.889 -1.419 -1.996 1.00 0.00 O ATOM 82 OE2 GLU A 7 1.445 -3.545 -1.895 1.00 0.00 O ATOM 0 H GLU A 7 -0.231 -0.551 -3.040 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.281 -1.332 -4.888 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.644 -2.954 -2.467 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.923 -3.464 -4.120 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.310 -3.849 -4.084 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.399 -2.147 -4.493 1.00 0.00 H new ATOM 89 N THR A 8 -4.396 -1.316 -3.478 1.00 0.00 N ATOM 90 CA THR A 8 -5.587 -1.107 -2.697 1.00 0.00 C ATOM 91 C THR A 8 -5.700 -2.161 -1.605 1.00 0.00 C ATOM 92 O THR A 8 -5.732 -3.363 -1.871 1.00 0.00 O ATOM 93 CB THR A 8 -6.843 -1.121 -3.572 1.00 0.00 C ATOM 94 OG1 THR A 8 -6.725 -2.128 -4.587 1.00 0.00 O ATOM 95 CG2 THR A 8 -7.074 0.238 -4.216 1.00 0.00 C ATOM 0 H THR A 8 -4.556 -1.645 -4.430 1.00 0.00 H new ATOM 0 HA THR A 8 -5.509 -0.122 -2.236 1.00 0.00 H new ATOM 0 HB THR A 8 -7.698 -1.349 -2.935 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.534 -2.131 -5.141 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.972 0.201 -4.832 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.198 0.992 -3.439 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.217 0.496 -4.839 1.00 0.00 H new ATOM 103 N CYS A 9 -5.760 -1.696 -0.376 1.00 0.00 N ATOM 104 CA CYS A 9 -5.864 -2.574 0.780 1.00 0.00 C ATOM 105 C CYS A 9 -7.324 -2.875 1.071 1.00 0.00 C ATOM 106 O CYS A 9 -7.755 -2.894 2.222 1.00 0.00 O ATOM 107 CB CYS A 9 -5.217 -1.914 1.991 1.00 0.00 C ATOM 108 SG CYS A 9 -4.965 -3.019 3.418 1.00 0.00 S ATOM 0 H CYS A 9 -5.738 -0.703 -0.145 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.346 -3.509 0.566 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.252 -1.504 1.692 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.837 -1.074 2.304 1.00 0.00 H new ATOM 113 N VAL A 10 -8.086 -3.099 0.018 1.00 0.00 N ATOM 114 CA VAL A 10 -9.493 -3.384 0.144 1.00 0.00 C ATOM 115 C VAL A 10 -9.730 -4.671 0.923 1.00 0.00 C ATOM 116 O VAL A 10 -10.700 -4.788 1.668 1.00 0.00 O ATOM 117 CB VAL A 10 -10.164 -3.465 -1.239 1.00 0.00 C ATOM 118 CG1 VAL A 10 -10.241 -2.084 -1.874 1.00 0.00 C ATOM 119 CG2 VAL A 10 -9.420 -4.429 -2.155 1.00 0.00 C ATOM 0 H VAL A 10 -7.744 -3.088 -0.943 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.945 -2.563 0.701 1.00 0.00 H new ATOM 0 HB VAL A 10 -11.176 -3.844 -1.100 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -10.718 -2.159 -2.851 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -10.825 -1.422 -1.235 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.235 -1.681 -1.991 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -9.916 -4.466 -3.125 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -8.393 -4.087 -2.286 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -9.417 -5.424 -1.711 1.00 0.00 H new ATOM 129 N GLY A 11 -8.826 -5.624 0.758 1.00 0.00 N ATOM 130 CA GLY A 11 -8.940 -6.887 1.460 1.00 0.00 C ATOM 131 C GLY A 11 -8.028 -6.954 2.669 1.00 0.00 C ATOM 132 O GLY A 11 -7.688 -8.043 3.130 1.00 0.00 O ATOM 0 H GLY A 11 -8.012 -5.546 0.148 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -9.973 -7.033 1.777 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.698 -7.703 0.779 1.00 0.00 H new ATOM 136 N GLY A 12 -7.641 -5.787 3.180 1.00 0.00 N ATOM 137 CA GLY A 12 -6.771 -5.724 4.346 1.00 0.00 C ATOM 138 C GLY A 12 -5.447 -6.434 4.132 1.00 0.00 C ATOM 139 O GLY A 12 -4.998 -7.193 4.990 1.00 0.00 O ATOM 0 H GLY A 12 -7.916 -4.879 2.806 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.582 -4.680 4.596 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.283 -6.169 5.200 1.00 0.00 H new ATOM 143 N THR A 13 -4.820 -6.195 2.988 1.00 0.00 N ATOM 144 CA THR A 13 -3.553 -6.828 2.682 1.00 0.00 C ATOM 145 C THR A 13 -2.710 -5.965 1.746 1.00 0.00 C ATOM 146 O THR A 13 -3.237 -5.144 0.992 1.00 0.00 O ATOM 147 CB THR A 13 -3.767 -8.225 2.062 1.00 0.00 C ATOM 148 OG1 THR A 13 -2.516 -8.913 1.929 1.00 0.00 O ATOM 149 CG2 THR A 13 -4.451 -8.133 0.705 1.00 0.00 C ATOM 0 H THR A 13 -5.170 -5.569 2.262 1.00 0.00 H new ATOM 0 HA THR A 13 -3.014 -6.941 3.622 1.00 0.00 H new ATOM 0 HB THR A 13 -4.416 -8.786 2.735 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.669 -9.798 1.536 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.586 -9.135 0.297 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.423 -7.654 0.819 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.834 -7.545 0.026 1.00 0.00 H new ATOM 157 N CYS A 14 -1.405 -6.178 1.803 1.00 0.00 N ATOM 158 CA CYS A 14 -0.444 -5.460 0.975 1.00 0.00 C ATOM 159 C CYS A 14 0.531 -6.466 0.382 1.00 0.00 C ATOM 160 O CYS A 14 0.834 -7.478 1.018 1.00 0.00 O ATOM 161 CB CYS A 14 0.315 -4.421 1.805 1.00 0.00 C ATOM 162 SG CYS A 14 -0.757 -3.263 2.720 1.00 0.00 S ATOM 0 H CYS A 14 -0.977 -6.860 2.430 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.972 -4.935 0.179 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.959 -4.940 2.515 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.966 -3.850 1.143 1.00 0.00 H new ATOM 167 N ASN A 15 1.009 -6.219 -0.829 1.00 0.00 N ATOM 168 CA ASN A 15 1.930 -7.155 -1.461 1.00 0.00 C ATOM 169 C ASN A 15 3.374 -6.671 -1.404 1.00 0.00 C ATOM 170 O ASN A 15 4.290 -7.485 -1.276 1.00 0.00 O ATOM 171 CB ASN A 15 1.513 -7.470 -2.910 1.00 0.00 C ATOM 172 CG ASN A 15 1.434 -6.250 -3.810 1.00 0.00 C ATOM 173 OD1 ASN A 15 2.433 -5.591 -4.086 1.00 0.00 O ATOM 174 ND2 ASN A 15 0.236 -5.951 -4.289 1.00 0.00 N ATOM 0 H ASN A 15 0.781 -5.395 -1.386 1.00 0.00 H new ATOM 0 HA ASN A 15 1.875 -8.080 -0.886 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.224 -8.177 -3.336 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.541 -7.963 -2.898 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.120 -5.150 -4.910 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -0.571 -6.522 -4.037 1.00 0.00 H new ATOM 181 N THR A 16 3.592 -5.365 -1.506 1.00 0.00 N ATOM 182 CA THR A 16 4.946 -4.834 -1.469 1.00 0.00 C ATOM 183 C THR A 16 5.465 -4.718 -0.030 1.00 0.00 C ATOM 184 O THR A 16 4.973 -3.908 0.776 1.00 0.00 O ATOM 185 CB THR A 16 5.037 -3.471 -2.176 1.00 0.00 C ATOM 186 OG1 THR A 16 4.381 -3.543 -3.452 1.00 0.00 O ATOM 187 CG2 THR A 16 6.492 -3.069 -2.379 1.00 0.00 C ATOM 0 H THR A 16 2.859 -4.664 -1.613 1.00 0.00 H new ATOM 0 HA THR A 16 5.578 -5.541 -2.006 1.00 0.00 H new ATOM 0 HB THR A 16 4.548 -2.723 -1.551 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.801 -4.333 -3.478 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.536 -2.102 -2.881 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.988 -2.999 -1.411 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.995 -3.818 -2.991 1.00 0.00 H new ATOM 195 N PRO A 17 6.480 -5.533 0.314 1.00 0.00 N ATOM 196 CA PRO A 17 7.072 -5.534 1.647 1.00 0.00 C ATOM 197 C PRO A 17 7.644 -4.178 2.010 1.00 0.00 C ATOM 198 O PRO A 17 8.394 -3.576 1.244 1.00 0.00 O ATOM 199 CB PRO A 17 8.185 -6.587 1.563 1.00 0.00 C ATOM 200 CG PRO A 17 7.833 -7.426 0.383 1.00 0.00 C ATOM 201 CD PRO A 17 7.125 -6.511 -0.575 1.00 0.00 C ATOM 0 HA PRO A 17 6.335 -5.755 2.419 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.162 -6.120 1.438 1.00 0.00 H new ATOM 0 HB3 PRO A 17 8.232 -7.185 2.473 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.726 -7.854 -0.073 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.193 -8.259 0.673 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.821 -6.032 -1.264 1.00 0.00 H new ATOM 0 HD3 PRO A 17 6.395 -7.048 -1.181 1.00 0.00 H new ATOM 209 N GLY A 18 7.257 -3.696 3.174 1.00 0.00 N ATOM 210 CA GLY A 18 7.709 -2.405 3.618 1.00 0.00 C ATOM 211 C GLY A 18 6.572 -1.415 3.636 1.00 0.00 C ATOM 212 O GLY A 18 6.621 -0.421 4.355 1.00 0.00 O ATOM 0 H GLY A 18 6.635 -4.180 3.821 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.139 -2.489 4.616 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.499 -2.045 2.959 1.00 0.00 H new ATOM 216 N CYS A 19 5.540 -1.684 2.844 1.00 0.00 N ATOM 217 CA CYS A 19 4.395 -0.788 2.802 1.00 0.00 C ATOM 218 C CYS A 19 3.289 -1.250 3.743 1.00 0.00 C ATOM 219 O CYS A 19 2.853 -2.402 3.702 1.00 0.00 O ATOM 220 CB CYS A 19 3.883 -0.634 1.372 1.00 0.00 C ATOM 221 SG CYS A 19 4.919 0.478 0.366 1.00 0.00 S ATOM 0 H CYS A 19 5.474 -2.499 2.234 1.00 0.00 H new ATOM 0 HA CYS A 19 4.723 0.192 3.150 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.844 -1.615 0.898 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.863 -0.250 1.396 1.00 0.00 H new ATOM 226 N THR A 20 2.855 -0.337 4.599 1.00 0.00 N ATOM 227 CA THR A 20 1.814 -0.608 5.573 1.00 0.00 C ATOM 228 C THR A 20 0.435 -0.285 5.010 1.00 0.00 C ATOM 229 O THR A 20 0.278 0.633 4.203 1.00 0.00 O ATOM 230 CB THR A 20 2.056 0.205 6.854 1.00 0.00 C ATOM 231 OG1 THR A 20 2.971 1.274 6.578 1.00 0.00 O ATOM 232 CG2 THR A 20 2.616 -0.679 7.960 1.00 0.00 C ATOM 0 H THR A 20 3.218 0.616 4.636 1.00 0.00 H new ATOM 0 HA THR A 20 1.848 -1.671 5.810 1.00 0.00 H new ATOM 0 HB THR A 20 1.103 0.614 7.191 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.492 2.129 6.601 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.779 -0.081 8.857 1.00 0.00 H new ATOM 0 HG22 THR A 20 1.908 -1.478 8.181 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.562 -1.112 7.636 1.00 0.00 H new ATOM 240 N CYS A 21 -0.564 -1.042 5.431 1.00 0.00 N ATOM 241 CA CYS A 21 -1.922 -0.826 4.961 1.00 0.00 C ATOM 242 C CYS A 21 -2.509 0.455 5.543 1.00 0.00 C ATOM 243 O CYS A 21 -2.583 0.627 6.758 1.00 0.00 O ATOM 244 CB CYS A 21 -2.813 -2.016 5.323 1.00 0.00 C ATOM 245 SG CYS A 21 -4.585 -1.760 4.963 1.00 0.00 S ATOM 0 H CYS A 21 -0.461 -1.809 6.095 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.884 -0.727 3.876 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.466 -2.894 4.779 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.697 -2.233 6.385 1.00 0.00 H new ATOM 250 N SER A 22 -2.947 1.332 4.660 1.00 0.00 N ATOM 251 CA SER A 22 -3.565 2.585 5.041 1.00 0.00 C ATOM 252 C SER A 22 -4.883 2.679 4.293 1.00 0.00 C ATOM 253 O SER A 22 -5.038 3.488 3.379 1.00 0.00 O ATOM 254 CB SER A 22 -2.650 3.766 4.708 1.00 0.00 C ATOM 255 OG SER A 22 -1.387 3.616 5.337 1.00 0.00 O ATOM 0 H SER A 22 -2.883 1.193 3.652 1.00 0.00 H new ATOM 0 HA SER A 22 -3.738 2.620 6.117 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.518 3.837 3.628 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.116 4.696 5.034 1.00 0.00 H new ATOM 0 HG SER A 22 -0.875 4.446 5.245 1.00 0.00 H new ATOM 261 N TRP A 23 -5.784 1.768 4.668 1.00 0.00 N ATOM 262 CA TRP A 23 -7.108 1.612 4.056 1.00 0.00 C ATOM 263 C TRP A 23 -7.649 2.912 3.460 1.00 0.00 C ATOM 264 O TRP A 23 -7.668 3.956 4.114 1.00 0.00 O ATOM 265 CB TRP A 23 -8.096 1.077 5.093 1.00 0.00 C ATOM 266 CG TRP A 23 -9.249 0.333 4.489 1.00 0.00 C ATOM 267 CD1 TRP A 23 -9.245 -0.959 4.050 1.00 0.00 C ATOM 268 CD2 TRP A 23 -10.564 0.839 4.235 1.00 0.00 C ATOM 269 NE1 TRP A 23 -10.480 -1.292 3.550 1.00 0.00 N ATOM 270 CE2 TRP A 23 -11.308 -0.205 3.652 1.00 0.00 C ATOM 271 CE3 TRP A 23 -11.187 2.071 4.448 1.00 0.00 C ATOM 272 CZ2 TRP A 23 -12.641 -0.051 3.280 1.00 0.00 C ATOM 273 CZ3 TRP A 23 -12.510 2.223 4.080 1.00 0.00 C ATOM 274 CH2 TRP A 23 -13.225 1.165 3.503 1.00 0.00 C ATOM 0 H TRP A 23 -5.611 1.103 5.422 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.994 0.905 3.234 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.567 0.417 5.781 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.479 1.910 5.682 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.394 -1.623 4.090 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.739 -2.201 3.165 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.643 2.891 4.893 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.194 -0.863 2.831 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.001 3.172 4.239 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.259 1.313 3.229 1.00 0.00 H new ATOM 285 N PRO A 24 -8.089 2.858 2.194 1.00 0.00 N ATOM 286 CA PRO A 24 -8.083 1.639 1.395 1.00 0.00 C ATOM 287 C PRO A 24 -6.852 1.481 0.491 1.00 0.00 C ATOM 288 O PRO A 24 -6.952 0.889 -0.583 1.00 0.00 O ATOM 289 CB PRO A 24 -9.337 1.833 0.545 1.00 0.00 C ATOM 290 CG PRO A 24 -9.431 3.315 0.326 1.00 0.00 C ATOM 291 CD PRO A 24 -8.648 3.984 1.436 1.00 0.00 C ATOM 0 HA PRO A 24 -8.059 0.744 2.016 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.259 1.298 -0.402 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.222 1.452 1.054 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.025 3.586 -0.648 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.471 3.640 0.339 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.864 4.629 1.040 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.289 4.607 2.059 1.00 0.00 H new ATOM 299 N VAL A 25 -5.695 1.998 0.907 1.00 0.00 N ATOM 300 CA VAL A 25 -4.481 1.888 0.083 1.00 0.00 C ATOM 301 C VAL A 25 -3.221 1.631 0.913 1.00 0.00 C ATOM 302 O VAL A 25 -3.012 2.233 1.959 1.00 0.00 O ATOM 303 CB VAL A 25 -4.252 3.154 -0.781 1.00 0.00 C ATOM 304 CG1 VAL A 25 -5.250 3.223 -1.928 1.00 0.00 C ATOM 305 CG2 VAL A 25 -4.333 4.415 0.070 1.00 0.00 C ATOM 0 H VAL A 25 -5.569 2.489 1.792 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.654 1.028 -0.564 1.00 0.00 H new ATOM 0 HB VAL A 25 -3.250 3.088 -1.205 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.066 4.121 -2.517 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.137 2.344 -2.562 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.263 3.254 -1.527 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.169 5.290 -0.559 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.318 4.480 0.532 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.570 4.379 0.847 1.00 0.00 H new ATOM 315 N CYS A 26 -2.379 0.735 0.428 1.00 0.00 N ATOM 316 CA CYS A 26 -1.128 0.407 1.100 1.00 0.00 C ATOM 317 C CYS A 26 -0.048 1.430 0.754 1.00 0.00 C ATOM 318 O CYS A 26 0.122 1.791 -0.412 1.00 0.00 O ATOM 319 CB CYS A 26 -0.666 -0.995 0.715 1.00 0.00 C ATOM 320 SG CYS A 26 -1.797 -2.312 1.261 1.00 0.00 S ATOM 0 H CYS A 26 -2.539 0.216 -0.436 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.302 0.435 2.176 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.557 -1.048 -0.368 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.320 -1.174 1.144 1.00 0.00 H new ATOM 325 N THR A 27 0.682 1.890 1.758 1.00 0.00 N ATOM 326 CA THR A 27 1.743 2.857 1.542 1.00 0.00 C ATOM 327 C THR A 27 2.828 2.716 2.598 1.00 0.00 C ATOM 328 O THR A 27 2.572 2.294 3.725 1.00 0.00 O ATOM 329 CB THR A 27 1.211 4.308 1.525 1.00 0.00 C ATOM 330 OG1 THR A 27 2.288 5.238 1.341 1.00 0.00 O ATOM 331 CG2 THR A 27 0.461 4.641 2.806 1.00 0.00 C ATOM 0 H THR A 27 0.558 1.608 2.730 1.00 0.00 H new ATOM 0 HA THR A 27 2.169 2.645 0.561 1.00 0.00 H new ATOM 0 HB THR A 27 0.517 4.391 0.689 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.933 6.151 1.331 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.101 5.669 2.760 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.386 3.964 2.918 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.130 4.529 3.659 1.00 0.00 H new ATOM 339 N ARG A 28 4.042 3.065 2.220 1.00 0.00 N ATOM 340 CA ARG A 28 5.185 2.984 3.121 1.00 0.00 C ATOM 341 C ARG A 28 5.278 4.236 3.993 1.00 0.00 C ATOM 342 O ARG A 28 6.297 4.931 4.008 1.00 0.00 O ATOM 343 CB ARG A 28 6.477 2.769 2.325 1.00 0.00 C ATOM 344 CG ARG A 28 6.695 3.780 1.209 1.00 0.00 C ATOM 345 CD ARG A 28 7.984 3.496 0.449 1.00 0.00 C ATOM 346 NE ARG A 28 9.147 3.410 1.340 1.00 0.00 N ATOM 347 CZ ARG A 28 9.642 4.437 2.041 1.00 0.00 C ATOM 348 NH1 ARG A 28 9.120 5.653 1.915 1.00 0.00 N ATOM 349 NH2 ARG A 28 10.670 4.243 2.860 1.00 0.00 N ATOM 0 H ARG A 28 4.268 3.411 1.287 1.00 0.00 H new ATOM 0 HA ARG A 28 5.046 2.128 3.782 1.00 0.00 H new ATOM 0 HB2 ARG A 28 7.324 2.811 3.010 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.464 1.767 1.896 1.00 0.00 H new ATOM 0 HG2 ARG A 28 5.851 3.752 0.520 1.00 0.00 H new ATOM 0 HG3 ARG A 28 6.732 4.785 1.628 1.00 0.00 H new ATOM 0 HD2 ARG A 28 7.880 2.561 -0.101 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.150 4.282 -0.287 1.00 0.00 H new ATOM 0 HE ARG A 28 9.610 2.506 1.431 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.337 5.808 1.281 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.503 6.431 2.453 1.00 0.00 H new ATOM 0 HH21 ARG A 28 11.080 3.313 2.953 1.00 0.00 H new ATOM 0 HH22 ARG A 28 11.050 5.024 3.396 1.00 0.00 H new ATOM 363 N ASN A 29 4.199 4.516 4.712 1.00 0.00 N ATOM 364 CA ASN A 29 4.138 5.679 5.591 1.00 0.00 C ATOM 365 C ASN A 29 4.976 5.457 6.848 1.00 0.00 C ATOM 366 O ASN A 29 5.161 4.327 7.294 1.00 0.00 O ATOM 367 CB ASN A 29 2.685 5.991 5.975 1.00 0.00 C ATOM 368 CG ASN A 29 2.028 4.885 6.787 1.00 0.00 C ATOM 369 OD1 ASN A 29 1.897 3.753 6.327 1.00 0.00 O ATOM 370 ND2 ASN A 29 1.605 5.209 7.999 1.00 0.00 N ATOM 0 H ASN A 29 3.350 3.951 4.704 1.00 0.00 H new ATOM 0 HA ASN A 29 4.548 6.531 5.048 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.659 6.918 6.548 1.00 0.00 H new ATOM 0 HB3 ASN A 29 2.105 6.160 5.068 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.152 4.508 8.586 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.732 6.160 8.346 1.00 0.00 H new TER 377 ASN A 29