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 11 ASN : amide:sc= 1.38 K(o=1.2,f=-4.4) USER MOD Set 1.2: A 12 THR OG1 : rot -26:sc= -0.21 USER MOD Single : A 1 CYS N :NH3+ 160:sc= 0.617 (180deg=0.204) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -150:sc= -0.608 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.0164 USER MOD Single : A 21 LYS NZ :NH3+ -162:sc= -0.108 (180deg=-0.501) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.143 X(o=-0.14,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.793 1.492 -3.144 1.00 0.00 N ATOM 2 CA CYS A 1 4.505 0.091 -3.420 1.00 0.00 C ATOM 3 C CYS A 1 3.680 -0.051 -4.693 1.00 0.00 C ATOM 4 O CYS A 1 3.931 -0.931 -5.508 1.00 0.00 O ATOM 5 CB CYS A 1 3.763 -0.530 -2.238 1.00 0.00 C ATOM 6 SG CYS A 1 4.489 -0.102 -0.620 1.00 0.00 S ATOM 0 H3 CYS A 1 5.044 1.604 -2.141 1.00 0.00 H new ATOM 0 HA CYS A 1 5.449 -0.435 -3.565 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.723 -0.203 -2.259 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.759 -1.614 -2.350 1.00 0.00 H new ATOM 11 N GLY A 2 2.691 0.823 -4.854 1.00 0.00 N ATOM 12 CA GLY A 2 1.842 0.778 -6.034 1.00 0.00 C ATOM 13 C GLY A 2 0.710 -0.227 -5.906 1.00 0.00 C ATOM 14 O GLY A 2 -0.378 -0.010 -6.442 1.00 0.00 O ATOM 0 H GLY A 2 2.461 1.562 -4.189 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.424 1.769 -6.213 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.449 0.526 -6.904 1.00 0.00 H new ATOM 18 N GLU A 3 0.982 -1.327 -5.208 1.00 0.00 N ATOM 19 CA GLU A 3 0.009 -2.397 -5.005 1.00 0.00 C ATOM 20 C GLU A 3 -1.277 -1.906 -4.358 1.00 0.00 C ATOM 21 O GLU A 3 -1.398 -0.758 -3.919 1.00 0.00 O ATOM 22 CB GLU A 3 0.591 -3.493 -4.117 1.00 0.00 C ATOM 23 CG GLU A 3 1.811 -4.174 -4.698 1.00 0.00 C ATOM 24 CD GLU A 3 1.449 -5.099 -5.840 1.00 0.00 C ATOM 25 OE1 GLU A 3 0.645 -6.029 -5.607 1.00 0.00 O ATOM 26 OE2 GLU A 3 1.954 -4.893 -6.959 1.00 0.00 O ATOM 0 H GLU A 3 1.885 -1.502 -4.767 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.222 -2.783 -5.998 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.854 -3.062 -3.151 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -0.178 -4.243 -3.933 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.515 -3.420 -5.050 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.317 -4.742 -3.917 1.00 0.00 H new ATOM 33 N THR A 4 -2.218 -2.817 -4.277 1.00 0.00 N ATOM 34 CA THR A 4 -3.507 -2.550 -3.673 1.00 0.00 C ATOM 35 C THR A 4 -3.813 -3.590 -2.610 1.00 0.00 C ATOM 36 O THR A 4 -3.346 -4.728 -2.687 1.00 0.00 O ATOM 37 CB THR A 4 -4.638 -2.546 -4.718 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.586 -3.742 -5.508 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.541 -1.330 -5.629 1.00 0.00 C ATOM 0 H THR A 4 -2.113 -3.769 -4.629 1.00 0.00 H new ATOM 0 HA THR A 4 -3.454 -1.560 -3.221 1.00 0.00 H new ATOM 0 HB THR A 4 -5.587 -2.503 -4.183 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.310 -3.730 -6.168 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.353 -1.355 -6.356 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.616 -0.421 -5.032 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.585 -1.342 -6.152 1.00 0.00 H new ATOM 47 N CYS A 5 -4.592 -3.197 -1.625 1.00 0.00 N ATOM 48 CA CYS A 5 -4.964 -4.089 -0.544 1.00 0.00 C ATOM 49 C CYS A 5 -6.340 -4.687 -0.760 1.00 0.00 C ATOM 50 O CYS A 5 -7.268 -4.005 -1.185 1.00 0.00 O ATOM 51 CB CYS A 5 -4.906 -3.358 0.792 1.00 0.00 C ATOM 52 SG CYS A 5 -5.203 -1.567 0.680 1.00 0.00 S ATOM 0 H CYS A 5 -4.983 -2.258 -1.549 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.246 -4.909 -0.531 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.644 -3.795 1.464 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.927 -3.525 1.242 1.00 0.00 H new ATOM 57 N VAL A 6 -6.464 -5.966 -0.445 1.00 0.00 N ATOM 58 CA VAL A 6 -7.727 -6.670 -0.580 1.00 0.00 C ATOM 59 C VAL A 6 -8.575 -6.422 0.655 1.00 0.00 C ATOM 60 O VAL A 6 -8.839 -7.322 1.454 1.00 0.00 O ATOM 61 CB VAL A 6 -7.525 -8.186 -0.792 1.00 0.00 C ATOM 62 CG1 VAL A 6 -8.826 -8.852 -1.220 1.00 0.00 C ATOM 63 CG2 VAL A 6 -6.426 -8.447 -1.811 1.00 0.00 C ATOM 0 H VAL A 6 -5.699 -6.541 -0.092 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.235 -6.286 -1.464 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.218 -8.622 0.159 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.658 -9.919 -1.363 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.582 -8.704 -0.449 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.170 -8.410 -2.155 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.301 -9.522 -1.944 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.698 -7.992 -2.764 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.491 -8.014 -1.456 1.00 0.00 H new ATOM 73 N GLY A 7 -8.962 -5.174 0.815 1.00 0.00 N ATOM 74 CA GLY A 7 -9.749 -4.774 1.958 1.00 0.00 C ATOM 75 C GLY A 7 -8.875 -4.504 3.161 1.00 0.00 C ATOM 76 O GLY A 7 -9.314 -4.628 4.302 1.00 0.00 O ATOM 0 H GLY A 7 -8.743 -4.419 0.165 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.320 -3.879 1.713 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.469 -5.556 2.198 1.00 0.00 H new ATOM 80 N GLY A 8 -7.631 -4.120 2.900 1.00 0.00 N ATOM 81 CA GLY A 8 -6.712 -3.819 3.982 1.00 0.00 C ATOM 82 C GLY A 8 -5.467 -4.685 3.972 1.00 0.00 C ATOM 83 O GLY A 8 -4.487 -4.380 4.648 1.00 0.00 O ATOM 0 H GLY A 8 -7.243 -4.012 1.963 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.418 -2.771 3.918 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.228 -3.948 4.934 1.00 0.00 H new ATOM 87 N THR A 9 -5.508 -5.769 3.220 1.00 0.00 N ATOM 88 CA THR A 9 -4.382 -6.688 3.148 1.00 0.00 C ATOM 89 C THR A 9 -3.393 -6.320 2.045 1.00 0.00 C ATOM 90 O THR A 9 -3.735 -6.330 0.863 1.00 0.00 O ATOM 91 CB THR A 9 -4.877 -8.120 2.911 1.00 0.00 C ATOM 92 OG1 THR A 9 -6.026 -8.091 2.052 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.227 -8.804 4.224 1.00 0.00 C ATOM 0 H THR A 9 -6.309 -6.037 2.649 1.00 0.00 H new ATOM 0 HA THR A 9 -3.864 -6.617 4.104 1.00 0.00 H new ATOM 0 HB THR A 9 -4.077 -8.690 2.438 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.611 -8.849 2.262 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.575 -9.818 4.025 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.343 -8.842 4.861 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.014 -8.243 4.728 1.00 0.00 H new ATOM 101 N CYS A 10 -2.163 -6.023 2.436 1.00 0.00 N ATOM 102 CA CYS A 10 -1.115 -5.679 1.483 1.00 0.00 C ATOM 103 C CYS A 10 -0.098 -6.805 1.381 1.00 0.00 C ATOM 104 O CYS A 10 0.382 -7.308 2.395 1.00 0.00 O ATOM 105 CB CYS A 10 -0.434 -4.369 1.882 1.00 0.00 C ATOM 106 SG CYS A 10 -1.457 -2.911 1.535 1.00 0.00 S ATOM 0 H CYS A 10 -1.864 -6.013 3.411 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.572 -5.540 0.503 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.198 -4.397 2.946 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.512 -4.279 1.348 1.00 0.00 H new ATOM 111 N ASN A 11 0.211 -7.208 0.153 1.00 0.00 N ATOM 112 CA ASN A 11 1.163 -8.288 -0.078 1.00 0.00 C ATOM 113 C ASN A 11 2.594 -7.823 0.173 1.00 0.00 C ATOM 114 O ASN A 11 3.433 -8.594 0.633 1.00 0.00 O ATOM 115 CB ASN A 11 1.019 -8.867 -1.501 1.00 0.00 C ATOM 116 CG ASN A 11 1.338 -7.877 -2.615 1.00 0.00 C ATOM 117 OD1 ASN A 11 2.459 -7.384 -2.731 1.00 0.00 O ATOM 118 ND2 ASN A 11 0.350 -7.590 -3.450 1.00 0.00 N ATOM 0 H ASN A 11 -0.183 -6.804 -0.696 1.00 0.00 H new ATOM 0 HA ASN A 11 0.936 -9.083 0.632 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.678 -9.730 -1.598 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.001 -9.228 -1.632 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.506 -6.940 -4.221 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.567 -8.019 -3.322 1.00 0.00 H new ATOM 125 N THR A 12 2.869 -6.565 -0.143 1.00 0.00 N ATOM 126 CA THR A 12 4.197 -6.014 0.036 1.00 0.00 C ATOM 127 C THR A 12 4.441 -5.634 1.496 1.00 0.00 C ATOM 128 O THR A 12 3.748 -4.776 2.062 1.00 0.00 O ATOM 129 CB THR A 12 4.394 -4.782 -0.858 1.00 0.00 C ATOM 130 OG1 THR A 12 3.555 -4.887 -2.017 1.00 0.00 O ATOM 131 CG2 THR A 12 5.848 -4.655 -1.292 1.00 0.00 C ATOM 0 H THR A 12 2.187 -5.910 -0.525 1.00 0.00 H new ATOM 0 HA THR A 12 4.916 -6.782 -0.249 1.00 0.00 H new ATOM 0 HB THR A 12 4.123 -3.894 -0.286 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.378 -5.832 -2.208 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.963 -3.775 -1.925 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.483 -4.555 -0.412 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.140 -5.544 -1.851 1.00 0.00 H new ATOM 139 N PRO A 13 5.438 -6.266 2.126 1.00 0.00 N ATOM 140 CA PRO A 13 5.779 -6.003 3.518 1.00 0.00 C ATOM 141 C PRO A 13 6.165 -4.550 3.745 1.00 0.00 C ATOM 142 O PRO A 13 6.932 -3.965 2.974 1.00 0.00 O ATOM 143 CB PRO A 13 6.965 -6.934 3.798 1.00 0.00 C ATOM 144 CG PRO A 13 7.485 -7.328 2.458 1.00 0.00 C ATOM 145 CD PRO A 13 6.308 -7.288 1.525 1.00 0.00 C ATOM 0 HA PRO A 13 4.934 -6.182 4.182 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.732 -6.427 4.384 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.652 -7.807 4.370 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.267 -6.645 2.128 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.924 -8.325 2.488 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.606 -7.018 0.512 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.810 -8.256 1.463 1.00 0.00 H new ATOM 153 N GLY A 14 5.616 -3.970 4.797 1.00 0.00 N ATOM 154 CA GLY A 14 5.897 -2.590 5.114 1.00 0.00 C ATOM 155 C GLY A 14 4.967 -1.630 4.409 1.00 0.00 C ATOM 156 O GLY A 14 5.001 -0.428 4.664 1.00 0.00 O ATOM 0 H GLY A 14 4.976 -4.435 5.441 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.815 -2.445 6.191 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.926 -2.360 4.839 1.00 0.00 H new ATOM 160 N CYS A 15 4.131 -2.148 3.525 1.00 0.00 N ATOM 161 CA CYS A 15 3.198 -1.298 2.812 1.00 0.00 C ATOM 162 C CYS A 15 1.883 -1.197 3.567 1.00 0.00 C ATOM 163 O CYS A 15 1.214 -2.198 3.818 1.00 0.00 O ATOM 164 CB CYS A 15 2.973 -1.797 1.386 1.00 0.00 C ATOM 165 SG CYS A 15 4.500 -1.859 0.396 1.00 0.00 S ATOM 0 H CYS A 15 4.080 -3.139 3.287 1.00 0.00 H new ATOM 0 HA CYS A 15 3.633 -0.301 2.747 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.531 -2.793 1.422 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.253 -1.146 0.890 1.00 0.00 H new ATOM 170 N THR A 16 1.536 0.021 3.931 1.00 0.00 N ATOM 171 CA THR A 16 0.314 0.293 4.663 1.00 0.00 C ATOM 172 C THR A 16 -0.841 0.547 3.708 1.00 0.00 C ATOM 173 O THR A 16 -0.705 1.269 2.719 1.00 0.00 O ATOM 174 CB THR A 16 0.519 1.487 5.624 1.00 0.00 C ATOM 175 OG1 THR A 16 1.192 1.034 6.804 1.00 0.00 O ATOM 176 CG2 THR A 16 -0.792 2.164 6.004 1.00 0.00 C ATOM 0 H THR A 16 2.093 0.851 3.728 1.00 0.00 H new ATOM 0 HA THR A 16 0.063 -0.584 5.260 1.00 0.00 H new ATOM 0 HB THR A 16 1.122 2.230 5.103 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.325 1.789 7.415 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.590 2.995 6.680 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.282 2.538 5.105 1.00 0.00 H new ATOM 0 HG23 THR A 16 -1.443 1.444 6.499 1.00 0.00 H new ATOM 184 N CYS A 17 -1.965 -0.072 4.003 1.00 0.00 N ATOM 185 CA CYS A 17 -3.146 0.054 3.181 1.00 0.00 C ATOM 186 C CYS A 17 -3.858 1.383 3.423 1.00 0.00 C ATOM 187 O CYS A 17 -4.228 1.712 4.550 1.00 0.00 O ATOM 188 CB CYS A 17 -4.080 -1.116 3.464 1.00 0.00 C ATOM 189 SG CYS A 17 -5.672 -1.039 2.578 1.00 0.00 S ATOM 0 H CYS A 17 -2.084 -0.675 4.817 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.846 0.037 2.133 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.573 -2.043 3.196 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.276 -1.158 4.535 1.00 0.00 H new ATOM 194 N SER A 18 -4.041 2.135 2.352 1.00 0.00 N ATOM 195 CA SER A 18 -4.707 3.424 2.402 1.00 0.00 C ATOM 196 C SER A 18 -5.385 3.687 1.060 1.00 0.00 C ATOM 197 O SER A 18 -4.753 3.558 0.013 1.00 0.00 O ATOM 198 CB SER A 18 -3.699 4.533 2.718 1.00 0.00 C ATOM 199 OG SER A 18 -3.036 4.281 3.946 1.00 0.00 O ATOM 0 H SER A 18 -3.730 1.867 1.418 1.00 0.00 H new ATOM 0 HA SER A 18 -5.458 3.415 3.192 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.967 4.605 1.913 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.213 5.493 2.768 1.00 0.00 H new ATOM 0 HG SER A 18 -2.396 5.001 4.126 1.00 0.00 H new ATOM 205 N TRP A 19 -6.674 4.024 1.099 1.00 0.00 N ATOM 206 CA TRP A 19 -7.451 4.283 -0.117 1.00 0.00 C ATOM 207 C TRP A 19 -7.369 3.075 -1.055 1.00 0.00 C ATOM 208 O TRP A 19 -7.220 3.215 -2.274 1.00 0.00 O ATOM 209 CB TRP A 19 -6.949 5.558 -0.811 1.00 0.00 C ATOM 210 CG TRP A 19 -7.903 6.115 -1.828 1.00 0.00 C ATOM 211 CD1 TRP A 19 -7.605 6.506 -3.101 1.00 0.00 C ATOM 212 CD2 TRP A 19 -9.308 6.349 -1.655 1.00 0.00 C ATOM 213 NE1 TRP A 19 -8.736 6.966 -3.732 1.00 0.00 N ATOM 214 CE2 TRP A 19 -9.793 6.880 -2.865 1.00 0.00 C ATOM 215 CE3 TRP A 19 -10.202 6.160 -0.596 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.132 7.223 -3.044 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.529 6.502 -0.775 1.00 0.00 C ATOM 218 CH2 TRP A 19 -11.983 7.027 -1.991 1.00 0.00 C ATOM 0 H TRP A 19 -7.206 4.125 1.963 1.00 0.00 H new ATOM 0 HA TRP A 19 -8.496 4.438 0.153 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -6.755 6.319 -0.055 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.998 5.344 -1.299 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.623 6.461 -3.548 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -8.781 7.315 -4.690 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -9.861 5.754 0.345 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.485 7.629 -3.980 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -12.228 6.362 0.037 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -13.027 7.283 -2.100 1.00 0.00 H new ATOM 229 N ASP A 20 -7.457 1.889 -0.451 1.00 0.00 N ATOM 230 CA ASP A 20 -7.393 0.612 -1.165 1.00 0.00 C ATOM 231 C ASP A 20 -6.093 0.467 -1.953 1.00 0.00 C ATOM 232 O ASP A 20 -6.044 -0.214 -2.978 1.00 0.00 O ATOM 233 CB ASP A 20 -8.602 0.435 -2.088 1.00 0.00 C ATOM 234 CG ASP A 20 -9.880 0.183 -1.313 1.00 0.00 C ATOM 235 OD1 ASP A 20 -9.917 -0.794 -0.534 1.00 0.00 O ATOM 236 OD2 ASP A 20 -10.840 0.965 -1.480 1.00 0.00 O ATOM 0 H ASP A 20 -7.576 1.786 0.557 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.415 -0.176 -0.413 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.722 1.327 -2.703 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -8.420 -0.398 -2.767 1.00 0.00 H new ATOM 241 N LYS A 21 -5.032 1.099 -1.461 1.00 0.00 N ATOM 242 CA LYS A 21 -3.726 1.032 -2.104 1.00 0.00 C ATOM 243 C LYS A 21 -2.645 0.948 -1.043 1.00 0.00 C ATOM 244 O LYS A 21 -2.773 1.531 0.030 1.00 0.00 O ATOM 245 CB LYS A 21 -3.486 2.252 -2.997 1.00 0.00 C ATOM 246 CG LYS A 21 -4.629 2.524 -3.954 1.00 0.00 C ATOM 247 CD LYS A 21 -4.313 3.635 -4.934 1.00 0.00 C ATOM 248 CE LYS A 21 -5.534 3.966 -5.773 1.00 0.00 C ATOM 249 NZ LYS A 21 -6.213 2.732 -6.262 1.00 0.00 N ATOM 0 H LYS A 21 -5.053 1.666 -0.614 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.696 0.143 -2.733 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.330 3.129 -2.369 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.570 2.102 -3.568 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.862 1.613 -4.505 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.520 2.789 -3.385 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.984 4.523 -4.393 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.490 3.333 -5.582 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.233 4.557 -5.182 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.237 4.580 -6.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.837 2.972 -7.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -5.499 2.044 -6.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.777 2.318 -5.492 1.00 0.00 H new ATOM 263 N CYS A 22 -1.593 0.214 -1.329 1.00 0.00 N ATOM 264 CA CYS A 22 -0.512 0.061 -0.374 1.00 0.00 C ATOM 265 C CYS A 22 0.535 1.149 -0.568 1.00 0.00 C ATOM 266 O CYS A 22 1.106 1.302 -1.651 1.00 0.00 O ATOM 267 CB CYS A 22 0.092 -1.333 -0.498 1.00 0.00 C ATOM 268 SG CYS A 22 -1.163 -2.643 -0.451 1.00 0.00 S ATOM 0 H CYS A 22 -1.461 -0.285 -2.209 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.907 0.171 0.636 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.649 -1.402 -1.432 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.806 -1.489 0.311 1.00 0.00 H new ATOM 273 N THR A 23 0.763 1.917 0.485 1.00 0.00 N ATOM 274 CA THR A 23 1.711 3.012 0.450 1.00 0.00 C ATOM 275 C THR A 23 2.705 2.917 1.604 1.00 0.00 C ATOM 276 O THR A 23 2.494 2.176 2.564 1.00 0.00 O ATOM 277 CB THR A 23 0.978 4.368 0.532 1.00 0.00 C ATOM 278 OG1 THR A 23 0.192 4.425 1.728 1.00 0.00 O ATOM 279 CG2 THR A 23 0.078 4.581 -0.676 1.00 0.00 C ATOM 0 H THR A 23 0.296 1.797 1.384 1.00 0.00 H new ATOM 0 HA THR A 23 2.252 2.944 -0.494 1.00 0.00 H new ATOM 0 HB THR A 23 1.730 5.157 0.546 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.269 5.288 1.775 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.425 5.544 -0.590 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.679 4.566 -1.585 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.666 3.786 -0.720 1.00 0.00 H new ATOM 287 N ARG A 24 3.776 3.686 1.512 1.00 0.00 N ATOM 288 CA ARG A 24 4.793 3.722 2.549 1.00 0.00 C ATOM 289 C ARG A 24 5.030 5.167 2.952 1.00 0.00 C ATOM 290 O ARG A 24 5.362 5.996 2.107 1.00 0.00 O ATOM 291 CB ARG A 24 6.099 3.090 2.064 1.00 0.00 C ATOM 292 CG ARG A 24 6.066 1.571 2.009 1.00 0.00 C ATOM 293 CD ARG A 24 7.374 1.010 1.478 1.00 0.00 C ATOM 294 NE ARG A 24 7.422 -0.450 1.550 1.00 0.00 N ATOM 295 CZ ARG A 24 8.432 -1.186 1.086 1.00 0.00 C ATOM 296 NH1 ARG A 24 9.460 -0.597 0.481 1.00 0.00 N ATOM 297 NH2 ARG A 24 8.417 -2.506 1.225 1.00 0.00 N ATOM 0 H ARG A 24 3.965 4.301 0.720 1.00 0.00 H new ATOM 0 HA ARG A 24 4.446 3.146 3.407 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.330 3.475 1.071 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.909 3.402 2.723 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.875 1.173 3.006 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.243 1.246 1.373 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.508 1.325 0.443 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.204 1.427 2.049 1.00 0.00 H new ATOM 0 HE ARG A 24 6.635 -0.934 1.981 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.475 0.417 0.372 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.233 -1.159 0.126 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.631 -2.961 1.688 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.192 -3.065 0.868 1.00 0.00 H new ATOM 311 N ASN A 25 4.833 5.461 4.235 1.00 0.00 N ATOM 312 CA ASN A 25 5.004 6.817 4.765 1.00 0.00 C ATOM 313 C ASN A 25 4.083 7.793 4.033 1.00 0.00 C ATOM 314 O ASN A 25 4.436 8.942 3.773 1.00 0.00 O ATOM 315 CB ASN A 25 6.465 7.262 4.646 1.00 0.00 C ATOM 316 CG ASN A 25 6.785 8.465 5.515 1.00 0.00 C ATOM 317 OD1 ASN A 25 6.665 8.412 6.737 1.00 0.00 O ATOM 318 ND2 ASN A 25 7.195 9.559 4.890 1.00 0.00 N ATOM 0 H ASN A 25 4.552 4.774 4.934 1.00 0.00 H new ATOM 0 HA ASN A 25 4.734 6.812 5.821 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.116 6.434 4.925 1.00 0.00 H new ATOM 0 HB3 ASN A 25 6.683 7.502 3.606 1.00 0.00 H new ATOM 0 HD21 ASN A 25 7.424 10.397 5.425 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.282 9.564 3.874 1.00 0.00 H new ATOM 325 N GLY A 26 2.894 7.308 3.704 1.00 0.00 N ATOM 326 CA GLY A 26 1.912 8.116 3.001 1.00 0.00 C ATOM 327 C GLY A 26 2.286 8.382 1.554 1.00 0.00 C ATOM 328 O GLY A 26 1.732 9.275 0.917 1.00 0.00 O ATOM 0 H GLY A 26 2.587 6.358 3.914 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.946 7.613 3.034 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.794 9.067 3.520 1.00 0.00 H new ATOM 332 N LEU A 27 3.222 7.604 1.028 1.00 0.00 N ATOM 333 CA LEU A 27 3.658 7.764 -0.350 1.00 0.00 C ATOM 334 C LEU A 27 3.444 6.462 -1.119 1.00 0.00 C ATOM 335 O LEU A 27 3.844 5.389 -0.659 1.00 0.00 O ATOM 336 CB LEU A 27 5.135 8.175 -0.389 1.00 0.00 C ATOM 337 CG LEU A 27 5.658 8.634 -1.753 1.00 0.00 C ATOM 338 CD1 LEU A 27 4.971 9.920 -2.186 1.00 0.00 C ATOM 339 CD2 LEU A 27 7.166 8.828 -1.706 1.00 0.00 C ATOM 0 H LEU A 27 3.694 6.856 1.536 1.00 0.00 H new ATOM 0 HA LEU A 27 3.067 8.548 -0.823 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.289 8.981 0.329 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.738 7.331 -0.054 1.00 0.00 H new ATOM 0 HG LEU A 27 5.430 7.860 -2.486 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.357 10.229 -3.157 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.897 9.752 -2.259 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.167 10.702 -1.452 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.522 9.154 -2.683 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.413 9.583 -0.960 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.646 7.886 -1.441 1.00 0.00 H new ATOM 351 N PRO A 28 2.790 6.531 -2.291 1.00 0.00 N ATOM 352 CA PRO A 28 2.504 5.358 -3.124 1.00 0.00 C ATOM 353 C PRO A 28 3.754 4.792 -3.791 1.00 0.00 C ATOM 354 O PRO A 28 3.926 4.883 -5.004 1.00 0.00 O ATOM 355 CB PRO A 28 1.517 5.880 -4.182 1.00 0.00 C ATOM 356 CG PRO A 28 1.115 7.243 -3.722 1.00 0.00 C ATOM 357 CD PRO A 28 2.255 7.757 -2.893 1.00 0.00 C ATOM 0 HA PRO A 28 2.106 4.537 -2.528 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.983 5.921 -5.166 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.651 5.224 -4.267 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.923 7.900 -4.571 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.196 7.201 -3.137 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.001 8.269 -3.502 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.919 8.467 -2.137 1.00 0.00 H new ATOM 365 N VAL A 29 4.624 4.216 -2.980 1.00 0.00 N ATOM 366 CA VAL A 29 5.869 3.636 -3.468 1.00 0.00 C ATOM 367 C VAL A 29 5.658 2.182 -3.877 1.00 0.00 C ATOM 368 O VAL A 29 6.266 1.697 -4.827 1.00 0.00 O ATOM 369 CB VAL A 29 6.979 3.703 -2.394 1.00 0.00 C ATOM 370 CG1 VAL A 29 8.306 3.205 -2.947 1.00 0.00 C ATOM 371 CG2 VAL A 29 7.123 5.118 -1.855 1.00 0.00 C ATOM 0 H VAL A 29 4.492 4.136 -1.972 1.00 0.00 H new ATOM 0 HA VAL A 29 6.181 4.219 -4.334 1.00 0.00 H new ATOM 0 HB VAL A 29 6.688 3.049 -1.572 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.069 3.263 -2.170 1.00 0.00 H new ATOM 0 HG12 VAL A 29 8.199 2.171 -3.274 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.603 3.824 -3.794 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.910 5.142 -1.101 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.382 5.793 -2.670 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.181 5.434 -1.407 1.00 0.00 H new