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 Single : A 1 CYS N :NH3+ 144:sc= 0.372 (180deg=-1.53!) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -160:sc= -0.599 USER MOD Single : A 11 ASN : amide:sc= -0.213 K(o=-0.21,f=-1.5) USER MOD Single : A 12 THR OG1 : rot -100:sc= -1.41! USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 177:sc= -0.195 (180deg=-0.265) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.554 K(o=-0.55,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.571 1.593 -3.199 1.00 0.00 N ATOM 2 CA CYS A 1 4.429 0.159 -3.403 1.00 0.00 C ATOM 3 C CYS A 1 3.646 -0.127 -4.678 1.00 0.00 C ATOM 4 O CYS A 1 3.910 -1.104 -5.372 1.00 0.00 O ATOM 5 CB CYS A 1 3.736 -0.481 -2.202 1.00 0.00 C ATOM 6 SG CYS A 1 4.461 -0.007 -0.599 1.00 0.00 S ATOM 0 H3 CYS A 1 4.520 1.806 -2.182 1.00 0.00 H new ATOM 0 HA CYS A 1 5.424 -0.274 -3.505 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.682 -0.202 -2.211 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.780 -1.565 -2.304 1.00 0.00 H new ATOM 11 N GLY A 2 2.683 0.740 -4.978 1.00 0.00 N ATOM 12 CA GLY A 2 1.872 0.575 -6.174 1.00 0.00 C ATOM 13 C GLY A 2 0.762 -0.448 -6.000 1.00 0.00 C ATOM 14 O GLY A 2 -0.334 -0.275 -6.535 1.00 0.00 O ATOM 0 H GLY A 2 2.449 1.556 -4.413 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.434 1.536 -6.445 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.512 0.271 -7.002 1.00 0.00 H new ATOM 18 N GLU A 3 1.060 -1.515 -5.264 1.00 0.00 N ATOM 19 CA GLU A 3 0.114 -2.595 -5.016 1.00 0.00 C ATOM 20 C GLU A 3 -1.178 -2.102 -4.384 1.00 0.00 C ATOM 21 O GLU A 3 -1.301 -0.953 -3.938 1.00 0.00 O ATOM 22 CB GLU A 3 0.725 -3.647 -4.095 1.00 0.00 C ATOM 23 CG GLU A 3 2.054 -4.197 -4.578 1.00 0.00 C ATOM 24 CD GLU A 3 1.890 -5.190 -5.710 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.359 -4.803 -6.771 1.00 0.00 O ATOM 26 OE2 GLU A 3 2.280 -6.360 -5.525 1.00 0.00 O ATOM 0 H GLU A 3 1.969 -1.654 -4.822 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.115 -3.027 -5.990 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.862 -3.212 -3.105 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.021 -4.472 -3.986 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.686 -3.373 -4.909 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.568 -4.679 -3.747 1.00 0.00 H new ATOM 33 N THR A 4 -2.128 -3.007 -4.326 1.00 0.00 N ATOM 34 CA THR A 4 -3.425 -2.736 -3.744 1.00 0.00 C ATOM 35 C THR A 4 -3.741 -3.748 -2.656 1.00 0.00 C ATOM 36 O THR A 4 -3.249 -4.878 -2.681 1.00 0.00 O ATOM 37 CB THR A 4 -4.540 -2.763 -4.806 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.484 -3.983 -5.555 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.420 -1.582 -5.757 1.00 0.00 C ATOM 0 H THR A 4 -2.023 -3.957 -4.683 1.00 0.00 H new ATOM 0 HA THR A 4 -3.384 -1.736 -3.313 1.00 0.00 H new ATOM 0 HB THR A 4 -5.496 -2.698 -4.286 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.199 -3.988 -6.225 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.220 -1.627 -6.496 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.498 -0.652 -5.194 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.456 -1.619 -6.264 1.00 0.00 H new ATOM 47 N CYS A 5 -4.551 -3.337 -1.705 1.00 0.00 N ATOM 48 CA CYS A 5 -4.935 -4.203 -0.607 1.00 0.00 C ATOM 49 C CYS A 5 -6.286 -4.845 -0.845 1.00 0.00 C ATOM 50 O CYS A 5 -7.229 -4.195 -1.295 1.00 0.00 O ATOM 51 CB CYS A 5 -4.938 -3.429 0.706 1.00 0.00 C ATOM 52 SG CYS A 5 -5.267 -1.648 0.525 1.00 0.00 S ATOM 0 H CYS A 5 -4.960 -2.403 -1.668 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.197 -5.002 -0.545 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.690 -3.860 1.367 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.972 -3.560 1.194 1.00 0.00 H new ATOM 57 N VAL A 6 -6.374 -6.124 -0.523 1.00 0.00 N ATOM 58 CA VAL A 6 -7.608 -6.874 -0.678 1.00 0.00 C ATOM 59 C VAL A 6 -8.502 -6.625 0.525 1.00 0.00 C ATOM 60 O VAL A 6 -8.766 -7.517 1.334 1.00 0.00 O ATOM 61 CB VAL A 6 -7.349 -8.388 -0.843 1.00 0.00 C ATOM 62 CG1 VAL A 6 -8.610 -9.109 -1.303 1.00 0.00 C ATOM 63 CG2 VAL A 6 -6.204 -8.636 -1.814 1.00 0.00 C ATOM 0 H VAL A 6 -5.597 -6.669 -0.149 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.101 -6.530 -1.587 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.066 -8.790 0.130 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.401 -10.173 -1.412 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.400 -8.967 -0.565 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -8.932 -8.703 -2.262 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.039 -9.709 -1.915 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.454 -8.214 -2.787 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.297 -8.163 -1.436 1.00 0.00 H new ATOM 73 N GLY A 7 -8.930 -5.387 0.646 1.00 0.00 N ATOM 74 CA GLY A 7 -9.764 -4.986 1.755 1.00 0.00 C ATOM 75 C GLY A 7 -8.935 -4.665 2.977 1.00 0.00 C ATOM 76 O GLY A 7 -9.405 -4.775 4.107 1.00 0.00 O ATOM 0 H GLY A 7 -8.713 -4.640 -0.013 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.353 -4.113 1.473 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.469 -5.784 1.990 1.00 0.00 H new ATOM 80 N GLY A 8 -7.695 -4.253 2.743 1.00 0.00 N ATOM 81 CA GLY A 8 -6.817 -3.903 3.845 1.00 0.00 C ATOM 82 C GLY A 8 -5.541 -4.722 3.878 1.00 0.00 C ATOM 83 O GLY A 8 -4.583 -4.362 4.560 1.00 0.00 O ATOM 0 H GLY A 8 -7.283 -4.155 1.815 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.560 -2.846 3.775 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.352 -4.039 4.785 1.00 0.00 H new ATOM 87 N THR A 9 -5.530 -5.828 3.158 1.00 0.00 N ATOM 88 CA THR A 9 -4.371 -6.707 3.127 1.00 0.00 C ATOM 89 C THR A 9 -3.381 -6.331 2.027 1.00 0.00 C ATOM 90 O THR A 9 -3.699 -6.400 0.842 1.00 0.00 O ATOM 91 CB THR A 9 -4.813 -8.161 2.926 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.940 -8.200 2.040 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.172 -8.816 4.250 1.00 0.00 C ATOM 0 H THR A 9 -6.313 -6.142 2.584 1.00 0.00 H new ATOM 0 HA THR A 9 -3.866 -6.594 4.087 1.00 0.00 H new ATOM 0 HB THR A 9 -3.982 -8.716 2.491 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.416 -9.049 2.153 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.481 -9.846 4.074 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.303 -8.805 4.909 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.989 -8.267 4.718 1.00 0.00 H new ATOM 101 N CYS A 10 -2.176 -5.959 2.429 1.00 0.00 N ATOM 102 CA CYS A 10 -1.127 -5.599 1.484 1.00 0.00 C ATOM 103 C CYS A 10 -0.056 -6.677 1.446 1.00 0.00 C ATOM 104 O CYS A 10 0.419 -7.125 2.488 1.00 0.00 O ATOM 105 CB CYS A 10 -0.518 -4.242 1.850 1.00 0.00 C ATOM 106 SG CYS A 10 -1.614 -2.843 1.472 1.00 0.00 S ATOM 0 H CYS A 10 -1.898 -5.898 3.408 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.567 -5.518 0.490 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.280 -4.232 2.914 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.422 -4.115 1.312 1.00 0.00 H new ATOM 111 N ASN A 11 0.303 -7.102 0.239 1.00 0.00 N ATOM 112 CA ASN A 11 1.307 -8.146 0.055 1.00 0.00 C ATOM 113 C ASN A 11 2.698 -7.635 0.417 1.00 0.00 C ATOM 114 O ASN A 11 3.428 -8.279 1.168 1.00 0.00 O ATOM 115 CB ASN A 11 1.289 -8.647 -1.397 1.00 0.00 C ATOM 116 CG ASN A 11 2.244 -9.805 -1.646 1.00 0.00 C ATOM 117 OD1 ASN A 11 3.461 -9.663 -1.554 1.00 0.00 O ATOM 118 ND2 ASN A 11 1.693 -10.966 -1.972 1.00 0.00 N ATOM 0 H ASN A 11 -0.088 -6.738 -0.630 1.00 0.00 H new ATOM 0 HA ASN A 11 1.064 -8.974 0.721 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.277 -8.958 -1.654 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.547 -7.823 -2.062 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.284 -11.777 -2.156 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.679 -11.048 -2.039 1.00 0.00 H new ATOM 125 N THR A 12 3.059 -6.482 -0.134 1.00 0.00 N ATOM 126 CA THR A 12 4.364 -5.891 0.114 1.00 0.00 C ATOM 127 C THR A 12 4.524 -5.483 1.580 1.00 0.00 C ATOM 128 O THR A 12 3.807 -4.606 2.085 1.00 0.00 O ATOM 129 CB THR A 12 4.570 -4.664 -0.785 1.00 0.00 C ATOM 130 OG1 THR A 12 3.788 -4.808 -1.978 1.00 0.00 O ATOM 131 CG2 THR A 12 6.037 -4.499 -1.153 1.00 0.00 C ATOM 0 H THR A 12 2.462 -5.938 -0.757 1.00 0.00 H new ATOM 0 HA THR A 12 5.117 -6.645 -0.117 1.00 0.00 H new ATOM 0 HB THR A 12 4.251 -3.777 -0.238 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.362 -5.114 -2.711 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.156 -3.623 -1.790 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.627 -4.371 -0.246 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.380 -5.385 -1.687 1.00 0.00 H new ATOM 139 N PRO A 13 5.472 -6.118 2.285 1.00 0.00 N ATOM 140 CA PRO A 13 5.730 -5.832 3.693 1.00 0.00 C ATOM 141 C PRO A 13 6.129 -4.384 3.920 1.00 0.00 C ATOM 142 O PRO A 13 7.028 -3.856 3.258 1.00 0.00 O ATOM 143 CB PRO A 13 6.884 -6.774 4.059 1.00 0.00 C ATOM 144 CG PRO A 13 6.868 -7.832 3.010 1.00 0.00 C ATOM 145 CD PRO A 13 6.358 -7.170 1.764 1.00 0.00 C ATOM 0 HA PRO A 13 4.841 -5.984 4.305 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.837 -6.245 4.071 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.745 -7.201 5.052 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.866 -8.242 2.854 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.225 -8.662 3.302 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.170 -6.754 1.167 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.820 -7.871 1.126 1.00 0.00 H new ATOM 153 N GLY A 14 5.447 -3.746 4.854 1.00 0.00 N ATOM 154 CA GLY A 14 5.721 -2.363 5.160 1.00 0.00 C ATOM 155 C GLY A 14 4.768 -1.426 4.463 1.00 0.00 C ATOM 156 O GLY A 14 4.741 -0.230 4.750 1.00 0.00 O ATOM 0 H GLY A 14 4.702 -4.166 5.410 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.655 -2.211 6.237 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.743 -2.123 4.867 1.00 0.00 H new ATOM 160 N CYS A 15 3.977 -1.962 3.550 1.00 0.00 N ATOM 161 CA CYS A 15 3.017 -1.144 2.829 1.00 0.00 C ATOM 162 C CYS A 15 1.684 -1.120 3.562 1.00 0.00 C ATOM 163 O CYS A 15 1.030 -2.148 3.735 1.00 0.00 O ATOM 164 CB CYS A 15 2.851 -1.641 1.392 1.00 0.00 C ATOM 165 SG CYS A 15 4.423 -1.726 0.476 1.00 0.00 S ATOM 0 H CYS A 15 3.979 -2.949 3.292 1.00 0.00 H new ATOM 0 HA CYS A 15 3.396 -0.123 2.784 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.393 -2.630 1.407 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.165 -0.980 0.863 1.00 0.00 H new ATOM 170 N THR A 16 1.298 0.067 3.996 1.00 0.00 N ATOM 171 CA THR A 16 0.055 0.266 4.717 1.00 0.00 C ATOM 172 C THR A 16 -1.088 0.571 3.759 1.00 0.00 C ATOM 173 O THR A 16 -0.959 1.399 2.854 1.00 0.00 O ATOM 174 CB THR A 16 0.217 1.390 5.767 1.00 0.00 C ATOM 175 OG1 THR A 16 0.876 0.861 6.923 1.00 0.00 O ATOM 176 CG2 THR A 16 -1.116 2.010 6.169 1.00 0.00 C ATOM 0 H THR A 16 1.839 0.921 3.858 1.00 0.00 H new ATOM 0 HA THR A 16 -0.191 -0.658 5.240 1.00 0.00 H new ATOM 0 HB THR A 16 0.814 2.183 5.316 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.983 1.570 7.591 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.945 2.793 6.908 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.597 2.439 5.290 1.00 0.00 H new ATOM 0 HG23 THR A 16 -1.760 1.242 6.597 1.00 0.00 H new ATOM 184 N CYS A 17 -2.192 -0.120 3.960 1.00 0.00 N ATOM 185 CA CYS A 17 -3.364 0.039 3.125 1.00 0.00 C ATOM 186 C CYS A 17 -4.083 1.357 3.400 1.00 0.00 C ATOM 187 O CYS A 17 -4.467 1.646 4.534 1.00 0.00 O ATOM 188 CB CYS A 17 -4.306 -1.136 3.358 1.00 0.00 C ATOM 189 SG CYS A 17 -5.845 -1.076 2.381 1.00 0.00 S ATOM 0 H CYS A 17 -2.301 -0.807 4.706 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.044 0.059 2.083 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.778 -2.061 3.124 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.564 -1.175 4.416 1.00 0.00 H new ATOM 194 N SER A 18 -4.267 2.136 2.348 1.00 0.00 N ATOM 195 CA SER A 18 -4.948 3.413 2.431 1.00 0.00 C ATOM 196 C SER A 18 -5.617 3.696 1.091 1.00 0.00 C ATOM 197 O SER A 18 -4.949 3.720 0.057 1.00 0.00 O ATOM 198 CB SER A 18 -3.958 4.527 2.786 1.00 0.00 C ATOM 199 OG SER A 18 -4.627 5.757 3.012 1.00 0.00 O ATOM 0 H SER A 18 -3.946 1.898 1.409 1.00 0.00 H new ATOM 0 HA SER A 18 -5.703 3.377 3.217 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.396 4.247 3.677 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.236 4.646 1.978 1.00 0.00 H new ATOM 0 HG SER A 18 -3.971 6.449 3.238 1.00 0.00 H new ATOM 205 N TRP A 19 -6.938 3.873 1.112 1.00 0.00 N ATOM 206 CA TRP A 19 -7.710 4.121 -0.107 1.00 0.00 C ATOM 207 C TRP A 19 -7.502 2.964 -1.091 1.00 0.00 C ATOM 208 O TRP A 19 -7.383 3.161 -2.306 1.00 0.00 O ATOM 209 CB TRP A 19 -7.305 5.464 -0.735 1.00 0.00 C ATOM 210 CG TRP A 19 -8.268 5.975 -1.769 1.00 0.00 C ATOM 211 CD1 TRP A 19 -7.959 6.437 -3.016 1.00 0.00 C ATOM 212 CD2 TRP A 19 -9.693 6.083 -1.642 1.00 0.00 C ATOM 213 NE1 TRP A 19 -9.102 6.824 -3.672 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.178 6.616 -2.850 1.00 0.00 C ATOM 215 CE3 TRP A 19 -10.605 5.780 -0.624 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.534 6.853 -3.069 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.949 6.015 -0.843 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.402 6.546 -2.056 1.00 0.00 C ATOM 0 H TRP A 19 -7.499 3.849 1.964 1.00 0.00 H new ATOM 0 HA TRP A 19 -8.770 4.178 0.142 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -7.210 6.208 0.056 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -6.321 5.357 -1.192 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.962 6.490 -3.427 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.143 7.204 -4.618 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.264 5.370 0.315 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.887 7.264 -4.003 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -12.662 5.785 -0.065 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -13.459 6.717 -2.196 1.00 0.00 H new ATOM 229 N ASP A 20 -7.448 1.754 -0.532 1.00 0.00 N ATOM 230 CA ASP A 20 -7.247 0.516 -1.294 1.00 0.00 C ATOM 231 C ASP A 20 -5.887 0.483 -1.981 1.00 0.00 C ATOM 232 O ASP A 20 -5.628 -0.370 -2.829 1.00 0.00 O ATOM 233 CB ASP A 20 -8.360 0.312 -2.326 1.00 0.00 C ATOM 234 CG ASP A 20 -9.678 -0.083 -1.696 1.00 0.00 C ATOM 235 OD1 ASP A 20 -9.712 -0.276 -0.462 1.00 0.00 O ATOM 236 OD2 ASP A 20 -10.672 -0.204 -2.439 1.00 0.00 O ATOM 0 H ASP A 20 -7.543 1.602 0.472 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.281 -0.302 -0.575 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.495 1.232 -2.894 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -8.056 -0.458 -3.034 1.00 0.00 H new ATOM 241 N LYS A 21 -5.016 1.403 -1.605 1.00 0.00 N ATOM 242 CA LYS A 21 -3.675 1.474 -2.169 1.00 0.00 C ATOM 243 C LYS A 21 -2.671 1.204 -1.062 1.00 0.00 C ATOM 244 O LYS A 21 -2.846 1.677 0.059 1.00 0.00 O ATOM 245 CB LYS A 21 -3.390 2.861 -2.764 1.00 0.00 C ATOM 246 CG LYS A 21 -4.534 3.485 -3.563 1.00 0.00 C ATOM 247 CD LYS A 21 -4.606 2.965 -4.994 1.00 0.00 C ATOM 248 CE LYS A 21 -5.441 1.699 -5.104 1.00 0.00 C ATOM 249 NZ LYS A 21 -6.848 1.911 -4.660 1.00 0.00 N ATOM 0 H LYS A 21 -5.214 2.118 -0.905 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.594 0.734 -2.966 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.127 3.538 -1.951 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.517 2.786 -3.412 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.478 3.280 -3.058 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.411 4.568 -3.580 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.031 3.735 -5.638 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.598 2.766 -5.358 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.436 1.352 -6.137 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.986 0.913 -4.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.392 1.036 -4.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.859 2.168 -3.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.276 2.678 -5.217 1.00 0.00 H new ATOM 263 N CYS A 22 -1.624 0.458 -1.352 1.00 0.00 N ATOM 264 CA CYS A 22 -0.629 0.176 -0.332 1.00 0.00 C ATOM 265 C CYS A 22 0.452 1.249 -0.340 1.00 0.00 C ATOM 266 O CYS A 22 1.399 1.204 -1.125 1.00 0.00 O ATOM 267 CB CYS A 22 -0.034 -1.219 -0.512 1.00 0.00 C ATOM 268 SG CYS A 22 -1.289 -2.534 -0.506 1.00 0.00 S ATOM 0 H CYS A 22 -1.440 0.043 -2.265 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.118 0.193 0.642 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.517 -1.254 -1.452 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.685 -1.407 0.286 1.00 0.00 H new ATOM 273 N THR A 23 0.283 2.220 0.540 1.00 0.00 N ATOM 274 CA THR A 23 1.213 3.327 0.666 1.00 0.00 C ATOM 275 C THR A 23 2.310 3.001 1.669 1.00 0.00 C ATOM 276 O THR A 23 2.147 2.135 2.524 1.00 0.00 O ATOM 277 CB THR A 23 0.488 4.609 1.114 1.00 0.00 C ATOM 278 OG1 THR A 23 -0.241 4.364 2.324 1.00 0.00 O ATOM 279 CG2 THR A 23 -0.467 5.100 0.037 1.00 0.00 C ATOM 0 H THR A 23 -0.504 2.263 1.188 1.00 0.00 H new ATOM 0 HA THR A 23 1.657 3.491 -0.316 1.00 0.00 H new ATOM 0 HB THR A 23 1.240 5.378 1.289 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.698 5.185 2.603 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.966 6.007 0.379 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.091 5.315 -0.874 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.212 4.331 -0.167 1.00 0.00 H new ATOM 287 N ARG A 24 3.417 3.706 1.570 1.00 0.00 N ATOM 288 CA ARG A 24 4.534 3.506 2.471 1.00 0.00 C ATOM 289 C ARG A 24 5.267 4.824 2.649 1.00 0.00 C ATOM 290 O ARG A 24 5.443 5.567 1.687 1.00 0.00 O ATOM 291 CB ARG A 24 5.471 2.424 1.932 1.00 0.00 C ATOM 292 CG ARG A 24 6.628 2.101 2.858 1.00 0.00 C ATOM 293 CD ARG A 24 7.339 0.830 2.435 1.00 0.00 C ATOM 294 NE ARG A 24 8.503 0.552 3.275 1.00 0.00 N ATOM 295 CZ ARG A 24 9.179 -0.596 3.249 1.00 0.00 C ATOM 296 NH1 ARG A 24 8.774 -1.590 2.467 1.00 0.00 N ATOM 297 NH2 ARG A 24 10.252 -0.754 4.018 1.00 0.00 N ATOM 0 H ARG A 24 3.569 4.430 0.868 1.00 0.00 H new ATOM 0 HA ARG A 24 4.167 3.168 3.440 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.897 1.515 1.753 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.867 2.746 0.969 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.335 2.931 2.862 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.260 1.991 3.878 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.645 -0.009 2.487 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.654 0.919 1.395 1.00 0.00 H new ATOM 0 HE ARG A 24 8.816 1.279 3.918 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.944 -1.475 1.885 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.293 -2.468 2.448 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.558 0.004 4.628 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.769 -1.633 3.998 1.00 0.00 H new ATOM 311 N ASN A 25 5.653 5.125 3.888 1.00 0.00 N ATOM 312 CA ASN A 25 6.343 6.376 4.210 1.00 0.00 C ATOM 313 C ASN A 25 5.506 7.577 3.776 1.00 0.00 C ATOM 314 O ASN A 25 6.038 8.621 3.406 1.00 0.00 O ATOM 315 CB ASN A 25 7.731 6.429 3.554 1.00 0.00 C ATOM 316 CG ASN A 25 8.738 5.511 4.225 1.00 0.00 C ATOM 317 OD1 ASN A 25 8.551 4.295 4.288 1.00 0.00 O ATOM 318 ND2 ASN A 25 9.818 6.089 4.730 1.00 0.00 N ATOM 0 H ASN A 25 5.499 4.516 4.691 1.00 0.00 H new ATOM 0 HA ASN A 25 6.477 6.414 5.291 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.641 6.155 2.503 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.103 7.453 3.586 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.531 5.523 5.191 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.937 7.100 4.658 1.00 0.00 H new ATOM 325 N GLY A 26 4.188 7.408 3.836 1.00 0.00 N ATOM 326 CA GLY A 26 3.271 8.464 3.456 1.00 0.00 C ATOM 327 C GLY A 26 3.227 8.706 1.957 1.00 0.00 C ATOM 328 O GLY A 26 2.936 9.815 1.515 1.00 0.00 O ATOM 0 H GLY A 26 3.737 6.547 4.145 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.270 8.211 3.806 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.561 9.387 3.958 1.00 0.00 H new ATOM 332 N LEU A 27 3.512 7.673 1.169 1.00 0.00 N ATOM 333 CA LEU A 27 3.499 7.805 -0.282 1.00 0.00 C ATOM 334 C LEU A 27 3.226 6.453 -0.941 1.00 0.00 C ATOM 335 O LEU A 27 3.795 5.436 -0.544 1.00 0.00 O ATOM 336 CB LEU A 27 4.845 8.366 -0.761 1.00 0.00 C ATOM 337 CG LEU A 27 4.875 8.881 -2.202 1.00 0.00 C ATOM 338 CD1 LEU A 27 3.988 10.108 -2.354 1.00 0.00 C ATOM 339 CD2 LEU A 27 6.301 9.202 -2.623 1.00 0.00 C ATOM 0 H LEU A 27 3.753 6.742 1.509 1.00 0.00 H new ATOM 0 HA LEU A 27 2.702 8.492 -0.567 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.135 9.181 -0.097 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.600 7.587 -0.657 1.00 0.00 H new ATOM 0 HG LEU A 27 4.489 8.096 -2.853 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.024 10.458 -3.386 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.961 9.849 -2.094 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.342 10.897 -1.691 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.304 9.567 -3.650 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.711 9.968 -1.965 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.912 8.302 -2.556 1.00 0.00 H new ATOM 351 N PRO A 28 2.339 6.411 -1.951 1.00 0.00 N ATOM 352 CA PRO A 28 1.998 5.170 -2.658 1.00 0.00 C ATOM 353 C PRO A 28 3.130 4.698 -3.568 1.00 0.00 C ATOM 354 O PRO A 28 3.021 4.731 -4.791 1.00 0.00 O ATOM 355 CB PRO A 28 0.763 5.553 -3.475 1.00 0.00 C ATOM 356 CG PRO A 28 0.896 7.020 -3.698 1.00 0.00 C ATOM 357 CD PRO A 28 1.592 7.568 -2.479 1.00 0.00 C ATOM 0 HA PRO A 28 1.823 4.340 -1.974 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.730 5.010 -4.420 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.156 5.316 -2.939 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.471 7.226 -4.601 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -0.081 7.484 -3.830 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.259 8.391 -2.735 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.879 7.951 -1.749 1.00 0.00 H new ATOM 365 N VAL A 29 4.220 4.280 -2.950 1.00 0.00 N ATOM 366 CA VAL A 29 5.396 3.822 -3.683 1.00 0.00 C ATOM 367 C VAL A 29 5.319 2.334 -4.004 1.00 0.00 C ATOM 368 O VAL A 29 5.935 1.868 -4.958 1.00 0.00 O ATOM 369 CB VAL A 29 6.699 4.103 -2.903 1.00 0.00 C ATOM 370 CG1 VAL A 29 6.951 5.598 -2.803 1.00 0.00 C ATOM 371 CG2 VAL A 29 6.653 3.476 -1.516 1.00 0.00 C ATOM 0 H VAL A 29 4.319 4.247 -1.935 1.00 0.00 H new ATOM 0 HA VAL A 29 5.411 4.385 -4.616 1.00 0.00 H new ATOM 0 HB VAL A 29 7.524 3.648 -3.452 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.873 5.775 -2.250 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.041 6.020 -3.804 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.119 6.073 -2.283 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.583 3.690 -0.989 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.815 3.892 -0.956 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.528 2.397 -1.608 1.00 0.00 H new TER 381 VAL A 29