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 10:sc= 0.97 USER MOD Set 1.2: A 23 THR OG1 : rot -102:sc= 0.671 USER MOD Single : A 1 CYS N :NH3+ 151:sc= 0.89 (180deg=0.163) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.00279 USER MOD Single : A 9 THR OG1 : rot -92:sc= 0.154 USER MOD Single : A 11 ASN : amide:sc= 0.931 K(o=0.93,f=0) USER MOD Single : A 12 THR OG1 : rot 112:sc= 1.23 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -161:sc= -0.193 (180deg=-1.4) USER MOD Single : A 25 ASN : amide:sc= -0.044 X(o=-0.044,f=-0.0051) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.640 1.569 -3.209 1.00 0.00 N ATOM 2 CA CYS A 1 4.234 0.206 -3.520 1.00 0.00 C ATOM 3 C CYS A 1 3.180 0.215 -4.625 1.00 0.00 C ATOM 4 O CYS A 1 3.273 -0.535 -5.593 1.00 0.00 O ATOM 5 CB CYS A 1 3.685 -0.473 -2.263 1.00 0.00 C ATOM 6 SG CYS A 1 4.584 -0.030 -0.737 1.00 0.00 S ATOM 0 H3 CYS A 1 4.936 1.624 -2.214 1.00 0.00 H new ATOM 0 HA CYS A 1 5.100 -0.355 -3.870 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.635 -0.206 -2.146 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.726 -1.554 -2.397 1.00 0.00 H new ATOM 11 N GLY A 2 2.186 1.088 -4.465 1.00 0.00 N ATOM 12 CA GLY A 2 1.120 1.215 -5.448 1.00 0.00 C ATOM 13 C GLY A 2 0.301 -0.052 -5.607 1.00 0.00 C ATOM 14 O GLY A 2 -0.327 -0.267 -6.642 1.00 0.00 O ATOM 0 H GLY A 2 2.100 1.715 -3.665 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.460 2.032 -5.156 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.553 1.484 -6.412 1.00 0.00 H new ATOM 18 N GLU A 3 0.304 -0.887 -4.578 1.00 0.00 N ATOM 19 CA GLU A 3 -0.442 -2.135 -4.607 1.00 0.00 C ATOM 20 C GLU A 3 -1.905 -1.900 -4.279 1.00 0.00 C ATOM 21 O GLU A 3 -2.304 -0.793 -3.916 1.00 0.00 O ATOM 22 CB GLU A 3 0.120 -3.127 -3.591 1.00 0.00 C ATOM 23 CG GLU A 3 1.607 -3.385 -3.721 1.00 0.00 C ATOM 24 CD GLU A 3 2.122 -4.286 -2.621 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.603 -5.411 -2.478 1.00 0.00 O ATOM 26 OE2 GLU A 3 3.042 -3.867 -1.893 1.00 0.00 O ATOM 0 H GLU A 3 0.816 -0.722 -3.711 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.349 -2.541 -5.614 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.085 -2.755 -2.587 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -0.411 -4.074 -3.695 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.813 -3.841 -4.690 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.144 -2.437 -3.694 1.00 0.00 H new ATOM 33 N THR A 4 -2.675 -2.964 -4.364 1.00 0.00 N ATOM 34 CA THR A 4 -4.085 -2.939 -4.038 1.00 0.00 C ATOM 35 C THR A 4 -4.305 -3.786 -2.792 1.00 0.00 C ATOM 36 O THR A 4 -3.454 -4.610 -2.453 1.00 0.00 O ATOM 37 CB THR A 4 -4.945 -3.467 -5.202 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.238 -4.500 -5.909 1.00 0.00 O ATOM 39 CG2 THR A 4 -5.304 -2.345 -6.164 1.00 0.00 C ATOM 0 H THR A 4 -2.337 -3.878 -4.664 1.00 0.00 H new ATOM 0 HA THR A 4 -4.390 -1.909 -3.855 1.00 0.00 H new ATOM 0 HB THR A 4 -5.865 -3.876 -4.785 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.793 -4.831 -6.646 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.911 -2.743 -6.977 1.00 0.00 H new ATOM 0 HG22 THR A 4 -5.867 -1.577 -5.633 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.392 -1.910 -6.572 1.00 0.00 H new ATOM 47 N CYS A 5 -5.411 -3.591 -2.097 1.00 0.00 N ATOM 48 CA CYS A 5 -5.654 -4.362 -0.890 1.00 0.00 C ATOM 49 C CYS A 5 -7.068 -4.892 -0.801 1.00 0.00 C ATOM 50 O CYS A 5 -8.048 -4.157 -0.907 1.00 0.00 O ATOM 51 CB CYS A 5 -5.317 -3.553 0.358 1.00 0.00 C ATOM 52 SG CYS A 5 -5.501 -1.749 0.180 1.00 0.00 S ATOM 0 H CYS A 5 -6.141 -2.921 -2.339 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.991 -5.225 -0.946 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.956 -3.889 1.174 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.289 -3.771 0.647 1.00 0.00 H new ATOM 57 N VAL A 6 -7.153 -6.188 -0.563 1.00 0.00 N ATOM 58 CA VAL A 6 -8.426 -6.865 -0.424 1.00 0.00 C ATOM 59 C VAL A 6 -8.901 -6.767 1.014 1.00 0.00 C ATOM 60 O VAL A 6 -8.939 -7.749 1.755 1.00 0.00 O ATOM 61 CB VAL A 6 -8.346 -8.345 -0.856 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.738 -8.948 -0.987 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.574 -8.485 -2.159 1.00 0.00 C ATOM 0 H VAL A 6 -6.342 -6.799 -0.461 1.00 0.00 H new ATOM 0 HA VAL A 6 -9.139 -6.372 -1.084 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.811 -8.895 -0.082 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.655 -9.991 -1.292 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.251 -8.890 -0.027 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.305 -8.395 -1.735 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.530 -9.536 -2.445 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.076 -7.917 -2.942 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.562 -8.103 -2.025 1.00 0.00 H new ATOM 73 N GLY A 7 -9.232 -5.554 1.397 1.00 0.00 N ATOM 74 CA GLY A 7 -9.688 -5.295 2.743 1.00 0.00 C ATOM 75 C GLY A 7 -8.559 -4.873 3.653 1.00 0.00 C ATOM 76 O GLY A 7 -8.617 -5.073 4.863 1.00 0.00 O ATOM 0 H GLY A 7 -9.194 -4.732 0.795 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.449 -4.515 2.724 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.161 -6.191 3.144 1.00 0.00 H new ATOM 80 N GLY A 8 -7.531 -4.270 3.070 1.00 0.00 N ATOM 81 CA GLY A 8 -6.407 -3.810 3.863 1.00 0.00 C ATOM 82 C GLY A 8 -5.227 -4.755 3.823 1.00 0.00 C ATOM 83 O GLY A 8 -4.241 -4.558 4.531 1.00 0.00 O ATOM 0 H GLY A 8 -7.455 -4.092 2.069 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.093 -2.830 3.503 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.728 -3.682 4.897 1.00 0.00 H new ATOM 87 N THR A 9 -5.319 -5.780 2.994 1.00 0.00 N ATOM 88 CA THR A 9 -4.247 -6.747 2.872 1.00 0.00 C ATOM 89 C THR A 9 -3.237 -6.337 1.800 1.00 0.00 C ATOM 90 O THR A 9 -3.566 -6.266 0.617 1.00 0.00 O ATOM 91 CB THR A 9 -4.811 -8.138 2.546 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.928 -8.009 1.651 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.249 -8.858 3.813 1.00 0.00 C ATOM 0 H THR A 9 -6.125 -5.962 2.396 1.00 0.00 H new ATOM 0 HA THR A 9 -3.731 -6.782 3.831 1.00 0.00 H new ATOM 0 HB THR A 9 -4.026 -8.726 2.071 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.758 -7.956 2.169 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.645 -9.840 3.555 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.394 -8.974 4.479 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.022 -8.276 4.314 1.00 0.00 H new ATOM 101 N CYS A 10 -2.009 -6.083 2.227 1.00 0.00 N ATOM 102 CA CYS A 10 -0.933 -5.700 1.317 1.00 0.00 C ATOM 103 C CYS A 10 0.120 -6.801 1.273 1.00 0.00 C ATOM 104 O CYS A 10 0.347 -7.487 2.270 1.00 0.00 O ATOM 105 CB CYS A 10 -0.306 -4.373 1.747 1.00 0.00 C ATOM 106 SG CYS A 10 -1.443 -2.952 1.635 1.00 0.00 S ATOM 0 H CYS A 10 -1.729 -6.135 3.206 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.348 -5.567 0.318 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.047 -4.464 2.774 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.568 -4.177 1.126 1.00 0.00 H new ATOM 111 N ASN A 11 0.733 -6.988 0.111 1.00 0.00 N ATOM 112 CA ASN A 11 1.737 -8.033 -0.071 1.00 0.00 C ATOM 113 C ASN A 11 3.086 -7.637 0.514 1.00 0.00 C ATOM 114 O ASN A 11 3.660 -8.369 1.323 1.00 0.00 O ATOM 115 CB ASN A 11 1.916 -8.341 -1.558 1.00 0.00 C ATOM 116 CG ASN A 11 0.611 -8.665 -2.255 1.00 0.00 C ATOM 117 OD1 ASN A 11 0.036 -9.737 -2.069 1.00 0.00 O ATOM 118 ND2 ASN A 11 0.125 -7.723 -3.047 1.00 0.00 N ATOM 0 H ASN A 11 0.553 -6.429 -0.723 1.00 0.00 H new ATOM 0 HA ASN A 11 1.377 -8.916 0.458 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.381 -7.485 -2.048 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.600 -9.182 -1.670 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.760 -7.871 -3.532 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.635 -6.849 -3.172 1.00 0.00 H new ATOM 125 N THR A 12 3.609 -6.499 0.081 1.00 0.00 N ATOM 126 CA THR A 12 4.911 -6.044 0.542 1.00 0.00 C ATOM 127 C THR A 12 4.857 -5.491 1.966 1.00 0.00 C ATOM 128 O THR A 12 4.110 -4.547 2.263 1.00 0.00 O ATOM 129 CB THR A 12 5.489 -4.968 -0.393 1.00 0.00 C ATOM 130 OG1 THR A 12 5.241 -5.325 -1.757 1.00 0.00 O ATOM 131 CG2 THR A 12 6.987 -4.810 -0.177 1.00 0.00 C ATOM 0 H THR A 12 3.153 -5.876 -0.586 1.00 0.00 H new ATOM 0 HA THR A 12 5.560 -6.920 0.534 1.00 0.00 H new ATOM 0 HB THR A 12 5.001 -4.020 -0.165 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.601 -4.695 -2.149 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.373 -4.044 -0.849 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.177 -4.516 0.855 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.486 -5.757 -0.382 1.00 0.00 H new ATOM 139 N PRO A 13 5.674 -6.060 2.868 1.00 0.00 N ATOM 140 CA PRO A 13 5.736 -5.611 4.252 1.00 0.00 C ATOM 141 C PRO A 13 6.187 -4.163 4.328 1.00 0.00 C ATOM 142 O PRO A 13 7.190 -3.774 3.727 1.00 0.00 O ATOM 143 CB PRO A 13 6.765 -6.542 4.904 1.00 0.00 C ATOM 144 CG PRO A 13 7.547 -7.115 3.771 1.00 0.00 C ATOM 145 CD PRO A 13 6.608 -7.166 2.600 1.00 0.00 C ATOM 0 HA PRO A 13 4.767 -5.651 4.749 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.411 -5.995 5.591 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.276 -7.327 5.482 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.417 -6.498 3.546 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.917 -8.110 4.017 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.135 -7.028 1.656 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.091 -8.124 2.540 1.00 0.00 H new ATOM 153 N GLY A 14 5.421 -3.361 5.040 1.00 0.00 N ATOM 154 CA GLY A 14 5.735 -1.958 5.154 1.00 0.00 C ATOM 155 C GLY A 14 4.763 -1.121 4.367 1.00 0.00 C ATOM 156 O GLY A 14 4.635 0.082 4.589 1.00 0.00 O ATOM 0 H GLY A 14 4.584 -3.657 5.543 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.711 -1.660 6.202 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.748 -1.778 4.795 1.00 0.00 H new ATOM 160 N CYS A 15 4.063 -1.767 3.452 1.00 0.00 N ATOM 161 CA CYS A 15 3.077 -1.080 2.640 1.00 0.00 C ATOM 162 C CYS A 15 1.726 -1.119 3.341 1.00 0.00 C ATOM 163 O CYS A 15 1.151 -2.184 3.552 1.00 0.00 O ATOM 164 CB CYS A 15 2.990 -1.701 1.243 1.00 0.00 C ATOM 165 SG CYS A 15 4.584 -1.739 0.356 1.00 0.00 S ATOM 0 H CYS A 15 4.159 -2.763 3.254 1.00 0.00 H new ATOM 0 HA CYS A 15 3.381 -0.041 2.516 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.609 -2.718 1.331 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.268 -1.140 0.650 1.00 0.00 H new ATOM 170 N THR A 16 1.243 0.050 3.719 1.00 0.00 N ATOM 171 CA THR A 16 -0.027 0.173 4.414 1.00 0.00 C ATOM 172 C THR A 16 -1.155 0.471 3.443 1.00 0.00 C ATOM 173 O THR A 16 -1.029 1.319 2.560 1.00 0.00 O ATOM 174 CB THR A 16 0.066 1.260 5.511 1.00 0.00 C ATOM 175 OG1 THR A 16 0.708 0.710 6.669 1.00 0.00 O ATOM 176 CG2 THR A 16 -1.299 1.821 5.894 1.00 0.00 C ATOM 0 H THR A 16 1.717 0.938 3.554 1.00 0.00 H new ATOM 0 HA THR A 16 -0.251 -0.780 4.893 1.00 0.00 H new ATOM 0 HB THR A 16 0.651 2.087 5.108 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.770 1.397 7.366 1.00 0.00 H new ATOM 0 HG21 THR A 16 -1.177 2.580 6.667 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.767 2.268 5.017 1.00 0.00 H new ATOM 0 HG23 THR A 16 -1.930 1.017 6.272 1.00 0.00 H new ATOM 184 N CYS A 17 -2.247 -0.246 3.607 1.00 0.00 N ATOM 185 CA CYS A 17 -3.401 -0.088 2.753 1.00 0.00 C ATOM 186 C CYS A 17 -4.121 1.227 3.024 1.00 0.00 C ATOM 187 O CYS A 17 -4.500 1.529 4.156 1.00 0.00 O ATOM 188 CB CYS A 17 -4.341 -1.266 2.954 1.00 0.00 C ATOM 189 SG CYS A 17 -5.929 -1.125 2.062 1.00 0.00 S ATOM 0 H CYS A 17 -2.358 -0.952 4.334 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.065 -0.064 1.716 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.837 -2.177 2.631 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.545 -1.375 4.019 1.00 0.00 H new ATOM 194 N SER A 18 -4.301 1.999 1.967 1.00 0.00 N ATOM 195 CA SER A 18 -4.966 3.283 2.037 1.00 0.00 C ATOM 196 C SER A 18 -5.656 3.566 0.706 1.00 0.00 C ATOM 197 O SER A 18 -5.000 3.639 -0.330 1.00 0.00 O ATOM 198 CB SER A 18 -3.943 4.377 2.369 1.00 0.00 C ATOM 199 OG SER A 18 -2.761 4.222 1.595 1.00 0.00 O ATOM 0 H SER A 18 -3.986 1.748 1.030 1.00 0.00 H new ATOM 0 HA SER A 18 -5.720 3.270 2.825 1.00 0.00 H new ATOM 0 HB2 SER A 18 -4.380 5.358 2.180 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.695 4.338 3.430 1.00 0.00 H new ATOM 0 HG SER A 18 -2.909 3.543 0.904 1.00 0.00 H new ATOM 205 N TRP A 19 -6.982 3.694 0.740 1.00 0.00 N ATOM 206 CA TRP A 19 -7.776 3.944 -0.465 1.00 0.00 C ATOM 207 C TRP A 19 -7.526 2.845 -1.507 1.00 0.00 C ATOM 208 O TRP A 19 -7.370 3.112 -2.702 1.00 0.00 O ATOM 209 CB TRP A 19 -7.453 5.329 -1.044 1.00 0.00 C ATOM 210 CG TRP A 19 -8.499 5.849 -1.985 1.00 0.00 C ATOM 211 CD1 TRP A 19 -8.296 6.346 -3.240 1.00 0.00 C ATOM 212 CD2 TRP A 19 -9.910 5.931 -1.744 1.00 0.00 C ATOM 213 NE1 TRP A 19 -9.494 6.727 -3.797 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.499 6.484 -2.898 1.00 0.00 C ATOM 215 CE3 TRP A 19 -10.733 5.589 -0.666 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.871 6.702 -3.002 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -12.094 5.807 -0.771 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.651 6.358 -1.932 1.00 0.00 C ATOM 0 H TRP A 19 -7.534 3.628 1.596 1.00 0.00 H new ATOM 0 HA TRP A 19 -8.832 3.926 -0.196 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -7.331 6.036 -0.224 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -6.498 5.280 -1.567 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -7.334 6.428 -3.725 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.615 7.126 -4.728 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.313 5.162 0.233 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -12.303 7.127 -3.896 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -12.739 5.548 0.056 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -13.718 6.515 -1.984 1.00 0.00 H new ATOM 229 N ASP A 20 -7.480 1.603 -1.019 1.00 0.00 N ATOM 230 CA ASP A 20 -7.244 0.420 -1.857 1.00 0.00 C ATOM 231 C ASP A 20 -5.846 0.458 -2.494 1.00 0.00 C ATOM 232 O ASP A 20 -5.560 -0.233 -3.467 1.00 0.00 O ATOM 233 CB ASP A 20 -8.349 0.287 -2.921 1.00 0.00 C ATOM 234 CG ASP A 20 -8.174 -0.923 -3.824 1.00 0.00 C ATOM 235 OD1 ASP A 20 -8.033 -2.045 -3.301 1.00 0.00 O ATOM 236 OD2 ASP A 20 -8.163 -0.737 -5.064 1.00 0.00 O ATOM 0 H ASP A 20 -7.605 1.387 -0.030 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.281 -0.464 -1.221 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -9.317 0.223 -2.423 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -8.364 1.189 -3.533 1.00 0.00 H new ATOM 241 N LYS A 21 -4.957 1.258 -1.926 1.00 0.00 N ATOM 242 CA LYS A 21 -3.594 1.356 -2.428 1.00 0.00 C ATOM 243 C LYS A 21 -2.628 1.270 -1.266 1.00 0.00 C ATOM 244 O LYS A 21 -2.821 1.915 -0.240 1.00 0.00 O ATOM 245 CB LYS A 21 -3.358 2.661 -3.186 1.00 0.00 C ATOM 246 CG LYS A 21 -4.372 2.930 -4.289 1.00 0.00 C ATOM 247 CD LYS A 21 -4.181 1.981 -5.465 1.00 0.00 C ATOM 248 CE LYS A 21 -5.451 1.853 -6.291 1.00 0.00 C ATOM 249 NZ LYS A 21 -6.569 1.289 -5.492 1.00 0.00 N ATOM 0 H LYS A 21 -5.154 1.848 -1.118 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.432 0.532 -3.123 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.379 3.489 -2.478 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.359 2.640 -3.622 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.381 2.821 -3.892 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.274 3.960 -4.632 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.370 2.342 -6.097 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.885 0.999 -5.097 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.736 2.832 -6.675 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.262 1.215 -7.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.300 0.918 -6.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.212 0.519 -4.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.979 2.034 -4.893 1.00 0.00 H new ATOM 263 N CYS A 22 -1.603 0.473 -1.416 1.00 0.00 N ATOM 264 CA CYS A 22 -0.628 0.311 -0.352 1.00 0.00 C ATOM 265 C CYS A 22 0.480 1.350 -0.472 1.00 0.00 C ATOM 266 O CYS A 22 1.236 1.376 -1.449 1.00 0.00 O ATOM 267 CB CYS A 22 -0.060 -1.110 -0.351 1.00 0.00 C ATOM 268 SG CYS A 22 -1.341 -2.407 -0.320 1.00 0.00 S ATOM 0 H CYS A 22 -1.416 -0.074 -2.256 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.130 0.470 0.602 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.561 -1.245 -1.237 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.590 -1.232 0.515 1.00 0.00 H new ATOM 273 N THR A 23 0.556 2.209 0.531 1.00 0.00 N ATOM 274 CA THR A 23 1.544 3.268 0.580 1.00 0.00 C ATOM 275 C THR A 23 2.672 2.906 1.539 1.00 0.00 C ATOM 276 O THR A 23 2.520 2.028 2.387 1.00 0.00 O ATOM 277 CB THR A 23 0.900 4.598 1.020 1.00 0.00 C ATOM 278 OG1 THR A 23 0.102 4.391 2.193 1.00 0.00 O ATOM 279 CG2 THR A 23 0.038 5.180 -0.090 1.00 0.00 C ATOM 0 H THR A 23 -0.070 2.189 1.336 1.00 0.00 H new ATOM 0 HA THR A 23 1.953 3.388 -0.423 1.00 0.00 H new ATOM 0 HB THR A 23 1.699 5.305 1.243 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.845 4.359 1.943 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.404 6.118 0.247 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.654 5.365 -0.970 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.754 4.475 -0.343 1.00 0.00 H new ATOM 287 N ARG A 24 3.796 3.584 1.410 1.00 0.00 N ATOM 288 CA ARG A 24 4.937 3.338 2.271 1.00 0.00 C ATOM 289 C ARG A 24 5.513 4.669 2.722 1.00 0.00 C ATOM 290 O ARG A 24 5.826 5.519 1.891 1.00 0.00 O ATOM 291 CB ARG A 24 5.995 2.519 1.527 1.00 0.00 C ATOM 292 CG ARG A 24 7.090 1.965 2.425 1.00 0.00 C ATOM 293 CD ARG A 24 8.120 1.186 1.622 1.00 0.00 C ATOM 294 NE ARG A 24 7.509 0.123 0.823 1.00 0.00 N ATOM 295 CZ ARG A 24 8.186 -0.678 -0.001 1.00 0.00 C ATOM 296 NH1 ARG A 24 9.505 -0.556 -0.120 1.00 0.00 N ATOM 297 NH2 ARG A 24 7.541 -1.605 -0.699 1.00 0.00 N ATOM 0 H ARG A 24 3.944 4.314 0.713 1.00 0.00 H new ATOM 0 HA ARG A 24 4.620 2.768 3.144 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.505 1.691 1.015 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.450 3.144 0.759 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.580 2.784 2.952 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.649 1.316 3.182 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.658 1.869 0.964 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.855 0.752 2.300 1.00 0.00 H new ATOM 0 HE ARG A 24 6.501 -0.014 0.901 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.002 0.152 0.420 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.019 -1.171 -0.751 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.530 -1.703 -0.604 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.056 -2.219 -1.330 1.00 0.00 H new ATOM 311 N ASN A 25 5.623 4.850 4.035 1.00 0.00 N ATOM 312 CA ASN A 25 6.142 6.091 4.620 1.00 0.00 C ATOM 313 C ASN A 25 5.334 7.295 4.143 1.00 0.00 C ATOM 314 O ASN A 25 5.877 8.374 3.922 1.00 0.00 O ATOM 315 CB ASN A 25 7.624 6.291 4.276 1.00 0.00 C ATOM 316 CG ASN A 25 8.500 5.153 4.758 1.00 0.00 C ATOM 317 OD1 ASN A 25 8.468 4.779 5.928 1.00 0.00 O ATOM 318 ND2 ASN A 25 9.297 4.598 3.858 1.00 0.00 N ATOM 0 H ASN A 25 5.357 4.146 4.724 1.00 0.00 H new ATOM 0 HA ASN A 25 6.046 6.006 5.702 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.731 6.392 3.196 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.972 7.224 4.720 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.914 3.831 4.127 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.294 4.937 2.896 1.00 0.00 H new ATOM 325 N GLY A 26 4.030 7.091 3.990 1.00 0.00 N ATOM 326 CA GLY A 26 3.149 8.153 3.539 1.00 0.00 C ATOM 327 C GLY A 26 3.364 8.516 2.079 1.00 0.00 C ATOM 328 O GLY A 26 3.041 9.624 1.655 1.00 0.00 O ATOM 0 H GLY A 26 3.564 6.202 4.172 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.113 7.846 3.684 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.308 9.037 4.156 1.00 0.00 H new ATOM 332 N LEU A 27 3.907 7.582 1.309 1.00 0.00 N ATOM 333 CA LEU A 27 4.163 7.813 -0.105 1.00 0.00 C ATOM 334 C LEU A 27 3.794 6.560 -0.899 1.00 0.00 C ATOM 335 O LEU A 27 4.209 5.454 -0.550 1.00 0.00 O ATOM 336 CB LEU A 27 5.647 8.172 -0.304 1.00 0.00 C ATOM 337 CG LEU A 27 5.981 9.077 -1.503 1.00 0.00 C ATOM 338 CD1 LEU A 27 5.848 8.328 -2.821 1.00 0.00 C ATOM 339 CD2 LEU A 27 5.095 10.315 -1.500 1.00 0.00 C ATOM 0 H LEU A 27 4.179 6.657 1.641 1.00 0.00 H new ATOM 0 HA LEU A 27 3.554 8.643 -0.464 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.004 8.661 0.602 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.211 7.245 -0.409 1.00 0.00 H new ATOM 0 HG LEU A 27 7.020 9.390 -1.403 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.091 8.997 -3.646 1.00 0.00 H new ATOM 0 HD12 LEU A 27 6.532 7.480 -2.828 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.825 7.970 -2.934 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.345 10.943 -2.355 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.049 10.014 -1.564 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.255 10.875 -0.579 1.00 0.00 H new ATOM 351 N PRO A 28 2.985 6.707 -1.961 1.00 0.00 N ATOM 352 CA PRO A 28 2.545 5.583 -2.797 1.00 0.00 C ATOM 353 C PRO A 28 3.681 4.982 -3.623 1.00 0.00 C ATOM 354 O PRO A 28 3.725 5.125 -4.841 1.00 0.00 O ATOM 355 CB PRO A 28 1.476 6.195 -3.716 1.00 0.00 C ATOM 356 CG PRO A 28 1.166 7.535 -3.134 1.00 0.00 C ATOM 357 CD PRO A 28 2.412 7.977 -2.426 1.00 0.00 C ATOM 0 HA PRO A 28 2.173 4.759 -2.188 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.844 6.287 -4.738 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.585 5.568 -3.753 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.888 8.244 -3.914 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.325 7.475 -2.443 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.091 8.507 -3.094 1.00 0.00 H new ATOM 0 HD3 PRO A 28 2.190 8.649 -1.597 1.00 0.00 H new ATOM 365 N VAL A 29 4.596 4.313 -2.940 1.00 0.00 N ATOM 366 CA VAL A 29 5.742 3.689 -3.591 1.00 0.00 C ATOM 367 C VAL A 29 5.393 2.276 -4.042 1.00 0.00 C ATOM 368 O VAL A 29 5.794 1.836 -5.116 1.00 0.00 O ATOM 369 CB VAL A 29 6.966 3.628 -2.646 1.00 0.00 C ATOM 370 CG1 VAL A 29 8.180 3.060 -3.364 1.00 0.00 C ATOM 371 CG2 VAL A 29 7.277 5.004 -2.076 1.00 0.00 C ATOM 0 H VAL A 29 4.569 4.186 -1.928 1.00 0.00 H new ATOM 0 HA VAL A 29 5.997 4.301 -4.456 1.00 0.00 H new ATOM 0 HB VAL A 29 6.719 2.962 -1.819 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.026 3.028 -2.678 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.957 2.052 -3.713 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.428 3.693 -4.216 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.141 4.937 -1.415 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.496 5.694 -2.891 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.417 5.368 -1.514 1.00 0.00 H new