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+ 153:sc= 0.803 (180deg=0.164) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -150:sc= -0.854 USER MOD Single : A 11 ASN : amide:sc= -0.0114 K(o=-0.011,f=-1.1) USER MOD Single : A 12 THR OG1 : rot -100:sc= -1.33 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+ -174:sc= 1.19 (180deg=1.08) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc=-0.00521 K(o=-0.0052,f=0.88) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.771 1.517 -3.080 1.00 0.00 N ATOM 2 CA CYS A 1 4.560 0.123 -3.442 1.00 0.00 C ATOM 3 C CYS A 1 3.721 0.013 -4.708 1.00 0.00 C ATOM 4 O CYS A 1 4.006 -0.799 -5.581 1.00 0.00 O ATOM 5 CB CYS A 1 3.872 -0.604 -2.289 1.00 0.00 C ATOM 6 SG CYS A 1 4.546 -0.166 -0.652 1.00 0.00 S ATOM 0 H3 CYS A 1 4.917 1.591 -2.053 1.00 0.00 H new ATOM 0 HA CYS A 1 5.528 -0.339 -3.637 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.807 -0.374 -2.308 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.969 -1.679 -2.438 1.00 0.00 H new ATOM 11 N GLY A 2 2.680 0.833 -4.794 1.00 0.00 N ATOM 12 CA GLY A 2 1.810 0.807 -5.955 1.00 0.00 C ATOM 13 C GLY A 2 0.722 -0.246 -5.843 1.00 0.00 C ATOM 14 O GLY A 2 -0.396 -0.036 -6.319 1.00 0.00 O ATOM 0 H GLY A 2 2.423 1.515 -4.081 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.351 1.787 -6.083 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.406 0.616 -6.847 1.00 0.00 H new ATOM 18 N GLU A 3 1.060 -1.377 -5.223 1.00 0.00 N ATOM 19 CA GLU A 3 0.132 -2.487 -5.048 1.00 0.00 C ATOM 20 C GLU A 3 -1.142 -2.052 -4.335 1.00 0.00 C ATOM 21 O GLU A 3 -1.203 -0.999 -3.688 1.00 0.00 O ATOM 22 CB GLU A 3 0.770 -3.614 -4.239 1.00 0.00 C ATOM 23 CG GLU A 3 2.215 -3.917 -4.611 1.00 0.00 C ATOM 24 CD GLU A 3 2.351 -4.623 -5.946 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.321 -4.829 -6.623 1.00 0.00 O ATOM 26 OE2 GLU A 3 3.490 -4.980 -6.310 1.00 0.00 O ATOM 0 H GLU A 3 1.986 -1.546 -4.829 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.117 -2.840 -6.049 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.727 -3.355 -3.181 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.177 -4.519 -4.370 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.779 -2.985 -4.641 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.662 -4.535 -3.833 1.00 0.00 H new ATOM 33 N THR A 4 -2.147 -2.889 -4.452 1.00 0.00 N ATOM 34 CA THR A 4 -3.437 -2.649 -3.836 1.00 0.00 C ATOM 35 C THR A 4 -3.717 -3.667 -2.742 1.00 0.00 C ATOM 36 O THR A 4 -3.228 -4.798 -2.791 1.00 0.00 O ATOM 37 CB THR A 4 -4.570 -2.708 -4.875 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.477 -3.927 -5.627 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.506 -1.519 -5.820 1.00 0.00 C ATOM 0 H THR A 4 -2.095 -3.761 -4.979 1.00 0.00 H new ATOM 0 HA THR A 4 -3.402 -1.650 -3.401 1.00 0.00 H new ATOM 0 HB THR A 4 -5.522 -2.676 -4.344 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.201 -3.961 -6.286 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.318 -1.586 -6.544 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.603 -0.595 -5.250 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.551 -1.522 -6.345 1.00 0.00 H new ATOM 47 N CYS A 5 -4.515 -3.271 -1.771 1.00 0.00 N ATOM 48 CA CYS A 5 -4.878 -4.155 -0.678 1.00 0.00 C ATOM 49 C CYS A 5 -6.241 -4.770 -0.904 1.00 0.00 C ATOM 50 O CYS A 5 -7.176 -4.095 -1.324 1.00 0.00 O ATOM 51 CB CYS A 5 -4.847 -3.423 0.661 1.00 0.00 C ATOM 52 SG CYS A 5 -5.153 -1.631 0.557 1.00 0.00 S ATOM 0 H CYS A 5 -4.927 -2.339 -1.715 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.138 -4.955 -0.649 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.593 -3.867 1.320 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.874 -3.585 1.126 1.00 0.00 H new ATOM 57 N VAL A 6 -6.350 -6.056 -0.608 1.00 0.00 N ATOM 58 CA VAL A 6 -7.602 -6.777 -0.763 1.00 0.00 C ATOM 59 C VAL A 6 -8.527 -6.451 0.402 1.00 0.00 C ATOM 60 O VAL A 6 -8.859 -7.303 1.226 1.00 0.00 O ATOM 61 CB VAL A 6 -7.385 -8.304 -0.856 1.00 0.00 C ATOM 62 CG1 VAL A 6 -8.648 -9.004 -1.341 1.00 0.00 C ATOM 63 CG2 VAL A 6 -6.208 -8.628 -1.766 1.00 0.00 C ATOM 0 H VAL A 6 -5.580 -6.625 -0.257 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.058 -6.456 -1.700 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.155 -8.673 0.144 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.470 -10.078 -1.398 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.463 -8.808 -0.644 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -8.916 -8.628 -2.328 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.074 -9.709 -1.817 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.403 -8.239 -2.766 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.303 -8.168 -1.368 1.00 0.00 H new ATOM 73 N GLY A 7 -8.905 -5.191 0.468 1.00 0.00 N ATOM 74 CA GLY A 7 -9.764 -4.715 1.528 1.00 0.00 C ATOM 75 C GLY A 7 -8.985 -4.425 2.793 1.00 0.00 C ATOM 76 O GLY A 7 -9.548 -4.392 3.884 1.00 0.00 O ATOM 0 H GLY A 7 -8.628 -4.476 -0.205 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.278 -3.811 1.202 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.532 -5.460 1.736 1.00 0.00 H new ATOM 80 N GLY A 8 -7.683 -4.201 2.642 1.00 0.00 N ATOM 81 CA GLY A 8 -6.855 -3.898 3.797 1.00 0.00 C ATOM 82 C GLY A 8 -5.592 -4.732 3.864 1.00 0.00 C ATOM 83 O GLY A 8 -4.660 -4.403 4.596 1.00 0.00 O ATOM 0 H GLY A 8 -7.190 -4.223 1.750 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.584 -2.842 3.774 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.437 -4.059 4.705 1.00 0.00 H new ATOM 87 N THR A 9 -5.564 -5.818 3.116 1.00 0.00 N ATOM 88 CA THR A 9 -4.418 -6.711 3.111 1.00 0.00 C ATOM 89 C THR A 9 -3.385 -6.323 2.059 1.00 0.00 C ATOM 90 O THR A 9 -3.670 -6.334 0.864 1.00 0.00 O ATOM 91 CB THR A 9 -4.874 -8.151 2.854 1.00 0.00 C ATOM 92 OG1 THR A 9 -6.027 -8.141 2.001 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.200 -8.866 4.158 1.00 0.00 C ATOM 0 H THR A 9 -6.325 -6.105 2.501 1.00 0.00 H new ATOM 0 HA THR A 9 -3.949 -6.630 4.091 1.00 0.00 H new ATOM 0 HB THR A 9 -4.060 -8.690 2.369 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.589 -8.918 2.202 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.521 -9.885 3.944 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.313 -8.890 4.791 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.000 -8.335 4.674 1.00 0.00 H new ATOM 101 N CYS A 10 -2.181 -6.006 2.511 1.00 0.00 N ATOM 102 CA CYS A 10 -1.097 -5.643 1.608 1.00 0.00 C ATOM 103 C CYS A 10 -0.037 -6.732 1.592 1.00 0.00 C ATOM 104 O CYS A 10 0.481 -7.122 2.639 1.00 0.00 O ATOM 105 CB CYS A 10 -0.483 -4.300 2.013 1.00 0.00 C ATOM 106 SG CYS A 10 -1.583 -2.888 1.704 1.00 0.00 S ATOM 0 H CYS A 10 -1.929 -5.993 3.499 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.505 -5.541 0.602 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.229 -4.329 3.072 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.448 -4.154 1.465 1.00 0.00 H new ATOM 111 N ASN A 11 0.260 -7.232 0.400 1.00 0.00 N ATOM 112 CA ASN A 11 1.243 -8.296 0.232 1.00 0.00 C ATOM 113 C ASN A 11 2.654 -7.791 0.492 1.00 0.00 C ATOM 114 O ASN A 11 3.463 -8.480 1.112 1.00 0.00 O ATOM 115 CB ASN A 11 1.158 -8.887 -1.180 1.00 0.00 C ATOM 116 CG ASN A 11 -0.164 -9.585 -1.443 1.00 0.00 C ATOM 117 OD1 ASN A 11 -1.225 -8.966 -1.407 1.00 0.00 O ATOM 118 ND2 ASN A 11 -0.109 -10.881 -1.708 1.00 0.00 N ATOM 0 H ASN A 11 -0.168 -6.916 -0.470 1.00 0.00 H new ATOM 0 HA ASN A 11 1.015 -9.073 0.962 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.296 -8.091 -1.912 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.973 -9.596 -1.323 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.967 -11.401 -1.891 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.792 -11.360 -1.729 1.00 0.00 H new ATOM 125 N THR A 12 2.951 -6.597 0.000 1.00 0.00 N ATOM 126 CA THR A 12 4.269 -6.011 0.167 1.00 0.00 C ATOM 127 C THR A 12 4.484 -5.532 1.606 1.00 0.00 C ATOM 128 O THR A 12 3.771 -4.648 2.106 1.00 0.00 O ATOM 129 CB THR A 12 4.457 -4.838 -0.806 1.00 0.00 C ATOM 130 OG1 THR A 12 3.667 -5.065 -1.982 1.00 0.00 O ATOM 131 CG2 THR A 12 5.920 -4.680 -1.196 1.00 0.00 C ATOM 0 H THR A 12 2.294 -6.015 -0.519 1.00 0.00 H new ATOM 0 HA THR A 12 5.008 -6.782 -0.052 1.00 0.00 H new ATOM 0 HB THR A 12 4.135 -3.922 -0.311 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.239 -5.409 -2.699 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.024 -3.842 -1.886 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.516 -4.492 -0.303 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.268 -5.593 -1.679 1.00 0.00 H new ATOM 139 N PRO A 13 5.475 -6.115 2.293 1.00 0.00 N ATOM 140 CA PRO A 13 5.789 -5.763 3.674 1.00 0.00 C ATOM 141 C PRO A 13 6.176 -4.300 3.823 1.00 0.00 C ATOM 142 O PRO A 13 6.988 -3.771 3.061 1.00 0.00 O ATOM 143 CB PRO A 13 6.968 -6.677 4.036 1.00 0.00 C ATOM 144 CG PRO A 13 7.517 -7.148 2.732 1.00 0.00 C ATOM 145 CD PRO A 13 6.362 -7.168 1.774 1.00 0.00 C ATOM 0 HA PRO A 13 4.927 -5.897 4.328 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.723 -6.137 4.608 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.641 -7.516 4.651 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.305 -6.483 2.378 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.958 -8.140 2.831 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.682 -6.958 0.753 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.868 -8.139 1.759 1.00 0.00 H new ATOM 153 N GLY A 14 5.575 -3.652 4.806 1.00 0.00 N ATOM 154 CA GLY A 14 5.847 -2.257 5.046 1.00 0.00 C ATOM 155 C GLY A 14 4.860 -1.355 4.348 1.00 0.00 C ATOM 156 O GLY A 14 4.824 -0.150 4.597 1.00 0.00 O ATOM 0 H GLY A 14 4.900 -4.072 5.445 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.819 -2.062 6.118 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.855 -2.022 4.706 1.00 0.00 H new ATOM 160 N CYS A 15 4.052 -1.931 3.475 1.00 0.00 N ATOM 161 CA CYS A 15 3.064 -1.152 2.755 1.00 0.00 C ATOM 162 C CYS A 15 1.753 -1.106 3.530 1.00 0.00 C ATOM 163 O CYS A 15 1.105 -2.128 3.749 1.00 0.00 O ATOM 164 CB CYS A 15 2.858 -1.718 1.350 1.00 0.00 C ATOM 165 SG CYS A 15 4.410 -1.889 0.408 1.00 0.00 S ATOM 0 H CYS A 15 4.061 -2.926 3.250 1.00 0.00 H new ATOM 0 HA CYS A 15 3.429 -0.130 2.655 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.377 -2.693 1.425 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.177 -1.069 0.800 1.00 0.00 H new ATOM 170 N THR A 16 1.377 0.091 3.946 1.00 0.00 N ATOM 171 CA THR A 16 0.153 0.303 4.699 1.00 0.00 C ATOM 172 C THR A 16 -1.009 0.584 3.759 1.00 0.00 C ATOM 173 O THR A 16 -0.900 1.395 2.837 1.00 0.00 O ATOM 174 CB THR A 16 0.308 1.469 5.690 1.00 0.00 C ATOM 175 OG1 THR A 16 1.673 1.552 6.125 1.00 0.00 O ATOM 176 CG2 THR A 16 -0.597 1.274 6.898 1.00 0.00 C ATOM 0 H THR A 16 1.911 0.942 3.772 1.00 0.00 H new ATOM 0 HA THR A 16 -0.052 -0.608 5.262 1.00 0.00 H new ATOM 0 HB THR A 16 0.023 2.392 5.186 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.771 2.296 6.755 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.471 2.110 7.586 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.636 1.227 6.571 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.333 0.345 7.404 1.00 0.00 H new ATOM 184 N CYS A 17 -2.107 -0.106 3.992 1.00 0.00 N ATOM 185 CA CYS A 17 -3.293 0.035 3.170 1.00 0.00 C ATOM 186 C CYS A 17 -4.028 1.341 3.451 1.00 0.00 C ATOM 187 O CYS A 17 -4.391 1.638 4.588 1.00 0.00 O ATOM 188 CB CYS A 17 -4.215 -1.156 3.410 1.00 0.00 C ATOM 189 SG CYS A 17 -5.753 -1.127 2.428 1.00 0.00 S ATOM 0 H CYS A 17 -2.203 -0.778 4.753 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.984 0.060 2.125 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.671 -2.073 3.184 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.474 -1.192 4.468 1.00 0.00 H new ATOM 194 N SER A 18 -4.247 2.103 2.392 1.00 0.00 N ATOM 195 CA SER A 18 -4.944 3.370 2.466 1.00 0.00 C ATOM 196 C SER A 18 -5.641 3.617 1.133 1.00 0.00 C ATOM 197 O SER A 18 -5.003 3.592 0.082 1.00 0.00 O ATOM 198 CB SER A 18 -3.964 4.505 2.783 1.00 0.00 C ATOM 199 OG SER A 18 -4.646 5.726 3.017 1.00 0.00 O ATOM 0 H SER A 18 -3.942 1.855 1.451 1.00 0.00 H new ATOM 0 HA SER A 18 -5.683 3.339 3.267 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.372 4.243 3.660 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.267 4.629 1.954 1.00 0.00 H new ATOM 0 HG SER A 18 -3.995 6.431 3.218 1.00 0.00 H new ATOM 205 N TRP A 19 -6.953 3.823 1.181 1.00 0.00 N ATOM 206 CA TRP A 19 -7.753 4.048 -0.024 1.00 0.00 C ATOM 207 C TRP A 19 -7.620 2.853 -0.979 1.00 0.00 C ATOM 208 O TRP A 19 -7.565 3.013 -2.204 1.00 0.00 O ATOM 209 CB TRP A 19 -7.332 5.355 -0.718 1.00 0.00 C ATOM 210 CG TRP A 19 -8.306 5.833 -1.757 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.654 6.000 -1.605 1.00 0.00 C ATOM 212 CD2 TRP A 19 -8.006 6.200 -3.110 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.209 6.451 -2.778 1.00 0.00 N ATOM 214 CE2 TRP A 19 -9.218 6.583 -3.716 1.00 0.00 C ATOM 215 CE3 TRP A 19 -6.831 6.246 -3.866 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -9.286 7.005 -5.043 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -6.899 6.665 -5.181 1.00 0.00 C ATOM 218 CH2 TRP A 19 -8.119 7.039 -5.757 1.00 0.00 C ATOM 0 H TRP A 19 -7.491 3.839 2.047 1.00 0.00 H new ATOM 0 HA TRP A 19 -8.800 4.143 0.264 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -7.210 6.132 0.036 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -6.359 5.209 -1.186 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -10.203 5.806 -0.695 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -11.197 6.654 -2.927 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -5.886 5.959 -3.430 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -10.225 7.294 -5.491 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -5.997 6.705 -5.774 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -8.140 7.361 -6.788 1.00 0.00 H new ATOM 229 N ASP A 20 -7.571 1.652 -0.395 1.00 0.00 N ATOM 230 CA ASP A 20 -7.454 0.400 -1.156 1.00 0.00 C ATOM 231 C ASP A 20 -6.087 0.293 -1.861 1.00 0.00 C ATOM 232 O ASP A 20 -5.826 -0.622 -2.635 1.00 0.00 O ATOM 233 CB ASP A 20 -8.646 0.293 -2.135 1.00 0.00 C ATOM 234 CG ASP A 20 -8.581 -0.873 -3.107 1.00 0.00 C ATOM 235 OD1 ASP A 20 -7.999 -0.699 -4.204 1.00 0.00 O ATOM 236 OD2 ASP A 20 -9.126 -1.944 -2.786 1.00 0.00 O ATOM 0 H ASP A 20 -7.611 1.518 0.615 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.497 -0.449 -0.474 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -9.566 0.211 -1.555 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -8.711 1.219 -2.707 1.00 0.00 H new ATOM 241 N LYS A 21 -5.193 1.216 -1.549 1.00 0.00 N ATOM 242 CA LYS A 21 -3.851 1.211 -2.125 1.00 0.00 C ATOM 243 C LYS A 21 -2.814 1.071 -1.020 1.00 0.00 C ATOM 244 O LYS A 21 -2.972 1.631 0.060 1.00 0.00 O ATOM 245 CB LYS A 21 -3.597 2.502 -2.907 1.00 0.00 C ATOM 246 CG LYS A 21 -4.743 2.895 -3.826 1.00 0.00 C ATOM 247 CD LYS A 21 -4.930 1.890 -4.949 1.00 0.00 C ATOM 248 CE LYS A 21 -6.270 2.075 -5.642 1.00 0.00 C ATOM 249 NZ LYS A 21 -7.407 1.740 -4.746 1.00 0.00 N ATOM 0 H LYS A 21 -5.369 1.982 -0.899 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.771 0.365 -2.808 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.413 3.313 -2.202 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.691 2.384 -3.501 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.664 2.971 -3.248 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.550 3.881 -4.248 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.125 2.000 -5.675 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.862 0.878 -4.549 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.365 3.107 -5.979 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.310 1.445 -6.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.296 1.780 -5.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.277 0.782 -4.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.445 2.423 -3.963 1.00 0.00 H new ATOM 263 N CYS A 22 -1.757 0.327 -1.277 1.00 0.00 N ATOM 264 CA CYS A 22 -0.722 0.141 -0.272 1.00 0.00 C ATOM 265 C CYS A 22 0.352 1.217 -0.388 1.00 0.00 C ATOM 266 O CYS A 22 1.176 1.211 -1.308 1.00 0.00 O ATOM 267 CB CYS A 22 -0.120 -1.258 -0.372 1.00 0.00 C ATOM 268 SG CYS A 22 -1.366 -2.580 -0.289 1.00 0.00 S ATOM 0 H CYS A 22 -1.590 -0.154 -2.161 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.180 0.239 0.712 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.430 -1.344 -1.309 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.601 -1.395 0.434 1.00 0.00 H new ATOM 273 N THR A 23 0.327 2.143 0.556 1.00 0.00 N ATOM 274 CA THR A 23 1.275 3.242 0.596 1.00 0.00 C ATOM 275 C THR A 23 2.437 2.925 1.530 1.00 0.00 C ATOM 276 O THR A 23 2.357 2.014 2.350 1.00 0.00 O ATOM 277 CB THR A 23 0.595 4.546 1.058 1.00 0.00 C ATOM 278 OG1 THR A 23 -0.078 4.335 2.307 1.00 0.00 O ATOM 279 CG2 THR A 23 -0.403 5.034 0.018 1.00 0.00 C ATOM 0 H THR A 23 -0.352 2.153 1.317 1.00 0.00 H new ATOM 0 HA THR A 23 1.655 3.378 -0.417 1.00 0.00 H new ATOM 0 HB THR A 23 1.367 5.305 1.185 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.506 5.169 2.593 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.870 5.955 0.366 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.115 5.223 -0.923 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.169 4.274 -0.136 1.00 0.00 H new ATOM 287 N ARG A 24 3.505 3.687 1.408 1.00 0.00 N ATOM 288 CA ARG A 24 4.674 3.508 2.242 1.00 0.00 C ATOM 289 C ARG A 24 5.363 4.854 2.405 1.00 0.00 C ATOM 290 O ARG A 24 5.449 5.619 1.452 1.00 0.00 O ATOM 291 CB ARG A 24 5.618 2.471 1.621 1.00 0.00 C ATOM 292 CG ARG A 24 6.699 1.976 2.571 1.00 0.00 C ATOM 293 CD ARG A 24 7.297 0.658 2.096 1.00 0.00 C ATOM 294 NE ARG A 24 8.004 0.785 0.816 1.00 0.00 N ATOM 295 CZ ARG A 24 9.216 1.330 0.675 1.00 0.00 C ATOM 296 NH1 ARG A 24 9.889 1.759 1.741 1.00 0.00 N ATOM 297 NH2 ARG A 24 9.766 1.421 -0.531 1.00 0.00 N ATOM 0 H ARG A 24 3.586 4.445 0.730 1.00 0.00 H new ATOM 0 HA ARG A 24 4.381 3.135 3.223 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.031 1.619 1.278 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.092 2.906 0.741 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.486 2.726 2.651 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.278 1.848 3.568 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.987 0.284 2.852 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.502 -0.081 1.996 1.00 0.00 H new ATOM 0 HE ARG A 24 7.539 0.434 -0.021 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.480 1.672 2.671 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.814 2.174 1.627 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.263 1.075 -1.348 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.691 1.837 -0.640 1.00 0.00 H new ATOM 311 N ASN A 25 5.808 5.150 3.619 1.00 0.00 N ATOM 312 CA ASN A 25 6.464 6.427 3.927 1.00 0.00 C ATOM 313 C ASN A 25 5.525 7.600 3.626 1.00 0.00 C ATOM 314 O ASN A 25 5.956 8.698 3.289 1.00 0.00 O ATOM 315 CB ASN A 25 7.777 6.575 3.143 1.00 0.00 C ATOM 316 CG ASN A 25 8.810 7.420 3.878 1.00 0.00 C ATOM 317 OD1 ASN A 25 8.546 8.548 4.277 1.00 0.00 O ATOM 318 ND2 ASN A 25 10.004 6.873 4.056 1.00 0.00 N ATOM 0 H ASN A 25 5.728 4.521 4.418 1.00 0.00 H new ATOM 0 HA ASN A 25 6.702 6.436 4.991 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.193 5.586 2.950 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.567 7.027 2.174 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.737 7.394 4.538 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.190 5.931 3.711 1.00 0.00 H new ATOM 325 N GLY A 26 4.231 7.353 3.780 1.00 0.00 N ATOM 326 CA GLY A 26 3.236 8.384 3.556 1.00 0.00 C ATOM 327 C GLY A 26 2.835 8.588 2.099 1.00 0.00 C ATOM 328 O GLY A 26 2.121 9.543 1.796 1.00 0.00 O ATOM 0 H GLY A 26 3.850 6.449 4.059 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.344 8.138 4.131 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.618 9.327 3.947 1.00 0.00 H new ATOM 332 N LEU A 27 3.252 7.705 1.190 1.00 0.00 N ATOM 333 CA LEU A 27 2.868 7.856 -0.216 1.00 0.00 C ATOM 334 C LEU A 27 2.962 6.520 -0.959 1.00 0.00 C ATOM 335 O LEU A 27 3.661 5.610 -0.526 1.00 0.00 O ATOM 336 CB LEU A 27 3.658 9.003 -0.919 1.00 0.00 C ATOM 337 CG LEU A 27 5.152 8.805 -1.256 1.00 0.00 C ATOM 338 CD1 LEU A 27 5.940 8.242 -0.086 1.00 0.00 C ATOM 339 CD2 LEU A 27 5.325 7.950 -2.505 1.00 0.00 C ATOM 0 H LEU A 27 3.841 6.897 1.393 1.00 0.00 H new ATOM 0 HA LEU A 27 1.821 8.159 -0.246 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.141 9.231 -1.851 1.00 0.00 H new ATOM 0 HB3 LEU A 27 3.581 9.887 -0.287 1.00 0.00 H new ATOM 0 HG LEU A 27 5.564 9.793 -1.463 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.984 8.122 -0.375 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.874 8.926 0.760 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.528 7.273 0.198 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.387 7.828 -2.718 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.873 6.972 -2.342 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.839 8.438 -3.350 1.00 0.00 H new ATOM 351 N PRO A 28 2.205 6.363 -2.059 1.00 0.00 N ATOM 352 CA PRO A 28 2.164 5.114 -2.838 1.00 0.00 C ATOM 353 C PRO A 28 3.495 4.738 -3.500 1.00 0.00 C ATOM 354 O PRO A 28 3.685 4.947 -4.695 1.00 0.00 O ATOM 355 CB PRO A 28 1.096 5.384 -3.905 1.00 0.00 C ATOM 356 CG PRO A 28 1.000 6.867 -3.991 1.00 0.00 C ATOM 357 CD PRO A 28 1.287 7.377 -2.609 1.00 0.00 C ATOM 0 HA PRO A 28 1.947 4.267 -2.187 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.379 4.951 -4.864 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.139 4.943 -3.626 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.716 7.264 -4.711 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.009 7.176 -4.324 1.00 0.00 H new ATOM 0 HD2 PRO A 28 1.746 8.365 -2.632 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.378 7.462 -2.014 1.00 0.00 H new ATOM 365 N VAL A 29 4.403 4.162 -2.718 1.00 0.00 N ATOM 366 CA VAL A 29 5.698 3.733 -3.236 1.00 0.00 C ATOM 367 C VAL A 29 5.586 2.309 -3.762 1.00 0.00 C ATOM 368 O VAL A 29 6.226 1.936 -4.742 1.00 0.00 O ATOM 369 CB VAL A 29 6.804 3.766 -2.154 1.00 0.00 C ATOM 370 CG1 VAL A 29 8.159 3.424 -2.755 1.00 0.00 C ATOM 371 CG2 VAL A 29 6.860 5.117 -1.468 1.00 0.00 C ATOM 0 H VAL A 29 4.266 3.982 -1.723 1.00 0.00 H new ATOM 0 HA VAL A 29 5.974 4.428 -4.029 1.00 0.00 H new ATOM 0 HB VAL A 29 6.556 3.014 -1.405 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.921 3.454 -1.976 1.00 0.00 H new ATOM 0 HG12 VAL A 29 8.123 2.425 -3.189 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.406 4.148 -3.531 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.646 5.109 -0.713 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.072 5.891 -2.206 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.902 5.323 -0.991 1.00 0.00 H new