USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 185 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+ 150:sc= 0.571 (180deg=0.227) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 1.14 K(o=1.1,f=-0.021) USER MOD Single : A 12 THR OG1 : rot 96:sc= 0.219 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.00544 USER MOD Single : A 18 SER OG : rot 180:sc= 0.331 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.19 X(o=-0.19,f=-0.21) USER MOD Single : A 21 LYS NZ :NH3+ -108:sc= 1.27 (180deg=-0.25) USER MOD Single : A 23 THR OG1 : rot 31:sc= 0.14 USER MOD Single : A 25 ASN : amide:sc= 0 K(o=0,f=0.59) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.362 0.097 -4.486 1.00 0.00 N ATOM 2 CA CYS A 1 3.108 -1.269 -4.065 1.00 0.00 C ATOM 3 C CYS A 1 2.020 -1.907 -4.922 1.00 0.00 C ATOM 4 O CYS A 1 2.100 -3.076 -5.288 1.00 0.00 O ATOM 5 CB CYS A 1 2.711 -1.271 -2.600 1.00 0.00 C ATOM 6 SG CYS A 1 3.850 -0.313 -1.546 1.00 0.00 S ATOM 0 H3 CYS A 1 3.673 0.660 -3.669 1.00 0.00 H new ATOM 0 HA CYS A 1 4.015 -1.860 -4.193 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.705 -0.862 -2.502 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.673 -2.300 -2.242 1.00 0.00 H new ATOM 11 N GLY A 2 1.009 -1.117 -5.249 1.00 0.00 N ATOM 12 CA GLY A 2 -0.081 -1.594 -6.082 1.00 0.00 C ATOM 13 C GLY A 2 -1.136 -2.380 -5.322 1.00 0.00 C ATOM 14 O GLY A 2 -2.325 -2.312 -5.661 1.00 0.00 O ATOM 0 H GLY A 2 0.922 -0.146 -4.951 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.556 -0.741 -6.566 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.327 -2.223 -6.873 1.00 0.00 H new ATOM 18 N GLU A 3 -0.706 -3.135 -4.316 1.00 0.00 N ATOM 19 CA GLU A 3 -1.605 -3.958 -3.507 1.00 0.00 C ATOM 20 C GLU A 3 -2.673 -3.126 -2.805 1.00 0.00 C ATOM 21 O GLU A 3 -2.636 -1.892 -2.812 1.00 0.00 O ATOM 22 CB GLU A 3 -0.823 -4.733 -2.459 1.00 0.00 C ATOM 23 CG GLU A 3 0.275 -5.616 -3.021 1.00 0.00 C ATOM 24 CD GLU A 3 0.949 -6.435 -1.942 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.380 -5.844 -0.928 1.00 0.00 O ATOM 26 OE2 GLU A 3 1.055 -7.665 -2.101 1.00 0.00 O ATOM 0 H GLU A 3 0.273 -3.195 -4.037 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.098 -4.646 -4.193 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.380 -4.026 -1.757 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.516 -5.354 -1.891 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.145 -6.283 -3.774 1.00 0.00 H new ATOM 0 HG3 GLU A 3 1.018 -4.996 -3.523 1.00 0.00 H new ATOM 33 N THR A 4 -3.612 -3.824 -2.183 1.00 0.00 N ATOM 34 CA THR A 4 -4.694 -3.189 -1.447 1.00 0.00 C ATOM 35 C THR A 4 -4.664 -3.649 0.007 1.00 0.00 C ATOM 36 O THR A 4 -3.826 -4.467 0.390 1.00 0.00 O ATOM 37 CB THR A 4 -6.056 -3.556 -2.055 1.00 0.00 C ATOM 38 OG1 THR A 4 -5.889 -3.872 -3.444 1.00 0.00 O ATOM 39 CG2 THR A 4 -7.051 -2.416 -1.911 1.00 0.00 C ATOM 0 H THR A 4 -3.645 -4.843 -2.174 1.00 0.00 H new ATOM 0 HA THR A 4 -4.558 -2.109 -1.504 1.00 0.00 H new ATOM 0 HB THR A 4 -6.448 -4.420 -1.518 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.757 -4.108 -3.832 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.005 -2.708 -2.351 1.00 0.00 H new ATOM 0 HG22 THR A 4 -7.193 -2.189 -0.855 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.670 -1.533 -2.424 1.00 0.00 H new ATOM 47 N CYS A 5 -5.586 -3.144 0.804 1.00 0.00 N ATOM 48 CA CYS A 5 -5.663 -3.520 2.207 1.00 0.00 C ATOM 49 C CYS A 5 -7.043 -4.051 2.559 1.00 0.00 C ATOM 50 O CYS A 5 -8.048 -3.349 2.444 1.00 0.00 O ATOM 51 CB CYS A 5 -5.271 -2.348 3.109 1.00 0.00 C ATOM 52 SG CYS A 5 -5.631 -0.696 2.438 1.00 0.00 S ATOM 0 H CYS A 5 -6.293 -2.472 0.506 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.949 -4.325 2.378 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.789 -2.456 4.062 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.203 -2.413 3.317 1.00 0.00 H new ATOM 57 N VAL A 6 -7.076 -5.304 2.993 1.00 0.00 N ATOM 58 CA VAL A 6 -8.316 -5.971 3.370 1.00 0.00 C ATOM 59 C VAL A 6 -8.602 -5.735 4.847 1.00 0.00 C ATOM 60 O VAL A 6 -8.771 -6.665 5.632 1.00 0.00 O ATOM 61 CB VAL A 6 -8.259 -7.489 3.078 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.652 -8.104 3.128 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.605 -7.755 1.729 1.00 0.00 C ATOM 0 H VAL A 6 -6.245 -5.887 3.094 1.00 0.00 H new ATOM 0 HA VAL A 6 -9.121 -5.547 2.769 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.651 -7.958 3.852 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.586 -9.172 2.919 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.081 -7.954 4.119 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.287 -7.627 2.382 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.576 -8.829 1.544 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.181 -7.267 0.943 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.589 -7.360 1.733 1.00 0.00 H new ATOM 73 N GLY A 7 -8.627 -4.471 5.213 1.00 0.00 N ATOM 74 CA GLY A 7 -8.871 -4.099 6.590 1.00 0.00 C ATOM 75 C GLY A 7 -7.693 -3.363 7.178 1.00 0.00 C ATOM 76 O GLY A 7 -7.299 -3.607 8.316 1.00 0.00 O ATOM 0 H GLY A 7 -8.482 -3.686 4.578 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.760 -3.471 6.647 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.075 -4.993 7.179 1.00 0.00 H new ATOM 80 N GLY A 8 -7.129 -2.457 6.390 1.00 0.00 N ATOM 81 CA GLY A 8 -5.990 -1.683 6.836 1.00 0.00 C ATOM 82 C GLY A 8 -4.733 -2.517 6.975 1.00 0.00 C ATOM 83 O GLY A 8 -3.875 -2.223 7.806 1.00 0.00 O ATOM 0 H GLY A 8 -7.444 -2.244 5.443 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.807 -0.873 6.129 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.223 -1.222 7.796 1.00 0.00 H new ATOM 87 N THR A 9 -4.607 -3.546 6.150 1.00 0.00 N ATOM 88 CA THR A 9 -3.437 -4.404 6.181 1.00 0.00 C ATOM 89 C THR A 9 -2.905 -4.607 4.779 1.00 0.00 C ATOM 90 O THR A 9 -3.671 -4.769 3.835 1.00 0.00 O ATOM 91 CB THR A 9 -3.742 -5.771 6.805 1.00 0.00 C ATOM 92 OG1 THR A 9 -4.966 -6.293 6.268 1.00 0.00 O ATOM 93 CG2 THR A 9 -3.841 -5.677 8.322 1.00 0.00 C ATOM 0 H THR A 9 -5.303 -3.805 5.451 1.00 0.00 H new ATOM 0 HA THR A 9 -2.690 -3.907 6.800 1.00 0.00 H new ATOM 0 HB THR A 9 -2.921 -6.444 6.560 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.153 -7.167 6.670 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.058 -6.662 8.734 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.896 -5.315 8.727 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.640 -4.987 8.592 1.00 0.00 H new ATOM 101 N CYS A 10 -1.600 -4.588 4.647 1.00 0.00 N ATOM 102 CA CYS A 10 -0.972 -4.754 3.355 1.00 0.00 C ATOM 103 C CYS A 10 0.095 -5.841 3.409 1.00 0.00 C ATOM 104 O CYS A 10 0.792 -5.986 4.415 1.00 0.00 O ATOM 105 CB CYS A 10 -0.400 -3.413 2.894 1.00 0.00 C ATOM 106 SG CYS A 10 -1.665 -2.240 2.328 1.00 0.00 S ATOM 0 H CYS A 10 -0.949 -4.459 5.421 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.715 -5.078 2.626 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.159 -2.964 3.715 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.309 -3.589 2.085 1.00 0.00 H new ATOM 111 N ASN A 11 0.174 -6.623 2.340 1.00 0.00 N ATOM 112 CA ASN A 11 1.110 -7.740 2.245 1.00 0.00 C ATOM 113 C ASN A 11 2.568 -7.291 2.205 1.00 0.00 C ATOM 114 O ASN A 11 3.376 -7.721 3.030 1.00 0.00 O ATOM 115 CB ASN A 11 0.774 -8.582 1.008 1.00 0.00 C ATOM 116 CG ASN A 11 1.839 -9.607 0.670 1.00 0.00 C ATOM 117 OD1 ASN A 11 2.185 -10.463 1.484 1.00 0.00 O ATOM 118 ND2 ASN A 11 2.352 -9.535 -0.548 1.00 0.00 N ATOM 0 H ASN A 11 -0.409 -6.502 1.512 1.00 0.00 H new ATOM 0 HA ASN A 11 0.998 -8.340 3.148 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.174 -9.095 1.173 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.634 -7.920 0.154 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.062 -10.205 -0.843 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.037 -8.809 -1.192 1.00 0.00 H new ATOM 125 N THR A 12 2.903 -6.450 1.244 1.00 0.00 N ATOM 126 CA THR A 12 4.273 -5.970 1.096 1.00 0.00 C ATOM 127 C THR A 12 4.721 -5.160 2.315 1.00 0.00 C ATOM 128 O THR A 12 4.147 -4.111 2.633 1.00 0.00 O ATOM 129 CB THR A 12 4.439 -5.119 -0.172 1.00 0.00 C ATOM 130 OG1 THR A 12 3.968 -5.844 -1.313 1.00 0.00 O ATOM 131 CG2 THR A 12 5.897 -4.734 -0.388 1.00 0.00 C ATOM 0 H THR A 12 2.249 -6.083 0.553 1.00 0.00 H new ATOM 0 HA THR A 12 4.904 -6.855 1.011 1.00 0.00 H new ATOM 0 HB THR A 12 3.853 -4.209 -0.044 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.042 -5.587 -1.505 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.984 -4.132 -1.293 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.252 -4.158 0.467 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.500 -5.636 -0.493 1.00 0.00 H new ATOM 139 N PRO A 13 5.770 -5.638 3.007 1.00 0.00 N ATOM 140 CA PRO A 13 6.310 -4.964 4.184 1.00 0.00 C ATOM 141 C PRO A 13 6.781 -3.558 3.848 1.00 0.00 C ATOM 142 O PRO A 13 7.514 -3.349 2.879 1.00 0.00 O ATOM 143 CB PRO A 13 7.493 -5.838 4.609 1.00 0.00 C ATOM 144 CG PRO A 13 7.253 -7.160 3.961 1.00 0.00 C ATOM 145 CD PRO A 13 6.511 -6.869 2.689 1.00 0.00 C ATOM 0 HA PRO A 13 5.563 -4.851 4.970 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.439 -5.406 4.284 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.542 -5.934 5.694 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.194 -7.670 3.756 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.671 -7.813 4.611 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.191 -6.724 1.850 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.840 -7.684 2.418 1.00 0.00 H new ATOM 153 N GLY A 14 6.341 -2.596 4.636 1.00 0.00 N ATOM 154 CA GLY A 14 6.711 -1.221 4.391 1.00 0.00 C ATOM 155 C GLY A 14 5.603 -0.461 3.695 1.00 0.00 C ATOM 156 O GLY A 14 5.581 0.771 3.714 1.00 0.00 O ATOM 0 H GLY A 14 5.733 -2.741 5.442 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.949 -0.734 5.337 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.613 -1.190 3.781 1.00 0.00 H new ATOM 160 N CYS A 15 4.678 -1.189 3.080 1.00 0.00 N ATOM 161 CA CYS A 15 3.569 -0.555 2.387 1.00 0.00 C ATOM 162 C CYS A 15 2.395 -0.335 3.331 1.00 0.00 C ATOM 163 O CYS A 15 1.675 -1.268 3.677 1.00 0.00 O ATOM 164 CB CYS A 15 3.120 -1.390 1.185 1.00 0.00 C ATOM 165 SG CYS A 15 4.401 -1.611 -0.089 1.00 0.00 S ATOM 0 H CYS A 15 4.675 -2.209 3.048 1.00 0.00 H new ATOM 0 HA CYS A 15 3.917 0.413 2.027 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.800 -2.371 1.537 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.250 -0.915 0.731 1.00 0.00 H new ATOM 170 N THR A 16 2.204 0.910 3.727 1.00 0.00 N ATOM 171 CA THR A 16 1.115 1.277 4.607 1.00 0.00 C ATOM 172 C THR A 16 -0.178 1.362 3.805 1.00 0.00 C ATOM 173 O THR A 16 -0.172 1.837 2.666 1.00 0.00 O ATOM 174 CB THR A 16 1.387 2.636 5.277 1.00 0.00 C ATOM 175 OG1 THR A 16 2.800 2.819 5.447 1.00 0.00 O ATOM 176 CG2 THR A 16 0.698 2.717 6.631 1.00 0.00 C ATOM 0 H THR A 16 2.798 1.691 3.448 1.00 0.00 H new ATOM 0 HA THR A 16 1.026 0.517 5.383 1.00 0.00 H new ATOM 0 HB THR A 16 0.989 3.422 4.635 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.969 3.686 5.872 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.904 3.686 7.087 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.378 2.599 6.500 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.074 1.925 7.278 1.00 0.00 H new ATOM 184 N CYS A 17 -1.271 0.897 4.390 1.00 0.00 N ATOM 185 CA CYS A 17 -2.561 0.930 3.716 1.00 0.00 C ATOM 186 C CYS A 17 -2.990 2.372 3.454 1.00 0.00 C ATOM 187 O CYS A 17 -2.934 3.216 4.350 1.00 0.00 O ATOM 188 CB CYS A 17 -3.623 0.216 4.558 1.00 0.00 C ATOM 189 SG CYS A 17 -5.350 0.520 4.041 1.00 0.00 S ATOM 0 H CYS A 17 -1.292 0.494 5.327 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.461 0.413 2.762 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.432 -0.857 4.523 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.510 0.526 5.597 1.00 0.00 H new ATOM 194 N SER A 18 -3.416 2.645 2.234 1.00 0.00 N ATOM 195 CA SER A 18 -3.863 3.972 1.854 1.00 0.00 C ATOM 196 C SER A 18 -5.114 3.838 0.987 1.00 0.00 C ATOM 197 O SER A 18 -5.690 2.754 0.925 1.00 0.00 O ATOM 198 CB SER A 18 -2.750 4.722 1.110 1.00 0.00 C ATOM 199 OG SER A 18 -3.050 6.104 0.972 1.00 0.00 O ATOM 0 H SER A 18 -3.462 1.957 1.483 1.00 0.00 H new ATOM 0 HA SER A 18 -4.105 4.551 2.745 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.810 4.606 1.649 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.609 4.280 0.124 1.00 0.00 H new ATOM 0 HG SER A 18 -2.320 6.551 0.495 1.00 0.00 H new ATOM 205 N LYS A 19 -5.516 4.936 0.343 1.00 0.00 N ATOM 206 CA LYS A 19 -6.715 4.987 -0.516 1.00 0.00 C ATOM 207 C LYS A 19 -6.816 3.813 -1.496 1.00 0.00 C ATOM 208 O LYS A 19 -6.450 3.934 -2.666 1.00 0.00 O ATOM 209 CB LYS A 19 -6.736 6.304 -1.295 1.00 0.00 C ATOM 210 CG LYS A 19 -6.773 7.540 -0.409 1.00 0.00 C ATOM 211 CD LYS A 19 -6.771 8.816 -1.235 1.00 0.00 C ATOM 212 CE LYS A 19 -6.806 10.052 -0.351 1.00 0.00 C ATOM 213 NZ LYS A 19 -6.792 11.308 -1.151 1.00 0.00 N ATOM 0 H LYS A 19 -5.019 5.825 0.399 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.576 4.916 0.149 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.854 6.352 -1.933 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.606 6.313 -1.952 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.664 7.513 0.219 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.912 7.536 0.259 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.881 8.842 -1.864 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.633 8.820 -1.902 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.701 10.028 0.271 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.949 10.041 0.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.817 12.127 -0.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.926 11.344 -1.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.623 11.331 -1.775 1.00 0.00 H new ATOM 227 N ASN A 20 -7.318 2.682 -0.991 1.00 0.00 N ATOM 228 CA ASN A 20 -7.493 1.454 -1.767 1.00 0.00 C ATOM 229 C ASN A 20 -6.160 0.980 -2.357 1.00 0.00 C ATOM 230 O ASN A 20 -6.131 0.191 -3.303 1.00 0.00 O ATOM 231 CB ASN A 20 -8.535 1.677 -2.874 1.00 0.00 C ATOM 232 CG ASN A 20 -9.037 0.387 -3.496 1.00 0.00 C ATOM 233 OD1 ASN A 20 -9.537 -0.497 -2.805 1.00 0.00 O ATOM 234 ND2 ASN A 20 -8.928 0.279 -4.812 1.00 0.00 N ATOM 0 H ASN A 20 -7.617 2.594 -0.020 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.854 0.671 -1.100 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.381 2.226 -2.461 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -8.099 2.302 -3.653 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.265 -0.560 -5.285 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -8.507 1.034 -5.353 1.00 0.00 H new ATOM 241 N LYS A 21 -5.055 1.481 -1.804 1.00 0.00 N ATOM 242 CA LYS A 21 -3.726 1.129 -2.287 1.00 0.00 C ATOM 243 C LYS A 21 -2.687 1.190 -1.182 1.00 0.00 C ATOM 244 O LYS A 21 -2.738 2.055 -0.322 1.00 0.00 O ATOM 245 CB LYS A 21 -3.314 2.091 -3.395 1.00 0.00 C ATOM 246 CG LYS A 21 -4.131 1.926 -4.650 1.00 0.00 C ATOM 247 CD LYS A 21 -3.727 0.665 -5.393 1.00 0.00 C ATOM 248 CE LYS A 21 -4.766 0.251 -6.416 1.00 0.00 C ATOM 249 NZ LYS A 21 -4.518 -1.129 -6.917 1.00 0.00 N ATOM 0 H LYS A 21 -5.058 2.133 -1.020 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.774 0.106 -2.660 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.413 3.115 -3.035 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.261 1.936 -3.630 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.190 1.881 -4.397 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.994 2.794 -5.295 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.772 0.829 -5.892 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.579 -0.145 -4.679 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.759 0.304 -5.970 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.754 0.950 -7.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.168 -1.085 -7.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.808 -1.594 -6.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.404 -1.673 -6.890 1.00 0.00 H new ATOM 263 N CYS A 22 -1.730 0.285 -1.233 1.00 0.00 N ATOM 264 CA CYS A 22 -0.659 0.262 -0.254 1.00 0.00 C ATOM 265 C CYS A 22 0.477 1.155 -0.731 1.00 0.00 C ATOM 266 O CYS A 22 0.906 1.061 -1.884 1.00 0.00 O ATOM 267 CB CYS A 22 -0.160 -1.164 -0.046 1.00 0.00 C ATOM 268 SG CYS A 22 -1.491 -2.342 0.315 1.00 0.00 S ATOM 0 H CYS A 22 -1.671 -0.445 -1.942 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.035 0.634 0.699 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.372 -1.490 -0.940 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.558 -1.175 0.774 1.00 0.00 H new ATOM 273 N THR A 23 0.949 2.029 0.136 1.00 0.00 N ATOM 274 CA THR A 23 2.025 2.937 -0.219 1.00 0.00 C ATOM 275 C THR A 23 3.264 2.645 0.609 1.00 0.00 C ATOM 276 O THR A 23 3.188 2.501 1.825 1.00 0.00 O ATOM 277 CB THR A 23 1.617 4.405 -0.007 1.00 0.00 C ATOM 278 OG1 THR A 23 1.213 4.613 1.354 1.00 0.00 O ATOM 279 CG2 THR A 23 0.479 4.799 -0.936 1.00 0.00 C ATOM 0 H THR A 23 0.606 2.131 1.091 1.00 0.00 H new ATOM 0 HA THR A 23 2.242 2.781 -1.276 1.00 0.00 H new ATOM 0 HB THR A 23 2.482 5.028 -0.233 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.712 4.006 1.940 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.213 5.842 -0.763 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.794 4.672 -1.972 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.386 4.166 -0.740 1.00 0.00 H new ATOM 287 N ARG A 24 4.402 2.584 -0.049 1.00 0.00 N ATOM 288 CA ARG A 24 5.657 2.332 0.628 1.00 0.00 C ATOM 289 C ARG A 24 6.311 3.658 0.946 1.00 0.00 C ATOM 290 O ARG A 24 6.812 4.334 0.048 1.00 0.00 O ATOM 291 CB ARG A 24 6.570 1.468 -0.244 1.00 0.00 C ATOM 292 CG ARG A 24 7.850 1.031 0.447 1.00 0.00 C ATOM 293 CD ARG A 24 8.620 0.034 -0.404 1.00 0.00 C ATOM 294 NE ARG A 24 8.984 0.587 -1.710 1.00 0.00 N ATOM 295 CZ ARG A 24 9.547 -0.123 -2.689 1.00 0.00 C ATOM 296 NH1 ARG A 24 9.799 -1.416 -2.514 1.00 0.00 N ATOM 297 NH2 ARG A 24 9.851 0.462 -3.845 1.00 0.00 N ATOM 0 H ARG A 24 4.484 2.706 -1.058 1.00 0.00 H new ATOM 0 HA ARG A 24 5.475 1.788 1.555 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.020 0.582 -0.562 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.827 2.024 -1.145 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.474 1.902 0.646 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.611 0.582 1.411 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.523 -0.271 0.124 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.016 -0.862 -0.546 1.00 0.00 H new ATOM 0 HE ARG A 24 8.796 1.575 -1.882 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.562 -1.867 -1.630 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.230 -1.958 -3.263 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.654 1.453 -3.982 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.282 -0.081 -4.594 1.00 0.00 H new ATOM 311 N ASN A 25 6.256 4.041 2.216 1.00 0.00 N ATOM 312 CA ASN A 25 6.805 5.318 2.667 1.00 0.00 C ATOM 313 C ASN A 25 6.097 6.453 1.926 1.00 0.00 C ATOM 314 O ASN A 25 6.709 7.433 1.513 1.00 0.00 O ATOM 315 CB ASN A 25 8.322 5.381 2.440 1.00 0.00 C ATOM 316 CG ASN A 25 9.029 6.320 3.407 1.00 0.00 C ATOM 317 OD1 ASN A 25 8.700 7.496 3.515 1.00 0.00 O ATOM 318 ND2 ASN A 25 10.017 5.799 4.120 1.00 0.00 N ATOM 0 H ASN A 25 5.834 3.482 2.958 1.00 0.00 H new ATOM 0 HA ASN A 25 6.635 5.421 3.739 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.741 4.380 2.542 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.518 5.706 1.418 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.529 6.381 4.783 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.265 4.816 4.006 1.00 0.00 H new ATOM 325 N GLY A 26 4.786 6.292 1.756 1.00 0.00 N ATOM 326 CA GLY A 26 3.993 7.291 1.065 1.00 0.00 C ATOM 327 C GLY A 26 3.976 7.120 -0.447 1.00 0.00 C ATOM 328 O GLY A 26 3.194 7.773 -1.133 1.00 0.00 O ATOM 0 H GLY A 26 4.259 5.484 2.087 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.970 7.251 1.438 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.382 8.281 1.306 1.00 0.00 H new ATOM 332 N LEU A 27 4.835 6.255 -0.977 1.00 0.00 N ATOM 333 CA LEU A 27 4.895 6.040 -2.418 1.00 0.00 C ATOM 334 C LEU A 27 3.965 4.900 -2.837 1.00 0.00 C ATOM 335 O LEU A 27 4.185 3.742 -2.475 1.00 0.00 O ATOM 336 CB LEU A 27 6.335 5.744 -2.841 1.00 0.00 C ATOM 337 CG LEU A 27 6.619 5.910 -4.332 1.00 0.00 C ATOM 338 CD1 LEU A 27 6.380 7.349 -4.766 1.00 0.00 C ATOM 339 CD2 LEU A 27 8.043 5.485 -4.652 1.00 0.00 C ATOM 0 H LEU A 27 5.494 5.696 -0.435 1.00 0.00 H new ATOM 0 HA LEU A 27 4.560 6.948 -2.920 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.003 6.401 -2.284 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.579 4.722 -2.552 1.00 0.00 H new ATOM 0 HG LEU A 27 5.935 5.268 -4.886 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.588 7.447 -5.832 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.342 7.620 -4.572 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.039 8.012 -4.205 1.00 0.00 H new ATOM 0 HD21 LEU A 27 8.229 5.610 -5.719 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.742 6.102 -4.087 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.180 4.439 -4.380 1.00 0.00 H new ATOM 351 N PRO A 28 2.904 5.213 -3.600 1.00 0.00 N ATOM 352 CA PRO A 28 1.923 4.220 -4.061 1.00 0.00 C ATOM 353 C PRO A 28 2.432 3.355 -5.205 1.00 0.00 C ATOM 354 O PRO A 28 1.820 3.279 -6.270 1.00 0.00 O ATOM 355 CB PRO A 28 0.751 5.075 -4.524 1.00 0.00 C ATOM 356 CG PRO A 28 1.362 6.368 -4.944 1.00 0.00 C ATOM 357 CD PRO A 28 2.566 6.573 -4.063 1.00 0.00 C ATOM 0 HA PRO A 28 1.676 3.509 -3.272 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.219 4.603 -5.350 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.028 5.222 -3.722 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.650 6.339 -5.995 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.653 7.188 -4.830 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.392 7.024 -4.614 1.00 0.00 H new ATOM 0 HD3 PRO A 28 2.341 7.235 -3.227 1.00 0.00 H new ATOM 365 N VAL A 29 3.549 2.704 -4.974 1.00 0.00 N ATOM 366 CA VAL A 29 4.154 1.838 -5.975 1.00 0.00 C ATOM 367 C VAL A 29 3.934 0.368 -5.652 1.00 0.00 C ATOM 368 O VAL A 29 4.285 -0.505 -6.440 1.00 0.00 O ATOM 369 CB VAL A 29 5.665 2.104 -6.118 1.00 0.00 C ATOM 370 CG1 VAL A 29 5.910 3.449 -6.783 1.00 0.00 C ATOM 371 CG2 VAL A 29 6.356 2.038 -4.762 1.00 0.00 C ATOM 0 H VAL A 29 4.065 2.755 -4.096 1.00 0.00 H new ATOM 0 HA VAL A 29 3.662 2.071 -6.920 1.00 0.00 H new ATOM 0 HB VAL A 29 6.090 1.326 -6.752 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.983 3.619 -6.875 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.455 3.453 -7.774 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.468 4.240 -6.177 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.422 2.229 -4.887 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.928 2.790 -4.099 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.213 1.048 -4.329 1.00 0.00 H new TER 381 VAL A 29