USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 194 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 Single : A 1 VAL N :NH3+ 143:sc= -0.694 (180deg=-0.948) USER MOD Single : A 2 SER OG : rot 140:sc= 0.548 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot -86:sc= 1.3 USER MOD Single : A 12 THR OG1 : rot 108:sc= 0.714 USER MOD Single : A 13 GLN : amide:sc= -0.506 K(o=-0.51,f=-1.2) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc=-0.00561 K(o=-0.0056,f=-0.75) USER MOD Single : A 18 LYS NZ :NH3+ -162:sc= 0.214 (180deg=0.108) USER MOD Single : A 21 ASN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.394 1.328 -0.129 1.00 1.00 N ATOM 2 CA VAL A 1 2.242 0.937 -1.301 1.00 1.00 C ATOM 3 C VAL A 1 3.725 0.971 -0.906 1.00 1.00 C ATOM 4 O VAL A 1 4.130 1.720 -0.036 1.00 1.00 O ATOM 5 CB VAL A 1 2.005 1.904 -2.472 1.00 1.00 C ATOM 6 CG1 VAL A 1 0.585 1.719 -3.013 1.00 1.00 C ATOM 7 CG2 VAL A 1 2.187 3.352 -2.002 1.00 1.00 C ATOM 0 H1 VAL A 1 0.585 1.892 -0.459 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.048 0.472 0.350 1.00 1.00 H new ATOM 0 H3 VAL A 1 1.960 1.892 0.536 1.00 1.00 H new ATOM 0 HA VAL A 1 1.970 -0.073 -1.608 1.00 1.00 H new ATOM 0 HB VAL A 1 2.727 1.690 -3.260 1.00 1.00 H new ATOM 0 HG11 VAL A 1 0.420 2.406 -3.843 1.00 1.00 H new ATOM 0 HG12 VAL A 1 0.459 0.693 -3.360 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -0.136 1.926 -2.222 1.00 1.00 H new ATOM 0 HG21 VAL A 1 2.017 4.030 -2.838 1.00 1.00 H new ATOM 0 HG22 VAL A 1 1.473 3.569 -1.208 1.00 1.00 H new ATOM 0 HG23 VAL A 1 3.201 3.488 -1.625 1.00 1.00 H new ATOM 19 N SER A 2 4.535 0.162 -1.550 1.00 1.00 N ATOM 20 CA SER A 2 5.995 0.139 -1.230 1.00 1.00 C ATOM 21 C SER A 2 6.681 1.364 -1.844 1.00 1.00 C ATOM 22 O SER A 2 6.276 1.864 -2.880 1.00 1.00 O ATOM 23 CB SER A 2 6.627 -1.139 -1.794 1.00 1.00 C ATOM 24 OG SER A 2 7.932 -0.863 -2.311 1.00 1.00 O ATOM 0 H SER A 2 4.245 -0.484 -2.284 1.00 1.00 H new ATOM 0 HA SER A 2 6.124 0.160 -0.148 1.00 1.00 H new ATOM 0 HB2 SER A 2 6.691 -1.896 -1.013 1.00 1.00 H new ATOM 0 HB3 SER A 2 5.995 -1.547 -2.583 1.00 1.00 H new ATOM 0 HG SER A 2 8.538 -1.597 -2.079 1.00 1.00 H new ATOM 30 N CYS A 3 7.735 1.825 -1.221 1.00 1.00 N ATOM 31 CA CYS A 3 8.480 2.989 -1.757 1.00 1.00 C ATOM 32 C CYS A 3 9.857 2.513 -2.247 1.00 1.00 C ATOM 33 O CYS A 3 10.829 3.248 -2.217 1.00 1.00 O ATOM 34 CB CYS A 3 8.634 4.052 -0.667 1.00 1.00 C ATOM 35 SG CYS A 3 7.055 4.911 -0.442 1.00 1.00 S ATOM 0 H CYS A 3 8.110 1.437 -0.356 1.00 1.00 H new ATOM 0 HA CYS A 3 7.935 3.431 -2.591 1.00 1.00 H new ATOM 0 HB2 CYS A 3 8.945 3.588 0.269 1.00 1.00 H new ATOM 0 HB3 CYS A 3 9.412 4.763 -0.944 1.00 1.00 H new ATOM 40 N GLU A 4 9.933 1.285 -2.711 1.00 1.00 N ATOM 41 CA GLU A 4 11.222 0.742 -3.217 1.00 1.00 C ATOM 42 C GLU A 4 10.977 0.000 -4.534 1.00 1.00 C ATOM 43 O GLU A 4 11.483 0.388 -5.570 1.00 1.00 O ATOM 44 CB GLU A 4 11.824 -0.205 -2.182 1.00 1.00 C ATOM 45 CG GLU A 4 12.815 0.548 -1.294 1.00 1.00 C ATOM 46 CD GLU A 4 14.104 0.828 -2.075 1.00 1.00 C ATOM 47 OE1 GLU A 4 14.977 -0.022 -2.068 1.00 1.00 O ATOM 48 OE2 GLU A 4 14.198 1.891 -2.668 1.00 1.00 O ATOM 0 H GLU A 4 9.147 0.637 -2.758 1.00 1.00 H new ATOM 0 HA GLU A 4 11.921 1.560 -3.392 1.00 1.00 H new ATOM 0 HB2 GLU A 4 11.033 -0.638 -1.571 1.00 1.00 H new ATOM 0 HB3 GLU A 4 12.328 -1.031 -2.683 1.00 1.00 H new ATOM 0 HG2 GLU A 4 12.374 1.485 -0.955 1.00 1.00 H new ATOM 0 HG3 GLU A 4 13.039 -0.040 -0.404 1.00 1.00 H new ATOM 55 N ASP A 5 10.202 -1.050 -4.503 1.00 1.00 N ATOM 56 CA ASP A 5 9.911 -1.819 -5.752 1.00 1.00 C ATOM 57 C ASP A 5 9.060 -0.971 -6.711 1.00 1.00 C ATOM 58 O ASP A 5 9.184 -1.081 -7.916 1.00 1.00 O ATOM 59 CB ASP A 5 9.148 -3.101 -5.397 1.00 1.00 C ATOM 60 CG ASP A 5 9.313 -4.130 -6.521 1.00 1.00 C ATOM 61 OD1 ASP A 5 8.500 -4.121 -7.431 1.00 1.00 O ATOM 62 OD2 ASP A 5 10.251 -4.909 -6.453 1.00 1.00 O ATOM 0 H ASP A 5 9.754 -1.412 -3.661 1.00 1.00 H new ATOM 0 HA ASP A 5 10.853 -2.072 -6.239 1.00 1.00 H new ATOM 0 HB2 ASP A 5 9.522 -3.510 -4.459 1.00 1.00 H new ATOM 0 HB3 ASP A 5 8.092 -2.877 -5.248 1.00 1.00 H new ATOM 67 N CYS A 6 8.197 -0.133 -6.180 1.00 1.00 N ATOM 68 CA CYS A 6 7.325 0.716 -7.048 1.00 1.00 C ATOM 69 C CYS A 6 8.179 1.681 -7.898 1.00 1.00 C ATOM 70 O CYS A 6 8.046 1.695 -9.108 1.00 1.00 O ATOM 71 CB CYS A 6 6.352 1.517 -6.178 1.00 1.00 C ATOM 72 SG CYS A 6 4.705 1.471 -6.920 1.00 1.00 S ATOM 0 H CYS A 6 8.061 -0.003 -5.177 1.00 1.00 H new ATOM 0 HA CYS A 6 6.763 0.066 -7.718 1.00 1.00 H new ATOM 0 HB2 CYS A 6 6.321 1.101 -5.171 1.00 1.00 H new ATOM 0 HB3 CYS A 6 6.693 2.548 -6.087 1.00 1.00 H new ATOM 77 N PRO A 7 9.030 2.460 -7.250 1.00 1.00 N ATOM 78 CA PRO A 7 9.903 3.429 -7.946 1.00 1.00 C ATOM 79 C PRO A 7 11.020 2.715 -8.724 1.00 1.00 C ATOM 80 O PRO A 7 11.389 3.142 -9.804 1.00 1.00 O ATOM 81 CB PRO A 7 10.464 4.297 -6.815 1.00 1.00 C ATOM 82 CG PRO A 7 10.331 3.464 -5.523 1.00 1.00 C ATOM 83 CD PRO A 7 9.208 2.443 -5.780 1.00 1.00 C ATOM 0 HA PRO A 7 9.369 4.017 -8.693 1.00 1.00 H new ATOM 0 HB2 PRO A 7 11.505 4.557 -7.004 1.00 1.00 H new ATOM 0 HB3 PRO A 7 9.912 5.233 -6.733 1.00 1.00 H new ATOM 0 HG2 PRO A 7 11.268 2.960 -5.287 1.00 1.00 H new ATOM 0 HG3 PRO A 7 10.089 4.102 -4.673 1.00 1.00 H new ATOM 0 HD2 PRO A 7 9.483 1.450 -5.424 1.00 1.00 H new ATOM 0 HD3 PRO A 7 8.289 2.723 -5.264 1.00 1.00 H new ATOM 91 N GLU A 8 11.548 1.630 -8.200 1.00 1.00 N ATOM 92 CA GLU A 8 12.627 0.894 -8.932 1.00 1.00 C ATOM 93 C GLU A 8 12.046 0.304 -10.214 1.00 1.00 C ATOM 94 O GLU A 8 12.632 0.403 -11.281 1.00 1.00 O ATOM 95 CB GLU A 8 13.197 -0.220 -8.055 1.00 1.00 C ATOM 96 CG GLU A 8 14.522 0.225 -7.433 1.00 1.00 C ATOM 97 CD GLU A 8 14.290 0.693 -5.993 1.00 1.00 C ATOM 98 OE1 GLU A 8 14.018 1.870 -5.806 1.00 1.00 O ATOM 99 OE2 GLU A 8 14.388 -0.124 -5.098 1.00 1.00 O ATOM 0 H GLU A 8 11.279 1.226 -7.303 1.00 1.00 H new ATOM 0 HA GLU A 8 13.433 1.585 -9.179 1.00 1.00 H new ATOM 0 HB2 GLU A 8 12.485 -0.475 -7.270 1.00 1.00 H new ATOM 0 HB3 GLU A 8 13.350 -1.120 -8.651 1.00 1.00 H new ATOM 0 HG2 GLU A 8 15.235 -0.599 -7.446 1.00 1.00 H new ATOM 0 HG3 GLU A 8 14.957 1.033 -8.022 1.00 1.00 H new ATOM 106 N HIS A 9 10.884 -0.276 -10.123 1.00 1.00 N ATOM 107 CA HIS A 9 10.238 -0.851 -11.338 1.00 1.00 C ATOM 108 C HIS A 9 9.871 0.281 -12.287 1.00 1.00 C ATOM 109 O HIS A 9 9.830 0.106 -13.491 1.00 1.00 O ATOM 110 CB HIS A 9 8.984 -1.640 -10.950 1.00 1.00 C ATOM 111 CG HIS A 9 8.632 -2.602 -12.051 1.00 1.00 C ATOM 112 ND1 HIS A 9 9.298 -3.807 -12.221 1.00 1.00 N ATOM 113 CD2 HIS A 9 7.692 -2.550 -13.050 1.00 1.00 C ATOM 114 CE1 HIS A 9 8.751 -4.424 -13.284 1.00 1.00 C ATOM 115 NE2 HIS A 9 7.768 -3.702 -13.827 1.00 1.00 N ATOM 0 H HIS A 9 10.351 -0.378 -9.259 1.00 1.00 H new ATOM 0 HA HIS A 9 10.933 -1.532 -11.831 1.00 1.00 H new ATOM 0 HB2 HIS A 9 9.157 -2.183 -10.021 1.00 1.00 H new ATOM 0 HB3 HIS A 9 8.154 -0.957 -10.771 1.00 1.00 H new ATOM 0 HD2 HIS A 9 6.998 -1.738 -13.209 1.00 1.00 H new ATOM 0 HE1 HIS A 9 9.069 -5.388 -13.654 1.00 1.00 H new ATOM 0 HE2 HIS A 9 7.196 -3.943 -14.637 1.00 1.00 H new ATOM 123 N CYS A 10 9.646 1.456 -11.753 1.00 1.00 N ATOM 124 CA CYS A 10 9.332 2.622 -12.618 1.00 1.00 C ATOM 125 C CYS A 10 10.644 3.112 -13.245 1.00 1.00 C ATOM 126 O CYS A 10 10.661 3.623 -14.348 1.00 1.00 O ATOM 127 CB CYS A 10 8.709 3.743 -11.775 1.00 1.00 C ATOM 128 SG CYS A 10 7.186 4.320 -12.565 1.00 1.00 S ATOM 0 H CYS A 10 9.668 1.653 -10.752 1.00 1.00 H new ATOM 0 HA CYS A 10 8.622 2.338 -13.395 1.00 1.00 H new ATOM 0 HB2 CYS A 10 8.494 3.380 -10.770 1.00 1.00 H new ATOM 0 HB3 CYS A 10 9.413 4.569 -11.672 1.00 1.00 H new ATOM 133 N SER A 11 11.753 2.922 -12.552 1.00 1.00 N ATOM 134 CA SER A 11 13.078 3.354 -13.104 1.00 1.00 C ATOM 135 C SER A 11 13.386 2.537 -14.365 1.00 1.00 C ATOM 136 O SER A 11 14.097 2.990 -15.245 1.00 1.00 O ATOM 137 CB SER A 11 14.177 3.147 -12.046 1.00 1.00 C ATOM 138 OG SER A 11 14.698 1.824 -12.127 1.00 1.00 O ATOM 0 H SER A 11 11.792 2.487 -11.630 1.00 1.00 H new ATOM 0 HA SER A 11 13.044 4.412 -13.363 1.00 1.00 H new ATOM 0 HB2 SER A 11 14.978 3.871 -12.197 1.00 1.00 H new ATOM 0 HB3 SER A 11 13.771 3.325 -11.050 1.00 1.00 H new ATOM 0 HG SER A 11 14.141 1.220 -11.593 1.00 1.00 H new ATOM 144 N THR A 12 12.846 1.336 -14.446 1.00 1.00 N ATOM 145 CA THR A 12 13.064 0.452 -15.636 1.00 1.00 C ATOM 146 C THR A 12 12.999 1.271 -16.937 1.00 1.00 C ATOM 147 O THR A 12 13.823 1.108 -17.819 1.00 1.00 O ATOM 148 CB THR A 12 11.967 -0.613 -15.663 1.00 1.00 C ATOM 149 OG1 THR A 12 12.014 -1.368 -14.459 1.00 1.00 O ATOM 150 CG2 THR A 12 12.178 -1.544 -16.859 1.00 1.00 C ATOM 0 H THR A 12 12.254 0.929 -13.722 1.00 1.00 H new ATOM 0 HA THR A 12 14.048 -0.011 -15.561 1.00 1.00 H new ATOM 0 HB THR A 12 10.995 -0.128 -15.754 1.00 1.00 H new ATOM 0 HG1 THR A 12 11.251 -1.129 -13.893 1.00 1.00 H new ATOM 0 HG21 THR A 12 11.394 -2.301 -16.874 1.00 1.00 H new ATOM 0 HG22 THR A 12 12.141 -0.965 -17.782 1.00 1.00 H new ATOM 0 HG23 THR A 12 13.150 -2.030 -16.775 1.00 1.00 H new ATOM 158 N GLN A 13 12.023 2.145 -17.060 1.00 1.00 N ATOM 159 CA GLN A 13 11.897 2.974 -18.301 1.00 1.00 C ATOM 160 C GLN A 13 12.060 4.461 -17.947 1.00 1.00 C ATOM 161 O GLN A 13 11.278 5.300 -18.364 1.00 1.00 O ATOM 162 CB GLN A 13 10.521 2.725 -18.935 1.00 1.00 C ATOM 163 CG GLN A 13 10.682 1.871 -20.198 1.00 1.00 C ATOM 164 CD GLN A 13 10.943 0.415 -19.807 1.00 1.00 C ATOM 165 OE1 GLN A 13 12.035 -0.080 -19.987 1.00 1.00 O ATOM 166 NE2 GLN A 13 9.981 -0.284 -19.276 1.00 1.00 N ATOM 0 H GLN A 13 11.309 2.318 -16.352 1.00 1.00 H new ATOM 0 HA GLN A 13 12.675 2.697 -19.013 1.00 1.00 H new ATOM 0 HB2 GLN A 13 9.868 2.220 -18.223 1.00 1.00 H new ATOM 0 HB3 GLN A 13 10.047 3.675 -19.184 1.00 1.00 H new ATOM 0 HG2 GLN A 13 9.783 1.937 -20.810 1.00 1.00 H new ATOM 0 HG3 GLN A 13 11.507 2.249 -20.801 1.00 1.00 H new ATOM 0 HE21 GLN A 13 9.065 0.139 -19.128 1.00 1.00 H new ATOM 0 HE22 GLN A 13 10.144 -1.255 -19.008 1.00 1.00 H new ATOM 175 N LYS A 14 13.082 4.791 -17.180 1.00 1.00 N ATOM 176 CA LYS A 14 13.326 6.213 -16.783 1.00 1.00 C ATOM 177 C LYS A 14 12.032 6.825 -16.215 1.00 1.00 C ATOM 178 O LYS A 14 11.682 7.956 -16.505 1.00 1.00 O ATOM 179 CB LYS A 14 13.796 6.999 -18.012 1.00 1.00 C ATOM 180 CG LYS A 14 15.325 7.105 -18.001 1.00 1.00 C ATOM 181 CD LYS A 14 15.765 8.138 -16.958 1.00 1.00 C ATOM 182 CE LYS A 14 15.554 9.554 -17.509 1.00 1.00 C ATOM 183 NZ LYS A 14 16.698 9.925 -18.390 1.00 1.00 N ATOM 0 H LYS A 14 13.761 4.125 -16.812 1.00 1.00 H new ATOM 0 HA LYS A 14 14.095 6.257 -16.012 1.00 1.00 H new ATOM 0 HB2 LYS A 14 13.462 6.502 -18.923 1.00 1.00 H new ATOM 0 HB3 LYS A 14 13.352 7.995 -18.011 1.00 1.00 H new ATOM 0 HG2 LYS A 14 15.765 6.134 -17.773 1.00 1.00 H new ATOM 0 HG3 LYS A 14 15.686 7.394 -18.988 1.00 1.00 H new ATOM 0 HD2 LYS A 14 15.194 8.007 -16.039 1.00 1.00 H new ATOM 0 HD3 LYS A 14 16.815 7.989 -16.705 1.00 1.00 H new ATOM 0 HE2 LYS A 14 14.620 9.601 -18.070 1.00 1.00 H new ATOM 0 HE3 LYS A 14 15.469 10.266 -16.688 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 16.552 10.885 -18.762 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 17.582 9.896 -17.842 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 16.759 9.253 -19.181 1.00 1.00 H new ATOM 197 N ALA A 15 11.323 6.071 -15.408 1.00 1.00 N ATOM 198 CA ALA A 15 10.049 6.570 -14.809 1.00 1.00 C ATOM 199 C ALA A 15 10.187 6.632 -13.280 1.00 1.00 C ATOM 200 O ALA A 15 11.057 6.007 -12.699 1.00 1.00 O ATOM 201 CB ALA A 15 8.912 5.613 -15.186 1.00 1.00 C ATOM 0 H ALA A 15 11.578 5.121 -15.138 1.00 1.00 H new ATOM 0 HA ALA A 15 9.830 7.568 -15.188 1.00 1.00 H new ATOM 0 HB1 ALA A 15 7.978 5.970 -14.753 1.00 1.00 H new ATOM 0 HB2 ALA A 15 8.816 5.571 -16.271 1.00 1.00 H new ATOM 0 HB3 ALA A 15 9.133 4.617 -14.803 1.00 1.00 H new ATOM 207 N GLN A 16 9.332 7.385 -12.626 1.00 1.00 N ATOM 208 CA GLN A 16 9.401 7.497 -11.139 1.00 1.00 C ATOM 209 C GLN A 16 8.033 7.177 -10.528 1.00 1.00 C ATOM 210 O GLN A 16 7.008 7.619 -11.013 1.00 1.00 O ATOM 211 CB GLN A 16 9.805 8.923 -10.756 1.00 1.00 C ATOM 212 CG GLN A 16 10.943 8.872 -9.733 1.00 1.00 C ATOM 213 CD GLN A 16 10.404 8.381 -8.385 1.00 1.00 C ATOM 214 OE1 GLN A 16 10.784 7.326 -7.915 1.00 1.00 O ATOM 215 NE2 GLN A 16 9.530 9.103 -7.738 1.00 1.00 N ATOM 0 H GLN A 16 8.587 7.928 -13.064 1.00 1.00 H new ATOM 0 HA GLN A 16 10.139 6.790 -10.760 1.00 1.00 H new ATOM 0 HB2 GLN A 16 10.122 9.473 -11.642 1.00 1.00 H new ATOM 0 HB3 GLN A 16 8.950 9.455 -10.339 1.00 1.00 H new ATOM 0 HG2 GLN A 16 11.731 8.206 -10.085 1.00 1.00 H new ATOM 0 HG3 GLN A 16 11.388 9.861 -9.620 1.00 1.00 H new ATOM 0 HE21 GLN A 16 9.210 9.988 -8.130 1.00 1.00 H new ATOM 0 HE22 GLN A 16 9.167 8.782 -6.840 1.00 1.00 H new ATOM 224 N ALA A 17 8.020 6.422 -9.457 1.00 1.00 N ATOM 225 CA ALA A 17 6.740 6.069 -8.792 1.00 1.00 C ATOM 226 C ALA A 17 6.612 6.864 -7.487 1.00 1.00 C ATOM 227 O ALA A 17 7.271 6.572 -6.505 1.00 1.00 O ATOM 228 CB ALA A 17 6.705 4.568 -8.494 1.00 1.00 C ATOM 0 H ALA A 17 8.853 6.034 -9.015 1.00 1.00 H new ATOM 0 HA ALA A 17 5.908 6.316 -9.451 1.00 1.00 H new ATOM 0 HB1 ALA A 17 5.763 4.316 -8.006 1.00 1.00 H new ATOM 0 HB2 ALA A 17 6.792 4.010 -9.426 1.00 1.00 H new ATOM 0 HB3 ALA A 17 7.535 4.308 -7.837 1.00 1.00 H new ATOM 234 N LYS A 18 5.773 7.874 -7.479 1.00 1.00 N ATOM 235 CA LYS A 18 5.596 8.700 -6.250 1.00 1.00 C ATOM 236 C LYS A 18 4.653 7.979 -5.277 1.00 1.00 C ATOM 237 O LYS A 18 3.443 8.010 -5.429 1.00 1.00 O ATOM 238 CB LYS A 18 5.012 10.067 -6.633 1.00 1.00 C ATOM 239 CG LYS A 18 6.110 11.134 -6.559 1.00 1.00 C ATOM 240 CD LYS A 18 5.991 12.078 -7.759 1.00 1.00 C ATOM 241 CE LYS A 18 4.895 13.116 -7.492 1.00 1.00 C ATOM 242 NZ LYS A 18 3.663 12.749 -8.249 1.00 1.00 N ATOM 0 H LYS A 18 5.203 8.159 -8.275 1.00 1.00 H new ATOM 0 HA LYS A 18 6.561 8.847 -5.766 1.00 1.00 H new ATOM 0 HB2 LYS A 18 4.597 10.027 -7.640 1.00 1.00 H new ATOM 0 HB3 LYS A 18 4.194 10.325 -5.961 1.00 1.00 H new ATOM 0 HG2 LYS A 18 6.022 11.697 -5.630 1.00 1.00 H new ATOM 0 HG3 LYS A 18 7.092 10.660 -6.552 1.00 1.00 H new ATOM 0 HD2 LYS A 18 6.943 12.578 -7.937 1.00 1.00 H new ATOM 0 HD3 LYS A 18 5.756 11.510 -8.659 1.00 1.00 H new ATOM 0 HE2 LYS A 18 4.678 13.164 -6.425 1.00 1.00 H new ATOM 0 HE3 LYS A 18 5.237 14.106 -7.792 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 3.040 13.578 -8.321 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 3.924 12.429 -9.203 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 3.165 11.984 -7.751 1.00 1.00 H new ATOM 256 N CYS A 19 5.206 7.333 -4.279 1.00 1.00 N ATOM 257 CA CYS A 19 4.366 6.605 -3.281 1.00 1.00 C ATOM 258 C CYS A 19 4.011 7.557 -2.131 1.00 1.00 C ATOM 259 O CYS A 19 4.857 7.940 -1.344 1.00 1.00 O ATOM 260 CB CYS A 19 5.137 5.391 -2.741 1.00 1.00 C ATOM 261 SG CYS A 19 6.784 5.906 -2.180 1.00 1.00 S ATOM 0 H CYS A 19 6.211 7.280 -4.113 1.00 1.00 H new ATOM 0 HA CYS A 19 3.450 6.256 -3.757 1.00 1.00 H new ATOM 0 HB2 CYS A 19 4.587 4.938 -1.916 1.00 1.00 H new ATOM 0 HB3 CYS A 19 5.229 4.632 -3.518 1.00 1.00 H new ATOM 266 N ASP A 20 2.760 7.954 -2.042 1.00 1.00 N ATOM 267 CA ASP A 20 2.341 8.893 -0.956 1.00 1.00 C ATOM 268 C ASP A 20 0.928 8.552 -0.481 1.00 1.00 C ATOM 269 O ASP A 20 0.064 8.212 -1.272 1.00 1.00 O ATOM 270 CB ASP A 20 2.374 10.331 -1.489 1.00 1.00 C ATOM 271 CG ASP A 20 2.358 11.318 -0.316 1.00 1.00 C ATOM 272 OD1 ASP A 20 3.427 11.641 0.167 1.00 1.00 O ATOM 273 OD2 ASP A 20 1.277 11.734 0.062 1.00 1.00 O ATOM 0 H ASP A 20 2.014 7.667 -2.676 1.00 1.00 H new ATOM 0 HA ASP A 20 3.027 8.798 -0.115 1.00 1.00 H new ATOM 0 HB2 ASP A 20 3.268 10.484 -2.094 1.00 1.00 H new ATOM 0 HB3 ASP A 20 1.516 10.508 -2.138 1.00 1.00 H new ATOM 278 N ASN A 21 0.691 8.638 0.804 1.00 1.00 N ATOM 279 CA ASN A 21 -0.654 8.319 1.364 1.00 1.00 C ATOM 280 C ASN A 21 -1.080 6.917 0.891 1.00 1.00 C ATOM 281 O ASN A 21 -2.223 6.687 0.536 1.00 1.00 O ATOM 282 CB ASN A 21 -1.664 9.371 0.886 1.00 1.00 C ATOM 283 CG ASN A 21 -2.837 9.446 1.868 1.00 1.00 C ATOM 284 OD1 ASN A 21 -3.901 8.922 1.602 1.00 1.00 O ATOM 285 ND2 ASN A 21 -2.689 10.080 3.001 1.00 1.00 N ATOM 0 H ASN A 21 1.384 8.920 1.497 1.00 1.00 H new ATOM 0 HA ASN A 21 -0.618 8.331 2.453 1.00 1.00 H new ATOM 0 HB2 ASN A 21 -1.180 10.345 0.808 1.00 1.00 H new ATOM 0 HB3 ASN A 21 -2.027 9.115 -0.109 1.00 1.00 H new ATOM 0 HD21 ASN A 21 -3.465 10.134 3.660 1.00 1.00 H new ATOM 0 HD22 ASN A 21 -1.797 10.520 3.226 1.00 1.00 H new ATOM 292 N ASP A 22 -0.152 5.985 0.876 1.00 1.00 N ATOM 293 CA ASP A 22 -0.457 4.595 0.417 1.00 1.00 C ATOM 294 C ASP A 22 -0.898 4.620 -1.049 1.00 1.00 C ATOM 295 O ASP A 22 -1.685 3.796 -1.485 1.00 1.00 O ATOM 296 CB ASP A 22 -1.570 3.997 1.294 1.00 1.00 C ATOM 297 CG ASP A 22 -1.318 2.498 1.494 1.00 1.00 C ATOM 298 OD1 ASP A 22 -0.642 2.153 2.448 1.00 1.00 O ATOM 299 OD2 ASP A 22 -1.807 1.723 0.689 1.00 1.00 O ATOM 0 H ASP A 22 0.814 6.134 1.167 1.00 1.00 H new ATOM 0 HA ASP A 22 0.437 3.978 0.506 1.00 1.00 H new ATOM 0 HB2 ASP A 22 -1.598 4.503 2.259 1.00 1.00 H new ATOM 0 HB3 ASP A 22 -2.541 4.153 0.824 1.00 1.00 H new ATOM 304 N LYS A 23 -0.394 5.561 -1.822 1.00 1.00 N ATOM 305 CA LYS A 23 -0.779 5.643 -3.265 1.00 1.00 C ATOM 306 C LYS A 23 0.476 5.795 -4.121 1.00 1.00 C ATOM 307 O LYS A 23 1.080 6.852 -4.175 1.00 1.00 O ATOM 308 CB LYS A 23 -1.704 6.845 -3.487 1.00 1.00 C ATOM 309 CG LYS A 23 -3.152 6.438 -3.205 1.00 1.00 C ATOM 310 CD LYS A 23 -4.027 7.691 -3.104 1.00 1.00 C ATOM 311 CE LYS A 23 -4.014 8.211 -1.664 1.00 1.00 C ATOM 312 NZ LYS A 23 -4.211 9.689 -1.663 1.00 1.00 N ATOM 0 H LYS A 23 0.267 6.273 -1.511 1.00 1.00 H new ATOM 0 HA LYS A 23 -1.303 4.731 -3.550 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -1.413 7.667 -2.833 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.610 7.205 -4.512 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -3.519 5.789 -4.000 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -3.206 5.868 -2.277 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -3.658 8.460 -3.783 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -5.048 7.460 -3.409 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -4.802 7.729 -1.086 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -3.068 7.960 -1.185 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -4.202 10.040 -0.684 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -3.444 10.142 -2.200 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -5.125 9.918 -2.104 1.00 1.00 H new ATOM 326 N CYS A 24 0.876 4.738 -4.787 1.00 1.00 N ATOM 327 CA CYS A 24 2.097 4.793 -5.644 1.00 1.00 C ATOM 328 C CYS A 24 1.704 5.179 -7.074 1.00 1.00 C ATOM 329 O CYS A 24 1.102 4.402 -7.796 1.00 1.00 O ATOM 330 CB CYS A 24 2.779 3.420 -5.644 1.00 1.00 C ATOM 331 SG CYS A 24 4.097 3.396 -6.884 1.00 1.00 S ATOM 0 H CYS A 24 0.404 3.834 -4.772 1.00 1.00 H new ATOM 0 HA CYS A 24 2.787 5.539 -5.250 1.00 1.00 H new ATOM 0 HB2 CYS A 24 3.190 3.207 -4.657 1.00 1.00 H new ATOM 0 HB3 CYS A 24 2.049 2.640 -5.860 1.00 1.00 H new ATOM 336 N VAL A 25 2.043 6.378 -7.485 1.00 1.00 N ATOM 337 CA VAL A 25 1.700 6.835 -8.866 1.00 1.00 C ATOM 338 C VAL A 25 2.946 6.747 -9.759 1.00 1.00 C ATOM 339 O VAL A 25 3.892 7.498 -9.601 1.00 1.00 O ATOM 340 CB VAL A 25 1.167 8.280 -8.813 1.00 1.00 C ATOM 341 CG1 VAL A 25 2.231 9.225 -8.239 1.00 1.00 C ATOM 342 CG2 VAL A 25 0.790 8.739 -10.225 1.00 1.00 C ATOM 0 H VAL A 25 2.545 7.062 -6.919 1.00 1.00 H new ATOM 0 HA VAL A 25 0.925 6.194 -9.286 1.00 1.00 H new ATOM 0 HB VAL A 25 0.288 8.305 -8.168 1.00 1.00 H new ATOM 0 HG11 VAL A 25 1.837 10.241 -8.209 1.00 1.00 H new ATOM 0 HG12 VAL A 25 2.493 8.908 -7.230 1.00 1.00 H new ATOM 0 HG13 VAL A 25 3.119 9.199 -8.870 1.00 1.00 H new ATOM 0 HG21 VAL A 25 0.413 9.761 -10.187 1.00 1.00 H new ATOM 0 HG22 VAL A 25 1.670 8.700 -10.867 1.00 1.00 H new ATOM 0 HG23 VAL A 25 0.018 8.083 -10.627 1.00 1.00 H new ATOM 352 N CYS A 26 2.956 5.824 -10.692 1.00 1.00 N ATOM 353 CA CYS A 26 4.129 5.669 -11.597 1.00 1.00 C ATOM 354 C CYS A 26 3.996 6.636 -12.780 1.00 1.00 C ATOM 355 O CYS A 26 3.017 6.610 -13.506 1.00 1.00 O ATOM 356 CB CYS A 26 4.198 4.227 -12.111 1.00 1.00 C ATOM 357 SG CYS A 26 5.710 3.439 -11.505 1.00 1.00 S ATOM 0 H CYS A 26 2.193 5.169 -10.863 1.00 1.00 H new ATOM 0 HA CYS A 26 5.042 5.896 -11.047 1.00 1.00 H new ATOM 0 HB2 CYS A 26 3.325 3.668 -11.775 1.00 1.00 H new ATOM 0 HB3 CYS A 26 4.182 4.217 -13.201 1.00 1.00 H new ATOM 362 N GLU A 27 4.979 7.484 -12.979 1.00 1.00 N ATOM 363 CA GLU A 27 4.924 8.460 -14.113 1.00 1.00 C ATOM 364 C GLU A 27 6.258 8.439 -14.881 1.00 1.00 C ATOM 365 O GLU A 27 7.317 8.447 -14.280 1.00 1.00 O ATOM 366 CB GLU A 27 4.654 9.872 -13.571 1.00 1.00 C ATOM 367 CG GLU A 27 5.759 10.286 -12.587 1.00 1.00 C ATOM 368 CD GLU A 27 5.141 10.649 -11.233 1.00 1.00 C ATOM 369 OE1 GLU A 27 4.594 11.735 -11.119 1.00 1.00 O ATOM 370 OE2 GLU A 27 5.231 9.835 -10.326 1.00 1.00 O ATOM 0 H GLU A 27 5.819 7.541 -12.403 1.00 1.00 H new ATOM 0 HA GLU A 27 4.118 8.179 -14.790 1.00 1.00 H new ATOM 0 HB2 GLU A 27 4.607 10.583 -14.396 1.00 1.00 H new ATOM 0 HB3 GLU A 27 3.685 9.898 -13.072 1.00 1.00 H new ATOM 0 HG2 GLU A 27 6.473 9.471 -12.464 1.00 1.00 H new ATOM 0 HG3 GLU A 27 6.312 11.137 -12.984 1.00 1.00 H new ATOM 377 N PRO A 28 6.162 8.412 -16.194 1.00 1.00 N ATOM 378 CA PRO A 28 7.344 8.389 -17.081 1.00 1.00 C ATOM 379 C PRO A 28 7.965 9.790 -17.196 1.00 1.00 C ATOM 380 O PRO A 28 7.285 10.793 -17.067 1.00 1.00 O ATOM 381 CB PRO A 28 6.774 7.932 -18.429 1.00 1.00 C ATOM 382 CG PRO A 28 5.264 8.265 -18.399 1.00 1.00 C ATOM 383 CD PRO A 28 4.871 8.403 -16.916 1.00 1.00 C ATOM 0 HA PRO A 28 8.138 7.738 -16.715 1.00 1.00 H new ATOM 0 HB2 PRO A 28 7.269 8.445 -19.254 1.00 1.00 H new ATOM 0 HB3 PRO A 28 6.933 6.864 -18.576 1.00 1.00 H new ATOM 0 HG2 PRO A 28 5.060 9.189 -18.941 1.00 1.00 H new ATOM 0 HG3 PRO A 28 4.684 7.478 -18.881 1.00 1.00 H new ATOM 0 HD2 PRO A 28 4.309 9.320 -16.737 1.00 1.00 H new ATOM 0 HD3 PRO A 28 4.241 7.575 -16.593 1.00 1.00 H new ATOM 391 N ILE A 29 9.254 9.856 -17.443 1.00 1.00 N ATOM 392 CA ILE A 29 9.936 11.186 -17.571 1.00 1.00 C ATOM 393 C ILE A 29 9.459 11.905 -18.850 1.00 1.00 C ATOM 394 O ILE A 29 9.289 11.244 -19.866 1.00 1.00 O ATOM 395 CB ILE A 29 11.462 10.983 -17.612 1.00 1.00 C ATOM 396 CG1 ILE A 29 12.160 12.350 -17.607 1.00 1.00 C ATOM 397 CG2 ILE A 29 11.863 10.210 -18.873 1.00 1.00 C ATOM 398 CD1 ILE A 29 13.545 12.217 -16.972 1.00 1.00 C ATOM 399 OXT ILE A 29 9.267 13.109 -18.785 1.00 1.00 O ATOM 0 H ILE A 29 9.863 9.046 -17.561 1.00 1.00 H new ATOM 0 HA ILE A 29 9.682 11.804 -16.710 1.00 1.00 H new ATOM 0 HB ILE A 29 11.765 10.410 -16.736 1.00 1.00 H new ATOM 0 HG12 ILE A 29 12.251 12.727 -18.626 1.00 1.00 H new ATOM 0 HG13 ILE A 29 11.562 13.073 -17.052 1.00 1.00 H new ATOM 0 HG21 ILE A 29 12.944 10.074 -18.888 1.00 1.00 H new ATOM 0 HG22 ILE A 29 11.375 9.235 -18.873 1.00 1.00 H new ATOM 0 HG23 ILE A 29 11.555 10.770 -19.756 1.00 1.00 H new ATOM 0 HD11 ILE A 29 14.039 13.189 -16.969 1.00 1.00 H new ATOM 0 HD12 ILE A 29 13.443 11.859 -15.947 1.00 1.00 H new ATOM 0 HD13 ILE A 29 14.142 11.508 -17.546 1.00 1.00 H new TER 411 ILE A 29