USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 231 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 HIS H1 : A 1 HIS N : A 26 ALA C :(NH2R) USER MOD NoAdj-H: A 1 HIS H3 : A 1 HIS N : A 26 ALA C :(NH2R) USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ -115:sc= 0 (180deg=-0.38) USER MOD Single : A 5 LYS NZ :NH3+ -168:sc=-0.00381 (180deg=-0.133) USER MOD Single : A 7 LYS NZ :NH3+ 165:sc= -0.027 (180deg=-0.284) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 171:sc=-0.00992 (180deg=-0.126) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0467 USER MOD Single : A 17 LYS NZ :NH3+ 177:sc= 1.23 (180deg=1.23) USER MOD Single : A 18 LYS NZ :NH3+ -141:sc= 1.23 (180deg=0.944) USER MOD Single : A 23 LYS NZ :NH3+ 162:sc= -0.14 (180deg=-0.493) USER MOD Single : A 25 LYS NZ :NH3+ 172:sc=-0.00353 (180deg=-0.116) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 2.412 6.832 -0.066 1.00 0.00 N ATOM 2 CA HIS A 1 2.430 7.531 1.254 1.00 0.00 C ATOM 3 C HIS A 1 1.043 8.011 1.743 1.00 0.00 C ATOM 4 O HIS A 1 0.780 7.990 2.943 1.00 0.00 O ATOM 5 CB HIS A 1 3.437 8.704 1.296 1.00 0.00 C ATOM 6 CG HIS A 1 4.879 8.299 1.232 1.00 0.00 C ATOM 7 ND1 HIS A 1 5.670 8.414 0.105 1.00 0.00 N ATOM 8 CD2 HIS A 1 5.687 7.820 2.205 1.00 0.00 C ATOM 9 CE1 HIS A 1 6.903 8.009 0.423 1.00 0.00 C ATOM 10 NE2 HIS A 1 6.969 7.640 1.692 1.00 0.00 N ATOM 0 H2 HIS A 1 2.695 5.840 0.063 1.00 0.00 H new ATOM 0 HA HIS A 1 2.761 6.759 1.949 1.00 0.00 H new ATOM 0 HB2 HIS A 1 3.226 9.375 0.464 1.00 0.00 H new ATOM 0 HB3 HIS A 1 3.274 9.271 2.212 1.00 0.00 H new ATOM 0 HD2 HIS A 1 5.385 7.610 3.221 1.00 0.00 H new ATOM 0 HE1 HIS A 1 7.735 7.986 -0.265 1.00 0.00 H new ATOM 0 HE2 HIS A 1 7.789 7.295 2.191 1.00 0.00 H new ATOM 18 N ASP A 2 0.188 8.468 0.826 1.00 0.00 N ATOM 19 CA ASP A 2 -1.162 8.990 1.153 1.00 0.00 C ATOM 20 C ASP A 2 -2.001 7.969 1.901 1.00 0.00 C ATOM 21 O ASP A 2 -1.948 6.781 1.581 1.00 0.00 O ATOM 22 CB ASP A 2 -1.933 9.424 -0.103 1.00 0.00 C ATOM 23 CG ASP A 2 -1.289 10.556 -0.844 1.00 0.00 C ATOM 24 OD1 ASP A 2 -1.456 11.724 -0.444 1.00 0.00 O ATOM 25 OD2 ASP A 2 -0.612 10.307 -1.846 1.00 0.00 O ATOM 0 H ASP A 2 0.403 8.491 -0.171 1.00 0.00 H new ATOM 0 HA ASP A 2 -0.993 9.858 1.791 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.028 8.570 -0.773 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.943 9.717 0.184 1.00 0.00 H new ATOM 30 N PRO A 3 -2.830 8.423 2.871 1.00 0.00 N ATOM 31 CA PRO A 3 -3.651 7.530 3.707 1.00 0.00 C ATOM 32 C PRO A 3 -4.608 6.676 2.873 1.00 0.00 C ATOM 33 O PRO A 3 -4.711 5.462 3.070 1.00 0.00 O ATOM 34 CB PRO A 3 -4.448 8.492 4.603 1.00 0.00 C ATOM 35 CG PRO A 3 -3.703 9.776 4.567 1.00 0.00 C ATOM 36 CD PRO A 3 -3.050 9.844 3.221 1.00 0.00 C ATOM 0 HA PRO A 3 -3.035 6.823 4.263 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -5.466 8.619 4.235 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -4.522 8.110 5.621 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -4.376 10.620 4.716 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -2.959 9.817 5.363 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -3.687 10.343 2.491 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -2.112 10.398 3.258 1.00 0.00 H new ATOM 44 N GLU A 4 -5.274 7.311 1.919 1.00 0.00 N ATOM 45 CA GLU A 4 -6.229 6.630 1.048 1.00 0.00 C ATOM 46 C GLU A 4 -5.539 5.571 0.205 1.00 0.00 C ATOM 47 O GLU A 4 -6.049 4.458 0.048 1.00 0.00 O ATOM 48 CB GLU A 4 -6.984 7.618 0.140 1.00 0.00 C ATOM 49 CG GLU A 4 -7.975 8.544 0.851 1.00 0.00 C ATOM 50 CD GLU A 4 -7.340 9.490 1.833 1.00 0.00 C ATOM 51 OE1 GLU A 4 -6.828 10.544 1.412 1.00 0.00 O ATOM 52 OE2 GLU A 4 -7.364 9.209 3.043 1.00 0.00 O ATOM 0 H GLU A 4 -5.171 8.307 1.725 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.959 6.145 1.696 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.253 8.232 -0.386 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.524 7.049 -0.616 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.515 9.124 0.102 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.712 7.935 1.375 1.00 0.00 H new ATOM 59 N LYS A 5 -4.372 5.917 -0.301 1.00 0.00 N ATOM 60 CA LYS A 5 -3.572 5.015 -1.114 1.00 0.00 C ATOM 61 C LYS A 5 -3.060 3.849 -0.278 1.00 0.00 C ATOM 62 O LYS A 5 -3.049 2.707 -0.737 1.00 0.00 O ATOM 63 CB LYS A 5 -2.420 5.778 -1.756 1.00 0.00 C ATOM 64 CG LYS A 5 -2.852 6.791 -2.813 1.00 0.00 C ATOM 65 CD LYS A 5 -3.261 6.107 -4.113 1.00 0.00 C ATOM 66 CE LYS A 5 -3.853 7.092 -5.120 1.00 0.00 C ATOM 67 NZ LYS A 5 -5.156 7.639 -4.670 1.00 0.00 N ATOM 0 H LYS A 5 -3.948 6.834 -0.161 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.198 4.604 -1.906 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.864 6.298 -0.976 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.735 5.063 -2.212 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.687 7.380 -2.433 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.034 7.485 -3.008 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.392 5.618 -4.553 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.991 5.327 -3.897 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.152 7.912 -5.279 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.983 6.593 -6.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.615 8.137 -5.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.767 6.861 -4.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.001 8.303 -3.885 1.00 0.00 H new ATOM 81 N ARG A 6 -2.660 4.141 0.956 1.00 0.00 N ATOM 82 CA ARG A 6 -2.224 3.116 1.897 1.00 0.00 C ATOM 83 C ARG A 6 -3.341 2.121 2.147 1.00 0.00 C ATOM 84 O ARG A 6 -3.117 0.915 2.100 1.00 0.00 O ATOM 85 CB ARG A 6 -1.767 3.730 3.218 1.00 0.00 C ATOM 86 CG ARG A 6 -0.435 4.457 3.157 1.00 0.00 C ATOM 87 CD ARG A 6 -0.142 5.190 4.461 1.00 0.00 C ATOM 88 NE ARG A 6 -0.201 4.309 5.642 1.00 0.00 N ATOM 89 CZ ARG A 6 0.078 4.688 6.908 1.00 0.00 C ATOM 90 NH1 ARG A 6 0.526 5.906 7.174 1.00 0.00 N ATOM 91 NH2 ARG A 6 -0.084 3.832 7.895 1.00 0.00 N ATOM 0 H ARG A 6 -2.629 5.090 1.330 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.374 2.598 1.453 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -2.530 4.428 3.561 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.699 2.940 3.965 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.362 3.742 2.952 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -0.445 5.169 2.332 1.00 0.00 H new ATOM 0 HD2 ARG A 6 0.847 5.644 4.402 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.859 6.002 4.584 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.474 3.338 5.491 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.665 6.575 6.417 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.731 6.175 8.136 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.419 2.888 7.702 1.00 0.00 H new ATOM 0 HH22 ARG A 6 0.125 4.113 8.853 1.00 0.00 H new ATOM 105 N LYS A 7 -4.552 2.635 2.366 1.00 0.00 N ATOM 106 CA LYS A 7 -5.726 1.793 2.587 1.00 0.00 C ATOM 107 C LYS A 7 -5.996 0.936 1.362 1.00 0.00 C ATOM 108 O LYS A 7 -6.279 -0.269 1.476 1.00 0.00 O ATOM 109 CB LYS A 7 -6.965 2.640 2.876 1.00 0.00 C ATOM 110 CG LYS A 7 -8.196 1.804 3.191 1.00 0.00 C ATOM 111 CD LYS A 7 -9.410 2.651 3.519 1.00 0.00 C ATOM 112 CE LYS A 7 -10.626 1.771 3.796 1.00 0.00 C ATOM 113 NZ LYS A 7 -10.391 0.824 4.915 1.00 0.00 N ATOM 0 H LYS A 7 -4.745 3.636 2.395 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.518 1.158 3.449 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.758 3.302 3.716 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.174 3.274 2.014 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.424 1.165 2.338 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.978 1.147 4.033 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.200 3.274 4.389 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.624 3.324 2.689 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.483 2.402 4.031 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -10.880 1.211 2.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -11.300 0.432 5.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.775 0.051 4.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.933 1.325 5.703 1.00 0.00 H new ATOM 127 N GLU A 8 -5.893 1.561 0.202 1.00 0.00 N ATOM 128 CA GLU A 8 -6.113 0.895 -1.054 1.00 0.00 C ATOM 129 C GLU A 8 -5.139 -0.263 -1.229 1.00 0.00 C ATOM 130 O GLU A 8 -5.525 -1.360 -1.612 1.00 0.00 O ATOM 131 CB GLU A 8 -6.011 1.891 -2.210 1.00 0.00 C ATOM 132 CG GLU A 8 -6.053 1.262 -3.589 1.00 0.00 C ATOM 133 CD GLU A 8 -6.059 2.282 -4.685 1.00 0.00 C ATOM 134 OE1 GLU A 8 -5.275 3.254 -4.623 1.00 0.00 O ATOM 135 OE2 GLU A 8 -6.829 2.129 -5.647 1.00 0.00 O ATOM 0 H GLU A 8 -5.653 2.548 0.113 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.121 0.480 -1.057 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.827 2.609 -2.127 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.082 2.452 -2.109 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.191 0.606 -3.712 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -6.943 0.638 -3.673 1.00 0.00 H new ATOM 142 N CYS A 9 -3.898 -0.036 -0.896 1.00 0.00 N ATOM 143 CA CYS A 9 -2.899 -1.067 -1.013 1.00 0.00 C ATOM 144 C CYS A 9 -3.031 -2.113 0.074 1.00 0.00 C ATOM 145 O CYS A 9 -2.727 -3.257 -0.153 1.00 0.00 O ATOM 146 CB CYS A 9 -1.508 -0.481 -1.059 1.00 0.00 C ATOM 147 SG CYS A 9 -1.227 0.557 -2.521 1.00 0.00 S ATOM 0 H CYS A 9 -3.552 0.855 -0.540 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.072 -1.576 -1.961 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.339 0.112 -0.160 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.778 -1.290 -1.048 1.00 0.00 H new ATOM 152 N GLU A 10 -3.515 -1.711 1.236 1.00 0.00 N ATOM 153 CA GLU A 10 -3.774 -2.630 2.353 1.00 0.00 C ATOM 154 C GLU A 10 -4.891 -3.612 1.955 1.00 0.00 C ATOM 155 O GLU A 10 -4.902 -4.781 2.351 1.00 0.00 O ATOM 156 CB GLU A 10 -4.195 -1.805 3.585 1.00 0.00 C ATOM 157 CG GLU A 10 -4.501 -2.605 4.837 1.00 0.00 C ATOM 158 CD GLU A 10 -4.920 -1.722 5.988 1.00 0.00 C ATOM 159 OE1 GLU A 10 -4.045 -1.238 6.738 1.00 0.00 O ATOM 160 OE2 GLU A 10 -6.130 -1.496 6.182 1.00 0.00 O ATOM 0 H GLU A 10 -3.743 -0.738 1.441 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.877 -3.201 2.592 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.399 -1.096 3.814 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.077 -1.221 3.324 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.294 -3.322 4.624 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.620 -3.180 5.124 1.00 0.00 H new ATOM 167 N LYS A 11 -5.811 -3.099 1.173 1.00 0.00 N ATOM 168 CA LYS A 11 -6.943 -3.838 0.647 1.00 0.00 C ATOM 169 C LYS A 11 -6.527 -4.715 -0.550 1.00 0.00 C ATOM 170 O LYS A 11 -6.784 -5.923 -0.578 1.00 0.00 O ATOM 171 CB LYS A 11 -7.995 -2.809 0.213 1.00 0.00 C ATOM 172 CG LYS A 11 -9.196 -3.343 -0.538 1.00 0.00 C ATOM 173 CD LYS A 11 -10.059 -2.183 -0.990 1.00 0.00 C ATOM 174 CE LYS A 11 -11.182 -2.618 -1.907 1.00 0.00 C ATOM 175 NZ LYS A 11 -11.976 -1.461 -2.379 1.00 0.00 N ATOM 0 H LYS A 11 -5.795 -2.124 0.873 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.342 -4.507 1.410 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.352 -2.291 1.103 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.505 -2.064 -0.414 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.871 -3.927 -1.399 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.772 -4.012 0.102 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.480 -1.686 -0.116 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.437 -1.451 -1.505 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.768 -3.150 -2.763 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.833 -3.317 -1.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.737 -1.794 -3.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.390 -0.968 -1.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.359 -0.807 -2.902 1.00 0.00 H new ATOM 189 N LYS A 12 -5.893 -4.093 -1.523 1.00 0.00 N ATOM 190 CA LYS A 12 -5.506 -4.756 -2.756 1.00 0.00 C ATOM 191 C LYS A 12 -4.379 -5.759 -2.537 1.00 0.00 C ATOM 192 O LYS A 12 -4.424 -6.879 -3.060 1.00 0.00 O ATOM 193 CB LYS A 12 -5.087 -3.709 -3.814 1.00 0.00 C ATOM 194 CG LYS A 12 -4.672 -4.278 -5.176 1.00 0.00 C ATOM 195 CD LYS A 12 -5.819 -5.015 -5.854 1.00 0.00 C ATOM 196 CE LYS A 12 -5.419 -5.567 -7.217 1.00 0.00 C ATOM 197 NZ LYS A 12 -4.321 -6.557 -7.127 1.00 0.00 N ATOM 0 H LYS A 12 -5.629 -3.108 -1.482 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.373 -5.310 -3.115 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.917 -3.019 -3.966 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.257 -3.126 -3.415 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.330 -3.468 -5.820 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.830 -4.958 -5.045 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.152 -5.833 -5.215 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.665 -4.338 -5.972 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.286 -6.032 -7.686 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.111 -4.745 -7.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.188 -7.013 -8.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.442 -6.076 -6.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.561 -7.278 -6.417 1.00 0.00 H new ATOM 211 N TYR A 13 -3.396 -5.378 -1.766 1.00 0.00 N ATOM 212 CA TYR A 13 -2.231 -6.193 -1.587 1.00 0.00 C ATOM 213 C TYR A 13 -2.179 -6.790 -0.207 1.00 0.00 C ATOM 214 O TYR A 13 -1.988 -6.088 0.785 1.00 0.00 O ATOM 215 CB TYR A 13 -0.939 -5.399 -1.846 1.00 0.00 C ATOM 216 CG TYR A 13 -0.818 -4.814 -3.235 1.00 0.00 C ATOM 217 CD1 TYR A 13 -0.441 -5.603 -4.309 1.00 0.00 C ATOM 218 CD2 TYR A 13 -1.069 -3.470 -3.468 1.00 0.00 C ATOM 219 CE1 TYR A 13 -0.320 -5.077 -5.570 1.00 0.00 C ATOM 220 CE2 TYR A 13 -0.952 -2.933 -4.731 1.00 0.00 C ATOM 221 CZ TYR A 13 -0.576 -3.744 -5.777 1.00 0.00 C ATOM 222 OH TYR A 13 -0.460 -3.225 -7.037 1.00 0.00 O ATOM 0 H TYR A 13 -3.382 -4.499 -1.249 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.303 -6.999 -2.318 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.876 -4.589 -1.120 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.086 -6.054 -1.668 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.239 -6.652 -4.151 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.361 -2.834 -2.645 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.025 -5.708 -6.395 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.153 -1.885 -4.899 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.675 -2.269 -7.018 1.00 0.00 H new ATOM 232 N THR A 14 -2.359 -8.075 -0.140 1.00 0.00 N ATOM 233 CA THR A 14 -2.190 -8.776 1.090 1.00 0.00 C ATOM 234 C THR A 14 -0.742 -9.202 1.236 1.00 0.00 C ATOM 235 O THR A 14 -0.286 -9.564 2.331 1.00 0.00 O ATOM 236 CB THR A 14 -3.137 -9.974 1.185 1.00 0.00 C ATOM 237 OG1 THR A 14 -3.379 -10.511 -0.131 1.00 0.00 O ATOM 238 CG2 THR A 14 -4.445 -9.580 1.848 1.00 0.00 C ATOM 0 H THR A 14 -2.625 -8.660 -0.932 1.00 0.00 H new ATOM 0 HA THR A 14 -2.444 -8.108 1.913 1.00 0.00 H new ATOM 0 HB THR A 14 -2.667 -10.741 1.801 1.00 0.00 H new ATOM 0 HG1 THR A 14 -3.984 -11.279 -0.065 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.101 -10.449 1.904 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.246 -9.210 2.854 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.928 -8.797 1.263 1.00 0.00 H new ATOM 246 N ASP A 15 -0.009 -9.134 0.127 1.00 0.00 N ATOM 247 CA ASP A 15 1.411 -9.436 0.126 1.00 0.00 C ATOM 248 C ASP A 15 2.167 -8.340 0.865 1.00 0.00 C ATOM 249 O ASP A 15 2.080 -7.164 0.490 1.00 0.00 O ATOM 250 CB ASP A 15 1.967 -9.578 -1.296 1.00 0.00 C ATOM 251 CG ASP A 15 3.464 -9.851 -1.290 1.00 0.00 C ATOM 252 OD1 ASP A 15 4.261 -8.899 -1.338 1.00 0.00 O ATOM 253 OD2 ASP A 15 3.869 -11.035 -1.212 1.00 0.00 O ATOM 0 H ASP A 15 -0.382 -8.870 -0.785 1.00 0.00 H new ATOM 0 HA ASP A 15 1.547 -10.392 0.631 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.451 -10.390 -1.809 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.766 -8.666 -1.858 1.00 0.00 H new ATOM 258 N PRO A 16 2.893 -8.708 1.937 1.00 0.00 N ATOM 259 CA PRO A 16 3.646 -7.764 2.770 1.00 0.00 C ATOM 260 C PRO A 16 4.606 -6.878 1.985 1.00 0.00 C ATOM 261 O PRO A 16 4.700 -5.688 2.255 1.00 0.00 O ATOM 262 CB PRO A 16 4.435 -8.666 3.716 1.00 0.00 C ATOM 263 CG PRO A 16 3.651 -9.918 3.783 1.00 0.00 C ATOM 264 CD PRO A 16 3.020 -10.091 2.441 1.00 0.00 C ATOM 0 HA PRO A 16 2.970 -7.067 3.265 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.442 -8.849 3.341 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.540 -8.211 4.701 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.293 -10.766 4.023 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.893 -9.861 4.564 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.638 -10.702 1.783 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.050 -10.582 2.514 1.00 0.00 H new ATOM 272 N LYS A 17 5.278 -7.440 0.991 1.00 0.00 N ATOM 273 CA LYS A 17 6.281 -6.695 0.260 1.00 0.00 C ATOM 274 C LYS A 17 5.614 -5.683 -0.656 1.00 0.00 C ATOM 275 O LYS A 17 6.032 -4.547 -0.722 1.00 0.00 O ATOM 276 CB LYS A 17 7.207 -7.624 -0.533 1.00 0.00 C ATOM 277 CG LYS A 17 8.461 -6.950 -1.074 1.00 0.00 C ATOM 278 CD LYS A 17 9.360 -6.471 0.063 1.00 0.00 C ATOM 279 CE LYS A 17 10.643 -5.840 -0.451 1.00 0.00 C ATOM 280 NZ LYS A 17 11.497 -5.368 0.656 1.00 0.00 N ATOM 0 H LYS A 17 5.146 -8.401 0.677 1.00 0.00 H new ATOM 0 HA LYS A 17 6.900 -6.162 0.982 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.503 -8.455 0.107 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.648 -8.048 -1.367 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.009 -7.648 -1.706 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.181 -6.104 -1.702 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.819 -5.747 0.672 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.605 -7.313 0.711 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.192 -6.566 -1.051 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.401 -5.004 -1.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 12.386 -4.989 0.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 11.001 -4.621 1.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 11.706 -6.161 1.295 1.00 0.00 H new ATOM 294 N LYS A 18 4.554 -6.098 -1.330 1.00 0.00 N ATOM 295 CA LYS A 18 3.784 -5.197 -2.202 1.00 0.00 C ATOM 296 C LYS A 18 3.136 -4.077 -1.402 1.00 0.00 C ATOM 297 O LYS A 18 3.013 -2.924 -1.875 1.00 0.00 O ATOM 298 CB LYS A 18 2.743 -5.982 -2.988 1.00 0.00 C ATOM 299 CG LYS A 18 3.338 -6.811 -4.097 1.00 0.00 C ATOM 300 CD LYS A 18 3.787 -5.923 -5.243 1.00 0.00 C ATOM 301 CE LYS A 18 4.645 -6.671 -6.242 1.00 0.00 C ATOM 302 NZ LYS A 18 5.957 -7.044 -5.670 1.00 0.00 N ATOM 0 H LYS A 18 4.199 -7.054 -1.296 1.00 0.00 H new ATOM 0 HA LYS A 18 4.473 -4.737 -2.910 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.199 -6.636 -2.306 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.017 -5.288 -3.411 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.186 -7.382 -3.718 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.603 -7.532 -4.454 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.912 -5.517 -5.750 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.348 -5.076 -4.847 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.122 -7.570 -6.569 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.797 -6.052 -7.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.697 -6.925 -6.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.167 -6.433 -4.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.931 -8.037 -5.361 1.00 0.00 H new ATOM 316 N ARG A 19 2.739 -4.411 -0.205 1.00 0.00 N ATOM 317 CA ARG A 19 2.181 -3.470 0.735 1.00 0.00 C ATOM 318 C ARG A 19 3.266 -2.455 1.118 1.00 0.00 C ATOM 319 O ARG A 19 3.049 -1.245 1.056 1.00 0.00 O ATOM 320 CB ARG A 19 1.714 -4.243 1.958 1.00 0.00 C ATOM 321 CG ARG A 19 1.005 -3.439 3.016 1.00 0.00 C ATOM 322 CD ARG A 19 0.650 -4.352 4.163 1.00 0.00 C ATOM 323 NE ARG A 19 -0.144 -3.700 5.197 1.00 0.00 N ATOM 324 CZ ARG A 19 -1.074 -4.332 5.912 1.00 0.00 C ATOM 325 NH1 ARG A 19 -1.220 -5.647 5.793 1.00 0.00 N ATOM 326 NH2 ARG A 19 -1.826 -3.668 6.765 1.00 0.00 N ATOM 0 H ARG A 19 2.794 -5.364 0.155 1.00 0.00 H new ATOM 0 HA ARG A 19 1.336 -2.934 0.303 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.047 -5.039 1.627 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.581 -4.722 2.414 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.643 -2.627 3.364 1.00 0.00 H new ATOM 0 HG3 ARG A 19 0.105 -2.983 2.604 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.098 -5.209 3.778 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.567 -4.737 4.608 1.00 0.00 H new ATOM 0 HE ARG A 19 0.020 -2.711 5.382 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.621 -6.171 5.155 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.931 -6.133 6.339 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.699 -2.663 6.882 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.536 -4.159 7.309 1.00 0.00 H new ATOM 340 N GLU A 20 4.438 -2.981 1.455 1.00 0.00 N ATOM 341 CA GLU A 20 5.623 -2.206 1.817 1.00 0.00 C ATOM 342 C GLU A 20 6.017 -1.278 0.661 1.00 0.00 C ATOM 343 O GLU A 20 6.248 -0.077 0.857 1.00 0.00 O ATOM 344 CB GLU A 20 6.759 -3.178 2.112 1.00 0.00 C ATOM 345 CG GLU A 20 8.044 -2.555 2.593 1.00 0.00 C ATOM 346 CD GLU A 20 9.126 -3.584 2.731 1.00 0.00 C ATOM 347 OE1 GLU A 20 10.123 -3.528 1.988 1.00 0.00 O ATOM 348 OE2 GLU A 20 9.006 -4.491 3.570 1.00 0.00 O ATOM 0 H GLU A 20 4.596 -3.988 1.485 1.00 0.00 H new ATOM 0 HA GLU A 20 5.415 -1.594 2.695 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.418 -3.889 2.864 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.969 -3.748 1.207 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.361 -1.782 1.893 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.878 -2.067 3.553 1.00 0.00 H new ATOM 355 N GLU A 21 6.069 -1.844 -0.543 1.00 0.00 N ATOM 356 CA GLU A 21 6.373 -1.099 -1.757 1.00 0.00 C ATOM 357 C GLU A 21 5.431 0.065 -1.930 1.00 0.00 C ATOM 358 O GLU A 21 5.868 1.188 -2.167 1.00 0.00 O ATOM 359 CB GLU A 21 6.299 -1.991 -2.992 1.00 0.00 C ATOM 360 CG GLU A 21 7.416 -3.011 -3.102 1.00 0.00 C ATOM 361 CD GLU A 21 7.314 -3.837 -4.353 1.00 0.00 C ATOM 362 OE1 GLU A 21 7.072 -5.050 -4.270 1.00 0.00 O ATOM 363 OE2 GLU A 21 7.466 -3.279 -5.464 1.00 0.00 O ATOM 0 H GLU A 21 5.900 -2.837 -0.702 1.00 0.00 H new ATOM 0 HA GLU A 21 7.391 -0.725 -1.652 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.344 -2.516 -2.988 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.312 -1.360 -3.881 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.377 -2.497 -3.086 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.392 -3.668 -2.233 1.00 0.00 H new ATOM 370 N CYS A 22 4.143 -0.194 -1.773 1.00 0.00 N ATOM 371 CA CYS A 22 3.146 0.847 -1.916 1.00 0.00 C ATOM 372 C CYS A 22 3.259 1.885 -0.802 1.00 0.00 C ATOM 373 O CYS A 22 3.099 3.090 -1.042 1.00 0.00 O ATOM 374 CB CYS A 22 1.733 0.279 -1.949 1.00 0.00 C ATOM 375 SG CYS A 22 0.442 1.570 -2.050 1.00 0.00 S ATOM 0 H CYS A 22 3.767 -1.115 -1.547 1.00 0.00 H new ATOM 0 HA CYS A 22 3.342 1.334 -2.871 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.637 -0.390 -2.804 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.568 -0.322 -1.054 1.00 0.00 H new ATOM 380 N LYS A 23 3.574 1.424 0.395 1.00 0.00 N ATOM 381 CA LYS A 23 3.700 2.286 1.561 1.00 0.00 C ATOM 382 C LYS A 23 4.809 3.317 1.339 1.00 0.00 C ATOM 383 O LYS A 23 4.690 4.478 1.729 1.00 0.00 O ATOM 384 CB LYS A 23 3.990 1.430 2.797 1.00 0.00 C ATOM 385 CG LYS A 23 3.980 2.186 4.106 1.00 0.00 C ATOM 386 CD LYS A 23 4.235 1.250 5.272 1.00 0.00 C ATOM 387 CE LYS A 23 4.099 1.971 6.598 1.00 0.00 C ATOM 388 NZ LYS A 23 2.752 2.559 6.773 1.00 0.00 N ATOM 0 H LYS A 23 3.751 0.438 0.589 1.00 0.00 H new ATOM 0 HA LYS A 23 2.766 2.825 1.718 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.251 0.630 2.850 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.964 0.957 2.674 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.742 2.965 4.087 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.019 2.683 4.237 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.531 0.419 5.234 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.235 0.825 5.188 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.299 1.274 7.412 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.850 2.759 6.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.593 2.769 7.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.682 3.437 6.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.033 1.884 6.442 1.00 0.00 H new ATOM 402 N ARG A 24 5.858 2.887 0.673 1.00 0.00 N ATOM 403 CA ARG A 24 6.986 3.748 0.345 1.00 0.00 C ATOM 404 C ARG A 24 6.749 4.486 -0.977 1.00 0.00 C ATOM 405 O ARG A 24 7.525 5.351 -1.361 1.00 0.00 O ATOM 406 CB ARG A 24 8.256 2.914 0.213 1.00 0.00 C ATOM 407 CG ARG A 24 8.693 2.194 1.473 1.00 0.00 C ATOM 408 CD ARG A 24 9.945 1.378 1.203 1.00 0.00 C ATOM 409 NE ARG A 24 11.076 2.229 0.776 1.00 0.00 N ATOM 410 CZ ARG A 24 11.953 1.921 -0.205 1.00 0.00 C ATOM 411 NH1 ARG A 24 11.853 0.771 -0.861 1.00 0.00 N ATOM 412 NH2 ARG A 24 12.935 2.763 -0.512 1.00 0.00 N ATOM 0 H ARG A 24 5.958 1.928 0.340 1.00 0.00 H new ATOM 0 HA ARG A 24 7.093 4.477 1.149 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.105 2.175 -0.574 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.067 3.566 -0.113 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.885 2.917 2.266 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.893 1.542 1.824 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.223 0.830 2.104 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.736 0.637 0.431 1.00 0.00 H new ATOM 0 HE ARG A 24 11.204 3.118 1.260 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.110 0.113 -0.626 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.519 0.546 -1.600 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.028 3.644 -0.007 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.595 2.528 -1.253 1.00 0.00 H new ATOM 426 N LYS A 25 5.691 4.142 -1.662 1.00 0.00 N ATOM 427 CA LYS A 25 5.423 4.699 -2.973 1.00 0.00 C ATOM 428 C LYS A 25 4.406 5.819 -2.901 1.00 0.00 C ATOM 429 O LYS A 25 4.670 6.933 -3.320 1.00 0.00 O ATOM 430 CB LYS A 25 4.912 3.598 -3.916 1.00 0.00 C ATOM 431 CG LYS A 25 4.626 4.042 -5.342 1.00 0.00 C ATOM 432 CD LYS A 25 4.074 2.884 -6.160 1.00 0.00 C ATOM 433 CE LYS A 25 3.761 3.287 -7.597 1.00 0.00 C ATOM 434 NZ LYS A 25 4.962 3.756 -8.329 1.00 0.00 N ATOM 0 H LYS A 25 4.992 3.474 -1.336 1.00 0.00 H new ATOM 0 HA LYS A 25 6.356 5.110 -3.359 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.650 2.796 -3.944 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.999 3.177 -3.495 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.911 4.865 -5.337 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.540 4.417 -5.803 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.796 2.068 -6.163 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.168 2.506 -5.686 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.328 2.437 -8.123 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.010 4.077 -7.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.727 3.889 -9.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.283 4.660 -7.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.720 3.049 -8.242 1.00 0.00 H new ATOM 448 N ALA A 26 3.259 5.526 -2.357 1.00 0.00 N ATOM 449 CA ALA A 26 2.172 6.472 -2.387 1.00 0.00 C ATOM 450 C ALA A 26 2.151 7.394 -1.201 1.00 0.00 C ATOM 451 O ALA A 26 1.898 8.589 -1.336 1.00 0.00 O ATOM 452 CB ALA A 26 0.859 5.759 -2.569 1.00 0.00 C ATOM 0 H ALA A 26 3.050 4.645 -1.889 1.00 0.00 H new ATOM 0 HA ALA A 26 2.337 7.118 -3.249 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.049 6.488 -2.589 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.873 5.205 -3.508 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.703 5.067 -1.742 1.00 0.00 H new