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 H2 : 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+ -172:sc= -0.221 (180deg=-0.286) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -168:sc= -0.0159 (180deg=-0.137) USER MOD Single : A 11 LYS NZ :NH3+ -160:sc= -0.0799 (180deg=-0.434) USER MOD Single : A 12 LYS NZ :NH3+ -174:sc=-0.00854 (180deg=-0.0822) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0226 USER MOD Single : A 17 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0585) USER MOD Single : A 18 LYS NZ :NH3+ 166:sc= -0.119 (180deg=-0.393) USER MOD Single : A 23 LYS NZ :NH3+ 167:sc= 1.03 (180deg=0.31) USER MOD Single : A 25 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00268) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 2.105 8.444 -0.308 1.00 0.00 N ATOM 2 CA HIS A 1 2.130 9.381 0.795 1.00 0.00 C ATOM 3 C HIS A 1 0.711 9.844 1.064 1.00 0.00 C ATOM 4 O HIS A 1 0.471 10.839 1.737 1.00 0.00 O ATOM 5 CB HIS A 1 3.064 10.575 0.502 1.00 0.00 C ATOM 6 CG HIS A 1 4.530 10.217 0.449 1.00 0.00 C ATOM 7 ND1 HIS A 1 5.441 10.523 1.443 1.00 0.00 N ATOM 8 CD2 HIS A 1 5.239 9.579 -0.513 1.00 0.00 C ATOM 9 CE1 HIS A 1 6.640 10.078 1.065 1.00 0.00 C ATOM 10 NE2 HIS A 1 6.573 9.492 -0.121 1.00 0.00 N ATOM 0 H3 HIS A 1 3.045 8.014 -0.419 1.00 0.00 H new ATOM 0 HA HIS A 1 2.528 8.887 1.681 1.00 0.00 H new ATOM 0 HB2 HIS A 1 2.776 11.022 -0.450 1.00 0.00 H new ATOM 0 HB3 HIS A 1 2.915 11.335 1.269 1.00 0.00 H new ATOM 0 HD2 HIS A 1 4.834 9.198 -1.439 1.00 0.00 H new ATOM 0 HE1 HIS A 1 7.544 10.181 1.647 1.00 0.00 H new ATOM 0 HE2 HIS A 1 7.340 9.065 -0.640 1.00 0.00 H new ATOM 18 N ASP A 2 -0.232 9.106 0.508 1.00 0.00 N ATOM 19 CA ASP A 2 -1.644 9.356 0.733 1.00 0.00 C ATOM 20 C ASP A 2 -2.210 8.270 1.583 1.00 0.00 C ATOM 21 O ASP A 2 -1.967 7.090 1.310 1.00 0.00 O ATOM 22 CB ASP A 2 -2.471 9.392 -0.556 1.00 0.00 C ATOM 23 CG ASP A 2 -2.233 10.587 -1.414 1.00 0.00 C ATOM 24 OD1 ASP A 2 -1.586 10.449 -2.466 1.00 0.00 O ATOM 25 OD2 ASP A 2 -2.720 11.684 -1.063 1.00 0.00 O ATOM 0 H ASP A 2 -0.042 8.318 -0.111 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.703 10.335 1.209 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.254 8.495 -1.136 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.528 9.354 -0.295 1.00 0.00 H new ATOM 30 N PRO A 3 -2.988 8.627 2.600 1.00 0.00 N ATOM 31 CA PRO A 3 -3.649 7.655 3.467 1.00 0.00 C ATOM 32 C PRO A 3 -4.607 6.768 2.664 1.00 0.00 C ATOM 33 O PRO A 3 -4.690 5.554 2.898 1.00 0.00 O ATOM 34 CB PRO A 3 -4.425 8.518 4.476 1.00 0.00 C ATOM 35 CG PRO A 3 -4.475 9.884 3.874 1.00 0.00 C ATOM 36 CD PRO A 3 -3.268 10.013 3.006 1.00 0.00 C ATOM 0 HA PRO A 3 -2.942 6.979 3.948 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -5.428 8.124 4.640 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -3.926 8.534 5.445 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -5.387 10.017 3.292 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -4.477 10.649 4.650 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -3.460 10.653 2.145 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -2.429 10.450 3.547 1.00 0.00 H new ATOM 44 N GLU A 4 -5.288 7.383 1.688 1.00 0.00 N ATOM 45 CA GLU A 4 -6.220 6.682 0.807 1.00 0.00 C ATOM 46 C GLU A 4 -5.489 5.629 -0.012 1.00 0.00 C ATOM 47 O GLU A 4 -5.923 4.487 -0.103 1.00 0.00 O ATOM 48 CB GLU A 4 -6.928 7.647 -0.169 1.00 0.00 C ATOM 49 CG GLU A 4 -7.856 8.694 0.446 1.00 0.00 C ATOM 50 CD GLU A 4 -7.152 9.697 1.320 1.00 0.00 C ATOM 51 OE1 GLU A 4 -7.543 9.845 2.499 1.00 0.00 O ATOM 52 OE2 GLU A 4 -6.182 10.342 0.840 1.00 0.00 O ATOM 0 H GLU A 4 -5.206 8.380 1.490 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.967 6.215 1.449 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.163 8.168 -0.745 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.508 7.051 -0.874 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.371 9.224 -0.355 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.620 8.187 1.035 1.00 0.00 H new ATOM 59 N LYS A 5 -4.366 6.018 -0.584 1.00 0.00 N ATOM 60 CA LYS A 5 -3.598 5.136 -1.444 1.00 0.00 C ATOM 61 C LYS A 5 -2.957 4.021 -0.621 1.00 0.00 C ATOM 62 O LYS A 5 -2.945 2.858 -1.038 1.00 0.00 O ATOM 63 CB LYS A 5 -2.538 5.928 -2.214 1.00 0.00 C ATOM 64 CG LYS A 5 -1.874 5.167 -3.361 1.00 0.00 C ATOM 65 CD LYS A 5 -2.869 4.862 -4.474 1.00 0.00 C ATOM 66 CE LYS A 5 -2.211 4.141 -5.636 1.00 0.00 C ATOM 67 NZ LYS A 5 -3.158 3.920 -6.746 1.00 0.00 N ATOM 0 H LYS A 5 -3.962 6.947 -0.468 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.271 4.680 -2.170 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -3.000 6.830 -2.615 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.766 6.249 -1.515 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -1.048 5.755 -3.760 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -1.450 4.236 -2.985 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.680 4.250 -4.079 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.314 5.792 -4.828 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -1.362 4.724 -5.992 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -1.819 3.183 -5.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.674 3.425 -7.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -3.956 3.343 -6.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.513 4.836 -7.087 1.00 0.00 H new ATOM 81 N ARG A 6 -2.461 4.373 0.566 1.00 0.00 N ATOM 82 CA ARG A 6 -1.871 3.385 1.458 1.00 0.00 C ATOM 83 C ARG A 6 -2.909 2.361 1.880 1.00 0.00 C ATOM 84 O ARG A 6 -2.631 1.168 1.900 1.00 0.00 O ATOM 85 CB ARG A 6 -1.210 4.027 2.683 1.00 0.00 C ATOM 86 CG ARG A 6 0.051 4.814 2.371 1.00 0.00 C ATOM 87 CD ARG A 6 0.689 5.366 3.637 1.00 0.00 C ATOM 88 NE ARG A 6 1.938 6.082 3.350 1.00 0.00 N ATOM 89 CZ ARG A 6 2.631 6.820 4.226 1.00 0.00 C ATOM 90 NH1 ARG A 6 2.242 6.905 5.497 1.00 0.00 N ATOM 91 NH2 ARG A 6 3.735 7.443 3.822 1.00 0.00 N ATOM 0 H ARG A 6 -2.458 5.327 0.926 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.083 2.878 0.901 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.929 4.690 3.164 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -0.968 3.245 3.402 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.763 4.172 1.853 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -0.189 5.635 1.695 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.010 6.039 4.133 1.00 0.00 H new ATOM 0 HD3 ARG A 6 0.889 4.548 4.329 1.00 0.00 H new ATOM 0 HE ARG A 6 2.309 6.011 2.403 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.410 6.405 5.810 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.776 7.470 6.157 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.045 7.355 2.854 1.00 0.00 H new ATOM 0 HH22 ARG A 6 4.271 8.008 4.480 1.00 0.00 H new ATOM 105 N LYS A 7 -4.123 2.826 2.162 1.00 0.00 N ATOM 106 CA LYS A 7 -5.199 1.932 2.540 1.00 0.00 C ATOM 107 C LYS A 7 -5.583 1.060 1.375 1.00 0.00 C ATOM 108 O LYS A 7 -5.831 -0.119 1.548 1.00 0.00 O ATOM 109 CB LYS A 7 -6.433 2.695 3.012 1.00 0.00 C ATOM 110 CG LYS A 7 -7.573 1.788 3.492 1.00 0.00 C ATOM 111 CD LYS A 7 -7.125 0.888 4.641 1.00 0.00 C ATOM 112 CE LYS A 7 -8.248 -0.008 5.137 1.00 0.00 C ATOM 113 NZ LYS A 7 -9.373 0.767 5.696 1.00 0.00 N ATOM 0 H LYS A 7 -4.380 3.813 2.135 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.833 1.321 3.365 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.147 3.364 3.823 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.797 3.320 2.196 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.415 2.400 3.815 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.925 1.174 2.663 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.288 0.272 4.313 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.763 1.504 5.464 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.608 -0.626 4.314 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.861 -0.685 5.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -10.018 0.127 6.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.007 1.483 6.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.887 1.238 4.925 1.00 0.00 H new ATOM 127 N GLU A 8 -5.629 1.653 0.198 1.00 0.00 N ATOM 128 CA GLU A 8 -5.996 0.948 -1.009 1.00 0.00 C ATOM 129 C GLU A 8 -5.054 -0.248 -1.228 1.00 0.00 C ATOM 130 O GLU A 8 -5.501 -1.366 -1.478 1.00 0.00 O ATOM 131 CB GLU A 8 -5.965 1.909 -2.208 1.00 0.00 C ATOM 132 CG GLU A 8 -6.448 1.321 -3.527 1.00 0.00 C ATOM 133 CD GLU A 8 -7.877 0.837 -3.467 1.00 0.00 C ATOM 134 OE1 GLU A 8 -8.804 1.681 -3.352 1.00 0.00 O ATOM 135 OE2 GLU A 8 -8.103 -0.386 -3.562 1.00 0.00 O ATOM 0 H GLU A 8 -5.412 2.639 0.054 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.011 0.564 -0.909 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.578 2.779 -1.971 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.943 2.265 -2.341 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -6.358 2.074 -4.309 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.800 0.491 -3.808 1.00 0.00 H new ATOM 142 N CYS A 9 -3.766 -0.013 -1.068 1.00 0.00 N ATOM 143 CA CYS A 9 -2.784 -1.069 -1.231 1.00 0.00 C ATOM 144 C CYS A 9 -2.798 -2.060 -0.067 1.00 0.00 C ATOM 145 O CYS A 9 -2.543 -3.241 -0.264 1.00 0.00 O ATOM 146 CB CYS A 9 -1.395 -0.499 -1.439 1.00 0.00 C ATOM 147 SG CYS A 9 -1.215 0.466 -2.976 1.00 0.00 S ATOM 0 H CYS A 9 -3.375 0.897 -0.826 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.064 -1.623 -2.127 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.143 0.137 -0.591 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.675 -1.317 -1.449 1.00 0.00 H new ATOM 152 N GLU A 10 -3.107 -1.582 1.129 1.00 0.00 N ATOM 153 CA GLU A 10 -3.204 -2.434 2.319 1.00 0.00 C ATOM 154 C GLU A 10 -4.386 -3.385 2.147 1.00 0.00 C ATOM 155 O GLU A 10 -4.289 -4.582 2.400 1.00 0.00 O ATOM 156 CB GLU A 10 -3.351 -1.524 3.568 1.00 0.00 C ATOM 157 CG GLU A 10 -3.319 -2.196 4.948 1.00 0.00 C ATOM 158 CD GLU A 10 -4.644 -2.752 5.421 1.00 0.00 C ATOM 159 OE1 GLU A 10 -5.510 -1.963 5.854 1.00 0.00 O ATOM 160 OE2 GLU A 10 -4.822 -3.975 5.453 1.00 0.00 O ATOM 0 H GLU A 10 -3.298 -0.596 1.309 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.309 -3.041 2.452 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.553 -0.782 3.538 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.293 -0.983 3.480 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.590 -3.006 4.924 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.965 -1.471 5.680 1.00 0.00 H new ATOM 167 N LYS A 11 -5.461 -2.833 1.656 1.00 0.00 N ATOM 168 CA LYS A 11 -6.688 -3.548 1.399 1.00 0.00 C ATOM 169 C LYS A 11 -6.524 -4.541 0.230 1.00 0.00 C ATOM 170 O LYS A 11 -6.978 -5.695 0.308 1.00 0.00 O ATOM 171 CB LYS A 11 -7.785 -2.519 1.101 1.00 0.00 C ATOM 172 CG LYS A 11 -9.113 -3.086 0.680 1.00 0.00 C ATOM 173 CD LYS A 11 -10.103 -1.976 0.391 1.00 0.00 C ATOM 174 CE LYS A 11 -11.376 -2.526 -0.209 1.00 0.00 C ATOM 175 NZ LYS A 11 -11.143 -3.147 -1.534 1.00 0.00 N ATOM 0 H LYS A 11 -5.512 -1.843 1.415 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.960 -4.139 2.274 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.937 -1.909 1.991 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.429 -1.853 0.315 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.984 -3.705 -0.208 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.503 -3.733 1.466 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.333 -1.441 1.312 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.656 -1.255 -0.294 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.805 -3.265 0.467 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.106 -1.723 -0.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.042 -3.203 -2.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.466 -2.570 -2.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.757 -4.104 -1.406 1.00 0.00 H new ATOM 189 N LYS A 12 -5.877 -4.105 -0.833 1.00 0.00 N ATOM 190 CA LYS A 12 -5.688 -4.941 -2.007 1.00 0.00 C ATOM 191 C LYS A 12 -4.631 -6.020 -1.794 1.00 0.00 C ATOM 192 O LYS A 12 -4.893 -7.204 -2.018 1.00 0.00 O ATOM 193 CB LYS A 12 -5.321 -4.093 -3.243 1.00 0.00 C ATOM 194 CG LYS A 12 -5.067 -4.906 -4.521 1.00 0.00 C ATOM 195 CD LYS A 12 -6.305 -5.680 -4.955 1.00 0.00 C ATOM 196 CE LYS A 12 -6.024 -6.582 -6.153 1.00 0.00 C ATOM 197 NZ LYS A 12 -5.543 -5.831 -7.334 1.00 0.00 N ATOM 0 H LYS A 12 -5.471 -3.173 -0.910 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.642 -5.438 -2.181 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.126 -3.383 -3.433 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.429 -3.509 -3.016 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.758 -4.235 -5.323 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.245 -5.601 -4.352 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.665 -6.285 -4.123 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.101 -4.979 -5.208 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.280 -7.328 -5.874 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.933 -7.122 -6.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.465 -6.475 -8.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.215 -5.070 -7.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.610 -5.420 -7.128 1.00 0.00 H new ATOM 211 N TYR A 13 -3.467 -5.624 -1.350 1.00 0.00 N ATOM 212 CA TYR A 13 -2.345 -6.529 -1.293 1.00 0.00 C ATOM 213 C TYR A 13 -2.275 -7.312 -0.017 1.00 0.00 C ATOM 214 O TYR A 13 -2.297 -6.759 1.088 1.00 0.00 O ATOM 215 CB TYR A 13 -1.020 -5.807 -1.556 1.00 0.00 C ATOM 216 CG TYR A 13 -0.890 -5.279 -2.962 1.00 0.00 C ATOM 217 CD1 TYR A 13 -1.390 -4.036 -3.310 1.00 0.00 C ATOM 218 CD2 TYR A 13 -0.281 -6.036 -3.945 1.00 0.00 C ATOM 219 CE1 TYR A 13 -1.290 -3.563 -4.595 1.00 0.00 C ATOM 220 CE2 TYR A 13 -0.171 -5.570 -5.231 1.00 0.00 C ATOM 221 CZ TYR A 13 -0.678 -4.336 -5.552 1.00 0.00 C ATOM 222 OH TYR A 13 -0.579 -3.880 -6.838 1.00 0.00 O ATOM 0 H TYR A 13 -3.269 -4.679 -1.021 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.513 -7.250 -2.093 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.922 -4.978 -0.855 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.196 -6.492 -1.356 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.868 -3.427 -2.557 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.115 -7.010 -3.697 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.689 -2.592 -4.851 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.312 -6.172 -5.987 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.118 -4.548 -7.387 1.00 0.00 H new ATOM 232 N THR A 14 -2.236 -8.598 -0.176 1.00 0.00 N ATOM 233 CA THR A 14 -2.023 -9.494 0.900 1.00 0.00 C ATOM 234 C THR A 14 -0.529 -9.776 0.982 1.00 0.00 C ATOM 235 O THR A 14 0.015 -10.057 2.050 1.00 0.00 O ATOM 236 CB THR A 14 -2.824 -10.797 0.687 1.00 0.00 C ATOM 237 OG1 THR A 14 -2.606 -11.298 -0.653 1.00 0.00 O ATOM 238 CG2 THR A 14 -4.311 -10.556 0.905 1.00 0.00 C ATOM 0 H THR A 14 -2.355 -9.057 -1.079 1.00 0.00 H new ATOM 0 HA THR A 14 -2.369 -9.055 1.836 1.00 0.00 H new ATOM 0 HB THR A 14 -2.478 -11.534 1.412 1.00 0.00 H new ATOM 0 HG1 THR A 14 -3.116 -12.125 -0.780 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.857 -11.487 0.750 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.477 -10.203 1.923 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.665 -9.805 0.198 1.00 0.00 H new ATOM 246 N ASP A 15 0.130 -9.655 -0.177 1.00 0.00 N ATOM 247 CA ASP A 15 1.570 -9.813 -0.300 1.00 0.00 C ATOM 248 C ASP A 15 2.265 -8.719 0.473 1.00 0.00 C ATOM 249 O ASP A 15 2.082 -7.536 0.170 1.00 0.00 O ATOM 250 CB ASP A 15 2.008 -9.742 -1.764 1.00 0.00 C ATOM 251 CG ASP A 15 3.513 -9.832 -1.922 1.00 0.00 C ATOM 252 OD1 ASP A 15 4.183 -8.792 -1.995 1.00 0.00 O ATOM 253 OD2 ASP A 15 4.044 -10.953 -1.993 1.00 0.00 O ATOM 0 H ASP A 15 -0.334 -9.442 -1.060 1.00 0.00 H new ATOM 0 HA ASP A 15 1.841 -10.790 0.100 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.538 -10.553 -2.321 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.655 -8.808 -2.201 1.00 0.00 H new ATOM 258 N PRO A 16 3.082 -9.085 1.466 1.00 0.00 N ATOM 259 CA PRO A 16 3.728 -8.127 2.350 1.00 0.00 C ATOM 260 C PRO A 16 4.689 -7.192 1.632 1.00 0.00 C ATOM 261 O PRO A 16 4.805 -6.026 1.998 1.00 0.00 O ATOM 262 CB PRO A 16 4.492 -9.002 3.352 1.00 0.00 C ATOM 263 CG PRO A 16 4.669 -10.303 2.657 1.00 0.00 C ATOM 264 CD PRO A 16 3.447 -10.476 1.810 1.00 0.00 C ATOM 0 HA PRO A 16 2.991 -7.467 2.808 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.453 -8.558 3.613 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.933 -9.122 4.280 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.572 -10.302 2.047 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.769 -11.119 3.372 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.653 -11.071 0.920 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.648 -10.981 2.353 1.00 0.00 H new ATOM 272 N LYS A 17 5.328 -7.680 0.596 1.00 0.00 N ATOM 273 CA LYS A 17 6.343 -6.920 -0.083 1.00 0.00 C ATOM 274 C LYS A 17 5.723 -5.798 -0.891 1.00 0.00 C ATOM 275 O LYS A 17 6.050 -4.643 -0.685 1.00 0.00 O ATOM 276 CB LYS A 17 7.218 -7.834 -0.956 1.00 0.00 C ATOM 277 CG LYS A 17 7.894 -8.966 -0.175 1.00 0.00 C ATOM 278 CD LYS A 17 8.843 -8.435 0.897 1.00 0.00 C ATOM 279 CE LYS A 17 9.434 -9.561 1.741 1.00 0.00 C ATOM 280 NZ LYS A 17 10.217 -10.528 0.945 1.00 0.00 N ATOM 0 H LYS A 17 5.159 -8.607 0.205 1.00 0.00 H new ATOM 0 HA LYS A 17 6.992 -6.465 0.665 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.603 -8.266 -1.745 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.985 -7.232 -1.443 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.132 -9.589 0.292 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.447 -9.603 -0.865 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.649 -7.875 0.423 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.308 -7.739 1.543 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.073 -9.132 2.513 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.627 -10.087 2.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.677 -11.210 1.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.584 -11.034 0.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 10.942 -10.021 0.399 1.00 0.00 H new ATOM 294 N LYS A 18 4.782 -6.137 -1.754 1.00 0.00 N ATOM 295 CA LYS A 18 4.116 -5.152 -2.620 1.00 0.00 C ATOM 296 C LYS A 18 3.290 -4.165 -1.789 1.00 0.00 C ATOM 297 O LYS A 18 3.210 -2.972 -2.102 1.00 0.00 O ATOM 298 CB LYS A 18 3.225 -5.859 -3.639 1.00 0.00 C ATOM 299 CG LYS A 18 3.960 -6.879 -4.485 1.00 0.00 C ATOM 300 CD LYS A 18 3.027 -7.596 -5.441 1.00 0.00 C ATOM 301 CE LYS A 18 3.747 -8.716 -6.175 1.00 0.00 C ATOM 302 NZ LYS A 18 4.236 -9.765 -5.246 1.00 0.00 N ATOM 0 H LYS A 18 4.452 -7.094 -1.882 1.00 0.00 H new ATOM 0 HA LYS A 18 4.885 -4.592 -3.152 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.410 -6.356 -3.113 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.774 -5.113 -4.294 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.748 -6.382 -5.051 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.445 -7.608 -3.836 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.180 -8.005 -4.889 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.624 -6.885 -6.162 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.072 -9.164 -6.905 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.589 -8.303 -6.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.504 -10.611 -5.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.064 -9.410 -4.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.483 -10.010 -4.572 1.00 0.00 H new ATOM 316 N ARG A 19 2.696 -4.672 -0.725 1.00 0.00 N ATOM 317 CA ARG A 19 1.920 -3.867 0.205 1.00 0.00 C ATOM 318 C ARG A 19 2.832 -2.838 0.888 1.00 0.00 C ATOM 319 O ARG A 19 2.484 -1.640 1.002 1.00 0.00 O ATOM 320 CB ARG A 19 1.273 -4.802 1.223 1.00 0.00 C ATOM 321 CG ARG A 19 0.451 -4.157 2.306 1.00 0.00 C ATOM 322 CD ARG A 19 -0.144 -5.236 3.184 1.00 0.00 C ATOM 323 NE ARG A 19 -0.757 -4.719 4.400 1.00 0.00 N ATOM 324 CZ ARG A 19 -1.465 -5.462 5.258 1.00 0.00 C ATOM 325 NH1 ARG A 19 -1.815 -6.706 4.933 1.00 0.00 N ATOM 326 NH2 ARG A 19 -1.844 -4.956 6.420 1.00 0.00 N ATOM 0 H ARG A 19 2.738 -5.661 -0.478 1.00 0.00 H new ATOM 0 HA ARG A 19 1.139 -3.317 -0.319 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.636 -5.503 0.684 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.061 -5.387 1.697 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.072 -3.488 2.901 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.341 -3.551 1.866 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.893 -5.786 2.614 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.637 -5.947 3.454 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.639 -3.728 4.611 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.543 -7.093 4.029 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.355 -7.272 5.588 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.596 -3.997 6.664 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.384 -5.525 7.072 1.00 0.00 H new ATOM 340 N GLU A 20 4.004 -3.300 1.301 1.00 0.00 N ATOM 341 CA GLU A 20 5.005 -2.453 1.917 1.00 0.00 C ATOM 342 C GLU A 20 5.522 -1.439 0.904 1.00 0.00 C ATOM 343 O GLU A 20 5.608 -0.254 1.196 1.00 0.00 O ATOM 344 CB GLU A 20 6.150 -3.312 2.462 1.00 0.00 C ATOM 345 CG GLU A 20 7.245 -2.544 3.156 1.00 0.00 C ATOM 346 CD GLU A 20 6.732 -1.706 4.287 1.00 0.00 C ATOM 347 OE1 GLU A 20 6.597 -0.485 4.124 1.00 0.00 O ATOM 348 OE2 GLU A 20 6.429 -2.248 5.372 1.00 0.00 O ATOM 0 H GLU A 20 4.284 -4.277 1.216 1.00 0.00 H new ATOM 0 HA GLU A 20 4.557 -1.909 2.749 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.738 -4.040 3.161 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.587 -3.874 1.637 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.990 -3.243 3.535 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.749 -1.903 2.433 1.00 0.00 H new ATOM 355 N GLU A 21 5.818 -1.911 -0.302 1.00 0.00 N ATOM 356 CA GLU A 21 6.303 -1.058 -1.384 1.00 0.00 C ATOM 357 C GLU A 21 5.353 0.067 -1.655 1.00 0.00 C ATOM 358 O GLU A 21 5.771 1.204 -1.848 1.00 0.00 O ATOM 359 CB GLU A 21 6.488 -1.837 -2.667 1.00 0.00 C ATOM 360 CG GLU A 21 7.573 -2.875 -2.614 1.00 0.00 C ATOM 361 CD GLU A 21 8.916 -2.292 -2.306 1.00 0.00 C ATOM 362 OE1 GLU A 21 9.595 -1.844 -3.239 1.00 0.00 O ATOM 363 OE2 GLU A 21 9.354 -2.347 -1.144 1.00 0.00 O ATOM 0 H GLU A 21 5.729 -2.894 -0.558 1.00 0.00 H new ATOM 0 HA GLU A 21 7.264 -0.662 -1.055 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.547 -2.326 -2.920 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.710 -1.138 -3.473 1.00 0.00 H new ATOM 0 HG2 GLU A 21 7.322 -3.618 -1.857 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.618 -3.396 -3.570 1.00 0.00 H new ATOM 370 N CYS A 22 4.075 -0.240 -1.670 1.00 0.00 N ATOM 371 CA CYS A 22 3.098 0.770 -1.906 1.00 0.00 C ATOM 372 C CYS A 22 3.066 1.744 -0.740 1.00 0.00 C ATOM 373 O CYS A 22 3.077 2.938 -0.948 1.00 0.00 O ATOM 374 CB CYS A 22 1.714 0.202 -2.184 1.00 0.00 C ATOM 375 SG CYS A 22 0.503 1.484 -2.688 1.00 0.00 S ATOM 0 H CYS A 22 3.701 -1.177 -1.521 1.00 0.00 H new ATOM 0 HA CYS A 22 3.393 1.302 -2.810 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.787 -0.550 -2.969 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.349 -0.304 -1.291 1.00 0.00 H new ATOM 380 N LYS A 23 3.120 1.229 0.490 1.00 0.00 N ATOM 381 CA LYS A 23 3.136 2.086 1.685 1.00 0.00 C ATOM 382 C LYS A 23 4.376 3.011 1.694 1.00 0.00 C ATOM 383 O LYS A 23 4.347 4.119 2.245 1.00 0.00 O ATOM 384 CB LYS A 23 3.026 1.226 2.962 1.00 0.00 C ATOM 385 CG LYS A 23 3.125 1.990 4.283 1.00 0.00 C ATOM 386 CD LYS A 23 2.606 1.165 5.467 1.00 0.00 C ATOM 387 CE LYS A 23 3.300 -0.188 5.618 1.00 0.00 C ATOM 388 NZ LYS A 23 4.733 -0.071 5.924 1.00 0.00 N ATOM 0 H LYS A 23 3.153 0.229 0.688 1.00 0.00 H new ATOM 0 HA LYS A 23 2.266 2.742 1.660 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.074 0.695 2.940 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.812 0.472 2.939 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.163 2.268 4.463 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.555 2.916 4.209 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.740 1.737 6.385 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.535 1.003 5.345 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.811 -0.754 6.411 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.177 -0.757 4.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.099 -0.995 6.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.245 0.241 5.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.870 0.624 6.685 1.00 0.00 H new ATOM 402 N ARG A 24 5.435 2.555 1.063 1.00 0.00 N ATOM 403 CA ARG A 24 6.646 3.337 0.888 1.00 0.00 C ATOM 404 C ARG A 24 6.478 4.354 -0.252 1.00 0.00 C ATOM 405 O ARG A 24 7.011 5.457 -0.194 1.00 0.00 O ATOM 406 CB ARG A 24 7.836 2.410 0.582 1.00 0.00 C ATOM 407 CG ARG A 24 8.239 1.501 1.731 1.00 0.00 C ATOM 408 CD ARG A 24 9.310 0.498 1.309 1.00 0.00 C ATOM 409 NE ARG A 24 9.794 -0.279 2.454 1.00 0.00 N ATOM 410 CZ ARG A 24 10.426 -1.467 2.400 1.00 0.00 C ATOM 411 NH1 ARG A 24 10.518 -2.146 1.260 1.00 0.00 N ATOM 412 NH2 ARG A 24 10.898 -2.013 3.515 1.00 0.00 N ATOM 0 H ARG A 24 5.484 1.623 0.652 1.00 0.00 H new ATOM 0 HA ARG A 24 6.838 3.878 1.814 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.587 1.794 -0.282 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.694 3.021 0.301 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.612 2.104 2.559 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.363 0.965 2.096 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.903 -0.176 0.555 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.144 1.026 0.847 1.00 0.00 H new ATOM 0 HE ARG A 24 9.637 0.118 3.380 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.106 -1.768 0.407 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.001 -3.044 1.239 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.781 -1.533 4.407 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.377 -2.913 3.479 1.00 0.00 H new ATOM 426 N LYS A 25 5.680 4.006 -1.241 1.00 0.00 N ATOM 427 CA LYS A 25 5.524 4.807 -2.458 1.00 0.00 C ATOM 428 C LYS A 25 4.452 5.879 -2.269 1.00 0.00 C ATOM 429 O LYS A 25 4.589 7.023 -2.724 1.00 0.00 O ATOM 430 CB LYS A 25 5.122 3.876 -3.619 1.00 0.00 C ATOM 431 CG LYS A 25 4.978 4.548 -4.986 1.00 0.00 C ATOM 432 CD LYS A 25 4.394 3.585 -6.034 1.00 0.00 C ATOM 433 CE LYS A 25 5.267 2.345 -6.259 1.00 0.00 C ATOM 434 NZ LYS A 25 6.583 2.676 -6.839 1.00 0.00 N ATOM 0 H LYS A 25 5.115 3.157 -1.232 1.00 0.00 H new ATOM 0 HA LYS A 25 6.469 5.303 -2.680 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.866 3.084 -3.700 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.175 3.399 -3.367 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.333 5.422 -4.896 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.952 4.904 -5.321 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.400 3.270 -5.716 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.274 4.115 -6.979 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.412 1.830 -5.309 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.746 1.653 -6.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.127 1.802 -6.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.449 3.159 -7.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.102 3.301 -6.189 1.00 0.00 H new ATOM 448 N ALA A 26 3.403 5.504 -1.609 1.00 0.00 N ATOM 449 CA ALA A 26 2.276 6.354 -1.409 1.00 0.00 C ATOM 450 C ALA A 26 2.440 7.197 -0.179 1.00 0.00 C ATOM 451 O ALA A 26 2.866 6.717 0.866 1.00 0.00 O ATOM 452 CB ALA A 26 1.019 5.525 -1.300 1.00 0.00 C ATOM 0 H ALA A 26 3.305 4.581 -1.187 1.00 0.00 H new ATOM 0 HA ALA A 26 2.199 7.021 -2.268 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.162 6.181 -1.147 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.879 4.954 -2.218 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.107 4.841 -0.456 1.00 0.00 H new TER 458 ALA A 26