USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=11 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 Set 1.1: A 12 LYS NZ :NH3+ -173:sc= 1.52 (180deg=0.236) USER MOD Set 1.2: A 13 TYR OH : rot 180:sc= 0.546 USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ -178:sc= -0.157 (180deg=-0.161) USER MOD Single : A 5 LYS NZ :NH3+ 169:sc= 1.66 (180deg=1.53) USER MOD Single : A 7 LYS NZ :NH3+ 165:sc= -0.0321 (180deg=-0.24) USER MOD Single : A 11 LYS NZ :NH3+ -178:sc= 1.29 (180deg=1.16) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.101 USER MOD Single : A 17 LYS NZ :NH3+ 151:sc= 1.29 (180deg=1.06) USER MOD Single : A 18 LYS NZ :NH3+ -167:sc= -0.0736 (180deg=-0.297) USER MOD Single : A 23 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.0045) USER MOD Single : A 25 LYS NZ :NH3+ 172:sc=-0.00132 (180deg=-0.101) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 2.130 8.548 -0.804 1.00 0.00 N ATOM 2 CA HIS A 1 2.202 9.494 0.309 1.00 0.00 C ATOM 3 C HIS A 1 0.807 9.932 0.729 1.00 0.00 C ATOM 4 O HIS A 1 0.633 10.585 1.748 1.00 0.00 O ATOM 5 CB HIS A 1 3.040 10.737 -0.069 1.00 0.00 C ATOM 6 CG HIS A 1 4.466 10.434 -0.423 1.00 0.00 C ATOM 7 ND1 HIS A 1 4.939 10.388 -1.713 1.00 0.00 N ATOM 8 CD2 HIS A 1 5.519 10.141 0.371 1.00 0.00 C ATOM 9 CE1 HIS A 1 6.233 10.064 -1.675 1.00 0.00 C ATOM 10 NE2 HIS A 1 6.642 9.900 -0.424 1.00 0.00 N ATOM 0 H3 HIS A 1 3.089 8.234 -1.055 1.00 0.00 H new ATOM 0 HA HIS A 1 2.687 8.985 1.142 1.00 0.00 H new ATOM 0 HB2 HIS A 1 2.566 11.237 -0.914 1.00 0.00 H new ATOM 0 HB3 HIS A 1 3.026 11.438 0.765 1.00 0.00 H new ATOM 0 HD2 HIS A 1 5.496 10.100 1.450 1.00 0.00 H new ATOM 0 HE1 HIS A 1 6.862 9.951 -2.545 1.00 0.00 H new ATOM 0 HE2 HIS A 1 7.579 9.650 -0.109 1.00 0.00 H new ATOM 18 N ASP A 2 -0.179 9.564 -0.052 1.00 0.00 N ATOM 19 CA ASP A 2 -1.553 9.932 0.243 1.00 0.00 C ATOM 20 C ASP A 2 -2.181 8.896 1.134 1.00 0.00 C ATOM 21 O ASP A 2 -1.869 7.713 1.007 1.00 0.00 O ATOM 22 CB ASP A 2 -2.387 10.107 -1.036 1.00 0.00 C ATOM 23 CG ASP A 2 -1.982 11.316 -1.838 1.00 0.00 C ATOM 24 OD1 ASP A 2 -2.388 12.450 -1.481 1.00 0.00 O ATOM 25 OD2 ASP A 2 -1.270 11.168 -2.851 1.00 0.00 O ATOM 0 H ASP A 2 -0.061 9.009 -0.900 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.536 10.893 0.757 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.285 9.216 -1.655 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.440 10.191 -0.768 1.00 0.00 H new ATOM 30 N PRO A 3 -3.086 9.312 2.047 1.00 0.00 N ATOM 31 CA PRO A 3 -3.742 8.414 3.020 1.00 0.00 C ATOM 32 C PRO A 3 -4.465 7.220 2.379 1.00 0.00 C ATOM 33 O PRO A 3 -4.680 6.189 3.041 1.00 0.00 O ATOM 34 CB PRO A 3 -4.737 9.321 3.764 1.00 0.00 C ATOM 35 CG PRO A 3 -4.836 10.561 2.943 1.00 0.00 C ATOM 36 CD PRO A 3 -3.526 10.707 2.236 1.00 0.00 C ATOM 0 HA PRO A 3 -3.001 7.952 3.672 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -5.709 8.838 3.864 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -4.387 9.544 4.772 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -5.656 10.489 2.229 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -5.036 11.428 3.572 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -3.638 11.226 1.284 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -2.811 11.278 2.828 1.00 0.00 H new ATOM 44 N GLU A 4 -4.805 7.349 1.097 1.00 0.00 N ATOM 45 CA GLU A 4 -5.450 6.286 0.333 1.00 0.00 C ATOM 46 C GLU A 4 -4.583 5.021 0.312 1.00 0.00 C ATOM 47 O GLU A 4 -5.111 3.915 0.305 1.00 0.00 O ATOM 48 CB GLU A 4 -5.719 6.763 -1.107 1.00 0.00 C ATOM 49 CG GLU A 4 -6.420 5.750 -2.011 1.00 0.00 C ATOM 50 CD GLU A 4 -6.654 6.284 -3.403 1.00 0.00 C ATOM 51 OE1 GLU A 4 -7.632 7.034 -3.610 1.00 0.00 O ATOM 52 OE2 GLU A 4 -5.866 5.980 -4.320 1.00 0.00 O ATOM 0 H GLU A 4 -4.639 8.199 0.558 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.397 6.044 0.816 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.325 7.668 -1.065 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.768 7.037 -1.565 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.819 4.843 -2.069 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.375 5.471 -1.567 1.00 0.00 H new ATOM 59 N LYS A 5 -3.254 5.203 0.384 1.00 0.00 N ATOM 60 CA LYS A 5 -2.304 4.099 0.262 1.00 0.00 C ATOM 61 C LYS A 5 -2.539 3.009 1.304 1.00 0.00 C ATOM 62 O LYS A 5 -2.461 1.835 0.983 1.00 0.00 O ATOM 63 CB LYS A 5 -0.843 4.587 0.319 1.00 0.00 C ATOM 64 CG LYS A 5 -0.360 5.072 1.679 1.00 0.00 C ATOM 65 CD LYS A 5 1.111 5.408 1.635 1.00 0.00 C ATOM 66 CE LYS A 5 1.603 5.927 2.964 1.00 0.00 C ATOM 67 NZ LYS A 5 3.038 6.286 2.917 1.00 0.00 N ATOM 0 H LYS A 5 -2.817 6.113 0.527 1.00 0.00 H new ATOM 0 HA LYS A 5 -2.480 3.661 -0.721 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.195 3.773 -0.007 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -0.722 5.398 -0.399 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.930 5.951 1.980 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -0.540 4.303 2.430 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.679 4.520 1.358 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.291 6.156 0.863 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.019 6.801 3.252 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.443 5.170 3.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.294 6.807 3.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.611 5.420 2.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.219 6.883 2.085 1.00 0.00 H new ATOM 81 N ARG A 6 -2.871 3.398 2.536 1.00 0.00 N ATOM 82 CA ARG A 6 -3.091 2.417 3.587 1.00 0.00 C ATOM 83 C ARG A 6 -4.271 1.551 3.254 1.00 0.00 C ATOM 84 O ARG A 6 -4.170 0.323 3.220 1.00 0.00 O ATOM 85 CB ARG A 6 -3.324 3.060 4.958 1.00 0.00 C ATOM 86 CG ARG A 6 -2.114 3.697 5.613 1.00 0.00 C ATOM 87 CD ARG A 6 -2.473 4.111 7.030 1.00 0.00 C ATOM 88 NE ARG A 6 -1.336 4.595 7.810 1.00 0.00 N ATOM 89 CZ ARG A 6 -1.273 4.549 9.153 1.00 0.00 C ATOM 90 NH1 ARG A 6 -2.265 3.999 9.855 1.00 0.00 N ATOM 91 NH2 ARG A 6 -0.219 5.026 9.785 1.00 0.00 N ATOM 0 H ARG A 6 -2.991 4.370 2.823 1.00 0.00 H new ATOM 0 HA ARG A 6 -2.181 1.819 3.644 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.097 3.821 4.852 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -3.717 2.298 5.631 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -1.281 2.994 5.627 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -1.790 4.565 5.039 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.232 4.892 6.989 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -2.919 3.260 7.545 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.543 4.991 7.306 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.076 3.611 9.374 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -2.212 3.967 10.873 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.553 5.432 9.256 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.175 4.989 10.803 1.00 0.00 H new ATOM 105 N LYS A 7 -5.363 2.198 2.943 1.00 0.00 N ATOM 106 CA LYS A 7 -6.599 1.521 2.691 1.00 0.00 C ATOM 107 C LYS A 7 -6.506 0.703 1.423 1.00 0.00 C ATOM 108 O LYS A 7 -6.664 -0.509 1.454 1.00 0.00 O ATOM 109 CB LYS A 7 -7.738 2.533 2.588 1.00 0.00 C ATOM 110 CG LYS A 7 -9.120 1.914 2.537 1.00 0.00 C ATOM 111 CD LYS A 7 -10.191 2.980 2.427 1.00 0.00 C ATOM 112 CE LYS A 7 -11.587 2.382 2.503 1.00 0.00 C ATOM 113 NZ LYS A 7 -11.864 1.763 3.818 1.00 0.00 N ATOM 0 H LYS A 7 -5.416 3.213 2.858 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.803 0.845 3.521 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.687 3.208 3.442 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.591 3.138 1.694 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -9.187 1.237 1.685 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -9.288 1.317 3.433 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -10.063 3.709 3.227 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -10.075 3.517 1.485 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -12.324 3.161 2.309 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -11.701 1.632 1.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -12.886 1.600 3.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -11.360 0.856 3.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -11.541 2.398 4.576 1.00 0.00 H new ATOM 127 N GLU A 8 -6.165 1.369 0.338 1.00 0.00 N ATOM 128 CA GLU A 8 -6.150 0.770 -0.976 1.00 0.00 C ATOM 129 C GLU A 8 -5.120 -0.362 -1.045 1.00 0.00 C ATOM 130 O GLU A 8 -5.376 -1.412 -1.628 1.00 0.00 O ATOM 131 CB GLU A 8 -5.822 1.836 -2.023 1.00 0.00 C ATOM 132 CG GLU A 8 -6.178 1.462 -3.452 1.00 0.00 C ATOM 133 CD GLU A 8 -7.673 1.393 -3.662 1.00 0.00 C ATOM 134 OE1 GLU A 8 -8.329 2.454 -3.657 1.00 0.00 O ATOM 135 OE2 GLU A 8 -8.226 0.296 -3.860 1.00 0.00 O ATOM 0 H GLU A 8 -5.888 2.351 0.347 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.136 0.351 -1.179 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.348 2.754 -1.762 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.755 2.055 -1.975 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.749 2.194 -4.136 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.732 0.498 -3.696 1.00 0.00 H new ATOM 142 N CYS A 9 -3.985 -0.185 -0.400 1.00 0.00 N ATOM 143 CA CYS A 9 -2.954 -1.192 -0.493 1.00 0.00 C ATOM 144 C CYS A 9 -3.112 -2.325 0.494 1.00 0.00 C ATOM 145 O CYS A 9 -2.645 -3.413 0.232 1.00 0.00 O ATOM 146 CB CYS A 9 -1.537 -0.615 -0.524 1.00 0.00 C ATOM 147 SG CYS A 9 -1.192 0.335 -2.048 1.00 0.00 S ATOM 0 H CYS A 9 -3.758 0.624 0.179 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.105 -1.647 -1.472 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.394 0.031 0.342 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.816 -1.428 -0.437 1.00 0.00 H new ATOM 152 N GLU A 10 -3.785 -2.104 1.615 1.00 0.00 N ATOM 153 CA GLU A 10 -4.045 -3.218 2.516 1.00 0.00 C ATOM 154 C GLU A 10 -5.199 -4.046 1.935 1.00 0.00 C ATOM 155 O GLU A 10 -5.263 -5.272 2.078 1.00 0.00 O ATOM 156 CB GLU A 10 -4.359 -2.728 3.928 1.00 0.00 C ATOM 157 CG GLU A 10 -4.453 -3.835 4.954 1.00 0.00 C ATOM 158 CD GLU A 10 -4.712 -3.319 6.337 1.00 0.00 C ATOM 159 OE1 GLU A 10 -5.886 -3.211 6.730 1.00 0.00 O ATOM 160 OE2 GLU A 10 -3.735 -3.019 7.065 1.00 0.00 O ATOM 0 H GLU A 10 -4.149 -1.200 1.915 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.155 -3.842 2.599 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.587 -2.024 4.238 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.302 -2.181 3.911 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.251 -4.521 4.671 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.525 -4.407 4.952 1.00 0.00 H new ATOM 167 N LYS A 11 -6.069 -3.350 1.253 1.00 0.00 N ATOM 168 CA LYS A 11 -7.204 -3.911 0.548 1.00 0.00 C ATOM 169 C LYS A 11 -6.741 -4.773 -0.626 1.00 0.00 C ATOM 170 O LYS A 11 -7.055 -5.955 -0.702 1.00 0.00 O ATOM 171 CB LYS A 11 -8.032 -2.735 0.039 1.00 0.00 C ATOM 172 CG LYS A 11 -9.112 -3.020 -0.975 1.00 0.00 C ATOM 173 CD LYS A 11 -9.579 -1.693 -1.532 1.00 0.00 C ATOM 174 CE LYS A 11 -10.519 -1.836 -2.698 1.00 0.00 C ATOM 175 NZ LYS A 11 -10.774 -0.522 -3.305 1.00 0.00 N ATOM 0 H LYS A 11 -6.009 -2.335 1.166 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.789 -4.550 1.210 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.499 -2.257 0.900 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.347 -2.007 -0.397 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.730 -3.657 -1.773 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.941 -3.554 -0.511 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.074 -1.129 -0.742 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.711 -1.111 -1.843 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.091 -2.511 -3.439 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.457 -2.280 -2.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.451 -0.627 -4.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.170 0.120 -2.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.882 -0.129 -3.668 1.00 0.00 H new ATOM 189 N LYS A 12 -5.979 -4.177 -1.516 1.00 0.00 N ATOM 190 CA LYS A 12 -5.562 -4.840 -2.733 1.00 0.00 C ATOM 191 C LYS A 12 -4.363 -5.759 -2.520 1.00 0.00 C ATOM 192 O LYS A 12 -4.321 -6.865 -3.061 1.00 0.00 O ATOM 193 CB LYS A 12 -5.255 -3.794 -3.810 1.00 0.00 C ATOM 194 CG LYS A 12 -4.889 -4.366 -5.173 1.00 0.00 C ATOM 195 CD LYS A 12 -4.652 -3.256 -6.182 1.00 0.00 C ATOM 196 CE LYS A 12 -4.335 -3.801 -7.567 1.00 0.00 C ATOM 197 NZ LYS A 12 -3.077 -4.580 -7.595 1.00 0.00 N ATOM 0 H LYS A 12 -5.632 -3.223 -1.418 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.385 -5.475 -3.061 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.124 -3.147 -3.925 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.434 -3.167 -3.463 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.993 -4.980 -5.085 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.689 -5.018 -5.525 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.536 -2.621 -6.236 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.828 -2.628 -5.843 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.157 -4.433 -7.902 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.262 -2.973 -8.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.844 -4.828 -8.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.307 -4.010 -7.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.195 -5.450 -7.037 1.00 0.00 H new ATOM 211 N TYR A 13 -3.419 -5.338 -1.722 1.00 0.00 N ATOM 212 CA TYR A 13 -2.205 -6.094 -1.570 1.00 0.00 C ATOM 213 C TYR A 13 -2.147 -6.839 -0.261 1.00 0.00 C ATOM 214 O TYR A 13 -1.908 -6.260 0.805 1.00 0.00 O ATOM 215 CB TYR A 13 -0.955 -5.215 -1.757 1.00 0.00 C ATOM 216 CG TYR A 13 -0.879 -4.579 -3.120 1.00 0.00 C ATOM 217 CD1 TYR A 13 -1.328 -3.284 -3.330 1.00 0.00 C ATOM 218 CD2 TYR A 13 -0.396 -5.286 -4.203 1.00 0.00 C ATOM 219 CE1 TYR A 13 -1.301 -2.718 -4.582 1.00 0.00 C ATOM 220 CE2 TYR A 13 -0.354 -4.723 -5.452 1.00 0.00 C ATOM 221 CZ TYR A 13 -0.810 -3.446 -5.637 1.00 0.00 C ATOM 222 OH TYR A 13 -0.810 -2.912 -6.891 1.00 0.00 O ATOM 0 H TYR A 13 -3.466 -4.481 -1.170 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.213 -6.840 -2.364 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.951 -4.434 -0.997 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.064 -5.822 -1.595 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.705 -2.711 -2.496 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.046 -6.298 -4.064 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.662 -1.712 -4.734 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.037 -5.285 -6.287 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.428 -3.558 -7.521 1.00 0.00 H new ATOM 232 N THR A 14 -2.407 -8.106 -0.330 1.00 0.00 N ATOM 233 CA THR A 14 -2.238 -8.977 0.785 1.00 0.00 C ATOM 234 C THR A 14 -0.751 -9.267 0.945 1.00 0.00 C ATOM 235 O THR A 14 -0.242 -9.450 2.056 1.00 0.00 O ATOM 236 CB THR A 14 -3.035 -10.269 0.551 1.00 0.00 C ATOM 237 OG1 THR A 14 -3.079 -10.547 -0.867 1.00 0.00 O ATOM 238 CG2 THR A 14 -4.446 -10.137 1.078 1.00 0.00 C ATOM 0 H THR A 14 -2.747 -8.569 -1.173 1.00 0.00 H new ATOM 0 HA THR A 14 -2.611 -8.514 1.699 1.00 0.00 H new ATOM 0 HB THR A 14 -2.543 -11.084 1.082 1.00 0.00 H new ATOM 0 HG1 THR A 14 -3.585 -11.372 -1.023 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.989 -11.065 0.900 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.417 -9.933 2.148 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.950 -9.318 0.566 1.00 0.00 H new ATOM 246 N ASP A 15 -0.067 -9.226 -0.191 1.00 0.00 N ATOM 247 CA ASP A 15 1.363 -9.445 -0.292 1.00 0.00 C ATOM 248 C ASP A 15 2.110 -8.388 0.507 1.00 0.00 C ATOM 249 O ASP A 15 1.991 -7.188 0.218 1.00 0.00 O ATOM 250 CB ASP A 15 1.786 -9.360 -1.751 1.00 0.00 C ATOM 251 CG ASP A 15 3.247 -9.662 -1.964 1.00 0.00 C ATOM 252 OD1 ASP A 15 4.081 -8.745 -1.886 1.00 0.00 O ATOM 253 OD2 ASP A 15 3.573 -10.826 -2.271 1.00 0.00 O ATOM 0 H ASP A 15 -0.508 -9.034 -1.091 1.00 0.00 H new ATOM 0 HA ASP A 15 1.600 -10.432 0.106 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.188 -10.058 -2.337 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.570 -8.360 -2.128 1.00 0.00 H new ATOM 258 N PRO A 16 2.866 -8.809 1.535 1.00 0.00 N ATOM 259 CA PRO A 16 3.611 -7.903 2.409 1.00 0.00 C ATOM 260 C PRO A 16 4.580 -7.002 1.658 1.00 0.00 C ATOM 261 O PRO A 16 4.675 -5.841 1.964 1.00 0.00 O ATOM 262 CB PRO A 16 4.373 -8.842 3.346 1.00 0.00 C ATOM 263 CG PRO A 16 3.573 -10.090 3.342 1.00 0.00 C ATOM 264 CD PRO A 16 3.038 -10.216 1.954 1.00 0.00 C ATOM 0 HA PRO A 16 2.939 -7.215 2.923 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.389 -9.019 2.992 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.453 -8.424 4.349 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.187 -10.951 3.605 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.764 -10.040 4.071 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.729 -10.750 1.302 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.095 -10.762 1.933 1.00 0.00 H new ATOM 272 N LYS A 17 5.249 -7.525 0.644 1.00 0.00 N ATOM 273 CA LYS A 17 6.250 -6.745 -0.076 1.00 0.00 C ATOM 274 C LYS A 17 5.655 -5.703 -0.993 1.00 0.00 C ATOM 275 O LYS A 17 6.089 -4.559 -0.978 1.00 0.00 O ATOM 276 CB LYS A 17 7.289 -7.618 -0.779 1.00 0.00 C ATOM 277 CG LYS A 17 8.315 -8.209 0.171 1.00 0.00 C ATOM 278 CD LYS A 17 9.200 -7.118 0.762 1.00 0.00 C ATOM 279 CE LYS A 17 10.130 -7.658 1.821 1.00 0.00 C ATOM 280 NZ LYS A 17 11.010 -6.600 2.365 1.00 0.00 N ATOM 0 H LYS A 17 5.121 -8.477 0.301 1.00 0.00 H new ATOM 0 HA LYS A 17 6.786 -6.188 0.692 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.780 -8.427 -1.303 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.803 -7.023 -1.534 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.808 -8.746 0.973 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.931 -8.936 -0.359 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.785 -6.655 -0.033 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.574 -6.337 1.193 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.546 -8.097 2.630 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.739 -8.457 1.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.259 -6.827 3.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 11.877 -6.541 1.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 10.514 -5.687 2.336 1.00 0.00 H new ATOM 294 N LYS A 18 4.648 -6.066 -1.760 1.00 0.00 N ATOM 295 CA LYS A 18 3.988 -5.087 -2.627 1.00 0.00 C ATOM 296 C LYS A 18 3.285 -4.012 -1.810 1.00 0.00 C ATOM 297 O LYS A 18 3.239 -2.839 -2.192 1.00 0.00 O ATOM 298 CB LYS A 18 3.040 -5.748 -3.629 1.00 0.00 C ATOM 299 CG LYS A 18 3.757 -6.358 -4.823 1.00 0.00 C ATOM 300 CD LYS A 18 2.800 -7.001 -5.818 1.00 0.00 C ATOM 301 CE LYS A 18 2.281 -8.340 -5.328 1.00 0.00 C ATOM 302 NZ LYS A 18 3.355 -9.360 -5.281 1.00 0.00 N ATOM 0 H LYS A 18 4.267 -7.011 -1.808 1.00 0.00 H new ATOM 0 HA LYS A 18 4.768 -4.600 -3.212 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.470 -6.525 -3.121 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.323 -5.007 -3.984 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.335 -5.584 -5.329 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.467 -7.107 -4.472 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.959 -6.330 -5.997 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.308 -7.137 -6.773 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.848 -8.221 -4.335 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.482 -8.683 -5.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.933 -10.303 -5.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.896 -9.336 -6.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.991 -9.158 -4.483 1.00 0.00 H new ATOM 316 N ARG A 19 2.783 -4.408 -0.673 1.00 0.00 N ATOM 317 CA ARG A 19 2.138 -3.499 0.239 1.00 0.00 C ATOM 318 C ARG A 19 3.180 -2.612 0.954 1.00 0.00 C ATOM 319 O ARG A 19 2.971 -1.404 1.115 1.00 0.00 O ATOM 320 CB ARG A 19 1.268 -4.302 1.198 1.00 0.00 C ATOM 321 CG ARG A 19 0.662 -3.543 2.348 1.00 0.00 C ATOM 322 CD ARG A 19 -0.376 -4.397 3.056 1.00 0.00 C ATOM 323 NE ARG A 19 0.064 -5.797 3.250 1.00 0.00 N ATOM 324 CZ ARG A 19 -0.013 -6.486 4.399 1.00 0.00 C ATOM 325 NH1 ARG A 19 -0.317 -5.869 5.538 1.00 0.00 N ATOM 326 NH2 ARG A 19 0.223 -7.798 4.401 1.00 0.00 N ATOM 0 H ARG A 19 2.809 -5.375 -0.350 1.00 0.00 H new ATOM 0 HA ARG A 19 1.488 -2.811 -0.302 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.460 -4.758 0.626 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.869 -5.116 1.605 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.442 -3.250 3.051 1.00 0.00 H new ATOM 0 HG3 ARG A 19 0.200 -2.625 1.984 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.602 -3.955 4.026 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.301 -4.389 2.479 1.00 0.00 H new ATOM 0 HE ARG A 19 0.459 -6.279 2.442 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.494 -4.864 5.542 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.373 -6.401 6.407 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.461 -8.275 3.531 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.165 -8.325 5.272 1.00 0.00 H new ATOM 340 N GLU A 20 4.306 -3.212 1.326 1.00 0.00 N ATOM 341 CA GLU A 20 5.433 -2.505 1.946 1.00 0.00 C ATOM 342 C GLU A 20 5.977 -1.464 0.974 1.00 0.00 C ATOM 343 O GLU A 20 6.254 -0.322 1.350 1.00 0.00 O ATOM 344 CB GLU A 20 6.531 -3.509 2.307 1.00 0.00 C ATOM 345 CG GLU A 20 7.743 -2.928 2.996 1.00 0.00 C ATOM 346 CD GLU A 20 8.769 -3.987 3.308 1.00 0.00 C ATOM 347 OE1 GLU A 20 8.661 -4.632 4.367 1.00 0.00 O ATOM 348 OE2 GLU A 20 9.704 -4.204 2.500 1.00 0.00 O ATOM 0 H GLU A 20 4.468 -4.212 1.207 1.00 0.00 H new ATOM 0 HA GLU A 20 5.096 -2.004 2.854 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.101 -4.275 2.952 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.858 -4.007 1.394 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.191 -2.164 2.361 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.436 -2.436 3.919 1.00 0.00 H new ATOM 355 N GLU A 21 6.108 -1.857 -0.273 1.00 0.00 N ATOM 356 CA GLU A 21 6.546 -0.958 -1.299 1.00 0.00 C ATOM 357 C GLU A 21 5.544 0.116 -1.558 1.00 0.00 C ATOM 358 O GLU A 21 5.916 1.243 -1.795 1.00 0.00 O ATOM 359 CB GLU A 21 6.899 -1.672 -2.572 1.00 0.00 C ATOM 360 CG GLU A 21 8.214 -2.417 -2.484 1.00 0.00 C ATOM 361 CD GLU A 21 9.351 -1.502 -2.077 1.00 0.00 C ATOM 362 OE1 GLU A 21 9.768 -0.647 -2.895 1.00 0.00 O ATOM 363 OE2 GLU A 21 9.869 -1.631 -0.945 1.00 0.00 O ATOM 0 H GLU A 21 5.913 -2.805 -0.596 1.00 0.00 H new ATOM 0 HA GLU A 21 7.456 -0.489 -0.925 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.104 -2.376 -2.820 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.951 -0.949 -3.386 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.124 -3.229 -1.762 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.440 -2.871 -3.449 1.00 0.00 H new ATOM 370 N CYS A 22 4.270 -0.222 -1.496 1.00 0.00 N ATOM 371 CA CYS A 22 3.233 0.777 -1.658 1.00 0.00 C ATOM 372 C CYS A 22 3.373 1.856 -0.579 1.00 0.00 C ATOM 373 O CYS A 22 3.305 3.063 -0.867 1.00 0.00 O ATOM 374 CB CYS A 22 1.828 0.161 -1.618 1.00 0.00 C ATOM 375 SG CYS A 22 0.479 1.400 -1.639 1.00 0.00 S ATOM 0 H CYS A 22 3.931 -1.171 -1.336 1.00 0.00 H new ATOM 0 HA CYS A 22 3.360 1.229 -2.642 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.709 -0.507 -2.471 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.734 -0.450 -0.720 1.00 0.00 H new ATOM 380 N LYS A 23 3.649 1.408 0.646 1.00 0.00 N ATOM 381 CA LYS A 23 3.849 2.276 1.799 1.00 0.00 C ATOM 382 C LYS A 23 4.986 3.295 1.523 1.00 0.00 C ATOM 383 O LYS A 23 4.938 4.445 1.985 1.00 0.00 O ATOM 384 CB LYS A 23 4.196 1.399 3.012 1.00 0.00 C ATOM 385 CG LYS A 23 4.366 2.136 4.332 1.00 0.00 C ATOM 386 CD LYS A 23 4.892 1.201 5.427 1.00 0.00 C ATOM 387 CE LYS A 23 3.913 0.088 5.785 1.00 0.00 C ATOM 388 NZ LYS A 23 2.711 0.598 6.484 1.00 0.00 N ATOM 0 H LYS A 23 3.741 0.416 0.865 1.00 0.00 H new ATOM 0 HA LYS A 23 2.938 2.841 1.998 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.412 0.651 3.133 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.119 0.861 2.796 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.056 2.969 4.200 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.410 2.560 4.640 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.832 0.758 5.097 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.111 1.785 6.321 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.609 -0.431 4.876 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.415 -0.644 6.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.084 -0.197 6.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.998 1.086 7.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.206 1.264 5.865 1.00 0.00 H new ATOM 402 N ARG A 24 5.977 2.859 0.765 1.00 0.00 N ATOM 403 CA ARG A 24 7.131 3.680 0.392 1.00 0.00 C ATOM 404 C ARG A 24 6.916 4.433 -0.928 1.00 0.00 C ATOM 405 O ARG A 24 7.695 5.328 -1.279 1.00 0.00 O ATOM 406 CB ARG A 24 8.364 2.799 0.264 1.00 0.00 C ATOM 407 CG ARG A 24 8.772 2.121 1.545 1.00 0.00 C ATOM 408 CD ARG A 24 9.902 1.150 1.307 1.00 0.00 C ATOM 409 NE ARG A 24 10.347 0.536 2.552 1.00 0.00 N ATOM 410 CZ ARG A 24 10.647 -0.750 2.706 1.00 0.00 C ATOM 411 NH1 ARG A 24 10.524 -1.597 1.688 1.00 0.00 N ATOM 412 NH2 ARG A 24 11.062 -1.193 3.891 1.00 0.00 N ATOM 0 H ARG A 24 6.009 1.914 0.383 1.00 0.00 H new ATOM 0 HA ARG A 24 7.265 4.422 1.180 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.176 2.038 -0.493 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.195 3.406 -0.094 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.079 2.870 2.275 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.918 1.593 1.969 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.577 0.375 0.613 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.737 1.669 0.837 1.00 0.00 H new ATOM 0 HE ARG A 24 10.435 1.140 3.369 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.198 -1.261 0.782 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.756 -2.582 1.813 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.148 -0.547 4.675 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.293 -2.179 4.014 1.00 0.00 H new ATOM 426 N LYS A 25 5.896 4.067 -1.658 1.00 0.00 N ATOM 427 CA LYS A 25 5.654 4.641 -2.972 1.00 0.00 C ATOM 428 C LYS A 25 4.668 5.788 -2.886 1.00 0.00 C ATOM 429 O LYS A 25 4.877 6.858 -3.466 1.00 0.00 O ATOM 430 CB LYS A 25 5.135 3.543 -3.930 1.00 0.00 C ATOM 431 CG LYS A 25 4.795 3.993 -5.356 1.00 0.00 C ATOM 432 CD LYS A 25 5.993 4.598 -6.077 1.00 0.00 C ATOM 433 CE LYS A 25 5.667 4.918 -7.534 1.00 0.00 C ATOM 434 NZ LYS A 25 4.519 5.842 -7.670 1.00 0.00 N ATOM 0 H LYS A 25 5.210 3.369 -1.370 1.00 0.00 H new ATOM 0 HA LYS A 25 6.591 5.038 -3.362 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.887 2.757 -3.989 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.243 3.098 -3.489 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.426 3.140 -5.925 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.989 4.725 -5.320 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.306 5.508 -5.565 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.833 3.904 -6.035 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.543 5.360 -8.010 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.448 3.992 -8.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.424 6.133 -8.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.649 5.361 -7.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.677 6.681 -7.077 1.00 0.00 H new ATOM 448 N ALA A 26 3.612 5.575 -2.161 1.00 0.00 N ATOM 449 CA ALA A 26 2.579 6.557 -2.057 1.00 0.00 C ATOM 450 C ALA A 26 2.745 7.399 -0.799 1.00 0.00 C ATOM 451 O ALA A 26 3.434 6.998 0.164 1.00 0.00 O ATOM 452 CB ALA A 26 1.225 5.882 -2.102 1.00 0.00 C ATOM 0 H ALA A 26 3.444 4.721 -1.629 1.00 0.00 H new ATOM 0 HA ALA A 26 2.653 7.237 -2.905 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.440 6.635 -2.022 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.118 5.344 -3.044 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.140 5.180 -1.272 1.00 0.00 H new TER 458 ALA A 26