USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 185 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASP N :NH3+ -143:sc= 0.795 (180deg=0.125) USER MOD Single : A 4 TYR OH : rot -30:sc= -2.06! USER MOD Single : A 9 GLN : amide:sc= -0.107 X(o=-0.11,f=0) USER MOD Single : A 10 GLN : amide:sc= -0.236 K(o=-0.24,f=-1.5!) USER MOD Single : A 11 HIS : no HD1:sc= -0.946 X(o=-0.95,f=-0.91) USER MOD Single : A 13 ASN : amide:sc= -1.38 K(o=-1.4,f=-3.8!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=-0.005) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -8.503 -5.128 -4.667 1.00 1.00 N ATOM 2 CA ASP A 1 -7.354 -4.756 -3.802 1.00 1.00 C ATOM 3 C ASP A 1 -7.817 -3.984 -2.569 1.00 1.00 C ATOM 4 O ASP A 1 -7.805 -2.753 -2.557 1.00 1.00 O ATOM 5 CB ASP A 1 -6.382 -3.907 -4.621 1.00 1.00 C ATOM 6 CG ASP A 1 -7.038 -2.664 -5.189 1.00 1.00 C ATOM 7 OD1 ASP A 1 -7.932 -2.806 -6.050 1.00 1.00 O ATOM 8 OD2 ASP A 1 -6.659 -1.549 -4.775 1.00 1.00 O ATOM 0 H1 ASP A 1 -8.340 -6.071 -5.075 1.00 1.00 H new ATOM 0 H2 ASP A 1 -9.374 -5.142 -4.100 1.00 1.00 H new ATOM 0 H3 ASP A 1 -8.600 -4.432 -5.433 1.00 1.00 H new ATOM 0 HA ASP A 1 -6.860 -5.664 -3.454 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -5.540 -3.616 -3.993 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -5.978 -4.507 -5.437 1.00 1.00 H new ATOM 15 N PRO A 2 -8.234 -4.700 -1.510 1.00 1.00 N ATOM 16 CA PRO A 2 -8.701 -4.072 -0.270 1.00 1.00 C ATOM 17 C PRO A 2 -7.570 -3.402 0.501 1.00 1.00 C ATOM 18 O PRO A 2 -7.715 -2.283 0.988 1.00 1.00 O ATOM 19 CB PRO A 2 -9.275 -5.244 0.530 1.00 1.00 C ATOM 20 CG PRO A 2 -8.550 -6.442 0.018 1.00 1.00 C ATOM 21 CD PRO A 2 -8.281 -6.172 -1.437 1.00 1.00 C ATOM 0 HA PRO A 2 -9.423 -3.278 -0.462 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -9.113 -5.110 1.600 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -10.350 -5.337 0.379 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -7.620 -6.598 0.564 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -9.149 -7.344 0.143 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -7.342 -6.620 -1.762 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -9.066 -6.581 -2.073 1.00 1.00 H new ATOM 29 N CYS A 3 -6.438 -4.092 0.602 1.00 1.00 N ATOM 30 CA CYS A 3 -5.275 -3.564 1.311 1.00 1.00 C ATOM 31 C CYS A 3 -4.990 -2.127 0.889 1.00 1.00 C ATOM 32 O CYS A 3 -4.988 -1.206 1.712 1.00 1.00 O ATOM 33 CB CYS A 3 -4.055 -4.437 1.022 1.00 1.00 C ATOM 34 SG CYS A 3 -2.610 -4.079 2.072 1.00 1.00 S ATOM 0 H CYS A 3 -6.300 -5.020 0.201 1.00 1.00 H new ATOM 0 HA CYS A 3 -5.488 -3.575 2.380 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.333 -5.483 1.151 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -3.771 -4.309 -0.023 1.00 1.00 H new ATOM 39 N TYR A 4 -4.755 -1.943 -0.403 1.00 1.00 N ATOM 40 CA TYR A 4 -4.475 -0.628 -0.946 1.00 1.00 C ATOM 41 C TYR A 4 -5.611 0.335 -0.636 1.00 1.00 C ATOM 42 O TYR A 4 -5.399 1.382 -0.031 1.00 1.00 O ATOM 43 CB TYR A 4 -4.274 -0.723 -2.452 1.00 1.00 C ATOM 44 CG TYR A 4 -3.498 0.438 -3.028 1.00 1.00 C ATOM 45 CD1 TYR A 4 -4.067 1.702 -3.112 1.00 1.00 C ATOM 46 CD2 TYR A 4 -2.194 0.275 -3.478 1.00 1.00 C ATOM 47 CE1 TYR A 4 -3.361 2.769 -3.631 1.00 1.00 C ATOM 48 CE2 TYR A 4 -1.480 1.337 -3.998 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.068 2.582 -4.072 1.00 1.00 C ATOM 50 OH TYR A 4 -1.362 3.642 -4.595 1.00 1.00 O ATOM 0 H TYR A 4 -4.754 -2.693 -1.094 1.00 1.00 H new ATOM 0 HA TYR A 4 -3.564 -0.249 -0.483 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -3.751 -1.651 -2.683 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -5.248 -0.777 -2.938 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -5.079 1.853 -2.766 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -1.730 -0.699 -3.420 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -3.819 3.745 -3.691 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -0.467 1.193 -4.345 1.00 1.00 H new ATOM 0 HH TYR A 4 -1.982 4.270 -5.021 1.00 1.00 H new ATOM 60 N GLU A 5 -6.818 -0.030 -1.055 1.00 1.00 N ATOM 61 CA GLU A 5 -7.992 0.808 -0.817 1.00 1.00 C ATOM 62 C GLU A 5 -8.075 1.209 0.656 1.00 1.00 C ATOM 63 O GLU A 5 -8.497 2.320 0.982 1.00 1.00 O ATOM 64 CB GLU A 5 -9.272 0.088 -1.272 1.00 1.00 C ATOM 65 CG GLU A 5 -10.042 -0.612 -0.158 1.00 1.00 C ATOM 66 CD GLU A 5 -11.084 0.284 0.481 1.00 1.00 C ATOM 67 OE1 GLU A 5 -10.722 1.060 1.391 1.00 1.00 O ATOM 68 OE2 GLU A 5 -12.262 0.210 0.072 1.00 1.00 O ATOM 0 H GLU A 5 -7.011 -0.896 -1.559 1.00 1.00 H new ATOM 0 HA GLU A 5 -7.894 1.719 -1.407 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -9.930 0.814 -1.749 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -9.008 -0.649 -2.030 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -10.529 -1.500 -0.560 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -9.342 -0.951 0.606 1.00 1.00 H new ATOM 75 N VAL A 6 -7.648 0.310 1.540 1.00 1.00 N ATOM 76 CA VAL A 6 -7.657 0.595 2.968 1.00 1.00 C ATOM 77 C VAL A 6 -6.672 1.715 3.267 1.00 1.00 C ATOM 78 O VAL A 6 -7.003 2.691 3.939 1.00 1.00 O ATOM 79 CB VAL A 6 -7.296 -0.649 3.807 1.00 1.00 C ATOM 80 CG1 VAL A 6 -7.215 -0.301 5.287 1.00 1.00 C ATOM 81 CG2 VAL A 6 -8.306 -1.764 3.573 1.00 1.00 C ATOM 0 H VAL A 6 -7.294 -0.614 1.293 1.00 1.00 H new ATOM 0 HA VAL A 6 -8.668 0.897 3.242 1.00 1.00 H new ATOM 0 HB VAL A 6 -6.315 -1.000 3.488 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -6.959 -1.194 5.857 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -6.449 0.459 5.441 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -8.179 0.081 5.624 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -8.035 -2.633 4.173 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -9.300 -1.421 3.860 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -8.308 -2.038 2.518 1.00 1.00 H new ATOM 91 N CYS A 7 -5.465 1.573 2.733 1.00 1.00 N ATOM 92 CA CYS A 7 -4.428 2.582 2.910 1.00 1.00 C ATOM 93 C CYS A 7 -4.904 3.916 2.353 1.00 1.00 C ATOM 94 O CYS A 7 -4.837 4.949 3.020 1.00 1.00 O ATOM 95 CB CYS A 7 -3.151 2.157 2.187 1.00 1.00 C ATOM 96 SG CYS A 7 -1.616 2.715 2.993 1.00 1.00 S ATOM 0 H CYS A 7 -5.180 0.769 2.174 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.219 2.686 3.975 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -3.134 1.070 2.112 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.176 2.547 1.169 1.00 1.00 H new ATOM 101 N LEU A 8 -5.388 3.870 1.118 1.00 1.00 N ATOM 102 CA LEU A 8 -5.894 5.051 0.433 1.00 1.00 C ATOM 103 C LEU A 8 -6.907 5.795 1.298 1.00 1.00 C ATOM 104 O LEU A 8 -6.823 7.012 1.460 1.00 1.00 O ATOM 105 CB LEU A 8 -6.535 4.641 -0.897 1.00 1.00 C ATOM 106 CG LEU A 8 -5.601 4.677 -2.109 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.374 4.389 -3.387 1.00 1.00 C ATOM 108 CD2 LEU A 8 -4.895 6.022 -2.201 1.00 1.00 C ATOM 0 H LEU A 8 -5.440 3.015 0.565 1.00 1.00 H new ATOM 0 HA LEU A 8 -5.058 5.723 0.240 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -6.932 3.631 -0.794 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.382 5.299 -1.092 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.845 3.902 -1.983 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.694 4.419 -4.238 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.830 3.401 -3.321 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -7.153 5.140 -3.518 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.235 6.028 -3.069 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.635 6.815 -2.302 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -4.308 6.187 -1.298 1.00 1.00 H new ATOM 120 N GLN A 9 -7.859 5.054 1.857 1.00 1.00 N ATOM 121 CA GLN A 9 -8.881 5.646 2.709 1.00 1.00 C ATOM 122 C GLN A 9 -8.254 6.269 3.951 1.00 1.00 C ATOM 123 O GLN A 9 -8.671 7.336 4.405 1.00 1.00 O ATOM 124 CB GLN A 9 -9.910 4.591 3.118 1.00 1.00 C ATOM 125 CG GLN A 9 -10.770 4.099 1.964 1.00 1.00 C ATOM 126 CD GLN A 9 -11.899 5.056 1.630 1.00 1.00 C ATOM 127 OE1 GLN A 9 -12.014 5.527 0.498 1.00 1.00 O ATOM 128 NE2 GLN A 9 -12.739 5.347 2.616 1.00 1.00 N ATOM 0 H GLN A 9 -7.943 4.045 1.735 1.00 1.00 H new ATOM 0 HA GLN A 9 -9.383 6.430 2.142 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -9.390 3.741 3.561 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -10.557 5.007 3.891 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.144 3.959 1.083 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -11.187 3.124 2.216 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -12.605 4.933 3.539 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -13.518 5.984 2.451 1.00 1.00 H new ATOM 137 N GLN A 10 -7.246 5.595 4.493 1.00 1.00 N ATOM 138 CA GLN A 10 -6.550 6.075 5.680 1.00 1.00 C ATOM 139 C GLN A 10 -5.718 7.298 5.365 1.00 1.00 C ATOM 140 O GLN A 10 -6.087 8.432 5.671 1.00 1.00 O ATOM 141 CB GLN A 10 -5.671 4.965 6.266 1.00 1.00 C ATOM 142 CG GLN A 10 -6.458 3.882 6.985 1.00 1.00 C ATOM 143 CD GLN A 10 -6.285 3.936 8.491 1.00 1.00 C ATOM 144 OE1 GLN A 10 -5.868 4.954 9.043 1.00 1.00 O ATOM 145 NE2 GLN A 10 -6.605 2.836 9.162 1.00 1.00 N ATOM 0 H GLN A 10 -6.892 4.711 4.127 1.00 1.00 H new ATOM 0 HA GLN A 10 -7.298 6.359 6.421 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -5.092 4.509 5.463 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -4.958 5.407 6.962 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -7.515 3.984 6.741 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -6.140 2.905 6.621 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -6.947 2.015 8.662 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -6.509 2.812 10.177 1.00 1.00 H new ATOM 154 N HIS A 11 -4.598 7.036 4.752 1.00 1.00 N ATOM 155 CA HIS A 11 -3.653 8.075 4.361 1.00 1.00 C ATOM 156 C HIS A 11 -3.270 7.942 2.891 1.00 1.00 C ATOM 157 O HIS A 11 -3.715 7.022 2.204 1.00 1.00 O ATOM 158 CB HIS A 11 -2.398 8.018 5.237 1.00 1.00 C ATOM 159 CG HIS A 11 -1.990 6.626 5.619 1.00 1.00 C ATOM 160 ND1 HIS A 11 -1.486 6.306 6.861 1.00 1.00 N ATOM 161 CD2 HIS A 11 -2.014 5.470 4.914 1.00 1.00 C ATOM 162 CE1 HIS A 11 -1.217 5.012 6.904 1.00 1.00 C ATOM 163 NE2 HIS A 11 -1.530 4.483 5.736 1.00 1.00 N ATOM 0 H HIS A 11 -4.302 6.092 4.502 1.00 1.00 H new ATOM 0 HA HIS A 11 -4.140 9.040 4.504 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -1.574 8.496 4.707 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -2.572 8.597 6.144 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -2.351 5.348 3.895 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -0.810 4.479 7.751 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -1.429 3.500 5.485 1.00 1.00 H new ATOM 172 N GLY A 12 -2.445 8.868 2.413 1.00 1.00 N ATOM 173 CA GLY A 12 -2.018 8.838 1.027 1.00 1.00 C ATOM 174 C GLY A 12 -0.738 8.052 0.825 1.00 1.00 C ATOM 175 O GLY A 12 0.349 8.527 1.154 1.00 1.00 O ATOM 0 H GLY A 12 -2.064 9.639 2.962 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -2.808 8.400 0.417 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -1.872 9.859 0.674 1.00 1.00 H new ATOM 179 N ASN A 13 -0.868 6.847 0.280 1.00 1.00 N ATOM 180 CA ASN A 13 0.286 5.989 0.030 1.00 1.00 C ATOM 181 C ASN A 13 0.181 5.323 -1.334 1.00 1.00 C ATOM 182 O ASN A 13 -0.887 5.304 -1.946 1.00 1.00 O ATOM 183 CB ASN A 13 0.398 4.916 1.110 1.00 1.00 C ATOM 184 CG ASN A 13 0.987 5.449 2.401 1.00 1.00 C ATOM 185 OD1 ASN A 13 1.028 6.658 2.628 1.00 1.00 O ATOM 186 ND2 ASN A 13 1.446 4.544 3.258 1.00 1.00 N ATOM 0 H ASN A 13 -1.762 6.442 0.002 1.00 1.00 H new ATOM 0 HA ASN A 13 1.178 6.616 0.050 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -0.590 4.502 1.309 1.00 1.00 H new ATOM 0 HB3 ASN A 13 1.018 4.098 0.742 1.00 1.00 H new ATOM 0 HD21 ASN A 13 1.852 4.842 4.145 1.00 1.00 H new ATOM 0 HD22 ASN A 13 1.392 3.551 3.029 1.00 1.00 H new ATOM 193 N VAL A 14 1.294 4.771 -1.808 1.00 1.00 N ATOM 194 CA VAL A 14 1.316 4.102 -3.096 1.00 1.00 C ATOM 195 C VAL A 14 2.304 2.937 -3.108 1.00 1.00 C ATOM 196 O VAL A 14 1.923 1.794 -2.864 1.00 1.00 O ATOM 197 CB VAL A 14 1.656 5.092 -4.224 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.795 4.377 -5.561 1.00 1.00 C ATOM 199 CG2 VAL A 14 0.606 6.189 -4.305 1.00 1.00 C ATOM 0 H VAL A 14 2.188 4.776 -1.318 1.00 1.00 H new ATOM 0 HA VAL A 14 0.317 3.702 -3.268 1.00 1.00 H new ATOM 0 HB VAL A 14 2.617 5.551 -3.992 1.00 1.00 H new ATOM 0 HG11 VAL A 14 2.035 5.102 -6.338 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.592 3.637 -5.497 1.00 1.00 H new ATOM 0 HG13 VAL A 14 0.857 3.879 -5.807 1.00 1.00 H new ATOM 0 HG21 VAL A 14 0.863 6.880 -5.108 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.369 5.745 -4.506 1.00 1.00 H new ATOM 0 HG23 VAL A 14 0.571 6.729 -3.359 1.00 1.00 H new ATOM 209 N LYS A 15 3.567 3.227 -3.400 1.00 1.00 N ATOM 210 CA LYS A 15 4.588 2.191 -3.452 1.00 1.00 C ATOM 211 C LYS A 15 4.901 1.651 -2.065 1.00 1.00 C ATOM 212 O LYS A 15 5.178 0.463 -1.901 1.00 1.00 O ATOM 213 CB LYS A 15 5.861 2.725 -4.110 1.00 1.00 C ATOM 214 CG LYS A 15 6.315 4.068 -3.560 1.00 1.00 C ATOM 215 CD LYS A 15 5.898 5.214 -4.468 1.00 1.00 C ATOM 216 CE LYS A 15 6.992 6.263 -4.583 1.00 1.00 C ATOM 217 NZ LYS A 15 7.703 6.185 -5.890 1.00 1.00 N ATOM 0 H LYS A 15 3.906 4.167 -3.603 1.00 1.00 H new ATOM 0 HA LYS A 15 4.197 1.370 -4.053 1.00 1.00 H new ATOM 0 HB2 LYS A 15 6.662 1.998 -3.976 1.00 1.00 H new ATOM 0 HB3 LYS A 15 5.693 2.820 -5.183 1.00 1.00 H new ATOM 0 HG2 LYS A 15 5.891 4.217 -2.567 1.00 1.00 H new ATOM 0 HG3 LYS A 15 7.399 4.068 -3.447 1.00 1.00 H new ATOM 0 HD2 LYS A 15 5.659 4.826 -5.458 1.00 1.00 H new ATOM 0 HD3 LYS A 15 4.990 5.675 -4.079 1.00 1.00 H new ATOM 0 HE2 LYS A 15 6.557 7.255 -4.465 1.00 1.00 H new ATOM 0 HE3 LYS A 15 7.708 6.131 -3.772 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 8.441 6.917 -5.928 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 8.140 5.247 -5.992 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 7.025 6.337 -6.664 1.00 1.00 H new ATOM 231 N GLU A 16 4.853 2.522 -1.068 1.00 1.00 N ATOM 232 CA GLU A 16 5.133 2.118 0.301 1.00 1.00 C ATOM 233 C GLU A 16 4.114 1.090 0.783 1.00 1.00 C ATOM 234 O GLU A 16 4.478 -0.003 1.222 1.00 1.00 O ATOM 235 CB GLU A 16 5.121 3.337 1.227 1.00 1.00 C ATOM 236 CG GLU A 16 6.144 4.397 0.850 1.00 1.00 C ATOM 237 CD GLU A 16 7.045 4.778 2.008 1.00 1.00 C ATOM 238 OE1 GLU A 16 8.084 4.108 2.197 1.00 1.00 O ATOM 239 OE2 GLU A 16 6.714 5.744 2.725 1.00 1.00 O ATOM 0 H GLU A 16 4.624 3.509 -1.181 1.00 1.00 H new ATOM 0 HA GLU A 16 6.123 1.662 0.324 1.00 1.00 H new ATOM 0 HB2 GLU A 16 4.126 3.783 1.214 1.00 1.00 H new ATOM 0 HB3 GLU A 16 5.310 3.009 2.249 1.00 1.00 H new ATOM 0 HG2 GLU A 16 6.755 4.030 0.025 1.00 1.00 H new ATOM 0 HG3 GLU A 16 5.625 5.286 0.491 1.00 1.00 H new ATOM 246 N CYS A 17 2.837 1.450 0.705 1.00 1.00 N ATOM 247 CA CYS A 17 1.769 0.564 1.144 1.00 1.00 C ATOM 248 C CYS A 17 1.596 -0.633 0.218 1.00 1.00 C ATOM 249 O CYS A 17 1.439 -1.758 0.687 1.00 1.00 O ATOM 250 CB CYS A 17 0.452 1.328 1.253 1.00 1.00 C ATOM 251 SG CYS A 17 -0.391 1.105 2.853 1.00 1.00 S ATOM 0 H CYS A 17 2.518 2.348 0.342 1.00 1.00 H new ATOM 0 HA CYS A 17 2.053 0.185 2.126 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.644 2.390 1.098 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.214 1.004 0.453 1.00 1.00 H new ATOM 256 N GLU A 18 1.610 -0.402 -1.094 1.00 1.00 N ATOM 257 CA GLU A 18 1.437 -1.486 -2.041 1.00 1.00 C ATOM 258 C GLU A 18 2.534 -2.537 -1.882 1.00 1.00 C ATOM 259 O GLU A 18 2.266 -3.737 -1.920 1.00 1.00 O ATOM 260 CB GLU A 18 1.411 -0.932 -3.455 1.00 1.00 C ATOM 261 CG GLU A 18 2.783 -0.632 -3.990 1.00 1.00 C ATOM 262 CD GLU A 18 2.760 -0.072 -5.399 1.00 1.00 C ATOM 263 OE1 GLU A 18 1.952 0.841 -5.662 1.00 1.00 O ATOM 264 OE2 GLU A 18 3.552 -0.548 -6.240 1.00 1.00 O ATOM 0 H GLU A 18 1.738 0.518 -1.515 1.00 1.00 H new ATOM 0 HA GLU A 18 0.486 -1.978 -1.840 1.00 1.00 H new ATOM 0 HB2 GLU A 18 0.919 -1.649 -4.112 1.00 1.00 H new ATOM 0 HB3 GLU A 18 0.812 -0.021 -3.472 1.00 1.00 H new ATOM 0 HG2 GLU A 18 3.277 0.081 -3.330 1.00 1.00 H new ATOM 0 HG3 GLU A 18 3.379 -1.544 -3.977 1.00 1.00 H new ATOM 271 N GLU A 19 3.768 -2.076 -1.701 1.00 1.00 N ATOM 272 CA GLU A 19 4.902 -2.977 -1.532 1.00 1.00 C ATOM 273 C GLU A 19 4.835 -3.690 -0.185 1.00 1.00 C ATOM 274 O GLU A 19 5.044 -4.901 -0.101 1.00 1.00 O ATOM 275 CB GLU A 19 6.217 -2.205 -1.648 1.00 1.00 C ATOM 276 CG GLU A 19 6.545 -1.770 -3.067 1.00 1.00 C ATOM 277 CD GLU A 19 7.800 -2.430 -3.606 1.00 1.00 C ATOM 278 OE1 GLU A 19 8.901 -1.893 -3.367 1.00 1.00 O ATOM 279 OE2 GLU A 19 7.681 -3.483 -4.266 1.00 1.00 O ATOM 0 H GLU A 19 4.007 -1.085 -1.668 1.00 1.00 H new ATOM 0 HA GLU A 19 4.858 -3.726 -2.322 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.168 -1.323 -1.009 1.00 1.00 H new ATOM 0 HB3 GLU A 19 7.028 -2.828 -1.271 1.00 1.00 H new ATOM 0 HG2 GLU A 19 5.705 -2.009 -3.719 1.00 1.00 H new ATOM 0 HG3 GLU A 19 6.670 -0.687 -3.091 1.00 1.00 H new ATOM 286 N ALA A 20 4.550 -2.931 0.870 1.00 1.00 N ATOM 287 CA ALA A 20 4.462 -3.492 2.215 1.00 1.00 C ATOM 288 C ALA A 20 3.047 -3.967 2.541 1.00 1.00 C ATOM 289 O ALA A 20 2.734 -4.261 3.693 1.00 1.00 O ATOM 290 CB ALA A 20 4.911 -2.461 3.236 1.00 1.00 C ATOM 0 H ALA A 20 4.376 -1.927 0.820 1.00 1.00 H new ATOM 0 HA ALA A 20 5.120 -4.360 2.256 1.00 1.00 H new ATOM 0 HB1 ALA A 20 4.843 -2.887 4.237 1.00 1.00 H new ATOM 0 HB2 ALA A 20 5.943 -2.174 3.033 1.00 1.00 H new ATOM 0 HB3 ALA A 20 4.270 -1.582 3.171 1.00 1.00 H new ATOM 296 N CYS A 21 2.193 -4.034 1.524 1.00 1.00 N ATOM 297 CA CYS A 21 0.818 -4.465 1.709 1.00 1.00 C ATOM 298 C CYS A 21 0.741 -5.976 1.923 1.00 1.00 C ATOM 299 O CYS A 21 -0.165 -6.472 2.593 1.00 1.00 O ATOM 300 CB CYS A 21 -0.014 -4.064 0.491 1.00 1.00 C ATOM 301 SG CYS A 21 -1.414 -2.960 0.873 1.00 1.00 S ATOM 0 H CYS A 21 2.433 -3.794 0.562 1.00 1.00 H new ATOM 0 HA CYS A 21 0.419 -3.977 2.598 1.00 1.00 H new ATOM 0 HB2 CYS A 21 0.636 -3.572 -0.233 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -0.397 -4.966 0.014 1.00 1.00 H new ATOM 306 N LYS A 22 1.697 -6.699 1.350 1.00 1.00 N ATOM 307 CA LYS A 22 1.738 -8.150 1.476 1.00 1.00 C ATOM 308 C LYS A 22 2.800 -8.588 2.482 1.00 1.00 C ATOM 309 O LYS A 22 2.776 -9.719 2.967 1.00 1.00 O ATOM 310 CB LYS A 22 2.005 -8.807 0.114 1.00 1.00 C ATOM 311 CG LYS A 22 2.602 -7.872 -0.929 1.00 1.00 C ATOM 312 CD LYS A 22 2.929 -8.609 -2.216 1.00 1.00 C ATOM 313 CE LYS A 22 3.708 -7.730 -3.180 1.00 1.00 C ATOM 314 NZ LYS A 22 2.810 -6.877 -4.006 1.00 1.00 N ATOM 0 H LYS A 22 2.454 -6.303 0.793 1.00 1.00 H new ATOM 0 HA LYS A 22 0.764 -8.476 1.840 1.00 1.00 H new ATOM 0 HB2 LYS A 22 2.680 -9.650 0.257 1.00 1.00 H new ATOM 0 HB3 LYS A 22 1.068 -9.210 -0.271 1.00 1.00 H new ATOM 0 HG2 LYS A 22 1.901 -7.065 -1.139 1.00 1.00 H new ATOM 0 HG3 LYS A 22 3.507 -7.413 -0.532 1.00 1.00 H new ATOM 0 HD2 LYS A 22 3.510 -9.503 -1.987 1.00 1.00 H new ATOM 0 HD3 LYS A 22 2.006 -8.942 -2.690 1.00 1.00 H new ATOM 0 HE2 LYS A 22 4.395 -7.096 -2.619 1.00 1.00 H new ATOM 0 HE3 LYS A 22 4.314 -8.357 -3.833 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 3.381 -6.293 -4.650 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 2.171 -7.481 -4.561 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 2.249 -6.260 -3.385 1.00 1.00 H new ATOM 328 N HIS A 23 3.732 -7.690 2.790 1.00 1.00 N ATOM 329 CA HIS A 23 4.800 -7.989 3.737 1.00 1.00 C ATOM 330 C HIS A 23 4.447 -7.486 5.137 1.00 1.00 C ATOM 331 O HIS A 23 4.445 -6.280 5.386 1.00 1.00 O ATOM 332 CB HIS A 23 6.112 -7.354 3.268 1.00 1.00 C ATOM 333 CG HIS A 23 7.237 -8.332 3.138 1.00 1.00 C ATOM 334 ND1 HIS A 23 8.285 -8.400 4.033 1.00 1.00 N ATOM 335 CD2 HIS A 23 7.477 -9.290 2.210 1.00 1.00 C ATOM 336 CE1 HIS A 23 9.119 -9.353 3.661 1.00 1.00 C ATOM 337 NE2 HIS A 23 8.652 -9.910 2.558 1.00 1.00 N ATOM 0 H HIS A 23 3.768 -6.749 2.397 1.00 1.00 H new ATOM 0 HA HIS A 23 4.921 -9.071 3.783 1.00 1.00 H new ATOM 0 HB2 HIS A 23 5.948 -6.871 2.305 1.00 1.00 H new ATOM 0 HB3 HIS A 23 6.400 -6.573 3.972 1.00 1.00 H new ATOM 0 HD2 HIS A 23 6.859 -9.523 1.355 1.00 1.00 H new ATOM 0 HE1 HIS A 23 10.029 -9.630 4.172 1.00 1.00 H new ATOM 0 HE2 HIS A 23 9.092 -10.676 2.048 1.00 1.00 H new ATOM 346 N PRO A 24 4.144 -8.401 6.077 1.00 1.00 N ATOM 347 CA PRO A 24 3.792 -8.036 7.451 1.00 1.00 C ATOM 348 C PRO A 24 4.993 -7.521 8.233 1.00 1.00 C ATOM 349 O PRO A 24 5.689 -8.283 8.903 1.00 1.00 O ATOM 350 CB PRO A 24 3.276 -9.341 8.069 1.00 1.00 C ATOM 351 CG PRO A 24 3.142 -10.304 6.935 1.00 1.00 C ATOM 352 CD PRO A 24 4.118 -9.854 5.888 1.00 1.00 C ATOM 0 HA PRO A 24 3.059 -7.229 7.474 1.00 1.00 H new ATOM 0 HB2 PRO A 24 3.968 -9.718 8.822 1.00 1.00 H new ATOM 0 HB3 PRO A 24 2.318 -9.186 8.566 1.00 1.00 H new ATOM 0 HG2 PRO A 24 3.361 -11.321 7.260 1.00 1.00 H new ATOM 0 HG3 PRO A 24 2.125 -10.306 6.544 1.00 1.00 H new ATOM 0 HD2 PRO A 24 5.102 -10.299 6.034 1.00 1.00 H new ATOM 0 HD3 PRO A 24 3.790 -10.126 4.885 1.00 1.00 H new ATOM 360 N VAL A 25 5.229 -6.224 8.134 1.00 1.00 N ATOM 361 CA VAL A 25 6.342 -5.587 8.823 1.00 1.00 C ATOM 362 C VAL A 25 6.336 -5.919 10.313 1.00 1.00 C ATOM 363 O VAL A 25 7.374 -6.239 10.892 1.00 1.00 O ATOM 364 CB VAL A 25 6.308 -4.054 8.646 1.00 1.00 C ATOM 365 CG1 VAL A 25 5.036 -3.472 9.245 1.00 1.00 C ATOM 366 CG2 VAL A 25 7.542 -3.416 9.269 1.00 1.00 C ATOM 0 H VAL A 25 4.660 -5.585 7.578 1.00 1.00 H new ATOM 0 HA VAL A 25 7.255 -5.978 8.375 1.00 1.00 H new ATOM 0 HB VAL A 25 6.312 -3.831 7.579 1.00 1.00 H new ATOM 0 HG11 VAL A 25 5.032 -2.390 9.110 1.00 1.00 H new ATOM 0 HG12 VAL A 25 4.168 -3.903 8.746 1.00 1.00 H new ATOM 0 HG13 VAL A 25 4.995 -3.705 10.309 1.00 1.00 H new ATOM 0 HG21 VAL A 25 7.500 -2.335 9.134 1.00 1.00 H new ATOM 0 HG22 VAL A 25 7.573 -3.648 10.334 1.00 1.00 H new ATOM 0 HG23 VAL A 25 8.437 -3.807 8.786 1.00 1.00 H new ATOM 376 N GLU A 26 5.160 -5.841 10.927 1.00 1.00 N ATOM 377 CA GLU A 26 5.018 -6.132 12.348 1.00 1.00 C ATOM 378 C GLU A 26 3.548 -6.166 12.753 1.00 1.00 C ATOM 379 O GLU A 26 2.706 -5.696 11.960 1.00 1.00 O ATOM 380 CB GLU A 26 5.765 -5.088 13.181 1.00 1.00 C ATOM 381 CG GLU A 26 6.436 -5.662 14.417 1.00 1.00 C ATOM 382 CD GLU A 26 7.691 -6.446 14.089 1.00 1.00 C ATOM 383 OE1 GLU A 26 8.780 -5.836 14.053 1.00 1.00 O ATOM 384 OE2 GLU A 26 7.585 -7.671 13.868 1.00 1.00 O ATOM 385 OXT GLU A 26 3.251 -6.664 13.861 1.00 1.00 O ATOM 0 H GLU A 26 4.291 -5.578 10.462 1.00 1.00 H new ATOM 0 HA GLU A 26 5.450 -7.115 12.537 1.00 1.00 H new ATOM 0 HB2 GLU A 26 6.520 -4.610 12.557 1.00 1.00 H new ATOM 0 HB3 GLU A 26 5.065 -4.310 13.486 1.00 1.00 H new ATOM 0 HG2 GLU A 26 6.687 -4.850 15.099 1.00 1.00 H new ATOM 0 HG3 GLU A 26 5.733 -6.311 14.939 1.00 1.00 H new TER 392 GLU A 26