USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 194 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot -42:sc= -1.66! USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.0496 X(o=-0.05,f=0) USER MOD Single : A 13 ASN :FLIP amide:sc= -0.0268 F(o=-0.53,f=-0.027) 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= -0.479 X(o=-0.48,f=-0.63) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.629 9.608 -0.291 1.00 1.00 N ATOM 2 CA ASP A 1 -1.857 8.390 -0.651 1.00 1.00 C ATOM 3 C ASP A 1 -2.632 7.514 -1.632 1.00 1.00 C ATOM 4 O ASP A 1 -3.377 6.623 -1.226 1.00 1.00 O ATOM 5 CB ASP A 1 -1.557 7.609 0.630 1.00 1.00 C ATOM 6 CG ASP A 1 -0.177 6.980 0.614 1.00 1.00 C ATOM 7 OD1 ASP A 1 -0.021 5.908 -0.009 1.00 1.00 O ATOM 8 OD2 ASP A 1 0.746 7.558 1.224 1.00 1.00 O ATOM 0 H1 ASP A 1 -2.077 10.184 0.377 1.00 1.00 H new ATOM 0 H2 ASP A 1 -2.822 10.163 -1.149 1.00 1.00 H new ATOM 0 H3 ASP A 1 -3.528 9.331 0.152 1.00 1.00 H new ATOM 0 HA ASP A 1 -0.928 8.686 -1.139 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -1.639 8.277 1.487 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -2.307 6.829 0.761 1.00 1.00 H new ATOM 15 N PRO A 2 -2.464 7.757 -2.944 1.00 1.00 N ATOM 16 CA PRO A 2 -3.152 6.986 -3.984 1.00 1.00 C ATOM 17 C PRO A 2 -2.639 5.553 -4.078 1.00 1.00 C ATOM 18 O PRO A 2 -3.366 4.647 -4.487 1.00 1.00 O ATOM 19 CB PRO A 2 -2.831 7.753 -5.269 1.00 1.00 C ATOM 20 CG PRO A 2 -1.554 8.461 -4.979 1.00 1.00 C ATOM 21 CD PRO A 2 -1.593 8.802 -3.515 1.00 1.00 C ATOM 0 HA PRO A 2 -4.219 6.894 -3.782 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -2.725 7.077 -6.117 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -3.625 8.456 -5.519 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -0.696 7.829 -5.210 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -1.460 9.361 -5.587 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -0.598 8.782 -3.071 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -1.998 9.800 -3.345 1.00 1.00 H new ATOM 29 N CYS A 3 -1.383 5.353 -3.695 1.00 1.00 N ATOM 30 CA CYS A 3 -0.775 4.029 -3.735 1.00 1.00 C ATOM 31 C CYS A 3 -1.504 3.062 -2.812 1.00 1.00 C ATOM 32 O CYS A 3 -1.921 1.981 -3.229 1.00 1.00 O ATOM 33 CB CYS A 3 0.691 4.110 -3.340 1.00 1.00 C ATOM 34 SG CYS A 3 1.630 2.574 -3.628 1.00 1.00 S ATOM 0 H CYS A 3 -0.767 6.090 -3.354 1.00 1.00 H new ATOM 0 HA CYS A 3 -0.853 3.656 -4.756 1.00 1.00 H new ATOM 0 HB2 CYS A 3 1.161 4.920 -3.898 1.00 1.00 H new ATOM 0 HB3 CYS A 3 0.757 4.370 -2.284 1.00 1.00 H new ATOM 39 N TYR A 4 -1.644 3.457 -1.552 1.00 1.00 N ATOM 40 CA TYR A 4 -2.312 2.626 -0.560 1.00 1.00 C ATOM 41 C TYR A 4 -3.721 2.241 -1.002 1.00 1.00 C ATOM 42 O TYR A 4 -4.041 1.060 -1.103 1.00 1.00 O ATOM 43 CB TYR A 4 -2.359 3.336 0.782 1.00 1.00 C ATOM 44 CG TYR A 4 -2.555 2.401 1.955 1.00 1.00 C ATOM 45 CD1 TYR A 4 -1.866 1.196 2.030 1.00 1.00 C ATOM 46 CD2 TYR A 4 -3.430 2.721 2.986 1.00 1.00 C ATOM 47 CE1 TYR A 4 -2.042 0.338 3.099 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.611 1.867 4.058 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.915 0.678 4.109 1.00 1.00 C ATOM 50 OH TYR A 4 -3.094 -0.174 5.175 1.00 1.00 O ATOM 0 H TYR A 4 -1.303 4.349 -1.194 1.00 1.00 H new ATOM 0 HA TYR A 4 -1.733 1.708 -0.458 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -1.432 3.892 0.922 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -3.169 4.065 0.770 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -1.182 0.926 1.239 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -3.977 3.651 2.949 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -1.498 -0.594 3.142 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -4.294 2.130 4.852 1.00 1.00 H new ATOM 0 HH TYR A 4 -3.154 -1.097 4.850 1.00 1.00 H new ATOM 60 N GLU A 5 -4.563 3.237 -1.260 1.00 1.00 N ATOM 61 CA GLU A 5 -5.939 2.979 -1.685 1.00 1.00 C ATOM 62 C GLU A 5 -5.978 2.085 -2.924 1.00 1.00 C ATOM 63 O GLU A 5 -6.738 1.119 -2.970 1.00 1.00 O ATOM 64 CB GLU A 5 -6.675 4.293 -1.960 1.00 1.00 C ATOM 65 CG GLU A 5 -5.837 5.321 -2.702 1.00 1.00 C ATOM 66 CD GLU A 5 -6.464 5.748 -4.015 1.00 1.00 C ATOM 67 OE1 GLU A 5 -7.690 5.990 -4.037 1.00 1.00 O ATOM 68 OE2 GLU A 5 -5.731 5.842 -5.022 1.00 1.00 O ATOM 0 H GLU A 5 -4.321 4.225 -1.184 1.00 1.00 H new ATOM 0 HA GLU A 5 -6.443 2.457 -0.872 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -7.572 4.081 -2.541 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -7.003 4.720 -1.012 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -5.698 6.197 -2.068 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -4.847 4.907 -2.894 1.00 1.00 H new ATOM 75 N VAL A 6 -5.149 2.395 -3.922 1.00 1.00 N ATOM 76 CA VAL A 6 -5.101 1.589 -5.139 1.00 1.00 C ATOM 77 C VAL A 6 -4.844 0.130 -4.778 1.00 1.00 C ATOM 78 O VAL A 6 -5.497 -0.779 -5.290 1.00 1.00 O ATOM 79 CB VAL A 6 -4.006 2.094 -6.102 1.00 1.00 C ATOM 80 CG1 VAL A 6 -3.735 1.082 -7.209 1.00 1.00 C ATOM 81 CG2 VAL A 6 -4.400 3.438 -6.694 1.00 1.00 C ATOM 0 H VAL A 6 -4.509 3.189 -3.911 1.00 1.00 H new ATOM 0 HA VAL A 6 -6.062 1.677 -5.646 1.00 1.00 H new ATOM 0 HB VAL A 6 -3.086 2.219 -5.530 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -2.959 1.466 -7.871 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -3.404 0.141 -6.769 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -4.648 0.914 -7.780 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -3.618 3.781 -7.371 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -5.335 3.333 -7.244 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -4.530 4.165 -5.892 1.00 1.00 H new ATOM 91 N CYS A 7 -3.905 -0.071 -3.863 1.00 1.00 N ATOM 92 CA CYS A 7 -3.565 -1.400 -3.379 1.00 1.00 C ATOM 93 C CYS A 7 -4.770 -1.988 -2.666 1.00 1.00 C ATOM 94 O CYS A 7 -5.398 -2.940 -3.130 1.00 1.00 O ATOM 95 CB CYS A 7 -2.387 -1.288 -2.407 1.00 1.00 C ATOM 96 SG CYS A 7 -2.175 -2.696 -1.268 1.00 1.00 S ATOM 0 H CYS A 7 -3.361 0.679 -3.438 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.287 -2.047 -4.211 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -1.471 -1.170 -2.985 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -2.511 -0.380 -1.816 1.00 1.00 H new ATOM 101 N LEU A 8 -5.083 -1.373 -1.538 1.00 1.00 N ATOM 102 CA LEU A 8 -6.211 -1.752 -0.708 1.00 1.00 C ATOM 103 C LEU A 8 -7.435 -2.062 -1.558 1.00 1.00 C ATOM 104 O LEU A 8 -8.239 -2.932 -1.226 1.00 1.00 O ATOM 105 CB LEU A 8 -6.519 -0.596 0.237 1.00 1.00 C ATOM 106 CG LEU A 8 -5.441 -0.316 1.279 1.00 1.00 C ATOM 107 CD1 LEU A 8 -5.880 0.803 2.212 1.00 1.00 C ATOM 108 CD2 LEU A 8 -5.117 -1.577 2.065 1.00 1.00 C ATOM 0 H LEU A 8 -4.552 -0.585 -1.169 1.00 1.00 H new ATOM 0 HA LEU A 8 -5.959 -2.651 -0.145 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -6.676 0.306 -0.354 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.456 -0.806 0.752 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.536 0.005 0.762 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.099 0.990 2.949 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.058 1.710 1.634 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.798 0.512 2.722 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.346 -1.357 2.803 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -6.015 -1.931 2.572 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -4.758 -2.348 1.384 1.00 1.00 H new ATOM 120 N GLN A 9 -7.560 -1.335 -2.659 1.00 1.00 N ATOM 121 CA GLN A 9 -8.681 -1.513 -3.577 1.00 1.00 C ATOM 122 C GLN A 9 -8.875 -2.986 -3.930 1.00 1.00 C ATOM 123 O GLN A 9 -9.986 -3.512 -3.853 1.00 1.00 O ATOM 124 CB GLN A 9 -8.457 -0.693 -4.850 1.00 1.00 C ATOM 125 CG GLN A 9 -9.586 0.276 -5.154 1.00 1.00 C ATOM 126 CD GLN A 9 -9.796 0.478 -6.642 1.00 1.00 C ATOM 127 OE1 GLN A 9 -9.311 1.449 -7.223 1.00 1.00 O ATOM 128 NE2 GLN A 9 -10.523 -0.440 -7.268 1.00 1.00 N ATOM 0 H GLN A 9 -6.897 -0.613 -2.941 1.00 1.00 H new ATOM 0 HA GLN A 9 -9.584 -1.161 -3.079 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -7.526 -0.135 -4.754 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -8.335 -1.373 -5.693 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.509 -0.095 -4.708 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.370 1.237 -4.687 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -10.906 -1.229 -6.748 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -10.698 -0.356 -8.269 1.00 1.00 H new ATOM 137 N GLN A 10 -7.788 -3.646 -4.316 1.00 1.00 N ATOM 138 CA GLN A 10 -7.839 -5.058 -4.679 1.00 1.00 C ATOM 139 C GLN A 10 -6.492 -5.734 -4.437 1.00 1.00 C ATOM 140 O GLN A 10 -5.979 -6.446 -5.301 1.00 1.00 O ATOM 141 CB GLN A 10 -8.245 -5.212 -6.147 1.00 1.00 C ATOM 142 CG GLN A 10 -9.540 -4.498 -6.499 1.00 1.00 C ATOM 143 CD GLN A 10 -10.120 -4.960 -7.821 1.00 1.00 C ATOM 144 OE1 GLN A 10 -9.688 -4.523 -8.889 1.00 1.00 O ATOM 145 NE2 GLN A 10 -11.104 -5.850 -7.757 1.00 1.00 N ATOM 0 H GLN A 10 -6.861 -3.226 -4.386 1.00 1.00 H new ATOM 0 HA GLN A 10 -8.584 -5.543 -4.049 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -7.445 -4.827 -6.779 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -8.351 -6.272 -6.377 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -10.270 -4.667 -5.707 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -9.358 -3.424 -6.542 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -11.431 -6.185 -6.851 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -11.533 -6.199 -8.614 1.00 1.00 H new ATOM 154 N HIS A 11 -5.922 -5.508 -3.257 1.00 1.00 N ATOM 155 CA HIS A 11 -4.635 -6.099 -2.908 1.00 1.00 C ATOM 156 C HIS A 11 -4.484 -6.227 -1.394 1.00 1.00 C ATOM 157 O HIS A 11 -5.454 -6.089 -0.649 1.00 1.00 O ATOM 158 CB HIS A 11 -3.492 -5.258 -3.483 1.00 1.00 C ATOM 159 CG HIS A 11 -2.545 -6.040 -4.338 1.00 1.00 C ATOM 160 ND1 HIS A 11 -2.091 -5.595 -5.562 1.00 1.00 N ATOM 161 CD2 HIS A 11 -1.962 -7.247 -4.140 1.00 1.00 C ATOM 162 CE1 HIS A 11 -1.273 -6.494 -6.080 1.00 1.00 C ATOM 163 NE2 HIS A 11 -1.177 -7.505 -5.236 1.00 1.00 N ATOM 0 H HIS A 11 -6.330 -4.922 -2.529 1.00 1.00 H new ATOM 0 HA HIS A 11 -4.593 -7.099 -3.341 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -3.912 -4.443 -4.072 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -2.937 -4.804 -2.662 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -2.091 -7.887 -3.280 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -0.769 -6.415 -7.032 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -0.611 -8.342 -5.376 1.00 1.00 H new ATOM 172 N GLY A 12 -3.259 -6.492 -0.945 1.00 1.00 N ATOM 173 CA GLY A 12 -3.001 -6.636 0.477 1.00 1.00 C ATOM 174 C GLY A 12 -3.478 -5.442 1.282 1.00 1.00 C ATOM 175 O GLY A 12 -3.713 -4.367 0.730 1.00 1.00 O ATOM 0 H GLY A 12 -2.440 -6.610 -1.542 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -3.495 -7.536 0.842 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -1.931 -6.772 0.636 1.00 1.00 H new ATOM 179 N ASN A 13 -3.627 -5.633 2.589 1.00 1.00 N ATOM 180 CA ASN A 13 -4.084 -4.574 3.472 1.00 1.00 C ATOM 181 C ASN A 13 -2.934 -3.660 3.885 1.00 1.00 C ATOM 182 O ASN A 13 -2.856 -2.510 3.453 1.00 1.00 O ATOM 183 CB ASN A 13 -4.735 -5.180 4.714 1.00 1.00 C ATOM 184 CG ASN A 13 -5.644 -6.353 4.390 1.00 1.00 C ATOM 185 OD1 ASN A 13 -6.332 -6.279 3.255 1.00 1.00 O flip ATOM 186 ND2 ASN A 13 -5.728 -7.316 5.153 1.00 1.00 N flip ATOM 0 H ASN A 13 -3.436 -6.518 3.059 1.00 1.00 H new ATOM 0 HA ASN A 13 -4.815 -3.974 2.930 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -3.957 -5.509 5.403 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -5.311 -4.411 5.228 1.00 1.00 H new ATOM 0 HD21 ASN A 13 -5.182 -7.333 6.015 1.00 1.00 H new ATOM 0 HD22 ASN A 13 -6.343 -8.096 4.923 1.00 1.00 H new ATOM 193 N VAL A 14 -2.049 -4.177 4.732 1.00 1.00 N ATOM 194 CA VAL A 14 -0.912 -3.408 5.215 1.00 1.00 C ATOM 195 C VAL A 14 0.403 -4.116 4.904 1.00 1.00 C ATOM 196 O VAL A 14 1.253 -3.584 4.190 1.00 1.00 O ATOM 197 CB VAL A 14 -1.029 -3.169 6.734 1.00 1.00 C ATOM 198 CG1 VAL A 14 0.282 -2.659 7.319 1.00 1.00 C ATOM 199 CG2 VAL A 14 -2.163 -2.200 7.032 1.00 1.00 C ATOM 0 H VAL A 14 -2.100 -5.128 5.098 1.00 1.00 H new ATOM 0 HA VAL A 14 -0.917 -2.447 4.700 1.00 1.00 H new ATOM 0 HB VAL A 14 -1.252 -4.125 7.208 1.00 1.00 H new ATOM 0 HG11 VAL A 14 0.165 -2.501 8.391 1.00 1.00 H new ATOM 0 HG12 VAL A 14 1.068 -3.393 7.144 1.00 1.00 H new ATOM 0 HG13 VAL A 14 0.552 -1.717 6.841 1.00 1.00 H new ATOM 0 HG21 VAL A 14 -2.233 -2.042 8.108 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -1.968 -1.249 6.537 1.00 1.00 H new ATOM 0 HG23 VAL A 14 -3.102 -2.615 6.665 1.00 1.00 H new ATOM 209 N LYS A 15 0.563 -5.316 5.446 1.00 1.00 N ATOM 210 CA LYS A 15 1.775 -6.102 5.233 1.00 1.00 C ATOM 211 C LYS A 15 2.090 -6.236 3.745 1.00 1.00 C ATOM 212 O LYS A 15 3.023 -5.610 3.240 1.00 1.00 O ATOM 213 CB LYS A 15 1.626 -7.487 5.865 1.00 1.00 C ATOM 214 CG LYS A 15 1.182 -7.446 7.319 1.00 1.00 C ATOM 215 CD LYS A 15 0.125 -8.500 7.610 1.00 1.00 C ATOM 216 CE LYS A 15 -1.237 -8.083 7.079 1.00 1.00 C ATOM 217 NZ LYS A 15 -2.329 -8.942 7.615 1.00 1.00 N ATOM 0 H LYS A 15 -0.133 -5.769 6.039 1.00 1.00 H new ATOM 0 HA LYS A 15 2.604 -5.579 5.711 1.00 1.00 H new ATOM 0 HB2 LYS A 15 0.903 -8.065 5.289 1.00 1.00 H new ATOM 0 HB3 LYS A 15 2.579 -8.012 5.799 1.00 1.00 H new ATOM 0 HG2 LYS A 15 2.043 -7.604 7.968 1.00 1.00 H new ATOM 0 HG3 LYS A 15 0.785 -6.458 7.551 1.00 1.00 H new ATOM 0 HD2 LYS A 15 0.419 -9.447 7.157 1.00 1.00 H new ATOM 0 HD3 LYS A 15 0.062 -8.667 8.685 1.00 1.00 H new ATOM 0 HE2 LYS A 15 -1.428 -7.044 7.346 1.00 1.00 H new ATOM 0 HE3 LYS A 15 -1.234 -8.137 5.990 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 -3.241 -8.625 7.229 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 -2.161 -9.930 7.339 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 -2.349 -8.871 8.652 1.00 1.00 H new ATOM 231 N GLU A 16 1.304 -7.048 3.045 1.00 1.00 N ATOM 232 CA GLU A 16 1.500 -7.252 1.616 1.00 1.00 C ATOM 233 C GLU A 16 1.337 -5.938 0.861 1.00 1.00 C ATOM 234 O GLU A 16 1.990 -5.705 -0.156 1.00 1.00 O ATOM 235 CB GLU A 16 0.504 -8.285 1.086 1.00 1.00 C ATOM 236 CG GLU A 16 0.994 -9.719 1.205 1.00 1.00 C ATOM 237 CD GLU A 16 -0.077 -10.662 1.718 1.00 1.00 C ATOM 238 OE1 GLU A 16 -1.168 -10.706 1.113 1.00 1.00 O ATOM 239 OE2 GLU A 16 0.176 -11.355 2.725 1.00 1.00 O ATOM 0 H GLU A 16 0.527 -7.574 3.444 1.00 1.00 H new ATOM 0 HA GLU A 16 2.513 -7.623 1.458 1.00 1.00 H new ATOM 0 HB2 GLU A 16 -0.435 -8.184 1.630 1.00 1.00 H new ATOM 0 HB3 GLU A 16 0.291 -8.068 0.039 1.00 1.00 H new ATOM 0 HG2 GLU A 16 1.339 -10.063 0.230 1.00 1.00 H new ATOM 0 HG3 GLU A 16 1.852 -9.751 1.876 1.00 1.00 H new ATOM 246 N CYS A 17 0.459 -5.083 1.374 1.00 1.00 N ATOM 247 CA CYS A 17 0.201 -3.787 0.761 1.00 1.00 C ATOM 248 C CYS A 17 1.448 -2.911 0.794 1.00 1.00 C ATOM 249 O CYS A 17 1.692 -2.127 -0.122 1.00 1.00 O ATOM 250 CB CYS A 17 -0.949 -3.087 1.486 1.00 1.00 C ATOM 251 SG CYS A 17 -1.777 -1.794 0.507 1.00 1.00 S ATOM 0 H CYS A 17 -0.087 -5.266 2.216 1.00 1.00 H new ATOM 0 HA CYS A 17 -0.075 -3.949 -0.281 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -1.687 -3.834 1.778 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.566 -2.642 2.404 1.00 1.00 H new ATOM 256 N GLU A 18 2.236 -3.052 1.855 1.00 1.00 N ATOM 257 CA GLU A 18 3.460 -2.274 2.005 1.00 1.00 C ATOM 258 C GLU A 18 4.492 -2.693 0.965 1.00 1.00 C ATOM 259 O GLU A 18 5.127 -1.850 0.332 1.00 1.00 O ATOM 260 CB GLU A 18 4.034 -2.447 3.412 1.00 1.00 C ATOM 261 CG GLU A 18 4.930 -1.299 3.849 1.00 1.00 C ATOM 262 CD GLU A 18 5.248 -1.340 5.331 1.00 1.00 C ATOM 263 OE1 GLU A 18 4.413 -0.867 6.130 1.00 1.00 O ATOM 264 OE2 GLU A 18 6.332 -1.844 5.693 1.00 1.00 O ATOM 0 H GLU A 18 2.049 -3.697 2.623 1.00 1.00 H new ATOM 0 HA GLU A 18 3.217 -1.223 1.851 1.00 1.00 H new ATOM 0 HB2 GLU A 18 3.212 -2.546 4.121 1.00 1.00 H new ATOM 0 HB3 GLU A 18 4.603 -3.376 3.452 1.00 1.00 H new ATOM 0 HG2 GLU A 18 5.859 -1.332 3.281 1.00 1.00 H new ATOM 0 HG3 GLU A 18 4.444 -0.353 3.611 1.00 1.00 H new ATOM 271 N GLU A 19 4.651 -4.001 0.792 1.00 1.00 N ATOM 272 CA GLU A 19 5.604 -4.531 -0.174 1.00 1.00 C ATOM 273 C GLU A 19 5.137 -4.257 -1.600 1.00 1.00 C ATOM 274 O GLU A 19 5.950 -4.077 -2.507 1.00 1.00 O ATOM 275 CB GLU A 19 5.791 -6.035 0.035 1.00 1.00 C ATOM 276 CG GLU A 19 7.225 -6.503 -0.158 1.00 1.00 C ATOM 277 CD GLU A 19 7.805 -7.142 1.088 1.00 1.00 C ATOM 278 OE1 GLU A 19 7.473 -8.314 1.364 1.00 1.00 O ATOM 279 OE2 GLU A 19 8.591 -6.470 1.789 1.00 1.00 O ATOM 0 H GLU A 19 4.133 -4.712 1.308 1.00 1.00 H new ATOM 0 HA GLU A 19 6.560 -4.030 -0.020 1.00 1.00 H new ATOM 0 HB2 GLU A 19 5.465 -6.297 1.041 1.00 1.00 H new ATOM 0 HB3 GLU A 19 5.146 -6.573 -0.659 1.00 1.00 H new ATOM 0 HG2 GLU A 19 7.262 -7.219 -0.979 1.00 1.00 H new ATOM 0 HG3 GLU A 19 7.844 -5.654 -0.448 1.00 1.00 H new ATOM 286 N ALA A 20 3.822 -4.227 -1.790 1.00 1.00 N ATOM 287 CA ALA A 20 3.245 -3.973 -3.104 1.00 1.00 C ATOM 288 C ALA A 20 3.365 -2.501 -3.484 1.00 1.00 C ATOM 289 O ALA A 20 3.552 -2.167 -4.654 1.00 1.00 O ATOM 290 CB ALA A 20 1.788 -4.410 -3.132 1.00 1.00 C ATOM 0 H ALA A 20 3.136 -4.376 -1.050 1.00 1.00 H new ATOM 0 HA ALA A 20 3.803 -4.555 -3.837 1.00 1.00 H new ATOM 0 HB1 ALA A 20 1.369 -4.215 -4.119 1.00 1.00 H new ATOM 0 HB2 ALA A 20 1.724 -5.476 -2.915 1.00 1.00 H new ATOM 0 HB3 ALA A 20 1.226 -3.852 -2.382 1.00 1.00 H new ATOM 296 N CYS A 21 3.256 -1.626 -2.490 1.00 1.00 N ATOM 297 CA CYS A 21 3.352 -0.190 -2.722 1.00 1.00 C ATOM 298 C CYS A 21 4.810 0.246 -2.839 1.00 1.00 C ATOM 299 O CYS A 21 5.144 1.123 -3.637 1.00 1.00 O ATOM 300 CB CYS A 21 2.663 0.573 -1.589 1.00 1.00 C ATOM 301 SG CYS A 21 1.102 1.380 -2.074 1.00 1.00 S ATOM 0 H CYS A 21 3.101 -1.886 -1.516 1.00 1.00 H new ATOM 0 HA CYS A 21 2.850 0.039 -3.662 1.00 1.00 H new ATOM 0 HB2 CYS A 21 2.463 -0.118 -0.770 1.00 1.00 H new ATOM 0 HB3 CYS A 21 3.347 1.331 -1.207 1.00 1.00 H new ATOM 306 N LYS A 22 5.674 -0.373 -2.036 1.00 1.00 N ATOM 307 CA LYS A 22 7.102 -0.059 -2.039 1.00 1.00 C ATOM 308 C LYS A 22 7.344 1.450 -2.055 1.00 1.00 C ATOM 309 O LYS A 22 8.313 1.927 -2.645 1.00 1.00 O ATOM 310 CB LYS A 22 7.791 -0.714 -3.239 1.00 1.00 C ATOM 311 CG LYS A 22 7.360 -0.142 -4.576 1.00 1.00 C ATOM 312 CD LYS A 22 8.406 -0.390 -5.652 1.00 1.00 C ATOM 313 CE LYS A 22 8.649 -1.876 -5.861 1.00 1.00 C ATOM 314 NZ LYS A 22 9.957 -2.137 -6.525 1.00 1.00 N ATOM 0 H LYS A 22 5.408 -1.099 -1.371 1.00 1.00 H new ATOM 0 HA LYS A 22 7.529 -0.459 -1.120 1.00 1.00 H new ATOM 0 HB2 LYS A 22 8.870 -0.598 -3.135 1.00 1.00 H new ATOM 0 HB3 LYS A 22 7.582 -1.784 -3.227 1.00 1.00 H new ATOM 0 HG2 LYS A 22 6.414 -0.591 -4.877 1.00 1.00 H new ATOM 0 HG3 LYS A 22 7.187 0.929 -4.476 1.00 1.00 H new ATOM 0 HD2 LYS A 22 8.080 0.062 -6.589 1.00 1.00 H new ATOM 0 HD3 LYS A 22 9.340 0.097 -5.372 1.00 1.00 H new ATOM 0 HE2 LYS A 22 8.622 -2.387 -4.899 1.00 1.00 H new ATOM 0 HE3 LYS A 22 7.845 -2.294 -6.467 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 10.085 -3.162 -6.649 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 9.974 -1.671 -7.454 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 10.727 -1.761 -5.935 1.00 1.00 H new ATOM 328 N HIS A 23 6.457 2.193 -1.402 1.00 1.00 N ATOM 329 CA HIS A 23 6.574 3.645 -1.338 1.00 1.00 C ATOM 330 C HIS A 23 6.900 4.100 0.084 1.00 1.00 C ATOM 331 O HIS A 23 6.011 4.193 0.930 1.00 1.00 O ATOM 332 CB HIS A 23 5.276 4.303 -1.813 1.00 1.00 C ATOM 333 CG HIS A 23 5.336 4.794 -3.226 1.00 1.00 C ATOM 334 ND1 HIS A 23 6.489 5.281 -3.806 1.00 1.00 N ATOM 335 CD2 HIS A 23 4.376 4.873 -4.179 1.00 1.00 C ATOM 336 CE1 HIS A 23 6.235 5.638 -5.053 1.00 1.00 C ATOM 337 NE2 HIS A 23 4.961 5.400 -5.303 1.00 1.00 N ATOM 0 H HIS A 23 5.649 1.813 -0.909 1.00 1.00 H new ATOM 0 HA HIS A 23 7.389 3.951 -1.995 1.00 1.00 H new ATOM 0 HB2 HIS A 23 4.460 3.586 -1.720 1.00 1.00 H new ATOM 0 HB3 HIS A 23 5.041 5.140 -1.156 1.00 1.00 H new ATOM 0 HD2 HIS A 23 3.343 4.576 -4.074 1.00 1.00 H new ATOM 0 HE1 HIS A 23 6.949 6.054 -5.749 1.00 1.00 H new ATOM 0 HE2 HIS A 23 4.488 5.579 -6.189 1.00 1.00 H new ATOM 346 N PRO A 24 8.185 4.383 0.370 1.00 1.00 N ATOM 347 CA PRO A 24 8.626 4.823 1.700 1.00 1.00 C ATOM 348 C PRO A 24 8.082 6.200 2.070 1.00 1.00 C ATOM 349 O PRO A 24 8.844 7.143 2.288 1.00 1.00 O ATOM 350 CB PRO A 24 10.159 4.864 1.587 1.00 1.00 C ATOM 351 CG PRO A 24 10.486 4.108 0.343 1.00 1.00 C ATOM 352 CD PRO A 24 9.311 4.290 -0.570 1.00 1.00 C ATOM 0 HA PRO A 24 8.265 4.155 2.482 1.00 1.00 H new ATOM 0 HB2 PRO A 24 10.521 5.890 1.529 1.00 1.00 H new ATOM 0 HB3 PRO A 24 10.629 4.408 2.458 1.00 1.00 H new ATOM 0 HG2 PRO A 24 11.399 4.487 -0.116 1.00 1.00 H new ATOM 0 HG3 PRO A 24 10.652 3.053 0.560 1.00 1.00 H new ATOM 0 HD2 PRO A 24 9.406 5.189 -1.179 1.00 1.00 H new ATOM 0 HD3 PRO A 24 9.198 3.451 -1.257 1.00 1.00 H new ATOM 360 N VAL A 25 6.761 6.308 2.150 1.00 1.00 N ATOM 361 CA VAL A 25 6.119 7.563 2.502 1.00 1.00 C ATOM 362 C VAL A 25 6.377 7.897 3.971 1.00 1.00 C ATOM 363 O VAL A 25 7.114 7.184 4.652 1.00 1.00 O ATOM 364 CB VAL A 25 4.596 7.509 2.222 1.00 1.00 C ATOM 365 CG1 VAL A 25 3.832 6.916 3.400 1.00 1.00 C ATOM 366 CG2 VAL A 25 4.064 8.890 1.872 1.00 1.00 C ATOM 0 H VAL A 25 6.115 5.538 1.975 1.00 1.00 H new ATOM 0 HA VAL A 25 6.549 8.348 1.880 1.00 1.00 H new ATOM 0 HB VAL A 25 4.440 6.853 1.365 1.00 1.00 H new ATOM 0 HG11 VAL A 25 2.767 6.893 3.169 1.00 1.00 H new ATOM 0 HG12 VAL A 25 4.184 5.902 3.588 1.00 1.00 H new ATOM 0 HG13 VAL A 25 3.998 7.528 4.286 1.00 1.00 H new ATOM 0 HG21 VAL A 25 2.993 8.829 1.679 1.00 1.00 H new ATOM 0 HG22 VAL A 25 4.245 9.571 2.704 1.00 1.00 H new ATOM 0 HG23 VAL A 25 4.572 9.261 0.982 1.00 1.00 H new ATOM 376 N GLU A 26 5.772 8.975 4.457 1.00 1.00 N ATOM 377 CA GLU A 26 5.949 9.382 5.845 1.00 1.00 C ATOM 378 C GLU A 26 5.241 8.414 6.791 1.00 1.00 C ATOM 379 O GLU A 26 4.331 8.801 7.524 1.00 1.00 O ATOM 380 CB GLU A 26 5.418 10.802 6.052 1.00 1.00 C ATOM 381 CG GLU A 26 6.198 11.599 7.085 1.00 1.00 C ATOM 382 CD GLU A 26 6.132 13.094 6.839 1.00 1.00 C ATOM 383 OE1 GLU A 26 5.199 13.741 7.360 1.00 1.00 O ATOM 384 OE2 GLU A 26 7.014 13.618 6.127 1.00 1.00 O ATOM 0 H GLU A 26 5.157 9.580 3.913 1.00 1.00 H new ATOM 0 HA GLU A 26 7.015 9.365 6.071 1.00 1.00 H new ATOM 0 HB2 GLU A 26 5.444 11.333 5.100 1.00 1.00 H new ATOM 0 HB3 GLU A 26 4.373 10.749 6.359 1.00 1.00 H new ATOM 0 HG2 GLU A 26 5.807 11.380 8.079 1.00 1.00 H new ATOM 0 HG3 GLU A 26 7.240 11.278 7.075 1.00 1.00 H new ATOM 391 N TYR A 27 5.664 7.152 6.769 1.00 1.00 N ATOM 392 CA TYR A 27 5.069 6.132 7.623 1.00 1.00 C ATOM 393 C TYR A 27 6.056 5.671 8.691 1.00 1.00 C ATOM 394 O TYR A 27 5.600 5.253 9.776 1.00 1.00 O ATOM 395 CB TYR A 27 4.611 4.937 6.783 1.00 1.00 C ATOM 396 CG TYR A 27 3.214 4.463 7.114 1.00 1.00 C ATOM 397 CD1 TYR A 27 2.922 3.917 8.358 1.00 1.00 C ATOM 398 CD2 TYR A 27 2.187 4.561 6.184 1.00 1.00 C ATOM 399 CE1 TYR A 27 1.647 3.482 8.665 1.00 1.00 C ATOM 400 CE2 TYR A 27 0.909 4.129 6.484 1.00 1.00 C ATOM 401 CZ TYR A 27 0.644 3.591 7.725 1.00 1.00 C ATOM 402 OH TYR A 27 -0.627 3.160 8.027 1.00 1.00 O ATOM 403 OXT TYR A 27 7.276 5.731 8.432 1.00 1.00 O ATOM 0 H TYR A 27 6.416 6.813 6.169 1.00 1.00 H new ATOM 0 HA TYR A 27 4.204 6.570 8.120 1.00 1.00 H new ATOM 0 HB2 TYR A 27 4.653 5.208 5.728 1.00 1.00 H new ATOM 0 HB3 TYR A 27 5.309 4.113 6.928 1.00 1.00 H new ATOM 0 HD1 TYR A 27 3.705 3.831 9.097 1.00 1.00 H new ATOM 0 HD2 TYR A 27 2.391 4.982 5.210 1.00 1.00 H new ATOM 0 HE1 TYR A 27 1.437 3.059 9.636 1.00 1.00 H new ATOM 0 HE2 TYR A 27 0.122 4.213 5.750 1.00 1.00 H new ATOM 0 HH TYR A 27 -1.214 3.309 7.257 1.00 1.00 H new TER 413 TYR A 27