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+ -119:sc= -1.55 (180deg=-4.33!) USER MOD Single : A 4 TYR OH : rot 180:sc= -3.08! 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=-0.0038) USER MOD Single : A 11 HIS : no HD1:sc= -2.03 K(o=-2,f=-1.5) USER MOD Single : A 13 ASN : amide:sc= -2.32! C(o=-2.3!,f=-3.1!) 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= -0.241 X(o=-0.24,f=-0.045) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -5.977 -5.530 -3.424 1.00 1.00 N ATOM 2 CA ASP A 1 -7.039 -4.561 -3.823 1.00 1.00 C ATOM 3 C ASP A 1 -7.545 -3.758 -2.624 1.00 1.00 C ATOM 4 O ASP A 1 -7.435 -2.533 -2.599 1.00 1.00 O ATOM 5 CB ASP A 1 -8.195 -5.328 -4.470 1.00 1.00 C ATOM 6 CG ASP A 1 -8.031 -5.459 -5.972 1.00 1.00 C ATOM 7 OD1 ASP A 1 -8.402 -4.510 -6.695 1.00 1.00 O ATOM 8 OD2 ASP A 1 -7.534 -6.511 -6.426 1.00 1.00 O ATOM 0 H1 ASP A 1 -5.095 -5.306 -3.928 1.00 1.00 H new ATOM 0 H2 ASP A 1 -5.815 -5.465 -2.399 1.00 1.00 H new ATOM 0 H3 ASP A 1 -6.279 -6.495 -3.667 1.00 1.00 H new ATOM 0 HA ASP A 1 -6.615 -3.853 -4.535 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -8.262 -6.321 -4.026 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -9.133 -4.818 -4.253 1.00 1.00 H new ATOM 15 N PRO A 2 -8.108 -4.439 -1.609 1.00 1.00 N ATOM 16 CA PRO A 2 -8.628 -3.773 -0.411 1.00 1.00 C ATOM 17 C PRO A 2 -7.517 -3.199 0.458 1.00 1.00 C ATOM 18 O PRO A 2 -7.650 -2.106 1.008 1.00 1.00 O ATOM 19 CB PRO A 2 -9.368 -4.889 0.328 1.00 1.00 C ATOM 20 CG PRO A 2 -8.709 -6.146 -0.125 1.00 1.00 C ATOM 21 CD PRO A 2 -8.283 -5.902 -1.546 1.00 1.00 C ATOM 0 HA PRO A 2 -9.261 -2.922 -0.661 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -9.289 -4.768 1.408 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -10.430 -4.889 0.084 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -7.851 -6.385 0.504 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -9.395 -6.991 -0.063 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -7.358 -6.427 -1.783 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -9.036 -6.247 -2.255 1.00 1.00 H new ATOM 29 N CYS A 3 -6.416 -3.938 0.573 1.00 1.00 N ATOM 30 CA CYS A 3 -5.273 -3.497 1.369 1.00 1.00 C ATOM 31 C CYS A 3 -4.911 -2.055 1.036 1.00 1.00 C ATOM 32 O CYS A 3 -5.013 -1.156 1.878 1.00 1.00 O ATOM 33 CB CYS A 3 -4.072 -4.406 1.104 1.00 1.00 C ATOM 34 SG CYS A 3 -2.633 -4.078 2.172 1.00 1.00 S ATOM 0 H CYS A 3 -6.291 -4.846 0.125 1.00 1.00 H new ATOM 0 HA CYS A 3 -5.544 -3.554 2.423 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.380 -5.443 1.237 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -3.770 -4.295 0.063 1.00 1.00 H new ATOM 39 N TYR A 4 -4.507 -1.836 -0.210 1.00 1.00 N ATOM 40 CA TYR A 4 -4.151 -0.506 -0.664 1.00 1.00 C ATOM 41 C TYR A 4 -5.268 0.467 -0.349 1.00 1.00 C ATOM 42 O TYR A 4 -5.068 1.447 0.358 1.00 1.00 O ATOM 43 CB TYR A 4 -3.886 -0.501 -2.159 1.00 1.00 C ATOM 44 CG TYR A 4 -3.193 0.759 -2.620 1.00 1.00 C ATOM 45 CD1 TYR A 4 -2.099 1.260 -1.926 1.00 1.00 C ATOM 46 CD2 TYR A 4 -3.643 1.459 -3.731 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.469 2.420 -2.328 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.019 2.621 -4.138 1.00 1.00 C ATOM 49 CZ TYR A 4 -1.933 3.096 -3.434 1.00 1.00 C ATOM 50 OH TYR A 4 -1.315 4.256 -3.838 1.00 1.00 O ATOM 0 H TYR A 4 -4.419 -2.564 -0.919 1.00 1.00 H new ATOM 0 HA TYR A 4 -3.243 -0.201 -0.144 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -3.273 -1.364 -2.419 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -4.831 -0.608 -2.692 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -1.735 0.732 -1.057 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -4.493 1.089 -4.285 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -0.618 2.795 -1.779 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.380 3.156 -5.004 1.00 1.00 H new ATOM 0 HH TYR A 4 -1.765 4.606 -4.635 1.00 1.00 H new ATOM 60 N GLU A 5 -6.451 0.177 -0.875 1.00 1.00 N ATOM 61 CA GLU A 5 -7.621 1.022 -0.648 1.00 1.00 C ATOM 62 C GLU A 5 -7.705 1.444 0.816 1.00 1.00 C ATOM 63 O GLU A 5 -7.952 2.611 1.124 1.00 1.00 O ATOM 64 CB GLU A 5 -8.900 0.293 -1.066 1.00 1.00 C ATOM 65 CG GLU A 5 -9.653 0.984 -2.190 1.00 1.00 C ATOM 66 CD GLU A 5 -10.225 0.006 -3.198 1.00 1.00 C ATOM 67 OE1 GLU A 5 -11.250 -0.636 -2.886 1.00 1.00 O ATOM 68 OE2 GLU A 5 -9.646 -0.120 -4.296 1.00 1.00 O ATOM 0 H GLU A 5 -6.628 -0.638 -1.463 1.00 1.00 H new ATOM 0 HA GLU A 5 -7.517 1.918 -1.260 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -8.646 -0.720 -1.379 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -9.557 0.204 -0.201 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -10.462 1.579 -1.767 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -8.982 1.675 -2.700 1.00 1.00 H new ATOM 75 N VAL A 6 -7.467 0.493 1.714 1.00 1.00 N ATOM 76 CA VAL A 6 -7.490 0.783 3.139 1.00 1.00 C ATOM 77 C VAL A 6 -6.455 1.849 3.453 1.00 1.00 C ATOM 78 O VAL A 6 -6.736 2.824 4.151 1.00 1.00 O ATOM 79 CB VAL A 6 -7.210 -0.475 3.987 1.00 1.00 C ATOM 80 CG1 VAL A 6 -7.289 -0.149 5.473 1.00 1.00 C ATOM 81 CG2 VAL A 6 -8.179 -1.592 3.626 1.00 1.00 C ATOM 0 H VAL A 6 -7.258 -0.478 1.480 1.00 1.00 H new ATOM 0 HA VAL A 6 -8.489 1.139 3.393 1.00 1.00 H new ATOM 0 HB VAL A 6 -6.199 -0.819 3.768 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -7.089 -1.049 6.054 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -6.549 0.613 5.718 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -8.286 0.222 5.712 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -7.965 -2.470 4.235 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -9.201 -1.262 3.812 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -8.066 -1.845 2.572 1.00 1.00 H new ATOM 91 N CYS A 7 -5.263 1.669 2.901 1.00 1.00 N ATOM 92 CA CYS A 7 -4.186 2.632 3.090 1.00 1.00 C ATOM 93 C CYS A 7 -4.581 3.968 2.481 1.00 1.00 C ATOM 94 O CYS A 7 -4.638 4.984 3.170 1.00 1.00 O ATOM 95 CB CYS A 7 -2.899 2.132 2.435 1.00 1.00 C ATOM 96 SG CYS A 7 -1.373 2.773 3.197 1.00 1.00 S ATOM 0 H CYS A 7 -5.017 0.867 2.320 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.011 2.754 4.159 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.883 1.043 2.477 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -2.910 2.410 1.381 1.00 1.00 H new ATOM 101 N LEU A 8 -4.871 3.954 1.184 1.00 1.00 N ATOM 102 CA LEU A 8 -5.283 5.156 0.472 1.00 1.00 C ATOM 103 C LEU A 8 -6.323 5.920 1.284 1.00 1.00 C ATOM 104 O LEU A 8 -6.371 7.149 1.256 1.00 1.00 O ATOM 105 CB LEU A 8 -5.853 4.785 -0.899 1.00 1.00 C ATOM 106 CG LEU A 8 -4.865 4.891 -2.060 1.00 1.00 C ATOM 107 CD1 LEU A 8 -5.536 4.505 -3.370 1.00 1.00 C ATOM 108 CD2 LEU A 8 -4.295 6.299 -2.147 1.00 1.00 C ATOM 0 H LEU A 8 -4.827 3.117 0.602 1.00 1.00 H new ATOM 0 HA LEU A 8 -4.412 5.796 0.330 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -6.230 3.763 -0.855 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -6.706 5.430 -1.108 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.044 4.197 -1.878 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -4.817 4.587 -4.185 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -5.896 3.478 -3.306 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.376 5.173 -3.559 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -3.593 6.357 -2.979 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.105 7.010 -2.306 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -3.777 6.540 -1.219 1.00 1.00 H new ATOM 120 N GLN A 9 -7.145 5.175 2.018 1.00 1.00 N ATOM 121 CA GLN A 9 -8.174 5.771 2.850 1.00 1.00 C ATOM 122 C GLN A 9 -7.571 6.331 4.135 1.00 1.00 C ATOM 123 O GLN A 9 -7.447 7.545 4.297 1.00 1.00 O ATOM 124 CB GLN A 9 -9.252 4.739 3.187 1.00 1.00 C ATOM 125 CG GLN A 9 -10.302 4.579 2.100 1.00 1.00 C ATOM 126 CD GLN A 9 -11.171 3.353 2.304 1.00 1.00 C ATOM 127 OE1 GLN A 9 -11.878 3.240 3.306 1.00 1.00 O ATOM 128 NE2 GLN A 9 -11.122 2.428 1.354 1.00 1.00 N ATOM 0 H GLN A 9 -7.115 4.156 2.050 1.00 1.00 H new ATOM 0 HA GLN A 9 -8.629 6.590 2.293 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -8.777 3.775 3.366 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.744 5.029 4.115 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.933 5.467 2.076 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.809 4.513 1.130 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -10.522 2.564 0.541 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -11.685 1.581 1.437 1.00 1.00 H new ATOM 137 N GLN A 10 -7.195 5.434 5.041 1.00 1.00 N ATOM 138 CA GLN A 10 -6.597 5.828 6.318 1.00 1.00 C ATOM 139 C GLN A 10 -5.171 6.353 6.160 1.00 1.00 C ATOM 140 O GLN A 10 -4.429 6.445 7.138 1.00 1.00 O ATOM 141 CB GLN A 10 -6.614 4.651 7.296 1.00 1.00 C ATOM 142 CG GLN A 10 -8.013 4.179 7.656 1.00 1.00 C ATOM 143 CD GLN A 10 -8.040 3.347 8.923 1.00 1.00 C ATOM 144 OE1 GLN A 10 -7.678 3.824 9.999 1.00 1.00 O ATOM 145 NE2 GLN A 10 -8.469 2.097 8.802 1.00 1.00 N ATOM 0 H GLN A 10 -7.293 4.426 4.917 1.00 1.00 H new ATOM 0 HA GLN A 10 -7.201 6.644 6.714 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.060 3.819 6.860 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -6.091 4.940 8.208 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -8.664 5.045 7.780 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -8.418 3.592 6.832 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -8.759 1.743 7.890 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -8.508 1.490 9.621 1.00 1.00 H new ATOM 154 N HIS A 11 -4.784 6.677 4.935 1.00 1.00 N ATOM 155 CA HIS A 11 -3.442 7.166 4.668 1.00 1.00 C ATOM 156 C HIS A 11 -3.334 7.729 3.253 1.00 1.00 C ATOM 157 O HIS A 11 -4.332 7.853 2.543 1.00 1.00 O ATOM 158 CB HIS A 11 -2.445 6.025 4.843 1.00 1.00 C ATOM 159 CG HIS A 11 -1.880 5.922 6.222 1.00 1.00 C ATOM 160 ND1 HIS A 11 -0.984 6.832 6.744 1.00 1.00 N ATOM 161 CD2 HIS A 11 -2.089 5.004 7.193 1.00 1.00 C ATOM 162 CE1 HIS A 11 -0.667 6.476 7.976 1.00 1.00 C ATOM 163 NE2 HIS A 11 -1.325 5.371 8.272 1.00 1.00 N ATOM 0 H HIS A 11 -5.381 6.610 4.111 1.00 1.00 H new ATOM 0 HA HIS A 11 -3.219 7.968 5.372 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -2.935 5.085 4.591 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -1.627 6.158 4.135 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -2.737 4.142 7.131 1.00 1.00 H new ATOM 0 HE1 HIS A 11 0.015 7.000 8.630 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -1.274 4.871 9.159 1.00 1.00 H new ATOM 172 N GLY A 12 -2.109 8.055 2.852 1.00 1.00 N ATOM 173 CA GLY A 12 -1.870 8.586 1.524 1.00 1.00 C ATOM 174 C GLY A 12 -0.606 8.019 0.911 1.00 1.00 C ATOM 175 O GLY A 12 0.163 8.735 0.272 1.00 1.00 O ATOM 0 H GLY A 12 -1.273 7.960 3.428 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -2.720 8.356 0.882 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -1.794 9.672 1.575 1.00 1.00 H new ATOM 179 N ASN A 13 -0.390 6.722 1.122 1.00 1.00 N ATOM 180 CA ASN A 13 0.792 6.041 0.604 1.00 1.00 C ATOM 181 C ASN A 13 0.545 5.464 -0.784 1.00 1.00 C ATOM 182 O ASN A 13 -0.578 5.479 -1.287 1.00 1.00 O ATOM 183 CB ASN A 13 1.199 4.915 1.549 1.00 1.00 C ATOM 184 CG ASN A 13 1.945 5.421 2.769 1.00 1.00 C ATOM 185 OD1 ASN A 13 2.072 6.627 2.977 1.00 1.00 O ATOM 186 ND2 ASN A 13 2.442 4.498 3.583 1.00 1.00 N ATOM 0 H ASN A 13 -1.022 6.121 1.651 1.00 1.00 H new ATOM 0 HA ASN A 13 1.592 6.778 0.532 1.00 1.00 H new ATOM 0 HB2 ASN A 13 0.308 4.375 1.870 1.00 1.00 H new ATOM 0 HB3 ASN A 13 1.827 4.204 1.012 1.00 1.00 H new ATOM 0 HD21 ASN A 13 2.953 4.778 4.420 1.00 1.00 H new ATOM 0 HD22 ASN A 13 2.313 3.509 3.371 1.00 1.00 H new ATOM 193 N VAL A 14 1.609 4.946 -1.389 1.00 1.00 N ATOM 194 CA VAL A 14 1.522 4.351 -2.711 1.00 1.00 C ATOM 195 C VAL A 14 2.460 3.152 -2.832 1.00 1.00 C ATOM 196 O VAL A 14 2.068 2.024 -2.546 1.00 1.00 O ATOM 197 CB VAL A 14 1.828 5.383 -3.811 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.833 4.732 -5.187 1.00 1.00 C ATOM 199 CG2 VAL A 14 0.829 6.528 -3.761 1.00 1.00 C ATOM 0 H VAL A 14 2.543 4.928 -0.980 1.00 1.00 H new ATOM 0 HA VAL A 14 0.498 4.005 -2.847 1.00 1.00 H new ATOM 0 HB VAL A 14 2.824 5.786 -3.628 1.00 1.00 H new ATOM 0 HG11 VAL A 14 2.052 5.484 -5.945 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.595 3.953 -5.218 1.00 1.00 H new ATOM 0 HG13 VAL A 14 0.856 4.292 -5.385 1.00 1.00 H new ATOM 0 HG21 VAL A 14 1.061 7.248 -4.546 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.178 6.139 -3.912 1.00 1.00 H new ATOM 0 HG23 VAL A 14 0.887 7.019 -2.790 1.00 1.00 H new ATOM 209 N LYS A 15 3.699 3.396 -3.251 1.00 1.00 N ATOM 210 CA LYS A 15 4.672 2.323 -3.397 1.00 1.00 C ATOM 211 C LYS A 15 4.986 1.692 -2.046 1.00 1.00 C ATOM 212 O LYS A 15 5.103 0.471 -1.933 1.00 1.00 O ATOM 213 CB LYS A 15 5.956 2.853 -4.040 1.00 1.00 C ATOM 214 CG LYS A 15 5.792 3.234 -5.502 1.00 1.00 C ATOM 215 CD LYS A 15 5.773 4.743 -5.689 1.00 1.00 C ATOM 216 CE LYS A 15 6.535 5.160 -6.937 1.00 1.00 C ATOM 217 NZ LYS A 15 5.677 5.112 -8.152 1.00 1.00 N ATOM 0 H LYS A 15 4.049 4.323 -3.494 1.00 1.00 H new ATOM 0 HA LYS A 15 4.242 1.559 -4.044 1.00 1.00 H new ATOM 0 HB2 LYS A 15 6.299 3.725 -3.482 1.00 1.00 H new ATOM 0 HB3 LYS A 15 6.734 2.095 -3.956 1.00 1.00 H new ATOM 0 HG2 LYS A 15 6.608 2.805 -6.084 1.00 1.00 H new ATOM 0 HG3 LYS A 15 4.866 2.807 -5.888 1.00 1.00 H new ATOM 0 HD2 LYS A 15 4.742 5.089 -5.759 1.00 1.00 H new ATOM 0 HD3 LYS A 15 6.212 5.224 -4.815 1.00 1.00 H new ATOM 0 HE2 LYS A 15 6.922 6.170 -6.805 1.00 1.00 H new ATOM 0 HE3 LYS A 15 7.395 4.504 -7.074 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 6.233 5.403 -8.981 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 5.328 4.142 -8.292 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 4.870 5.757 -8.033 1.00 1.00 H new ATOM 231 N GLU A 16 5.125 2.529 -1.025 1.00 1.00 N ATOM 232 CA GLU A 16 5.429 2.050 0.320 1.00 1.00 C ATOM 233 C GLU A 16 4.364 1.070 0.810 1.00 1.00 C ATOM 234 O GLU A 16 4.678 -0.059 1.190 1.00 1.00 O ATOM 235 CB GLU A 16 5.563 3.218 1.303 1.00 1.00 C ATOM 236 CG GLU A 16 4.620 4.380 1.024 1.00 1.00 C ATOM 237 CD GLU A 16 5.334 5.584 0.443 1.00 1.00 C ATOM 238 OE1 GLU A 16 6.524 5.781 0.764 1.00 1.00 O ATOM 239 OE2 GLU A 16 4.702 6.332 -0.334 1.00 1.00 O ATOM 0 H GLU A 16 5.032 3.542 -1.101 1.00 1.00 H new ATOM 0 HA GLU A 16 6.384 1.526 0.272 1.00 1.00 H new ATOM 0 HB2 GLU A 16 5.380 2.851 2.313 1.00 1.00 H new ATOM 0 HB3 GLU A 16 6.590 3.584 1.278 1.00 1.00 H new ATOM 0 HG2 GLU A 16 3.843 4.054 0.332 1.00 1.00 H new ATOM 0 HG3 GLU A 16 4.122 4.669 1.950 1.00 1.00 H new ATOM 246 N CYS A 17 3.105 1.502 0.804 1.00 1.00 N ATOM 247 CA CYS A 17 2.012 0.650 1.252 1.00 1.00 C ATOM 248 C CYS A 17 1.765 -0.489 0.272 1.00 1.00 C ATOM 249 O CYS A 17 1.505 -1.619 0.677 1.00 1.00 O ATOM 250 CB CYS A 17 0.734 1.465 1.433 1.00 1.00 C ATOM 251 SG CYS A 17 -0.069 1.224 3.053 1.00 1.00 S ATOM 0 H CYS A 17 2.820 2.431 0.495 1.00 1.00 H new ATOM 0 HA CYS A 17 2.299 0.222 2.213 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.967 2.522 1.307 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.029 1.198 0.645 1.00 1.00 H new ATOM 256 N GLU A 18 1.843 -0.185 -1.021 1.00 1.00 N ATOM 257 CA GLU A 18 1.624 -1.187 -2.049 1.00 1.00 C ATOM 258 C GLU A 18 2.587 -2.356 -1.885 1.00 1.00 C ATOM 259 O GLU A 18 2.175 -3.513 -1.817 1.00 1.00 O ATOM 260 CB GLU A 18 1.804 -0.557 -3.426 1.00 1.00 C ATOM 261 CG GLU A 18 0.581 0.198 -3.916 1.00 1.00 C ATOM 262 CD GLU A 18 -0.143 -0.520 -5.037 1.00 1.00 C ATOM 263 OE1 GLU A 18 -0.816 -1.533 -4.756 1.00 1.00 O ATOM 264 OE2 GLU A 18 -0.035 -0.069 -6.198 1.00 1.00 O ATOM 0 H GLU A 18 2.056 0.747 -1.377 1.00 1.00 H new ATOM 0 HA GLU A 18 0.607 -1.566 -1.950 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.653 0.126 -3.395 1.00 1.00 H new ATOM 0 HB3 GLU A 18 2.049 -1.339 -4.144 1.00 1.00 H new ATOM 0 HG2 GLU A 18 -0.106 0.347 -3.083 1.00 1.00 H new ATOM 0 HG3 GLU A 18 0.884 1.187 -4.260 1.00 1.00 H new ATOM 271 N GLU A 19 3.875 -2.038 -1.823 1.00 1.00 N ATOM 272 CA GLU A 19 4.909 -3.058 -1.670 1.00 1.00 C ATOM 273 C GLU A 19 4.873 -3.678 -0.274 1.00 1.00 C ATOM 274 O GLU A 19 5.152 -4.866 -0.108 1.00 1.00 O ATOM 275 CB GLU A 19 6.292 -2.460 -1.944 1.00 1.00 C ATOM 276 CG GLU A 19 6.741 -1.450 -0.901 1.00 1.00 C ATOM 277 CD GLU A 19 7.728 -2.033 0.091 1.00 1.00 C ATOM 278 OE1 GLU A 19 7.425 -3.097 0.674 1.00 1.00 O ATOM 279 OE2 GLU A 19 8.804 -1.429 0.284 1.00 1.00 O ATOM 0 H GLU A 19 4.229 -1.083 -1.876 1.00 1.00 H new ATOM 0 HA GLU A 19 4.711 -3.846 -2.397 1.00 1.00 H new ATOM 0 HB2 GLU A 19 7.023 -3.267 -1.993 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.282 -1.979 -2.922 1.00 1.00 H new ATOM 0 HG2 GLU A 19 7.197 -0.595 -1.401 1.00 1.00 H new ATOM 0 HG3 GLU A 19 5.869 -1.077 -0.363 1.00 1.00 H new ATOM 286 N ALA A 20 4.536 -2.867 0.725 1.00 1.00 N ATOM 287 CA ALA A 20 4.474 -3.343 2.103 1.00 1.00 C ATOM 288 C ALA A 20 3.070 -3.815 2.478 1.00 1.00 C ATOM 289 O ALA A 20 2.790 -4.084 3.645 1.00 1.00 O ATOM 290 CB ALA A 20 4.930 -2.249 3.055 1.00 1.00 C ATOM 0 H ALA A 20 4.303 -1.881 0.607 1.00 1.00 H new ATOM 0 HA ALA A 20 5.144 -4.199 2.187 1.00 1.00 H new ATOM 0 HB1 ALA A 20 4.880 -2.615 4.081 1.00 1.00 H new ATOM 0 HB2 ALA A 20 5.956 -1.967 2.820 1.00 1.00 H new ATOM 0 HB3 ALA A 20 4.281 -1.380 2.948 1.00 1.00 H new ATOM 296 N CYS A 21 2.193 -3.917 1.486 1.00 1.00 N ATOM 297 CA CYS A 21 0.830 -4.361 1.720 1.00 1.00 C ATOM 298 C CYS A 21 0.785 -5.875 1.891 1.00 1.00 C ATOM 299 O CYS A 21 -0.055 -6.407 2.616 1.00 1.00 O ATOM 300 CB CYS A 21 -0.062 -3.931 0.555 1.00 1.00 C ATOM 301 SG CYS A 21 -1.460 -2.867 1.038 1.00 1.00 S ATOM 0 H CYS A 21 2.405 -3.697 0.513 1.00 1.00 H new ATOM 0 HA CYS A 21 0.462 -3.901 2.637 1.00 1.00 H new ATOM 0 HB2 CYS A 21 0.547 -3.401 -0.178 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -0.451 -4.822 0.062 1.00 1.00 H new ATOM 306 N LYS A 22 1.705 -6.560 1.218 1.00 1.00 N ATOM 307 CA LYS A 22 1.787 -8.010 1.287 1.00 1.00 C ATOM 308 C LYS A 22 3.004 -8.456 2.100 1.00 1.00 C ATOM 309 O LYS A 22 3.268 -9.650 2.225 1.00 1.00 O ATOM 310 CB LYS A 22 1.851 -8.612 -0.122 1.00 1.00 C ATOM 311 CG LYS A 22 2.303 -7.635 -1.199 1.00 1.00 C ATOM 312 CD LYS A 22 2.592 -8.346 -2.511 1.00 1.00 C ATOM 313 CE LYS A 22 3.095 -7.379 -3.569 1.00 1.00 C ATOM 314 NZ LYS A 22 3.203 -8.024 -4.907 1.00 1.00 N ATOM 0 H LYS A 22 2.406 -6.128 0.616 1.00 1.00 H new ATOM 0 HA LYS A 22 0.888 -8.371 1.788 1.00 1.00 H new ATOM 0 HB2 LYS A 22 2.532 -9.463 -0.111 1.00 1.00 H new ATOM 0 HB3 LYS A 22 0.866 -8.996 -0.386 1.00 1.00 H new ATOM 0 HG2 LYS A 22 1.531 -6.881 -1.355 1.00 1.00 H new ATOM 0 HG3 LYS A 22 3.198 -7.111 -0.864 1.00 1.00 H new ATOM 0 HD2 LYS A 22 3.335 -9.126 -2.347 1.00 1.00 H new ATOM 0 HD3 LYS A 22 1.687 -8.838 -2.867 1.00 1.00 H new ATOM 0 HE2 LYS A 22 2.419 -6.526 -3.631 1.00 1.00 H new ATOM 0 HE3 LYS A 22 4.070 -6.993 -3.273 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 3.550 -7.330 -5.600 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 3.867 -8.823 -4.855 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 2.268 -8.370 -5.202 1.00 1.00 H new ATOM 328 N HIS A 23 3.742 -7.490 2.653 1.00 1.00 N ATOM 329 CA HIS A 23 4.928 -7.793 3.452 1.00 1.00 C ATOM 330 C HIS A 23 4.639 -8.898 4.469 1.00 1.00 C ATOM 331 O HIS A 23 3.993 -8.657 5.489 1.00 1.00 O ATOM 332 CB HIS A 23 5.411 -6.534 4.174 1.00 1.00 C ATOM 333 CG HIS A 23 6.900 -6.367 4.156 1.00 1.00 C ATOM 334 ND1 HIS A 23 7.618 -5.907 5.240 1.00 1.00 N ATOM 335 CD2 HIS A 23 7.806 -6.604 3.178 1.00 1.00 C ATOM 336 CE1 HIS A 23 8.901 -5.865 4.928 1.00 1.00 C ATOM 337 NE2 HIS A 23 9.042 -6.283 3.684 1.00 1.00 N ATOM 0 H HIS A 23 3.538 -6.495 2.561 1.00 1.00 H new ATOM 0 HA HIS A 23 5.709 -8.144 2.778 1.00 1.00 H new ATOM 0 HB2 HIS A 23 4.950 -5.661 3.712 1.00 1.00 H new ATOM 0 HB3 HIS A 23 5.070 -6.565 5.209 1.00 1.00 H new ATOM 0 HD2 HIS A 23 7.596 -6.976 2.186 1.00 1.00 H new ATOM 0 HE1 HIS A 23 9.699 -5.543 5.580 1.00 1.00 H new ATOM 0 HE2 HIS A 23 9.926 -6.356 3.180 1.00 1.00 H new ATOM 346 N PRO A 24 5.115 -10.130 4.205 1.00 1.00 N ATOM 347 CA PRO A 24 4.900 -11.269 5.103 1.00 1.00 C ATOM 348 C PRO A 24 5.483 -11.026 6.487 1.00 1.00 C ATOM 349 O PRO A 24 6.600 -11.447 6.790 1.00 1.00 O ATOM 350 CB PRO A 24 5.623 -12.424 4.417 1.00 1.00 C ATOM 351 CG PRO A 24 5.763 -12.006 2.994 1.00 1.00 C ATOM 352 CD PRO A 24 5.891 -10.510 3.017 1.00 1.00 C ATOM 0 HA PRO A 24 3.839 -11.459 5.264 1.00 1.00 H new ATOM 0 HB2 PRO A 24 6.597 -12.605 4.872 1.00 1.00 H new ATOM 0 HB3 PRO A 24 5.055 -13.350 4.501 1.00 1.00 H new ATOM 0 HG2 PRO A 24 6.638 -12.466 2.536 1.00 1.00 H new ATOM 0 HG3 PRO A 24 4.897 -12.315 2.409 1.00 1.00 H new ATOM 0 HD2 PRO A 24 6.931 -10.195 3.097 1.00 1.00 H new ATOM 0 HD3 PRO A 24 5.490 -10.057 2.111 1.00 1.00 H new ATOM 360 N VAL A 25 4.713 -10.347 7.317 1.00 1.00 N ATOM 361 CA VAL A 25 5.123 -10.036 8.668 1.00 1.00 C ATOM 362 C VAL A 25 3.931 -10.050 9.619 1.00 1.00 C ATOM 363 O VAL A 25 2.873 -9.499 9.313 1.00 1.00 O ATOM 364 CB VAL A 25 5.815 -8.663 8.735 1.00 1.00 C ATOM 365 CG1 VAL A 25 6.241 -8.338 10.160 1.00 1.00 C ATOM 366 CG2 VAL A 25 7.009 -8.622 7.793 1.00 1.00 C ATOM 0 H VAL A 25 3.787 -9.997 7.071 1.00 1.00 H new ATOM 0 HA VAL A 25 5.832 -10.805 8.976 1.00 1.00 H new ATOM 0 HB VAL A 25 5.099 -7.905 8.417 1.00 1.00 H new ATOM 0 HG11 VAL A 25 6.728 -7.363 10.181 1.00 1.00 H new ATOM 0 HG12 VAL A 25 5.364 -8.320 10.807 1.00 1.00 H new ATOM 0 HG13 VAL A 25 6.937 -9.098 10.514 1.00 1.00 H new ATOM 0 HG21 VAL A 25 7.486 -7.644 7.853 1.00 1.00 H new ATOM 0 HG22 VAL A 25 7.724 -9.393 8.079 1.00 1.00 H new ATOM 0 HG23 VAL A 25 6.673 -8.799 6.771 1.00 1.00 H new ATOM 376 N GLU A 26 4.107 -10.685 10.773 1.00 1.00 N ATOM 377 CA GLU A 26 3.044 -10.771 11.769 1.00 1.00 C ATOM 378 C GLU A 26 3.524 -10.260 13.122 1.00 1.00 C ATOM 379 O GLU A 26 4.750 -10.289 13.364 1.00 1.00 O ATOM 380 CB GLU A 26 2.554 -12.215 11.899 1.00 1.00 C ATOM 381 CG GLU A 26 3.675 -13.222 12.095 1.00 1.00 C ATOM 382 CD GLU A 26 4.059 -13.924 10.807 1.00 1.00 C ATOM 383 OE1 GLU A 26 3.220 -14.678 10.269 1.00 1.00 O ATOM 384 OE2 GLU A 26 5.199 -13.721 10.336 1.00 1.00 O ATOM 385 OXT GLU A 26 2.672 -9.835 13.930 1.00 1.00 O ATOM 0 H GLU A 26 4.975 -11.148 11.042 1.00 1.00 H new ATOM 0 HA GLU A 26 2.217 -10.143 11.437 1.00 1.00 H new ATOM 0 HB2 GLU A 26 1.865 -12.282 12.741 1.00 1.00 H new ATOM 0 HB3 GLU A 26 1.990 -12.481 11.005 1.00 1.00 H new ATOM 0 HG2 GLU A 26 4.549 -12.713 12.502 1.00 1.00 H new ATOM 0 HG3 GLU A 26 3.367 -13.964 12.831 1.00 1.00 H new TER 392 GLU A 26