USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= -4.2! USER MOD Single : A 9 GLN : amide:sc= -0.471 K(o=-0.47,f=-1.9!) USER MOD Single : A 10 GLN : amide:sc= -0.295 K(o=-0.29,f=-1) USER MOD Single : A 11 HIS :FLIP no HD1:sc= -1.54 F(o=-2.2,f=-1.5) USER MOD Single : A 13 ASN : amide:sc= -0.0124 K(o=-0.012,f=-1.4) 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 :FLIP no HD1:sc= -4.48! C(o=-8.4!,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -7.604 -3.788 -5.131 1.00 1.00 N ATOM 2 CA ASP A 1 -7.464 -4.523 -3.847 1.00 1.00 C ATOM 3 C ASP A 1 -7.880 -3.651 -2.664 1.00 1.00 C ATOM 4 O ASP A 1 -7.700 -2.433 -2.686 1.00 1.00 O ATOM 5 CB ASP A 1 -6.006 -4.964 -3.695 1.00 1.00 C ATOM 6 CG ASP A 1 -5.857 -6.472 -3.683 1.00 1.00 C ATOM 7 OD1 ASP A 1 -5.812 -7.073 -4.777 1.00 1.00 O ATOM 8 OD2 ASP A 1 -5.784 -7.053 -2.580 1.00 1.00 O ATOM 0 H1 ASP A 1 -7.315 -4.404 -5.917 1.00 1.00 H new ATOM 0 H2 ASP A 1 -8.596 -3.503 -5.261 1.00 1.00 H new ATOM 0 H3 ASP A 1 -7.000 -2.942 -5.114 1.00 1.00 H new ATOM 0 HA ASP A 1 -8.120 -5.393 -3.858 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -5.417 -4.550 -4.513 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -5.600 -4.554 -2.770 1.00 1.00 H new ATOM 15 N PRO A 2 -8.444 -4.266 -1.607 1.00 1.00 N ATOM 16 CA PRO A 2 -8.884 -3.536 -0.414 1.00 1.00 C ATOM 17 C PRO A 2 -7.714 -3.006 0.404 1.00 1.00 C ATOM 18 O PRO A 2 -7.798 -1.935 0.996 1.00 1.00 O ATOM 19 CB PRO A 2 -9.664 -4.587 0.378 1.00 1.00 C ATOM 20 CG PRO A 2 -9.089 -5.892 -0.053 1.00 1.00 C ATOM 21 CD PRO A 2 -8.695 -5.715 -1.494 1.00 1.00 C ATOM 0 HA PRO A 2 -9.472 -2.654 -0.668 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -9.549 -4.439 1.452 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -10.731 -4.534 0.162 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -8.226 -6.159 0.557 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -9.818 -6.695 0.057 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -7.807 -6.297 -1.742 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -9.487 -6.039 -2.169 1.00 1.00 H new ATOM 29 N CYS A 3 -6.620 -3.758 0.427 1.00 1.00 N ATOM 30 CA CYS A 3 -5.425 -3.358 1.166 1.00 1.00 C ATOM 31 C CYS A 3 -5.041 -1.924 0.824 1.00 1.00 C ATOM 32 O CYS A 3 -5.145 -1.008 1.654 1.00 1.00 O ATOM 33 CB CYS A 3 -4.271 -4.301 0.821 1.00 1.00 C ATOM 34 SG CYS A 3 -2.695 -3.917 1.650 1.00 1.00 S ATOM 0 H CYS A 3 -6.534 -4.651 -0.059 1.00 1.00 H new ATOM 0 HA CYS A 3 -5.636 -3.415 2.234 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.563 -5.319 1.080 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -4.113 -4.279 -0.257 1.00 1.00 H new ATOM 39 N TYR A 4 -4.612 -1.730 -0.415 1.00 1.00 N ATOM 40 CA TYR A 4 -4.231 -0.414 -0.882 1.00 1.00 C ATOM 41 C TYR A 4 -5.342 0.578 -0.601 1.00 1.00 C ATOM 42 O TYR A 4 -5.128 1.592 0.050 1.00 1.00 O ATOM 43 CB TYR A 4 -3.939 -0.445 -2.372 1.00 1.00 C ATOM 44 CG TYR A 4 -3.158 0.758 -2.839 1.00 1.00 C ATOM 45 CD1 TYR A 4 -2.045 1.199 -2.133 1.00 1.00 C ATOM 46 CD2 TYR A 4 -3.537 1.461 -3.974 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.331 2.308 -2.545 1.00 1.00 C ATOM 48 CE2 TYR A 4 -2.828 2.569 -4.393 1.00 1.00 C ATOM 49 CZ TYR A 4 -1.727 2.988 -3.675 1.00 1.00 C ATOM 50 OH TYR A 4 -1.027 4.093 -4.096 1.00 1.00 O ATOM 0 H TYR A 4 -4.521 -2.470 -1.111 1.00 1.00 H new ATOM 0 HA TYR A 4 -3.330 -0.106 -0.352 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -3.380 -1.350 -2.609 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -4.879 -0.498 -2.921 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -1.733 0.666 -1.247 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -4.399 1.137 -4.538 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -0.469 2.639 -1.985 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.134 3.105 -5.279 1.00 1.00 H new ATOM 0 HH TYR A 4 -1.440 4.452 -4.909 1.00 1.00 H new ATOM 60 N GLU A 5 -6.534 0.267 -1.094 1.00 1.00 N ATOM 61 CA GLU A 5 -7.697 1.129 -0.892 1.00 1.00 C ATOM 62 C GLU A 5 -7.787 1.585 0.565 1.00 1.00 C ATOM 63 O GLU A 5 -8.053 2.756 0.847 1.00 1.00 O ATOM 64 CB GLU A 5 -8.980 0.398 -1.324 1.00 1.00 C ATOM 65 CG GLU A 5 -9.950 0.090 -0.190 1.00 1.00 C ATOM 66 CD GLU A 5 -11.204 -0.613 -0.672 1.00 1.00 C ATOM 67 OE1 GLU A 5 -11.106 -1.415 -1.624 1.00 1.00 O ATOM 68 OE2 GLU A 5 -12.284 -0.359 -0.098 1.00 1.00 O ATOM 0 H GLU A 5 -6.723 -0.575 -1.637 1.00 1.00 H new ATOM 0 HA GLU A 5 -7.584 2.019 -1.511 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -9.494 1.005 -2.069 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -8.703 -0.537 -1.811 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -9.450 -0.533 0.552 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -10.227 1.019 0.309 1.00 1.00 H new ATOM 75 N VAL A 6 -7.543 0.656 1.484 1.00 1.00 N ATOM 76 CA VAL A 6 -7.579 0.970 2.906 1.00 1.00 C ATOM 77 C VAL A 6 -6.536 2.024 3.227 1.00 1.00 C ATOM 78 O VAL A 6 -6.815 2.998 3.925 1.00 1.00 O ATOM 79 CB VAL A 6 -7.341 -0.283 3.778 1.00 1.00 C ATOM 80 CG1 VAL A 6 -7.257 0.089 5.252 1.00 1.00 C ATOM 81 CG2 VAL A 6 -8.437 -1.311 3.546 1.00 1.00 C ATOM 0 H VAL A 6 -7.319 -0.316 1.270 1.00 1.00 H new ATOM 0 HA VAL A 6 -8.574 1.351 3.136 1.00 1.00 H new ATOM 0 HB VAL A 6 -6.388 -0.724 3.486 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -7.089 -0.810 5.845 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -6.432 0.784 5.405 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -8.190 0.559 5.562 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -8.252 -2.186 4.169 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -9.403 -0.878 3.806 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -8.442 -1.607 2.497 1.00 1.00 H new ATOM 91 N CYS A 7 -5.338 1.838 2.694 1.00 1.00 N ATOM 92 CA CYS A 7 -4.266 2.804 2.912 1.00 1.00 C ATOM 93 C CYS A 7 -4.636 4.134 2.277 1.00 1.00 C ATOM 94 O CYS A 7 -4.565 5.184 2.907 1.00 1.00 O ATOM 95 CB CYS A 7 -2.960 2.306 2.306 1.00 1.00 C ATOM 96 SG CYS A 7 -1.468 2.912 3.160 1.00 1.00 S ATOM 0 H CYS A 7 -5.083 1.039 2.114 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.132 2.930 3.986 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.957 1.216 2.320 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -2.917 2.611 1.260 1.00 1.00 H new ATOM 101 N LEU A 8 -5.037 4.067 1.017 1.00 1.00 N ATOM 102 CA LEU A 8 -5.434 5.247 0.263 1.00 1.00 C ATOM 103 C LEU A 8 -6.383 6.118 1.076 1.00 1.00 C ATOM 104 O LEU A 8 -6.247 7.341 1.105 1.00 1.00 O ATOM 105 CB LEU A 8 -6.098 4.830 -1.053 1.00 1.00 C ATOM 106 CG LEU A 8 -5.157 4.751 -2.255 1.00 1.00 C ATOM 107 CD1 LEU A 8 -5.910 4.290 -3.493 1.00 1.00 C ATOM 108 CD2 LEU A 8 -4.495 6.098 -2.501 1.00 1.00 C ATOM 0 H LEU A 8 -5.097 3.196 0.489 1.00 1.00 H new ATOM 0 HA LEU A 8 -4.540 5.830 0.043 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -6.567 3.856 -0.913 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -6.895 5.538 -1.281 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.378 4.020 -2.037 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.224 4.240 -4.338 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.337 3.303 -3.313 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.710 4.996 -3.716 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -3.828 6.024 -3.360 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.260 6.849 -2.699 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -3.921 6.388 -1.621 1.00 1.00 H new ATOM 120 N GLN A 9 -7.347 5.484 1.743 1.00 1.00 N ATOM 121 CA GLN A 9 -8.303 6.221 2.551 1.00 1.00 C ATOM 122 C GLN A 9 -7.733 6.528 3.935 1.00 1.00 C ATOM 123 O GLN A 9 -7.603 7.690 4.317 1.00 1.00 O ATOM 124 CB GLN A 9 -9.632 5.462 2.668 1.00 1.00 C ATOM 125 CG GLN A 9 -9.505 4.055 3.233 1.00 1.00 C ATOM 126 CD GLN A 9 -10.697 3.181 2.894 1.00 1.00 C ATOM 127 OE1 GLN A 9 -11.412 3.435 1.924 1.00 1.00 O ATOM 128 NE2 GLN A 9 -10.917 2.146 3.695 1.00 1.00 N ATOM 0 H GLN A 9 -7.482 4.473 1.737 1.00 1.00 H new ATOM 0 HA GLN A 9 -8.498 7.168 2.048 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -10.309 6.035 3.302 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -10.091 5.404 1.681 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -8.598 3.592 2.845 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.396 4.111 4.316 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -10.298 1.974 4.487 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -11.705 1.523 3.518 1.00 1.00 H new ATOM 137 N GLN A 10 -7.392 5.482 4.679 1.00 1.00 N ATOM 138 CA GLN A 10 -6.827 5.636 6.020 1.00 1.00 C ATOM 139 C GLN A 10 -5.391 6.155 5.992 1.00 1.00 C ATOM 140 O GLN A 10 -4.688 6.100 7.000 1.00 1.00 O ATOM 141 CB GLN A 10 -6.890 4.309 6.778 1.00 1.00 C ATOM 142 CG GLN A 10 -8.257 3.649 6.738 1.00 1.00 C ATOM 143 CD GLN A 10 -8.540 2.818 7.974 1.00 1.00 C ATOM 144 OE1 GLN A 10 -8.161 3.190 9.085 1.00 1.00 O ATOM 145 NE2 GLN A 10 -9.208 1.687 7.786 1.00 1.00 N ATOM 0 H GLN A 10 -7.496 4.513 4.377 1.00 1.00 H new ATOM 0 HA GLN A 10 -7.431 6.381 6.537 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.153 3.625 6.357 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -6.609 4.480 7.817 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -9.024 4.417 6.638 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -8.324 3.014 5.855 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -9.502 1.419 6.847 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -9.427 1.086 8.580 1.00 1.00 H new ATOM 154 N HIS A 11 -4.951 6.634 4.839 1.00 1.00 N ATOM 155 CA HIS A 11 -3.594 7.129 4.689 1.00 1.00 C ATOM 156 C HIS A 11 -3.391 7.774 3.318 1.00 1.00 C ATOM 157 O HIS A 11 -4.346 7.985 2.571 1.00 1.00 O ATOM 158 CB HIS A 11 -2.616 5.972 4.860 1.00 1.00 C ATOM 159 CG HIS A 11 -2.060 5.849 6.242 1.00 1.00 C ATOM 160 ND1 HIS A 11 -2.240 4.894 7.180 1.00 1.00 N flip ATOM 161 CD2 HIS A 11 -1.208 6.778 6.801 1.00 1.00 C flip ATOM 162 CE1 HIS A 11 -1.502 5.256 8.280 1.00 1.00 C flip ATOM 163 NE2 HIS A 11 -0.887 6.397 8.024 1.00 1.00 N flip ATOM 0 H HIS A 11 -5.517 6.690 3.992 1.00 1.00 H new ATOM 0 HA HIS A 11 -3.415 7.887 5.451 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -3.119 5.042 4.597 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -1.792 6.098 4.157 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -0.858 7.677 6.315 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -1.435 4.699 9.203 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -0.269 6.898 8.662 1.00 1.00 H new ATOM 172 N GLY A 12 -2.135 8.069 2.996 1.00 1.00 N ATOM 173 CA GLY A 12 -1.810 8.668 1.716 1.00 1.00 C ATOM 174 C GLY A 12 -0.514 8.118 1.150 1.00 1.00 C ATOM 175 O GLY A 12 0.402 8.874 0.823 1.00 1.00 O ATOM 0 H GLY A 12 -1.333 7.902 3.604 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -2.621 8.484 1.012 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -1.727 9.749 1.831 1.00 1.00 H new ATOM 179 N ASN A 13 -0.434 6.795 1.048 1.00 1.00 N ATOM 180 CA ASN A 13 0.760 6.129 0.534 1.00 1.00 C ATOM 181 C ASN A 13 0.540 5.583 -0.869 1.00 1.00 C ATOM 182 O ASN A 13 -0.542 5.712 -1.440 1.00 1.00 O ATOM 183 CB ASN A 13 1.153 4.979 1.452 1.00 1.00 C ATOM 184 CG ASN A 13 1.863 5.448 2.707 1.00 1.00 C ATOM 185 OD1 ASN A 13 1.984 6.649 2.953 1.00 1.00 O ATOM 186 ND2 ASN A 13 2.339 4.502 3.509 1.00 1.00 N ATOM 0 H ASN A 13 -1.185 6.159 1.316 1.00 1.00 H new ATOM 0 HA ASN A 13 1.556 6.873 0.497 1.00 1.00 H new ATOM 0 HB2 ASN A 13 0.259 4.421 1.732 1.00 1.00 H new ATOM 0 HB3 ASN A 13 1.801 4.291 0.909 1.00 1.00 H new ATOM 0 HD21 ASN A 13 2.827 4.759 4.367 1.00 1.00 H new ATOM 0 HD22 ASN A 13 2.216 3.519 3.267 1.00 1.00 H new ATOM 193 N VAL A 14 1.583 4.958 -1.410 1.00 1.00 N ATOM 194 CA VAL A 14 1.519 4.373 -2.735 1.00 1.00 C ATOM 195 C VAL A 14 2.455 3.172 -2.848 1.00 1.00 C ATOM 196 O VAL A 14 2.048 2.037 -2.599 1.00 1.00 O ATOM 197 CB VAL A 14 1.856 5.418 -3.813 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.951 4.775 -5.191 1.00 1.00 C ATOM 199 CG2 VAL A 14 0.828 6.540 -3.810 1.00 1.00 C ATOM 0 H VAL A 14 2.484 4.847 -0.944 1.00 1.00 H new ATOM 0 HA VAL A 14 0.498 4.028 -2.897 1.00 1.00 H new ATOM 0 HB VAL A 14 2.831 5.844 -3.576 1.00 1.00 H new ATOM 0 HG11 VAL A 14 2.190 5.537 -5.932 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.733 4.016 -5.185 1.00 1.00 H new ATOM 0 HG13 VAL A 14 0.997 4.311 -5.442 1.00 1.00 H new ATOM 0 HG21 VAL A 14 1.083 7.269 -4.579 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.160 6.128 -4.014 1.00 1.00 H new ATOM 0 HG23 VAL A 14 0.824 7.027 -2.835 1.00 1.00 H new ATOM 209 N LYS A 15 3.706 3.420 -3.221 1.00 1.00 N ATOM 210 CA LYS A 15 4.675 2.345 -3.357 1.00 1.00 C ATOM 211 C LYS A 15 5.053 1.779 -1.996 1.00 1.00 C ATOM 212 O LYS A 15 5.380 0.599 -1.873 1.00 1.00 O ATOM 213 CB LYS A 15 5.925 2.839 -4.091 1.00 1.00 C ATOM 214 CG LYS A 15 5.649 3.329 -5.504 1.00 1.00 C ATOM 215 CD LYS A 15 5.834 4.835 -5.620 1.00 1.00 C ATOM 216 CE LYS A 15 5.981 5.264 -7.070 1.00 1.00 C ATOM 217 NZ LYS A 15 6.842 6.472 -7.207 1.00 1.00 N ATOM 0 H LYS A 15 4.068 4.350 -3.433 1.00 1.00 H new ATOM 0 HA LYS A 15 4.216 1.549 -3.944 1.00 1.00 H new ATOM 0 HB2 LYS A 15 6.377 3.648 -3.517 1.00 1.00 H new ATOM 0 HB3 LYS A 15 6.655 2.031 -4.132 1.00 1.00 H new ATOM 0 HG2 LYS A 15 6.318 2.825 -6.202 1.00 1.00 H new ATOM 0 HG3 LYS A 15 4.631 3.064 -5.790 1.00 1.00 H new ATOM 0 HD2 LYS A 15 4.980 5.344 -5.173 1.00 1.00 H new ATOM 0 HD3 LYS A 15 6.717 5.139 -5.057 1.00 1.00 H new ATOM 0 HE2 LYS A 15 6.409 4.446 -7.649 1.00 1.00 H new ATOM 0 HE3 LYS A 15 4.996 5.471 -7.489 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 6.917 6.733 -8.211 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 6.421 7.260 -6.675 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 7.790 6.267 -6.830 1.00 1.00 H new ATOM 231 N GLU A 16 5.003 2.625 -0.976 1.00 1.00 N ATOM 232 CA GLU A 16 5.335 2.203 0.376 1.00 1.00 C ATOM 233 C GLU A 16 4.296 1.221 0.903 1.00 1.00 C ATOM 234 O GLU A 16 4.637 0.129 1.357 1.00 1.00 O ATOM 235 CB GLU A 16 5.427 3.415 1.304 1.00 1.00 C ATOM 236 CG GLU A 16 6.633 4.299 1.033 1.00 1.00 C ATOM 237 CD GLU A 16 6.779 5.415 2.050 1.00 1.00 C ATOM 238 OE1 GLU A 16 7.296 5.148 3.154 1.00 1.00 O ATOM 239 OE2 GLU A 16 6.373 6.555 1.742 1.00 1.00 O ATOM 0 H GLU A 16 4.736 3.606 -1.060 1.00 1.00 H new ATOM 0 HA GLU A 16 6.304 1.704 0.349 1.00 1.00 H new ATOM 0 HB2 GLU A 16 4.520 4.011 1.201 1.00 1.00 H new ATOM 0 HB3 GLU A 16 5.465 3.069 2.337 1.00 1.00 H new ATOM 0 HG2 GLU A 16 7.535 3.688 1.038 1.00 1.00 H new ATOM 0 HG3 GLU A 16 6.546 4.730 0.036 1.00 1.00 H new ATOM 246 N CYS A 17 3.028 1.616 0.845 1.00 1.00 N ATOM 247 CA CYS A 17 1.946 0.768 1.326 1.00 1.00 C ATOM 248 C CYS A 17 1.721 -0.437 0.422 1.00 1.00 C ATOM 249 O CYS A 17 1.553 -1.553 0.909 1.00 1.00 O ATOM 250 CB CYS A 17 0.651 1.562 1.451 1.00 1.00 C ATOM 251 SG CYS A 17 -0.182 1.348 3.057 1.00 1.00 S ATOM 0 H CYS A 17 2.726 2.516 0.471 1.00 1.00 H new ATOM 0 HA CYS A 17 2.243 0.403 2.309 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.867 2.620 1.301 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.029 1.260 0.655 1.00 1.00 H new ATOM 256 N GLU A 18 1.702 -0.220 -0.893 1.00 1.00 N ATOM 257 CA GLU A 18 1.481 -1.312 -1.818 1.00 1.00 C ATOM 258 C GLU A 18 2.517 -2.416 -1.610 1.00 1.00 C ATOM 259 O GLU A 18 2.171 -3.592 -1.500 1.00 1.00 O ATOM 260 CB GLU A 18 1.497 -0.787 -3.245 1.00 1.00 C ATOM 261 CG GLU A 18 2.884 -0.546 -3.770 1.00 1.00 C ATOM 262 CD GLU A 18 2.896 -0.038 -5.199 1.00 1.00 C ATOM 263 OE1 GLU A 18 2.363 1.065 -5.441 1.00 1.00 O ATOM 264 OE2 GLU A 18 3.436 -0.743 -6.075 1.00 1.00 O ATOM 0 H GLU A 18 1.836 0.692 -1.330 1.00 1.00 H new ATOM 0 HA GLU A 18 0.502 -1.751 -1.628 1.00 1.00 H new ATOM 0 HB2 GLU A 18 0.989 -1.500 -3.894 1.00 1.00 H new ATOM 0 HB3 GLU A 18 0.932 0.144 -3.290 1.00 1.00 H new ATOM 0 HG2 GLU A 18 3.389 0.177 -3.129 1.00 1.00 H new ATOM 0 HG3 GLU A 18 3.454 -1.474 -3.715 1.00 1.00 H new ATOM 271 N GLU A 19 3.784 -2.025 -1.539 1.00 1.00 N ATOM 272 CA GLU A 19 4.868 -2.976 -1.326 1.00 1.00 C ATOM 273 C GLU A 19 4.844 -3.521 0.102 1.00 1.00 C ATOM 274 O GLU A 19 5.158 -4.688 0.340 1.00 1.00 O ATOM 275 CB GLU A 19 6.219 -2.317 -1.608 1.00 1.00 C ATOM 276 CG GLU A 19 6.520 -2.155 -3.089 1.00 1.00 C ATOM 277 CD GLU A 19 7.682 -3.012 -3.547 1.00 1.00 C ATOM 278 OE1 GLU A 19 8.840 -2.563 -3.416 1.00 1.00 O ATOM 279 OE2 GLU A 19 7.435 -4.135 -4.036 1.00 1.00 O ATOM 0 H GLU A 19 4.086 -1.055 -1.626 1.00 1.00 H new ATOM 0 HA GLU A 19 4.726 -3.807 -2.017 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.242 -1.337 -1.132 1.00 1.00 H new ATOM 0 HB3 GLU A 19 7.007 -2.913 -1.149 1.00 1.00 H new ATOM 0 HG2 GLU A 19 5.633 -2.415 -3.666 1.00 1.00 H new ATOM 0 HG3 GLU A 19 6.741 -1.108 -3.298 1.00 1.00 H new ATOM 286 N ALA A 20 4.481 -2.659 1.048 1.00 1.00 N ATOM 287 CA ALA A 20 4.428 -3.036 2.459 1.00 1.00 C ATOM 288 C ALA A 20 3.050 -3.544 2.869 1.00 1.00 C ATOM 289 O ALA A 20 2.766 -3.688 4.057 1.00 1.00 O ATOM 290 CB ALA A 20 4.818 -1.848 3.322 1.00 1.00 C ATOM 0 H ALA A 20 4.218 -1.691 0.863 1.00 1.00 H new ATOM 0 HA ALA A 20 5.134 -3.853 2.608 1.00 1.00 H new ATOM 0 HB1 ALA A 20 4.777 -2.133 4.373 1.00 1.00 H new ATOM 0 HB2 ALA A 20 5.831 -1.532 3.071 1.00 1.00 H new ATOM 0 HB3 ALA A 20 4.126 -1.025 3.142 1.00 1.00 H new ATOM 296 N CYS A 21 2.196 -3.814 1.889 1.00 1.00 N ATOM 297 CA CYS A 21 0.850 -4.307 2.170 1.00 1.00 C ATOM 298 C CYS A 21 0.894 -5.491 3.130 1.00 1.00 C ATOM 299 O CYS A 21 0.216 -5.497 4.157 1.00 1.00 O ATOM 300 CB CYS A 21 0.142 -4.707 0.874 1.00 1.00 C ATOM 301 SG CYS A 21 -1.496 -5.469 1.120 1.00 1.00 S ATOM 0 H CYS A 21 2.408 -3.701 0.898 1.00 1.00 H new ATOM 0 HA CYS A 21 0.289 -3.501 2.642 1.00 1.00 H new ATOM 0 HB2 CYS A 21 0.028 -3.822 0.248 1.00 1.00 H new ATOM 0 HB3 CYS A 21 0.776 -5.405 0.327 1.00 1.00 H new ATOM 306 N LYS A 22 1.699 -6.487 2.787 1.00 1.00 N ATOM 307 CA LYS A 22 1.837 -7.674 3.616 1.00 1.00 C ATOM 308 C LYS A 22 2.723 -7.385 4.823 1.00 1.00 C ATOM 309 O LYS A 22 2.448 -7.837 5.935 1.00 1.00 O ATOM 310 CB LYS A 22 2.381 -8.838 2.773 1.00 1.00 C ATOM 311 CG LYS A 22 3.806 -9.259 3.104 1.00 1.00 C ATOM 312 CD LYS A 22 3.851 -10.177 4.318 1.00 1.00 C ATOM 313 CE LYS A 22 4.933 -9.753 5.299 1.00 1.00 C ATOM 314 NZ LYS A 22 5.547 -10.922 5.990 1.00 1.00 N ATOM 0 H LYS A 22 2.266 -6.496 1.939 1.00 1.00 H new ATOM 0 HA LYS A 22 0.858 -7.963 3.997 1.00 1.00 H new ATOM 0 HB2 LYS A 22 1.724 -9.698 2.902 1.00 1.00 H new ATOM 0 HB3 LYS A 22 2.336 -8.557 1.721 1.00 1.00 H new ATOM 0 HG2 LYS A 22 4.244 -9.768 2.246 1.00 1.00 H new ATOM 0 HG3 LYS A 22 4.413 -8.374 3.294 1.00 1.00 H new ATOM 0 HD2 LYS A 22 2.882 -10.169 4.818 1.00 1.00 H new ATOM 0 HD3 LYS A 22 4.034 -11.202 3.994 1.00 1.00 H new ATOM 0 HE2 LYS A 22 5.707 -9.198 4.768 1.00 1.00 H new ATOM 0 HE3 LYS A 22 4.506 -9.077 6.040 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 6.279 -10.590 6.650 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 4.814 -11.438 6.517 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 5.977 -11.555 5.286 1.00 1.00 H new ATOM 328 N HIS A 23 3.780 -6.621 4.592 1.00 1.00 N ATOM 329 CA HIS A 23 4.707 -6.254 5.634 1.00 1.00 C ATOM 330 C HIS A 23 4.701 -4.740 5.846 1.00 1.00 C ATOM 331 O HIS A 23 5.564 -4.028 5.333 1.00 1.00 O ATOM 332 CB HIS A 23 6.115 -6.733 5.288 1.00 1.00 C ATOM 333 CG HIS A 23 6.362 -6.998 3.834 1.00 1.00 C ATOM 334 ND1 HIS A 23 5.913 -6.364 2.732 1.00 1.00 N flip ATOM 335 CD2 HIS A 23 7.174 -8.017 3.382 1.00 1.00 C flip ATOM 336 CE1 HIS A 23 6.454 -6.999 1.643 1.00 1.00 C flip ATOM 337 NE2 HIS A 23 7.212 -7.994 2.061 1.00 1.00 N flip ATOM 0 H HIS A 23 4.013 -6.242 3.674 1.00 1.00 H new ATOM 0 HA HIS A 23 4.393 -6.736 6.560 1.00 1.00 H new ATOM 0 HB2 HIS A 23 6.830 -5.985 5.631 1.00 1.00 H new ATOM 0 HB3 HIS A 23 6.318 -7.647 5.847 1.00 1.00 H new ATOM 0 HD2 HIS A 23 7.697 -8.723 4.009 1.00 1.00 H new ATOM 0 HE1 HIS A 23 6.286 -6.728 0.611 1.00 1.00 H new ATOM 0 HE2 HIS A 23 7.737 -8.636 1.467 1.00 1.00 H new ATOM 346 N PRO A 24 3.715 -4.230 6.608 1.00 1.00 N ATOM 347 CA PRO A 24 3.591 -2.800 6.883 1.00 1.00 C ATOM 348 C PRO A 24 4.569 -2.321 7.945 1.00 1.00 C ATOM 349 O PRO A 24 4.248 -2.273 9.131 1.00 1.00 O ATOM 350 CB PRO A 24 2.162 -2.664 7.385 1.00 1.00 C ATOM 351 CG PRO A 24 1.858 -3.977 8.019 1.00 1.00 C ATOM 352 CD PRO A 24 2.644 -5.010 7.252 1.00 1.00 C ATOM 0 HA PRO A 24 3.813 -2.198 6.002 1.00 1.00 H new ATOM 0 HB2 PRO A 24 2.070 -1.848 8.101 1.00 1.00 H new ATOM 0 HB3 PRO A 24 1.474 -2.450 6.567 1.00 1.00 H new ATOM 0 HG2 PRO A 24 2.142 -3.975 9.071 1.00 1.00 H new ATOM 0 HG3 PRO A 24 0.790 -4.191 7.977 1.00 1.00 H new ATOM 0 HD2 PRO A 24 3.049 -5.776 7.913 1.00 1.00 H new ATOM 0 HD3 PRO A 24 2.023 -5.520 6.516 1.00 1.00 H new ATOM 360 N VAL A 25 5.762 -1.969 7.500 1.00 1.00 N ATOM 361 CA VAL A 25 6.806 -1.487 8.391 1.00 1.00 C ATOM 362 C VAL A 25 6.339 -0.261 9.172 1.00 1.00 C ATOM 363 O VAL A 25 6.541 0.876 8.745 1.00 1.00 O ATOM 364 CB VAL A 25 8.091 -1.140 7.611 1.00 1.00 C ATOM 365 CG1 VAL A 25 7.812 -0.076 6.561 1.00 1.00 C ATOM 366 CG2 VAL A 25 9.192 -0.690 8.561 1.00 1.00 C ATOM 0 H VAL A 25 6.035 -2.008 6.518 1.00 1.00 H new ATOM 0 HA VAL A 25 7.026 -2.292 9.092 1.00 1.00 H new ATOM 0 HB VAL A 25 8.433 -2.039 7.098 1.00 1.00 H new ATOM 0 HG11 VAL A 25 8.731 0.154 6.023 1.00 1.00 H new ATOM 0 HG12 VAL A 25 7.063 -0.444 5.860 1.00 1.00 H new ATOM 0 HG13 VAL A 25 7.441 0.826 7.047 1.00 1.00 H new ATOM 0 HG21 VAL A 25 10.089 -0.450 7.991 1.00 1.00 H new ATOM 0 HG22 VAL A 25 8.862 0.194 9.107 1.00 1.00 H new ATOM 0 HG23 VAL A 25 9.414 -1.491 9.266 1.00 1.00 H new ATOM 376 N GLU A 26 5.715 -0.498 10.321 1.00 1.00 N ATOM 377 CA GLU A 26 5.219 0.588 11.160 1.00 1.00 C ATOM 378 C GLU A 26 4.787 0.067 12.528 1.00 1.00 C ATOM 379 O GLU A 26 3.866 -0.775 12.576 1.00 1.00 O ATOM 380 CB GLU A 26 4.046 1.292 10.475 1.00 1.00 C ATOM 381 CG GLU A 26 3.878 2.742 10.898 1.00 1.00 C ATOM 382 CD GLU A 26 4.577 3.707 9.959 1.00 1.00 C ATOM 383 OE1 GLU A 26 3.989 4.048 8.911 1.00 1.00 O ATOM 384 OE2 GLU A 26 5.711 4.123 10.273 1.00 1.00 O ATOM 385 OXT GLU A 26 5.376 0.506 13.538 1.00 1.00 O ATOM 0 H GLU A 26 5.541 -1.432 10.693 1.00 1.00 H new ATOM 0 HA GLU A 26 6.030 1.302 11.304 1.00 1.00 H new ATOM 0 HB2 GLU A 26 4.189 1.251 9.395 1.00 1.00 H new ATOM 0 HB3 GLU A 26 3.127 0.749 10.696 1.00 1.00 H new ATOM 0 HG2 GLU A 26 2.816 2.984 10.938 1.00 1.00 H new ATOM 0 HG3 GLU A 26 4.273 2.871 11.906 1.00 1.00 H new TER 392 GLU A 26