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+ -144:sc= 0.779 (180deg=-0.23) USER MOD Single : A 4 TYR OH : rot 180:sc= -3.56! USER MOD Single : A 9 GLN : amide:sc= -0.253 X(o=-0.25,f=-0.044) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.116 X(o=-0.12,f=-0.0093) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) 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) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.112 8.939 1.731 1.00 1.00 N ATOM 2 CA ASP A 1 -1.741 7.538 1.398 1.00 1.00 C ATOM 3 C ASP A 1 -2.358 7.104 0.070 1.00 1.00 C ATOM 4 O ASP A 1 -3.309 6.322 0.044 1.00 1.00 O ATOM 5 CB ASP A 1 -2.222 6.626 2.529 1.00 1.00 C ATOM 6 CG ASP A 1 -3.723 6.697 2.731 1.00 1.00 C ATOM 7 OD1 ASP A 1 -4.230 7.798 3.035 1.00 1.00 O ATOM 8 OD2 ASP A 1 -4.392 5.653 2.584 1.00 1.00 O ATOM 0 H1 ASP A 1 -1.311 9.408 2.200 1.00 1.00 H new ATOM 0 H2 ASP A 1 -2.350 9.452 0.858 1.00 1.00 H new ATOM 0 H3 ASP A 1 -2.934 8.938 2.368 1.00 1.00 H new ATOM 0 HA ASP A 1 -0.658 7.469 1.293 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -1.936 5.597 2.309 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -1.720 6.905 3.455 1.00 1.00 H new ATOM 15 N PRO A 2 -1.822 7.608 -1.055 1.00 1.00 N ATOM 16 CA PRO A 2 -2.326 7.267 -2.389 1.00 1.00 C ATOM 17 C PRO A 2 -2.065 5.810 -2.753 1.00 1.00 C ATOM 18 O PRO A 2 -2.973 5.091 -3.168 1.00 1.00 O ATOM 19 CB PRO A 2 -1.545 8.200 -3.319 1.00 1.00 C ATOM 20 CG PRO A 2 -0.306 8.544 -2.568 1.00 1.00 C ATOM 21 CD PRO A 2 -0.687 8.547 -1.113 1.00 1.00 C ATOM 0 HA PRO A 2 -3.407 7.387 -2.456 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -1.311 7.710 -4.264 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -2.122 9.093 -3.558 1.00 1.00 H new ATOM 0 HG2 PRO A 2 0.482 7.817 -2.763 1.00 1.00 H new ATOM 0 HG3 PRO A 2 0.077 9.518 -2.873 1.00 1.00 H new ATOM 0 HD2 PRO A 2 0.138 8.219 -0.481 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -0.972 9.543 -0.774 1.00 1.00 H new ATOM 29 N CYS A 3 -0.818 5.378 -2.594 1.00 1.00 N ATOM 30 CA CYS A 3 -0.438 4.005 -2.906 1.00 1.00 C ATOM 31 C CYS A 3 -1.272 3.009 -2.111 1.00 1.00 C ATOM 32 O CYS A 3 -1.892 2.106 -2.676 1.00 1.00 O ATOM 33 CB CYS A 3 1.039 3.787 -2.617 1.00 1.00 C ATOM 34 SG CYS A 3 1.703 2.218 -3.267 1.00 1.00 S ATOM 0 H CYS A 3 -0.053 5.959 -2.251 1.00 1.00 H new ATOM 0 HA CYS A 3 -0.625 3.840 -3.967 1.00 1.00 H new ATOM 0 HB2 CYS A 3 1.607 4.614 -3.043 1.00 1.00 H new ATOM 0 HB3 CYS A 3 1.195 3.816 -1.539 1.00 1.00 H new ATOM 39 N TYR A 4 -1.279 3.177 -0.793 1.00 1.00 N ATOM 40 CA TYR A 4 -2.031 2.293 0.087 1.00 1.00 C ATOM 41 C TYR A 4 -3.487 2.179 -0.352 1.00 1.00 C ATOM 42 O TYR A 4 -3.923 1.122 -0.803 1.00 1.00 O ATOM 43 CB TYR A 4 -1.950 2.779 1.523 1.00 1.00 C ATOM 44 CG TYR A 4 -2.256 1.703 2.539 1.00 1.00 C ATOM 45 CD1 TYR A 4 -1.315 0.727 2.845 1.00 1.00 C ATOM 46 CD2 TYR A 4 -3.484 1.656 3.185 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.590 -0.263 3.767 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.766 0.668 4.109 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.816 -0.290 4.396 1.00 1.00 C ATOM 50 OH TYR A 4 -3.096 -1.275 5.313 1.00 1.00 O ATOM 0 H TYR A 4 -0.771 3.919 -0.311 1.00 1.00 H new ATOM 0 HA TYR A 4 -1.583 1.301 0.024 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -0.950 3.171 1.710 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -2.647 3.606 1.659 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -0.353 0.743 2.354 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -4.231 2.404 2.962 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -0.847 -1.013 3.995 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -4.726 0.646 4.604 1.00 1.00 H new ATOM 0 HH TYR A 4 -4.002 -1.148 5.663 1.00 1.00 H new ATOM 60 N GLU A 5 -4.234 3.273 -0.222 1.00 1.00 N ATOM 61 CA GLU A 5 -5.645 3.290 -0.611 1.00 1.00 C ATOM 62 C GLU A 5 -5.834 2.691 -2.002 1.00 1.00 C ATOM 63 O GLU A 5 -6.643 1.780 -2.186 1.00 1.00 O ATOM 64 CB GLU A 5 -6.192 4.719 -0.574 1.00 1.00 C ATOM 65 CG GLU A 5 -7.542 4.835 0.116 1.00 1.00 C ATOM 66 CD GLU A 5 -8.580 5.529 -0.744 1.00 1.00 C ATOM 67 OE1 GLU A 5 -8.971 4.956 -1.783 1.00 1.00 O ATOM 68 OE2 GLU A 5 -9.003 6.646 -0.379 1.00 1.00 O ATOM 0 H GLU A 5 -3.888 4.158 0.149 1.00 1.00 H new ATOM 0 HA GLU A 5 -6.200 2.681 0.103 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -5.475 5.361 -0.062 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -6.281 5.092 -1.594 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -7.899 3.839 0.377 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -7.423 5.385 1.049 1.00 1.00 H new ATOM 75 N VAL A 6 -5.073 3.189 -2.977 1.00 1.00 N ATOM 76 CA VAL A 6 -5.157 2.675 -4.339 1.00 1.00 C ATOM 77 C VAL A 6 -5.053 1.156 -4.315 1.00 1.00 C ATOM 78 O VAL A 6 -5.722 0.460 -5.076 1.00 1.00 O ATOM 79 CB VAL A 6 -4.046 3.269 -5.231 1.00 1.00 C ATOM 80 CG1 VAL A 6 -3.909 2.490 -6.533 1.00 1.00 C ATOM 81 CG2 VAL A 6 -4.321 4.738 -5.512 1.00 1.00 C ATOM 0 H VAL A 6 -4.397 3.942 -2.848 1.00 1.00 H new ATOM 0 HA VAL A 6 -6.117 2.971 -4.761 1.00 1.00 H new ATOM 0 HB VAL A 6 -3.101 3.188 -4.693 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -3.119 2.932 -7.140 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -3.659 1.452 -6.312 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -4.851 2.527 -7.080 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -3.529 5.142 -6.142 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -5.278 4.838 -6.024 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -4.353 5.288 -4.572 1.00 1.00 H new ATOM 91 N CYS A 7 -4.225 0.656 -3.406 1.00 1.00 N ATOM 92 CA CYS A 7 -4.046 -0.775 -3.234 1.00 1.00 C ATOM 93 C CYS A 7 -5.305 -1.375 -2.621 1.00 1.00 C ATOM 94 O CYS A 7 -5.869 -2.342 -3.133 1.00 1.00 O ATOM 95 CB CYS A 7 -2.849 -1.035 -2.321 1.00 1.00 C ATOM 96 SG CYS A 7 -1.861 -2.496 -2.764 1.00 1.00 S ATOM 0 H CYS A 7 -3.665 1.228 -2.774 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.863 -1.238 -4.204 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.202 -0.158 -2.334 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.208 -1.152 -1.298 1.00 1.00 H new ATOM 101 N LEU A 8 -5.736 -0.772 -1.517 1.00 1.00 N ATOM 102 CA LEU A 8 -6.919 -1.196 -0.793 1.00 1.00 C ATOM 103 C LEU A 8 -8.128 -1.315 -1.709 1.00 1.00 C ATOM 104 O LEU A 8 -9.048 -2.085 -1.434 1.00 1.00 O ATOM 105 CB LEU A 8 -7.207 -0.183 0.310 1.00 1.00 C ATOM 106 CG LEU A 8 -6.081 0.009 1.323 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.503 0.988 2.409 1.00 1.00 C ATOM 108 CD2 LEU A 8 -5.675 -1.327 1.929 1.00 1.00 C ATOM 0 H LEU A 8 -5.266 0.032 -1.100 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.731 -2.182 -0.369 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -7.428 0.780 -0.151 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -8.105 -0.495 0.843 1.00 1.00 H new ATOM 0 HG LEU A 8 -5.217 0.425 0.805 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.689 1.113 3.123 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.741 1.951 1.958 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -7.382 0.602 2.926 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.871 -1.171 2.649 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -6.532 -1.773 2.433 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -5.330 -1.995 1.140 1.00 1.00 H new ATOM 120 N GLN A 9 -8.124 -0.539 -2.791 1.00 1.00 N ATOM 121 CA GLN A 9 -9.227 -0.544 -3.754 1.00 1.00 C ATOM 122 C GLN A 9 -9.864 -1.928 -3.868 1.00 1.00 C ATOM 123 O GLN A 9 -11.048 -2.099 -3.582 1.00 1.00 O ATOM 124 CB GLN A 9 -8.737 -0.082 -5.128 1.00 1.00 C ATOM 125 CG GLN A 9 -8.892 1.413 -5.357 1.00 1.00 C ATOM 126 CD GLN A 9 -8.924 1.776 -6.829 1.00 1.00 C ATOM 127 OE1 GLN A 9 -8.147 2.612 -7.291 1.00 1.00 O ATOM 128 NE2 GLN A 9 -9.826 1.148 -7.575 1.00 1.00 N ATOM 0 H GLN A 9 -7.367 0.104 -3.025 1.00 1.00 H new ATOM 0 HA GLN A 9 -9.985 0.150 -3.390 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -7.687 -0.351 -5.240 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.288 -0.619 -5.901 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -9.811 1.757 -4.882 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -8.068 1.938 -4.875 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -10.450 0.462 -7.151 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -9.894 1.352 -8.572 1.00 1.00 H new ATOM 137 N GLN A 10 -9.069 -2.915 -4.278 1.00 1.00 N ATOM 138 CA GLN A 10 -9.562 -4.281 -4.418 1.00 1.00 C ATOM 139 C GLN A 10 -8.423 -5.298 -4.357 1.00 1.00 C ATOM 140 O GLN A 10 -8.484 -6.338 -5.013 1.00 1.00 O ATOM 141 CB GLN A 10 -10.317 -4.443 -5.742 1.00 1.00 C ATOM 142 CG GLN A 10 -11.295 -3.318 -6.035 1.00 1.00 C ATOM 143 CD GLN A 10 -12.122 -3.574 -7.280 1.00 1.00 C ATOM 144 OE1 GLN A 10 -11.678 -3.313 -8.398 1.00 1.00 O ATOM 145 NE2 GLN A 10 -13.332 -4.087 -7.091 1.00 1.00 N ATOM 0 H GLN A 10 -8.085 -2.794 -4.518 1.00 1.00 H new ATOM 0 HA GLN A 10 -10.238 -4.470 -3.584 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -9.594 -4.504 -6.556 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -10.860 -5.388 -5.726 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -11.960 -3.189 -5.181 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -10.745 -2.385 -6.154 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -13.659 -4.288 -6.146 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -13.935 -4.280 -7.891 1.00 1.00 H new ATOM 154 N HIS A 11 -7.381 -5.005 -3.579 1.00 1.00 N ATOM 155 CA HIS A 11 -6.252 -5.923 -3.473 1.00 1.00 C ATOM 156 C HIS A 11 -5.289 -5.529 -2.357 1.00 1.00 C ATOM 157 O HIS A 11 -5.147 -4.353 -2.026 1.00 1.00 O ATOM 158 CB HIS A 11 -5.503 -5.969 -4.800 1.00 1.00 C ATOM 159 CG HIS A 11 -4.845 -7.286 -5.073 1.00 1.00 C ATOM 160 ND1 HIS A 11 -3.576 -7.399 -5.601 1.00 1.00 N ATOM 161 CD2 HIS A 11 -5.287 -8.553 -4.887 1.00 1.00 C ATOM 162 CE1 HIS A 11 -3.267 -8.677 -5.730 1.00 1.00 C ATOM 163 NE2 HIS A 11 -4.288 -9.397 -5.303 1.00 1.00 N ATOM 0 H HIS A 11 -7.297 -4.154 -3.023 1.00 1.00 H new ATOM 0 HA HIS A 11 -6.652 -6.907 -3.230 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -6.199 -5.746 -5.608 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.745 -5.186 -4.807 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -6.247 -8.844 -4.486 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -2.338 -9.066 -6.119 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -4.328 -10.416 -5.285 1.00 1.00 H new ATOM 172 N GLY A 12 -4.618 -6.532 -1.800 1.00 1.00 N ATOM 173 CA GLY A 12 -3.652 -6.302 -0.737 1.00 1.00 C ATOM 174 C GLY A 12 -4.197 -5.464 0.404 1.00 1.00 C ATOM 175 O GLY A 12 -5.287 -4.901 0.311 1.00 1.00 O ATOM 0 H GLY A 12 -4.727 -7.510 -2.068 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -3.319 -7.263 -0.345 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -2.775 -5.807 -1.154 1.00 1.00 H new ATOM 179 N ASN A 13 -3.429 -5.385 1.487 1.00 1.00 N ATOM 180 CA ASN A 13 -3.823 -4.615 2.653 1.00 1.00 C ATOM 181 C ASN A 13 -2.620 -3.891 3.248 1.00 1.00 C ATOM 182 O ASN A 13 -2.443 -2.693 3.041 1.00 1.00 O ATOM 183 CB ASN A 13 -4.445 -5.532 3.701 1.00 1.00 C ATOM 184 CG ASN A 13 -5.961 -5.500 3.678 1.00 1.00 C ATOM 185 OD1 ASN A 13 -6.587 -4.699 4.371 1.00 1.00 O ATOM 186 ND2 ASN A 13 -6.559 -6.376 2.877 1.00 1.00 N ATOM 0 H ASN A 13 -2.525 -5.850 1.577 1.00 1.00 H new ATOM 0 HA ASN A 13 -4.560 -3.873 2.343 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -4.104 -6.554 3.533 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -4.094 -5.238 4.690 1.00 1.00 H new ATOM 0 HD21 ASN A 13 -7.577 -6.402 2.819 1.00 1.00 H new ATOM 0 HD22 ASN A 13 -6.000 -7.022 2.320 1.00 1.00 H new ATOM 193 N VAL A 14 -1.801 -4.628 3.995 1.00 1.00 N ATOM 194 CA VAL A 14 -0.622 -4.056 4.628 1.00 1.00 C ATOM 195 C VAL A 14 0.657 -4.765 4.178 1.00 1.00 C ATOM 196 O VAL A 14 1.370 -4.275 3.307 1.00 1.00 O ATOM 197 CB VAL A 14 -0.743 -4.135 6.164 1.00 1.00 C ATOM 198 CG1 VAL A 14 0.561 -3.732 6.841 1.00 1.00 C ATOM 199 CG2 VAL A 14 -1.891 -3.268 6.655 1.00 1.00 C ATOM 0 H VAL A 14 -1.935 -5.623 4.175 1.00 1.00 H new ATOM 0 HA VAL A 14 -0.561 -3.012 4.321 1.00 1.00 H new ATOM 0 HB VAL A 14 -0.952 -5.171 6.431 1.00 1.00 H new ATOM 0 HG11 VAL A 14 0.445 -3.798 7.923 1.00 1.00 H new ATOM 0 HG12 VAL A 14 1.359 -4.401 6.521 1.00 1.00 H new ATOM 0 HG13 VAL A 14 0.813 -2.708 6.565 1.00 1.00 H new ATOM 0 HG21 VAL A 14 -1.960 -3.337 7.741 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -1.713 -2.232 6.368 1.00 1.00 H new ATOM 0 HG23 VAL A 14 -2.824 -3.613 6.209 1.00 1.00 H new ATOM 209 N LYS A 15 0.941 -5.911 4.794 1.00 1.00 N ATOM 210 CA LYS A 15 2.139 -6.699 4.491 1.00 1.00 C ATOM 211 C LYS A 15 2.478 -6.712 3.000 1.00 1.00 C ATOM 212 O LYS A 15 3.484 -6.143 2.578 1.00 1.00 O ATOM 213 CB LYS A 15 1.948 -8.132 4.983 1.00 1.00 C ATOM 214 CG LYS A 15 1.540 -8.220 6.445 1.00 1.00 C ATOM 215 CD LYS A 15 0.248 -9.002 6.621 1.00 1.00 C ATOM 216 CE LYS A 15 -0.950 -8.075 6.754 1.00 1.00 C ATOM 217 NZ LYS A 15 -1.911 -8.555 7.786 1.00 1.00 N ATOM 0 H LYS A 15 0.349 -6.321 5.517 1.00 1.00 H new ATOM 0 HA LYS A 15 2.974 -6.225 5.008 1.00 1.00 H new ATOM 0 HB2 LYS A 15 1.189 -8.620 4.372 1.00 1.00 H new ATOM 0 HB3 LYS A 15 2.877 -8.684 4.839 1.00 1.00 H new ATOM 0 HG2 LYS A 15 2.336 -8.698 7.017 1.00 1.00 H new ATOM 0 HG3 LYS A 15 1.416 -7.215 6.849 1.00 1.00 H new ATOM 0 HD2 LYS A 15 0.104 -9.665 5.768 1.00 1.00 H new ATOM 0 HD3 LYS A 15 0.321 -9.633 7.507 1.00 1.00 H new ATOM 0 HE2 LYS A 15 -0.607 -7.074 7.015 1.00 1.00 H new ATOM 0 HE3 LYS A 15 -1.458 -7.998 5.793 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 -2.713 -7.896 7.846 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 -2.258 -9.500 7.525 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 -1.434 -8.604 8.709 1.00 1.00 H new ATOM 231 N GLU A 16 1.647 -7.382 2.214 1.00 1.00 N ATOM 232 CA GLU A 16 1.867 -7.489 0.773 1.00 1.00 C ATOM 233 C GLU A 16 2.228 -6.141 0.147 1.00 1.00 C ATOM 234 O GLU A 16 3.379 -5.905 -0.231 1.00 1.00 O ATOM 235 CB GLU A 16 0.620 -8.060 0.093 1.00 1.00 C ATOM 236 CG GLU A 16 0.781 -9.503 -0.358 1.00 1.00 C ATOM 237 CD GLU A 16 -0.409 -10.367 0.014 1.00 1.00 C ATOM 238 OE1 GLU A 16 -1.553 -9.955 -0.272 1.00 1.00 O ATOM 239 OE2 GLU A 16 -0.196 -11.454 0.590 1.00 1.00 O ATOM 0 H GLU A 16 0.811 -7.862 2.548 1.00 1.00 H new ATOM 0 HA GLU A 16 2.711 -8.162 0.620 1.00 1.00 H new ATOM 0 HB2 GLU A 16 -0.222 -7.995 0.782 1.00 1.00 H new ATOM 0 HB3 GLU A 16 0.373 -7.443 -0.771 1.00 1.00 H new ATOM 0 HG2 GLU A 16 0.920 -9.529 -1.439 1.00 1.00 H new ATOM 0 HG3 GLU A 16 1.683 -9.921 0.089 1.00 1.00 H new ATOM 246 N CYS A 17 1.236 -5.267 0.025 1.00 1.00 N ATOM 247 CA CYS A 17 1.444 -3.955 -0.574 1.00 1.00 C ATOM 248 C CYS A 17 2.539 -3.165 0.140 1.00 1.00 C ATOM 249 O CYS A 17 3.116 -2.245 -0.437 1.00 1.00 O ATOM 250 CB CYS A 17 0.143 -3.155 -0.578 1.00 1.00 C ATOM 251 SG CYS A 17 -0.027 -2.052 -2.019 1.00 1.00 S ATOM 0 H CYS A 17 0.280 -5.443 0.333 1.00 1.00 H new ATOM 0 HA CYS A 17 1.770 -4.120 -1.601 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.700 -3.846 -0.558 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.089 -2.560 0.334 1.00 1.00 H new ATOM 256 N GLU A 18 2.830 -3.520 1.388 1.00 1.00 N ATOM 257 CA GLU A 18 3.867 -2.822 2.141 1.00 1.00 C ATOM 258 C GLU A 18 5.213 -2.981 1.451 1.00 1.00 C ATOM 259 O GLU A 18 5.841 -1.997 1.067 1.00 1.00 O ATOM 260 CB GLU A 18 3.947 -3.336 3.582 1.00 1.00 C ATOM 261 CG GLU A 18 3.254 -2.432 4.589 1.00 1.00 C ATOM 262 CD GLU A 18 3.881 -2.507 5.967 1.00 1.00 C ATOM 263 OE1 GLU A 18 4.937 -1.872 6.175 1.00 1.00 O ATOM 264 OE2 GLU A 18 3.317 -3.200 6.839 1.00 1.00 O ATOM 0 H GLU A 18 2.369 -4.277 1.894 1.00 1.00 H new ATOM 0 HA GLU A 18 3.606 -1.764 2.175 1.00 1.00 H new ATOM 0 HB2 GLU A 18 3.501 -4.329 3.630 1.00 1.00 H new ATOM 0 HB3 GLU A 18 4.995 -3.443 3.863 1.00 1.00 H new ATOM 0 HG2 GLU A 18 3.290 -1.402 4.233 1.00 1.00 H new ATOM 0 HG3 GLU A 18 2.202 -2.709 4.657 1.00 1.00 H new ATOM 271 N GLU A 19 5.643 -4.226 1.278 1.00 1.00 N ATOM 272 CA GLU A 19 6.908 -4.501 0.612 1.00 1.00 C ATOM 273 C GLU A 19 6.807 -4.137 -0.861 1.00 1.00 C ATOM 274 O GLU A 19 7.776 -3.681 -1.468 1.00 1.00 O ATOM 275 CB GLU A 19 7.292 -5.974 0.769 1.00 1.00 C ATOM 276 CG GLU A 19 6.181 -6.936 0.384 1.00 1.00 C ATOM 277 CD GLU A 19 6.698 -8.324 0.060 1.00 1.00 C ATOM 278 OE1 GLU A 19 6.999 -9.082 1.006 1.00 1.00 O ATOM 279 OE2 GLU A 19 6.802 -8.653 -1.141 1.00 1.00 O ATOM 0 H GLU A 19 5.137 -5.055 1.588 1.00 1.00 H new ATOM 0 HA GLU A 19 7.685 -3.894 1.076 1.00 1.00 H new ATOM 0 HB2 GLU A 19 8.169 -6.180 0.155 1.00 1.00 H new ATOM 0 HB3 GLU A 19 7.578 -6.158 1.805 1.00 1.00 H new ATOM 0 HG2 GLU A 19 5.463 -7.001 1.201 1.00 1.00 H new ATOM 0 HG3 GLU A 19 5.646 -6.541 -0.480 1.00 1.00 H new ATOM 286 N ALA A 20 5.619 -4.323 -1.428 1.00 1.00 N ATOM 287 CA ALA A 20 5.390 -3.992 -2.827 1.00 1.00 C ATOM 288 C ALA A 20 5.410 -2.480 -3.023 1.00 1.00 C ATOM 289 O ALA A 20 5.693 -1.987 -4.115 1.00 1.00 O ATOM 290 CB ALA A 20 4.066 -4.575 -3.300 1.00 1.00 C ATOM 0 H ALA A 20 4.805 -4.699 -0.942 1.00 1.00 H new ATOM 0 HA ALA A 20 6.191 -4.428 -3.424 1.00 1.00 H new ATOM 0 HB1 ALA A 20 3.909 -4.319 -4.348 1.00 1.00 H new ATOM 0 HB2 ALA A 20 4.086 -5.659 -3.191 1.00 1.00 H new ATOM 0 HB3 ALA A 20 3.253 -4.165 -2.701 1.00 1.00 H new ATOM 296 N CYS A 21 5.108 -1.747 -1.952 1.00 1.00 N ATOM 297 CA CYS A 21 5.090 -0.292 -1.995 1.00 1.00 C ATOM 298 C CYS A 21 5.769 0.292 -0.757 1.00 1.00 C ATOM 299 O CYS A 21 5.246 1.211 -0.127 1.00 1.00 O ATOM 300 CB CYS A 21 3.648 0.207 -2.090 1.00 1.00 C ATOM 301 SG CYS A 21 3.488 2.009 -2.321 1.00 1.00 S ATOM 0 H CYS A 21 4.872 -2.143 -1.042 1.00 1.00 H new ATOM 0 HA CYS A 21 5.641 0.038 -2.876 1.00 1.00 H new ATOM 0 HB2 CYS A 21 3.155 -0.299 -2.921 1.00 1.00 H new ATOM 0 HB3 CYS A 21 3.117 -0.079 -1.182 1.00 1.00 H new ATOM 306 N LYS A 22 6.936 -0.251 -0.409 1.00 1.00 N ATOM 307 CA LYS A 22 7.679 0.216 0.759 1.00 1.00 C ATOM 308 C LYS A 22 8.553 1.426 0.430 1.00 1.00 C ATOM 309 O LYS A 22 9.552 1.678 1.104 1.00 1.00 O ATOM 310 CB LYS A 22 8.551 -0.909 1.319 1.00 1.00 C ATOM 311 CG LYS A 22 9.450 -1.550 0.277 1.00 1.00 C ATOM 312 CD LYS A 22 10.829 -1.857 0.840 1.00 1.00 C ATOM 313 CE LYS A 22 10.927 -3.297 1.319 1.00 1.00 C ATOM 314 NZ LYS A 22 10.740 -3.406 2.792 1.00 1.00 N ATOM 0 H LYS A 22 7.385 -1.012 -0.918 1.00 1.00 H new ATOM 0 HA LYS A 22 6.948 0.520 1.508 1.00 1.00 H new ATOM 0 HB2 LYS A 22 9.167 -0.513 2.126 1.00 1.00 H new ATOM 0 HB3 LYS A 22 7.909 -1.674 1.754 1.00 1.00 H new ATOM 0 HG2 LYS A 22 8.991 -2.470 -0.084 1.00 1.00 H new ATOM 0 HG3 LYS A 22 9.546 -0.884 -0.580 1.00 1.00 H new ATOM 0 HD2 LYS A 22 11.584 -1.674 0.076 1.00 1.00 H new ATOM 0 HD3 LYS A 22 11.044 -1.181 1.668 1.00 1.00 H new ATOM 0 HE2 LYS A 22 10.174 -3.900 0.812 1.00 1.00 H new ATOM 0 HE3 LYS A 22 11.900 -3.705 1.045 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 10.814 -4.403 3.078 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 11.474 -2.851 3.277 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 9.801 -3.040 3.051 1.00 1.00 H new ATOM 328 N HIS A 23 8.174 2.178 -0.600 1.00 1.00 N ATOM 329 CA HIS A 23 8.930 3.359 -0.998 1.00 1.00 C ATOM 330 C HIS A 23 8.611 4.534 -0.076 1.00 1.00 C ATOM 331 O HIS A 23 7.525 4.602 0.500 1.00 1.00 O ATOM 332 CB HIS A 23 8.615 3.730 -2.448 1.00 1.00 C ATOM 333 CG HIS A 23 9.563 3.127 -3.438 1.00 1.00 C ATOM 334 ND1 HIS A 23 9.538 1.793 -3.788 1.00 1.00 N ATOM 335 CD2 HIS A 23 10.569 3.683 -4.154 1.00 1.00 C ATOM 336 CE1 HIS A 23 10.487 1.555 -4.676 1.00 1.00 C ATOM 337 NE2 HIS A 23 11.126 2.685 -4.915 1.00 1.00 N ATOM 0 H HIS A 23 7.350 1.990 -1.172 1.00 1.00 H new ATOM 0 HA HIS A 23 9.992 3.129 -0.917 1.00 1.00 H new ATOM 0 HB2 HIS A 23 7.601 3.408 -2.685 1.00 1.00 H new ATOM 0 HB3 HIS A 23 8.637 4.815 -2.550 1.00 1.00 H new ATOM 0 HD2 HIS A 23 10.876 4.718 -4.131 1.00 1.00 H new ATOM 0 HE1 HIS A 23 10.703 0.599 -5.129 1.00 1.00 H new ATOM 0 HE2 HIS A 23 11.907 2.799 -5.561 1.00 1.00 H new ATOM 346 N PRO A 24 9.555 5.477 0.080 1.00 1.00 N ATOM 347 CA PRO A 24 9.364 6.647 0.943 1.00 1.00 C ATOM 348 C PRO A 24 8.381 7.652 0.355 1.00 1.00 C ATOM 349 O PRO A 24 8.723 8.811 0.121 1.00 1.00 O ATOM 350 CB PRO A 24 10.766 7.252 1.033 1.00 1.00 C ATOM 351 CG PRO A 24 11.441 6.830 -0.226 1.00 1.00 C ATOM 352 CD PRO A 24 10.882 5.474 -0.565 1.00 1.00 C ATOM 0 HA PRO A 24 8.940 6.376 1.910 1.00 1.00 H new ATOM 0 HB2 PRO A 24 10.724 8.338 1.115 1.00 1.00 H new ATOM 0 HB3 PRO A 24 11.300 6.886 1.910 1.00 1.00 H new ATOM 0 HG2 PRO A 24 11.249 7.542 -1.029 1.00 1.00 H new ATOM 0 HG3 PRO A 24 12.522 6.784 -0.092 1.00 1.00 H new ATOM 0 HD2 PRO A 24 10.804 5.330 -1.643 1.00 1.00 H new ATOM 0 HD3 PRO A 24 11.513 4.672 -0.181 1.00 1.00 H new ATOM 360 N VAL A 25 7.154 7.199 0.134 1.00 1.00 N ATOM 361 CA VAL A 25 6.113 8.048 -0.408 1.00 1.00 C ATOM 362 C VAL A 25 5.274 8.636 0.725 1.00 1.00 C ATOM 363 O VAL A 25 5.673 8.581 1.889 1.00 1.00 O ATOM 364 CB VAL A 25 5.215 7.266 -1.400 1.00 1.00 C ATOM 365 CG1 VAL A 25 4.060 6.575 -0.686 1.00 1.00 C ATOM 366 CG2 VAL A 25 4.702 8.185 -2.500 1.00 1.00 C ATOM 0 H VAL A 25 6.859 6.241 0.325 1.00 1.00 H new ATOM 0 HA VAL A 25 6.586 8.862 -0.957 1.00 1.00 H new ATOM 0 HB VAL A 25 5.827 6.489 -1.858 1.00 1.00 H new ATOM 0 HG11 VAL A 25 3.452 6.037 -1.413 1.00 1.00 H new ATOM 0 HG12 VAL A 25 4.454 5.872 0.048 1.00 1.00 H new ATOM 0 HG13 VAL A 25 3.446 7.321 -0.181 1.00 1.00 H new ATOM 0 HG21 VAL A 25 4.074 7.616 -3.186 1.00 1.00 H new ATOM 0 HG22 VAL A 25 4.118 8.992 -2.057 1.00 1.00 H new ATOM 0 HG23 VAL A 25 5.546 8.606 -3.046 1.00 1.00 H new ATOM 376 N GLU A 26 4.115 9.191 0.393 1.00 1.00 N ATOM 377 CA GLU A 26 3.240 9.773 1.403 1.00 1.00 C ATOM 378 C GLU A 26 2.548 8.677 2.212 1.00 1.00 C ATOM 379 O GLU A 26 1.320 8.594 2.240 1.00 1.00 O ATOM 380 CB GLU A 26 2.198 10.679 0.742 1.00 1.00 C ATOM 381 CG GLU A 26 1.889 11.935 1.540 1.00 1.00 C ATOM 382 CD GLU A 26 2.783 13.100 1.161 1.00 1.00 C ATOM 383 OE1 GLU A 26 2.462 13.799 0.177 1.00 1.00 O ATOM 384 OE2 GLU A 26 3.803 13.313 1.850 1.00 1.00 O ATOM 0 H GLU A 26 3.761 9.250 -0.562 1.00 1.00 H new ATOM 0 HA GLU A 26 3.848 10.371 2.082 1.00 1.00 H new ATOM 0 HB2 GLU A 26 2.554 10.966 -0.248 1.00 1.00 H new ATOM 0 HB3 GLU A 26 1.277 10.114 0.598 1.00 1.00 H new ATOM 0 HG2 GLU A 26 0.847 12.215 1.382 1.00 1.00 H new ATOM 0 HG3 GLU A 26 2.005 11.724 2.603 1.00 1.00 H new ATOM 391 N TYR A 27 3.344 7.834 2.869 1.00 1.00 N ATOM 392 CA TYR A 27 2.802 6.744 3.674 1.00 1.00 C ATOM 393 C TYR A 27 2.007 5.773 2.806 1.00 1.00 C ATOM 394 O TYR A 27 0.833 6.076 2.505 1.00 1.00 O ATOM 395 CB TYR A 27 1.911 7.296 4.790 1.00 1.00 C ATOM 396 CG TYR A 27 1.292 6.224 5.660 1.00 1.00 C ATOM 397 CD1 TYR A 27 2.087 5.364 6.407 1.00 1.00 C ATOM 398 CD2 TYR A 27 -0.087 6.073 5.734 1.00 1.00 C ATOM 399 CE1 TYR A 27 1.526 4.383 7.203 1.00 1.00 C ATOM 400 CE2 TYR A 27 -0.656 5.095 6.527 1.00 1.00 C ATOM 401 CZ TYR A 27 0.154 4.253 7.259 1.00 1.00 C ATOM 402 OH TYR A 27 -0.409 3.278 8.050 1.00 1.00 O ATOM 403 OXT TYR A 27 2.565 4.720 2.434 1.00 1.00 O ATOM 0 H TYR A 27 4.363 7.886 2.859 1.00 1.00 H new ATOM 0 HA TYR A 27 3.638 6.206 4.121 1.00 1.00 H new ATOM 0 HB2 TYR A 27 2.501 7.964 5.417 1.00 1.00 H new ATOM 0 HB3 TYR A 27 1.116 7.895 4.346 1.00 1.00 H new ATOM 0 HD1 TYR A 27 3.162 5.464 6.365 1.00 1.00 H new ATOM 0 HD2 TYR A 27 -0.725 6.731 5.162 1.00 1.00 H new ATOM 0 HE1 TYR A 27 2.158 3.722 7.778 1.00 1.00 H new ATOM 0 HE2 TYR A 27 -1.730 4.991 6.573 1.00 1.00 H new ATOM 0 HH TYR A 27 -1.385 3.322 7.978 1.00 1.00 H new TER 413 TYR A 27