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+ -138:sc= -2.16 (180deg=-5.27!) USER MOD Single : A 4 TYR OH : rot 180:sc= -3.5! USER MOD Single : A 9 GLN : amide:sc= -0.0241 X(o=-0.024,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= -0.0113 X(o=-0.011,f=0) USER MOD Single : A 13 ASN : amide:sc= -0.147 X(o=-0.15,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= -2.1 K(o=-2.1,f=-0.71) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.459 7.306 -1.180 1.00 1.00 N ATOM 2 CA ASP A 1 -0.939 7.801 -1.039 1.00 1.00 C ATOM 3 C ASP A 1 -1.883 7.099 -2.015 1.00 1.00 C ATOM 4 O ASP A 1 -2.913 6.559 -1.611 1.00 1.00 O ATOM 5 CB ASP A 1 -0.955 9.314 -1.283 1.00 1.00 C ATOM 6 CG ASP A 1 -1.702 10.066 -0.200 1.00 1.00 C ATOM 7 OD1 ASP A 1 -1.086 10.373 0.843 1.00 1.00 O ATOM 8 OD2 ASP A 1 -2.903 10.348 -0.393 1.00 1.00 O ATOM 0 H1 ASP A 1 0.880 7.182 -0.237 1.00 1.00 H new ATOM 0 H2 ASP A 1 0.456 6.394 -1.680 1.00 1.00 H new ATOM 0 H3 ASP A 1 1.019 7.996 -1.721 1.00 1.00 H new ATOM 0 HA ASP A 1 -1.290 7.580 -0.031 1.00 1.00 H new ATOM 0 HB2 ASP A 1 0.070 9.682 -1.336 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -1.417 9.519 -2.249 1.00 1.00 H new ATOM 15 N PRO A 2 -1.546 7.098 -3.317 1.00 1.00 N ATOM 16 CA PRO A 2 -2.370 6.460 -4.342 1.00 1.00 C ATOM 17 C PRO A 2 -2.140 4.954 -4.419 1.00 1.00 C ATOM 18 O PRO A 2 -3.073 4.184 -4.644 1.00 1.00 O ATOM 19 CB PRO A 2 -1.901 7.140 -5.625 1.00 1.00 C ATOM 20 CG PRO A 2 -0.467 7.465 -5.374 1.00 1.00 C ATOM 21 CD PRO A 2 -0.336 7.719 -3.893 1.00 1.00 C ATOM 0 HA PRO A 2 -3.436 6.570 -4.144 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -2.014 6.482 -6.487 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -2.481 8.039 -5.832 1.00 1.00 H new ATOM 0 HG2 PRO A 2 0.177 6.642 -5.685 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -0.162 8.341 -5.946 1.00 1.00 H new ATOM 0 HD2 PRO A 2 0.573 7.272 -3.490 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -0.291 8.786 -3.673 1.00 1.00 H new ATOM 29 N CYS A 3 -0.892 4.541 -4.229 1.00 1.00 N ATOM 30 CA CYS A 3 -0.536 3.127 -4.276 1.00 1.00 C ATOM 31 C CYS A 3 -1.366 2.317 -3.287 1.00 1.00 C ATOM 32 O CYS A 3 -2.083 1.388 -3.668 1.00 1.00 O ATOM 33 CB CYS A 3 0.945 2.951 -3.969 1.00 1.00 C ATOM 34 SG CYS A 3 1.533 1.229 -4.068 1.00 1.00 S ATOM 0 H CYS A 3 -0.108 5.166 -4.041 1.00 1.00 H new ATOM 0 HA CYS A 3 -0.746 2.760 -5.281 1.00 1.00 H new ATOM 0 HB2 CYS A 3 1.523 3.560 -4.664 1.00 1.00 H new ATOM 0 HB3 CYS A 3 1.144 3.334 -2.968 1.00 1.00 H new ATOM 39 N TYR A 4 -1.258 2.674 -2.012 1.00 1.00 N ATOM 40 CA TYR A 4 -1.989 1.982 -0.959 1.00 1.00 C ATOM 41 C TYR A 4 -3.473 1.877 -1.284 1.00 1.00 C ATOM 42 O TYR A 4 -3.985 0.784 -1.519 1.00 1.00 O ATOM 43 CB TYR A 4 -1.797 2.683 0.373 1.00 1.00 C ATOM 44 CG TYR A 4 -2.175 1.823 1.556 1.00 1.00 C ATOM 45 CD1 TYR A 4 -1.789 0.490 1.615 1.00 1.00 C ATOM 46 CD2 TYR A 4 -2.922 2.339 2.606 1.00 1.00 C ATOM 47 CE1 TYR A 4 -2.136 -0.305 2.689 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.272 1.549 3.684 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.877 0.229 3.719 1.00 1.00 C ATOM 50 OH TYR A 4 -3.226 -0.561 4.790 1.00 1.00 O ATOM 0 H TYR A 4 -0.670 3.440 -1.683 1.00 1.00 H new ATOM 0 HA TYR A 4 -1.586 0.972 -0.891 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -0.754 2.986 0.470 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -2.396 3.593 0.387 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -1.208 0.069 0.808 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -3.234 3.373 2.580 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -1.828 -1.340 2.721 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.852 1.964 4.495 1.00 1.00 H new ATOM 0 HH TYR A 4 -3.747 -0.033 5.430 1.00 1.00 H new ATOM 60 N GLU A 5 -4.160 3.017 -1.298 1.00 1.00 N ATOM 61 CA GLU A 5 -5.593 3.048 -1.593 1.00 1.00 C ATOM 62 C GLU A 5 -5.921 2.184 -2.808 1.00 1.00 C ATOM 63 O GLU A 5 -6.852 1.377 -2.772 1.00 1.00 O ATOM 64 CB GLU A 5 -6.062 4.485 -1.828 1.00 1.00 C ATOM 65 CG GLU A 5 -5.183 5.266 -2.791 1.00 1.00 C ATOM 66 CD GLU A 5 -5.784 5.362 -4.180 1.00 1.00 C ATOM 67 OE1 GLU A 5 -6.505 4.425 -4.581 1.00 1.00 O ATOM 68 OE2 GLU A 5 -5.534 6.376 -4.866 1.00 1.00 O ATOM 0 H GLU A 5 -3.749 3.931 -1.109 1.00 1.00 H new ATOM 0 HA GLU A 5 -6.121 2.642 -0.730 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -7.081 4.466 -2.214 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -6.093 5.008 -0.872 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -5.022 6.270 -2.398 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -4.205 4.788 -2.854 1.00 1.00 H new ATOM 75 N VAL A 6 -5.142 2.338 -3.877 1.00 1.00 N ATOM 76 CA VAL A 6 -5.352 1.549 -5.084 1.00 1.00 C ATOM 77 C VAL A 6 -5.371 0.065 -4.732 1.00 1.00 C ATOM 78 O VAL A 6 -6.208 -0.692 -5.223 1.00 1.00 O ATOM 79 CB VAL A 6 -4.257 1.825 -6.138 1.00 1.00 C ATOM 80 CG1 VAL A 6 -4.253 0.756 -7.224 1.00 1.00 C ATOM 81 CG2 VAL A 6 -4.447 3.205 -6.750 1.00 1.00 C ATOM 0 H VAL A 6 -4.366 2.997 -3.930 1.00 1.00 H new ATOM 0 HA VAL A 6 -6.311 1.837 -5.514 1.00 1.00 H new ATOM 0 HB VAL A 6 -3.291 1.794 -5.635 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -3.472 0.978 -7.951 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -4.064 -0.219 -6.774 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -5.221 0.743 -7.725 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -3.668 3.385 -7.491 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -5.424 3.259 -7.231 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -4.386 3.962 -5.968 1.00 1.00 H new ATOM 91 N CYS A 7 -4.452 -0.334 -3.859 1.00 1.00 N ATOM 92 CA CYS A 7 -4.371 -1.715 -3.415 1.00 1.00 C ATOM 93 C CYS A 7 -5.563 -2.048 -2.527 1.00 1.00 C ATOM 94 O CYS A 7 -6.156 -3.120 -2.628 1.00 1.00 O ATOM 95 CB CYS A 7 -3.073 -1.939 -2.646 1.00 1.00 C ATOM 96 SG CYS A 7 -2.309 -3.566 -2.933 1.00 1.00 S ATOM 0 H CYS A 7 -3.753 0.283 -3.446 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.385 -2.368 -4.288 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.361 -1.162 -2.923 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.271 -1.826 -1.580 1.00 1.00 H new ATOM 101 N LEU A 8 -5.909 -1.112 -1.658 1.00 1.00 N ATOM 102 CA LEU A 8 -7.026 -1.283 -0.756 1.00 1.00 C ATOM 103 C LEU A 8 -8.324 -1.445 -1.530 1.00 1.00 C ATOM 104 O LEU A 8 -9.287 -2.024 -1.029 1.00 1.00 O ATOM 105 CB LEU A 8 -7.111 -0.077 0.173 1.00 1.00 C ATOM 106 CG LEU A 8 -5.860 0.187 1.004 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.059 1.399 1.901 1.00 1.00 C ATOM 108 CD2 LEU A 8 -5.499 -1.039 1.829 1.00 1.00 C ATOM 0 H LEU A 8 -5.424 -0.220 -1.562 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.872 -2.187 -0.166 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -7.325 0.809 -0.425 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.955 -0.217 0.849 1.00 1.00 H new ATOM 0 HG LEU A 8 -5.034 0.398 0.325 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.155 1.571 2.486 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.266 2.276 1.287 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.898 1.220 2.573 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.604 -0.832 2.416 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -6.324 -1.282 2.499 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -5.310 -1.882 1.164 1.00 1.00 H new ATOM 120 N GLN A 9 -8.340 -0.937 -2.757 1.00 1.00 N ATOM 121 CA GLN A 9 -9.518 -1.036 -3.605 1.00 1.00 C ATOM 122 C GLN A 9 -9.746 -2.484 -4.040 1.00 1.00 C ATOM 123 O GLN A 9 -9.733 -2.797 -5.230 1.00 1.00 O ATOM 124 CB GLN A 9 -9.369 -0.134 -4.833 1.00 1.00 C ATOM 125 CG GLN A 9 -10.001 1.238 -4.659 1.00 1.00 C ATOM 126 CD GLN A 9 -11.061 1.530 -5.703 1.00 1.00 C ATOM 127 OE1 GLN A 9 -10.957 2.499 -6.456 1.00 1.00 O ATOM 128 NE2 GLN A 9 -12.089 0.691 -5.753 1.00 1.00 N ATOM 0 H GLN A 9 -7.551 -0.453 -3.185 1.00 1.00 H new ATOM 0 HA GLN A 9 -10.383 -0.705 -3.030 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -8.309 -0.011 -5.057 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.822 -0.627 -5.693 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.446 1.305 -3.666 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.224 2.001 -4.712 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -12.134 -0.099 -5.109 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -12.833 0.837 -6.435 1.00 1.00 H new ATOM 137 N GLN A 10 -9.954 -3.362 -3.061 1.00 1.00 N ATOM 138 CA GLN A 10 -10.186 -4.771 -3.322 1.00 1.00 C ATOM 139 C GLN A 10 -8.962 -5.421 -3.954 1.00 1.00 C ATOM 140 O GLN A 10 -9.086 -6.246 -4.860 1.00 1.00 O ATOM 141 CB GLN A 10 -11.406 -4.942 -4.223 1.00 1.00 C ATOM 142 CG GLN A 10 -12.711 -5.064 -3.454 1.00 1.00 C ATOM 143 CD GLN A 10 -13.606 -6.164 -3.991 1.00 1.00 C ATOM 144 OE1 GLN A 10 -13.970 -6.165 -5.166 1.00 1.00 O ATOM 145 NE2 GLN A 10 -13.965 -7.108 -3.129 1.00 1.00 N ATOM 0 H GLN A 10 -9.965 -3.114 -2.072 1.00 1.00 H new ATOM 0 HA GLN A 10 -10.375 -5.269 -2.371 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -11.470 -4.091 -4.901 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -11.272 -5.831 -4.840 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -12.492 -5.259 -2.404 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -13.244 -4.114 -3.497 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -13.639 -7.067 -2.163 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -14.566 -7.874 -3.433 1.00 1.00 H new ATOM 154 N HIS A 11 -7.776 -5.053 -3.470 1.00 1.00 N ATOM 155 CA HIS A 11 -6.539 -5.623 -4.004 1.00 1.00 C ATOM 156 C HIS A 11 -5.703 -6.269 -2.900 1.00 1.00 C ATOM 157 O HIS A 11 -5.618 -7.495 -2.815 1.00 1.00 O ATOM 158 CB HIS A 11 -5.718 -4.557 -4.734 1.00 1.00 C ATOM 159 CG HIS A 11 -5.142 -5.031 -6.032 1.00 1.00 C ATOM 160 ND1 HIS A 11 -3.786 -5.071 -6.284 1.00 1.00 N ATOM 161 CD2 HIS A 11 -5.744 -5.488 -7.156 1.00 1.00 C ATOM 162 CE1 HIS A 11 -3.580 -5.530 -7.505 1.00 1.00 C ATOM 163 NE2 HIS A 11 -4.752 -5.791 -8.055 1.00 1.00 N ATOM 0 H HIS A 11 -7.645 -4.373 -2.721 1.00 1.00 H new ATOM 0 HA HIS A 11 -6.817 -6.398 -4.718 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -6.350 -3.689 -4.922 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.907 -4.227 -4.085 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -6.807 -5.594 -7.315 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -2.617 -5.668 -7.974 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -4.897 -6.158 -8.996 1.00 1.00 H new ATOM 172 N GLY A 12 -5.083 -5.446 -2.058 1.00 1.00 N ATOM 173 CA GLY A 12 -4.264 -5.974 -0.981 1.00 1.00 C ATOM 174 C GLY A 12 -3.982 -4.953 0.104 1.00 1.00 C ATOM 175 O GLY A 12 -4.008 -3.747 -0.144 1.00 1.00 O ATOM 0 H GLY A 12 -5.133 -4.428 -2.102 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -4.765 -6.836 -0.540 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -3.319 -6.330 -1.392 1.00 1.00 H new ATOM 179 N ASN A 13 -3.714 -5.441 1.312 1.00 1.00 N ATOM 180 CA ASN A 13 -3.428 -4.579 2.446 1.00 1.00 C ATOM 181 C ASN A 13 -1.948 -4.214 2.504 1.00 1.00 C ATOM 182 O ASN A 13 -1.207 -4.406 1.540 1.00 1.00 O ATOM 183 CB ASN A 13 -3.832 -5.286 3.739 1.00 1.00 C ATOM 184 CG ASN A 13 -5.257 -5.801 3.698 1.00 1.00 C ATOM 185 OD1 ASN A 13 -6.188 -5.124 4.134 1.00 1.00 O ATOM 186 ND2 ASN A 13 -5.435 -7.008 3.171 1.00 1.00 N ATOM 0 H ASN A 13 -3.690 -6.438 1.528 1.00 1.00 H new ATOM 0 HA ASN A 13 -4.001 -3.659 2.329 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -3.153 -6.119 3.921 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -3.722 -4.596 4.576 1.00 1.00 H new ATOM 0 HD21 ASN A 13 -6.372 -7.407 3.116 1.00 1.00 H new ATOM 0 HD22 ASN A 13 -4.635 -7.535 2.821 1.00 1.00 H new ATOM 193 N VAL A 14 -1.530 -3.692 3.652 1.00 1.00 N ATOM 194 CA VAL A 14 -0.147 -3.298 3.872 1.00 1.00 C ATOM 195 C VAL A 14 0.812 -4.457 3.561 1.00 1.00 C ATOM 196 O VAL A 14 1.231 -4.626 2.418 1.00 1.00 O ATOM 197 CB VAL A 14 0.038 -2.818 5.332 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.511 -2.693 5.707 1.00 1.00 C ATOM 199 CG2 VAL A 14 -0.682 -1.496 5.549 1.00 1.00 C ATOM 0 H VAL A 14 -2.140 -3.531 4.453 1.00 1.00 H new ATOM 0 HA VAL A 14 0.090 -2.477 3.195 1.00 1.00 H new ATOM 0 HB VAL A 14 -0.401 -3.573 5.985 1.00 1.00 H new ATOM 0 HG11 VAL A 14 1.596 -2.354 6.739 1.00 1.00 H new ATOM 0 HG12 VAL A 14 1.997 -3.663 5.603 1.00 1.00 H new ATOM 0 HG13 VAL A 14 1.995 -1.973 5.047 1.00 1.00 H new ATOM 0 HG21 VAL A 14 -0.543 -1.171 6.580 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.274 -0.744 4.873 1.00 1.00 H new ATOM 0 HG23 VAL A 14 -1.746 -1.624 5.349 1.00 1.00 H new ATOM 209 N LYS A 15 1.143 -5.246 4.589 1.00 1.00 N ATOM 210 CA LYS A 15 2.046 -6.399 4.470 1.00 1.00 C ATOM 211 C LYS A 15 2.748 -6.494 3.108 1.00 1.00 C ATOM 212 O LYS A 15 3.891 -6.063 2.960 1.00 1.00 O ATOM 213 CB LYS A 15 1.280 -7.689 4.755 1.00 1.00 C ATOM 214 CG LYS A 15 0.716 -7.763 6.164 1.00 1.00 C ATOM 215 CD LYS A 15 -0.521 -8.647 6.226 1.00 1.00 C ATOM 216 CE LYS A 15 -1.698 -7.919 6.857 1.00 1.00 C ATOM 217 NZ LYS A 15 -2.467 -8.799 7.781 1.00 1.00 N ATOM 0 H LYS A 15 0.790 -5.102 5.535 1.00 1.00 H new ATOM 0 HA LYS A 15 2.833 -6.253 5.210 1.00 1.00 H new ATOM 0 HB2 LYS A 15 0.462 -7.782 4.040 1.00 1.00 H new ATOM 0 HB3 LYS A 15 1.943 -8.539 4.593 1.00 1.00 H new ATOM 0 HG2 LYS A 15 1.476 -8.152 6.841 1.00 1.00 H new ATOM 0 HG3 LYS A 15 0.465 -6.760 6.509 1.00 1.00 H new ATOM 0 HD2 LYS A 15 -0.789 -8.970 5.220 1.00 1.00 H new ATOM 0 HD3 LYS A 15 -0.298 -9.546 6.801 1.00 1.00 H new ATOM 0 HE2 LYS A 15 -1.335 -7.048 7.403 1.00 1.00 H new ATOM 0 HE3 LYS A 15 -2.359 -7.551 6.073 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 -3.260 -8.265 8.190 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 -2.835 -9.617 7.255 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 -1.843 -9.130 8.544 1.00 1.00 H new ATOM 231 N GLU A 16 2.067 -7.086 2.129 1.00 1.00 N ATOM 232 CA GLU A 16 2.634 -7.267 0.794 1.00 1.00 C ATOM 233 C GLU A 16 2.774 -5.950 0.032 1.00 1.00 C ATOM 234 O GLU A 16 3.883 -5.450 -0.160 1.00 1.00 O ATOM 235 CB GLU A 16 1.774 -8.242 -0.012 1.00 1.00 C ATOM 236 CG GLU A 16 2.292 -9.671 0.011 1.00 1.00 C ATOM 237 CD GLU A 16 1.970 -10.429 -1.262 1.00 1.00 C ATOM 238 OE1 GLU A 16 2.030 -9.816 -2.349 1.00 1.00 O ATOM 239 OE2 GLU A 16 1.659 -11.635 -1.172 1.00 1.00 O ATOM 0 H GLU A 16 1.120 -7.449 2.235 1.00 1.00 H new ATOM 0 HA GLU A 16 3.637 -7.674 0.925 1.00 1.00 H new ATOM 0 HB2 GLU A 16 0.757 -8.226 0.380 1.00 1.00 H new ATOM 0 HB3 GLU A 16 1.722 -7.899 -1.045 1.00 1.00 H new ATOM 0 HG2 GLU A 16 3.372 -9.660 0.159 1.00 1.00 H new ATOM 0 HG3 GLU A 16 1.859 -10.197 0.862 1.00 1.00 H new ATOM 246 N CYS A 17 1.646 -5.409 -0.422 1.00 1.00 N ATOM 247 CA CYS A 17 1.635 -4.165 -1.193 1.00 1.00 C ATOM 248 C CYS A 17 2.589 -3.125 -0.615 1.00 1.00 C ATOM 249 O CYS A 17 3.158 -2.317 -1.349 1.00 1.00 O ATOM 250 CB CYS A 17 0.218 -3.595 -1.260 1.00 1.00 C ATOM 251 SG CYS A 17 -0.321 -3.162 -2.944 1.00 1.00 S ATOM 0 H CYS A 17 0.722 -5.814 -0.269 1.00 1.00 H new ATOM 0 HA CYS A 17 1.978 -4.404 -2.200 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.477 -4.324 -0.842 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.164 -2.706 -0.631 1.00 1.00 H new ATOM 256 N GLU A 18 2.763 -3.150 0.698 1.00 1.00 N ATOM 257 CA GLU A 18 3.654 -2.205 1.360 1.00 1.00 C ATOM 258 C GLU A 18 5.104 -2.478 0.980 1.00 1.00 C ATOM 259 O GLU A 18 5.801 -1.596 0.478 1.00 1.00 O ATOM 260 CB GLU A 18 3.483 -2.282 2.877 1.00 1.00 C ATOM 261 CG GLU A 18 4.402 -1.344 3.644 1.00 1.00 C ATOM 262 CD GLU A 18 3.826 -0.931 4.984 1.00 1.00 C ATOM 263 OE1 GLU A 18 2.912 -0.080 5.001 1.00 1.00 O ATOM 264 OE2 GLU A 18 4.290 -1.458 6.017 1.00 1.00 O ATOM 0 H GLU A 18 2.302 -3.810 1.325 1.00 1.00 H new ATOM 0 HA GLU A 18 3.392 -1.200 1.029 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.448 -2.050 3.129 1.00 1.00 H new ATOM 0 HB3 GLU A 18 3.669 -3.305 3.203 1.00 1.00 H new ATOM 0 HG2 GLU A 18 5.364 -1.832 3.801 1.00 1.00 H new ATOM 0 HG3 GLU A 18 4.590 -0.454 3.044 1.00 1.00 H new ATOM 271 N GLU A 19 5.551 -3.705 1.218 1.00 1.00 N ATOM 272 CA GLU A 19 6.918 -4.092 0.894 1.00 1.00 C ATOM 273 C GLU A 19 7.118 -4.170 -0.618 1.00 1.00 C ATOM 274 O GLU A 19 8.243 -4.079 -1.110 1.00 1.00 O ATOM 275 CB GLU A 19 7.257 -5.439 1.536 1.00 1.00 C ATOM 276 CG GLU A 19 6.429 -6.596 0.999 1.00 1.00 C ATOM 277 CD GLU A 19 6.986 -7.948 1.402 1.00 1.00 C ATOM 278 OE1 GLU A 19 8.080 -8.307 0.920 1.00 1.00 O ATOM 279 OE2 GLU A 19 6.326 -8.647 2.199 1.00 1.00 O ATOM 0 H GLU A 19 4.988 -4.447 1.633 1.00 1.00 H new ATOM 0 HA GLU A 19 7.588 -3.330 1.292 1.00 1.00 H new ATOM 0 HB2 GLU A 19 8.313 -5.653 1.374 1.00 1.00 H new ATOM 0 HB3 GLU A 19 7.108 -5.366 2.613 1.00 1.00 H new ATOM 0 HG2 GLU A 19 5.406 -6.505 1.363 1.00 1.00 H new ATOM 0 HG3 GLU A 19 6.387 -6.534 -0.088 1.00 1.00 H new ATOM 286 N ALA A 20 6.020 -4.337 -1.351 1.00 1.00 N ATOM 287 CA ALA A 20 6.078 -4.425 -2.804 1.00 1.00 C ATOM 288 C ALA A 20 6.046 -3.040 -3.442 1.00 1.00 C ATOM 289 O ALA A 20 6.571 -2.840 -4.537 1.00 1.00 O ATOM 290 CB ALA A 20 4.931 -5.276 -3.327 1.00 1.00 C ATOM 0 H ALA A 20 5.081 -4.414 -0.961 1.00 1.00 H new ATOM 0 HA ALA A 20 7.021 -4.898 -3.076 1.00 1.00 H new ATOM 0 HB1 ALA A 20 4.987 -5.333 -4.414 1.00 1.00 H new ATOM 0 HB2 ALA A 20 5.001 -6.279 -2.907 1.00 1.00 H new ATOM 0 HB3 ALA A 20 3.982 -4.826 -3.035 1.00 1.00 H new ATOM 296 N CYS A 21 5.425 -2.086 -2.753 1.00 1.00 N ATOM 297 CA CYS A 21 5.327 -0.722 -3.260 1.00 1.00 C ATOM 298 C CYS A 21 6.473 0.140 -2.738 1.00 1.00 C ATOM 299 O CYS A 21 6.926 1.060 -3.418 1.00 1.00 O ATOM 300 CB CYS A 21 3.984 -0.102 -2.865 1.00 1.00 C ATOM 301 SG CYS A 21 3.542 1.387 -3.818 1.00 1.00 S ATOM 0 H CYS A 21 4.984 -2.232 -1.845 1.00 1.00 H new ATOM 0 HA CYS A 21 5.395 -0.762 -4.347 1.00 1.00 H new ATOM 0 HB2 CYS A 21 3.200 -0.848 -2.993 1.00 1.00 H new ATOM 0 HB3 CYS A 21 4.011 0.153 -1.806 1.00 1.00 H new ATOM 306 N LYS A 22 6.941 -0.171 -1.528 1.00 1.00 N ATOM 307 CA LYS A 22 8.040 0.565 -0.904 1.00 1.00 C ATOM 308 C LYS A 22 7.939 2.065 -1.167 1.00 1.00 C ATOM 309 O LYS A 22 8.932 2.722 -1.477 1.00 1.00 O ATOM 310 CB LYS A 22 9.378 0.026 -1.405 1.00 1.00 C ATOM 311 CG LYS A 22 9.564 -1.458 -1.134 1.00 1.00 C ATOM 312 CD LYS A 22 9.265 -1.802 0.317 1.00 1.00 C ATOM 313 CE LYS A 22 10.264 -1.154 1.263 1.00 1.00 C ATOM 314 NZ LYS A 22 9.598 -0.569 2.459 1.00 1.00 N ATOM 0 H LYS A 22 6.573 -0.933 -0.958 1.00 1.00 H new ATOM 0 HA LYS A 22 7.972 0.418 0.174 1.00 1.00 H new ATOM 0 HB2 LYS A 22 9.456 0.206 -2.477 1.00 1.00 H new ATOM 0 HB3 LYS A 22 10.187 0.580 -0.929 1.00 1.00 H new ATOM 0 HG2 LYS A 22 8.908 -2.033 -1.788 1.00 1.00 H new ATOM 0 HG3 LYS A 22 10.587 -1.747 -1.374 1.00 1.00 H new ATOM 0 HD2 LYS A 22 8.257 -1.472 0.570 1.00 1.00 H new ATOM 0 HD3 LYS A 22 9.288 -2.884 0.447 1.00 1.00 H new ATOM 0 HE2 LYS A 22 10.996 -1.896 1.582 1.00 1.00 H new ATOM 0 HE3 LYS A 22 10.811 -0.374 0.734 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 10.313 -0.137 3.078 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 8.918 0.157 2.157 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 9.097 -1.318 2.978 1.00 1.00 H new ATOM 328 N HIS A 23 6.729 2.594 -1.039 1.00 1.00 N ATOM 329 CA HIS A 23 6.482 4.012 -1.258 1.00 1.00 C ATOM 330 C HIS A 23 7.109 4.856 -0.147 1.00 1.00 C ATOM 331 O HIS A 23 6.662 4.815 0.999 1.00 1.00 O ATOM 332 CB HIS A 23 4.976 4.281 -1.327 1.00 1.00 C ATOM 333 CG HIS A 23 4.168 3.510 -0.325 1.00 1.00 C ATOM 334 ND1 HIS A 23 2.833 3.215 -0.507 1.00 1.00 N ATOM 335 CD2 HIS A 23 4.509 2.976 0.873 1.00 1.00 C ATOM 336 CE1 HIS A 23 2.388 2.535 0.535 1.00 1.00 C ATOM 337 NE2 HIS A 23 3.385 2.377 1.385 1.00 1.00 N ATOM 0 H HIS A 23 5.900 2.058 -0.783 1.00 1.00 H new ATOM 0 HA HIS A 23 6.942 4.293 -2.205 1.00 1.00 H new ATOM 0 HB2 HIS A 23 4.801 5.346 -1.176 1.00 1.00 H new ATOM 0 HB3 HIS A 23 4.620 4.038 -2.328 1.00 1.00 H new ATOM 0 HD2 HIS A 23 5.483 3.015 1.338 1.00 1.00 H new ATOM 0 HE1 HIS A 23 1.380 2.171 0.668 1.00 1.00 H new ATOM 0 HE2 HIS A 23 3.329 1.888 2.279 1.00 1.00 H new ATOM 346 N PRO A 24 8.157 5.637 -0.468 1.00 1.00 N ATOM 347 CA PRO A 24 8.833 6.485 0.517 1.00 1.00 C ATOM 348 C PRO A 24 8.032 7.735 0.850 1.00 1.00 C ATOM 349 O PRO A 24 8.158 8.768 0.193 1.00 1.00 O ATOM 350 CB PRO A 24 10.142 6.852 -0.179 1.00 1.00 C ATOM 351 CG PRO A 24 9.810 6.831 -1.631 1.00 1.00 C ATOM 352 CD PRO A 24 8.766 5.758 -1.808 1.00 1.00 C ATOM 0 HA PRO A 24 8.970 5.978 1.472 1.00 1.00 H new ATOM 0 HB2 PRO A 24 10.496 7.835 0.133 1.00 1.00 H new ATOM 0 HB3 PRO A 24 10.931 6.139 0.058 1.00 1.00 H new ATOM 0 HG2 PRO A 24 9.432 7.800 -1.958 1.00 1.00 H new ATOM 0 HG3 PRO A 24 10.695 6.616 -2.230 1.00 1.00 H new ATOM 0 HD2 PRO A 24 8.028 6.038 -2.559 1.00 1.00 H new ATOM 0 HD3 PRO A 24 9.210 4.817 -2.132 1.00 1.00 H new ATOM 360 N VAL A 25 7.217 7.625 1.886 1.00 1.00 N ATOM 361 CA VAL A 25 6.391 8.722 2.343 1.00 1.00 C ATOM 362 C VAL A 25 6.355 8.731 3.867 1.00 1.00 C ATOM 363 O VAL A 25 7.197 8.107 4.512 1.00 1.00 O ATOM 364 CB VAL A 25 4.960 8.627 1.755 1.00 1.00 C ATOM 365 CG1 VAL A 25 4.055 7.759 2.620 1.00 1.00 C ATOM 366 CG2 VAL A 25 4.363 10.015 1.563 1.00 1.00 C ATOM 0 H VAL A 25 7.112 6.770 2.432 1.00 1.00 H new ATOM 0 HA VAL A 25 6.824 9.659 1.992 1.00 1.00 H new ATOM 0 HB VAL A 25 5.035 8.148 0.779 1.00 1.00 H new ATOM 0 HG11 VAL A 25 3.060 7.716 2.177 1.00 1.00 H new ATOM 0 HG12 VAL A 25 4.468 6.752 2.683 1.00 1.00 H new ATOM 0 HG13 VAL A 25 3.988 8.187 3.620 1.00 1.00 H new ATOM 0 HG21 VAL A 25 3.359 9.925 1.149 1.00 1.00 H new ATOM 0 HG22 VAL A 25 4.315 10.527 2.524 1.00 1.00 H new ATOM 0 HG23 VAL A 25 4.988 10.588 0.878 1.00 1.00 H new ATOM 376 N GLU A 26 5.386 9.423 4.445 1.00 1.00 N ATOM 377 CA GLU A 26 5.266 9.482 5.895 1.00 1.00 C ATOM 378 C GLU A 26 4.773 8.146 6.454 1.00 1.00 C ATOM 379 O GLU A 26 3.794 8.101 7.200 1.00 1.00 O ATOM 380 CB GLU A 26 4.312 10.606 6.303 1.00 1.00 C ATOM 381 CG GLU A 26 4.707 11.301 7.596 1.00 1.00 C ATOM 382 CD GLU A 26 3.614 12.207 8.127 1.00 1.00 C ATOM 383 OE1 GLU A 26 2.466 11.735 8.267 1.00 1.00 O ATOM 384 OE2 GLU A 26 3.905 13.390 8.403 1.00 1.00 O ATOM 0 H GLU A 26 4.675 9.949 3.937 1.00 1.00 H new ATOM 0 HA GLU A 26 6.253 9.687 6.311 1.00 1.00 H new ATOM 0 HB2 GLU A 26 4.270 11.344 5.502 1.00 1.00 H new ATOM 0 HB3 GLU A 26 3.308 10.197 6.413 1.00 1.00 H new ATOM 0 HG2 GLU A 26 4.949 10.551 8.348 1.00 1.00 H new ATOM 0 HG3 GLU A 26 5.610 11.887 7.428 1.00 1.00 H new ATOM 391 N TYR A 27 5.452 7.056 6.089 1.00 1.00 N ATOM 392 CA TYR A 27 5.069 5.730 6.560 1.00 1.00 C ATOM 393 C TYR A 27 6.057 4.674 6.075 1.00 1.00 C ATOM 394 O TYR A 27 6.828 4.158 6.911 1.00 1.00 O ATOM 395 CB TYR A 27 3.657 5.385 6.081 1.00 1.00 C ATOM 396 CG TYR A 27 3.100 4.117 6.689 1.00 1.00 C ATOM 397 CD1 TYR A 27 3.296 3.822 8.033 1.00 1.00 C ATOM 398 CD2 TYR A 27 2.377 3.215 5.919 1.00 1.00 C ATOM 399 CE1 TYR A 27 2.788 2.665 8.591 1.00 1.00 C ATOM 400 CE2 TYR A 27 1.865 2.055 6.470 1.00 1.00 C ATOM 401 CZ TYR A 27 2.073 1.785 7.806 1.00 1.00 C ATOM 402 OH TYR A 27 1.565 0.632 8.359 1.00 1.00 O ATOM 403 OXT TYR A 27 6.049 4.371 4.863 1.00 1.00 O ATOM 0 H TYR A 27 6.264 7.068 5.472 1.00 1.00 H new ATOM 0 HA TYR A 27 5.083 5.740 7.650 1.00 1.00 H new ATOM 0 HB2 TYR A 27 2.990 6.214 6.318 1.00 1.00 H new ATOM 0 HB3 TYR A 27 3.666 5.283 4.996 1.00 1.00 H new ATOM 0 HD1 TYR A 27 3.855 4.509 8.651 1.00 1.00 H new ATOM 0 HD2 TYR A 27 2.212 3.423 4.872 1.00 1.00 H new ATOM 0 HE1 TYR A 27 2.950 2.451 9.637 1.00 1.00 H new ATOM 0 HE2 TYR A 27 1.305 1.364 5.857 1.00 1.00 H new ATOM 0 HH TYR A 27 1.087 0.123 7.672 1.00 1.00 H new TER 413 TYR A 27