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+ -148:sc=-0.000216 (180deg=-0.471) USER MOD Single : A 4 TYR OH : rot 110:sc= -3.04! USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 10 GLN : amide:sc=-0.00567 K(o=-0.0057,f=-1.2) USER MOD Single : A 11 HIS : no HD1:sc= -0.266 X(o=-0.27,f=-0.59) 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 88:sc= -0.486! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -5.833 9.334 -2.786 1.00 1.00 N ATOM 2 CA ASP A 1 -5.783 7.881 -3.098 1.00 1.00 C ATOM 3 C ASP A 1 -4.493 7.517 -3.829 1.00 1.00 C ATOM 4 O ASP A 1 -4.484 7.368 -5.051 1.00 1.00 O ATOM 5 CB ASP A 1 -6.997 7.526 -3.959 1.00 1.00 C ATOM 6 CG ASP A 1 -7.526 6.136 -3.667 1.00 1.00 C ATOM 7 OD1 ASP A 1 -6.924 5.157 -4.156 1.00 1.00 O ATOM 8 OD2 ASP A 1 -8.541 6.026 -2.948 1.00 1.00 O ATOM 0 H1 ASP A 1 -6.354 9.481 -1.898 1.00 1.00 H new ATOM 0 H2 ASP A 1 -4.865 9.701 -2.684 1.00 1.00 H new ATOM 0 H3 ASP A 1 -6.314 9.838 -3.558 1.00 1.00 H new ATOM 0 HA ASP A 1 -5.803 7.314 -2.167 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -7.788 8.256 -3.786 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -6.725 7.594 -5.012 1.00 1.00 H new ATOM 15 N PRO A 2 -3.382 7.369 -3.087 1.00 1.00 N ATOM 16 CA PRO A 2 -2.088 7.023 -3.662 1.00 1.00 C ATOM 17 C PRO A 2 -1.908 5.514 -3.813 1.00 1.00 C ATOM 18 O PRO A 2 -2.884 4.766 -3.865 1.00 1.00 O ATOM 19 CB PRO A 2 -1.111 7.590 -2.635 1.00 1.00 C ATOM 20 CG PRO A 2 -1.819 7.457 -1.329 1.00 1.00 C ATOM 21 CD PRO A 2 -3.299 7.528 -1.624 1.00 1.00 C ATOM 0 HA PRO A 2 -1.953 7.418 -4.669 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -0.171 7.038 -2.635 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -0.869 8.631 -2.851 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -1.566 6.513 -0.847 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -1.523 8.253 -0.646 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -3.847 6.741 -1.106 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -3.725 8.478 -1.302 1.00 1.00 H new ATOM 29 N CYS A 3 -0.657 5.075 -3.886 1.00 1.00 N ATOM 30 CA CYS A 3 -0.344 3.657 -4.037 1.00 1.00 C ATOM 31 C CYS A 3 -1.076 2.806 -3.005 1.00 1.00 C ATOM 32 O CYS A 3 -1.759 1.841 -3.350 1.00 1.00 O ATOM 33 CB CYS A 3 1.155 3.434 -3.909 1.00 1.00 C ATOM 34 SG CYS A 3 1.707 1.763 -4.387 1.00 1.00 S ATOM 0 H CYS A 3 0.161 5.683 -3.843 1.00 1.00 H new ATOM 0 HA CYS A 3 -0.678 3.351 -5.029 1.00 1.00 H new ATOM 0 HB2 CYS A 3 1.674 4.166 -4.527 1.00 1.00 H new ATOM 0 HB3 CYS A 3 1.452 3.621 -2.877 1.00 1.00 H new ATOM 39 N TYR A 4 -0.919 3.167 -1.737 1.00 1.00 N ATOM 40 CA TYR A 4 -1.552 2.433 -0.649 1.00 1.00 C ATOM 41 C TYR A 4 -3.055 2.294 -0.862 1.00 1.00 C ATOM 42 O TYR A 4 -3.552 1.199 -1.116 1.00 1.00 O ATOM 43 CB TYR A 4 -1.271 3.109 0.681 1.00 1.00 C ATOM 44 CG TYR A 4 -1.454 2.194 1.868 1.00 1.00 C ATOM 45 CD1 TYR A 4 -0.523 1.204 2.152 1.00 1.00 C ATOM 46 CD2 TYR A 4 -2.559 2.315 2.700 1.00 1.00 C ATOM 47 CE1 TYR A 4 -0.686 0.360 3.232 1.00 1.00 C ATOM 48 CE2 TYR A 4 -2.729 1.475 3.783 1.00 1.00 C ATOM 49 CZ TYR A 4 -1.790 0.500 4.044 1.00 1.00 C ATOM 50 OH TYR A 4 -1.959 -0.338 5.121 1.00 1.00 O ATOM 0 H TYR A 4 -0.358 3.964 -1.437 1.00 1.00 H new ATOM 0 HA TYR A 4 -1.124 1.431 -0.637 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -0.249 3.489 0.678 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -1.931 3.970 0.790 1.00 1.00 H new ATOM 0 HD1 TYR A 4 0.344 1.092 1.517 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -3.297 3.077 2.497 1.00 1.00 H new ATOM 0 HE1 TYR A 4 0.047 -0.405 3.439 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.593 1.581 4.422 1.00 1.00 H new ATOM 0 HH TYR A 4 -1.829 0.166 5.951 1.00 1.00 H new ATOM 60 N GLU A 5 -3.775 3.408 -0.759 1.00 1.00 N ATOM 61 CA GLU A 5 -5.227 3.400 -0.942 1.00 1.00 C ATOM 62 C GLU A 5 -5.609 2.695 -2.239 1.00 1.00 C ATOM 63 O GLU A 5 -6.466 1.812 -2.241 1.00 1.00 O ATOM 64 CB GLU A 5 -5.773 4.829 -0.939 1.00 1.00 C ATOM 65 CG GLU A 5 -7.163 4.945 -0.336 1.00 1.00 C ATOM 66 CD GLU A 5 -7.371 6.251 0.405 1.00 1.00 C ATOM 67 OE1 GLU A 5 -6.599 6.529 1.348 1.00 1.00 O ATOM 68 OE2 GLU A 5 -8.306 6.996 0.045 1.00 1.00 O ATOM 0 H GLU A 5 -3.380 4.325 -0.551 1.00 1.00 H new ATOM 0 HA GLU A 5 -5.669 2.851 -0.110 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -5.089 5.470 -0.382 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -5.797 5.202 -1.963 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -7.907 4.859 -1.128 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -7.328 4.113 0.349 1.00 1.00 H new ATOM 75 N VAL A 6 -4.955 3.069 -3.339 1.00 1.00 N ATOM 76 CA VAL A 6 -5.225 2.442 -4.626 1.00 1.00 C ATOM 77 C VAL A 6 -5.152 0.927 -4.475 1.00 1.00 C ATOM 78 O VAL A 6 -5.935 0.185 -5.068 1.00 1.00 O ATOM 79 CB VAL A 6 -4.222 2.917 -5.697 1.00 1.00 C ATOM 80 CG1 VAL A 6 -4.290 2.042 -6.943 1.00 1.00 C ATOM 81 CG2 VAL A 6 -4.476 4.374 -6.051 1.00 1.00 C ATOM 0 H VAL A 6 -4.241 3.797 -3.362 1.00 1.00 H new ATOM 0 HA VAL A 6 -6.224 2.731 -4.952 1.00 1.00 H new ATOM 0 HB VAL A 6 -3.218 2.828 -5.282 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -3.572 2.402 -7.680 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -4.053 1.012 -6.678 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -5.294 2.086 -7.364 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -3.760 4.695 -6.808 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -5.488 4.483 -6.440 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -4.362 4.990 -5.159 1.00 1.00 H new ATOM 91 N CYS A 7 -4.215 0.487 -3.643 1.00 1.00 N ATOM 92 CA CYS A 7 -4.035 -0.925 -3.359 1.00 1.00 C ATOM 93 C CYS A 7 -5.204 -1.434 -2.523 1.00 1.00 C ATOM 94 O CYS A 7 -5.874 -2.402 -2.877 1.00 1.00 O ATOM 95 CB CYS A 7 -2.727 -1.126 -2.597 1.00 1.00 C ATOM 96 SG CYS A 7 -1.804 -2.625 -3.050 1.00 1.00 S ATOM 0 H CYS A 7 -3.564 1.098 -3.150 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.997 -1.482 -4.295 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.088 -0.259 -2.764 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -2.946 -1.160 -1.530 1.00 1.00 H new ATOM 101 N LEU A 8 -5.439 -0.752 -1.408 1.00 1.00 N ATOM 102 CA LEU A 8 -6.512 -1.089 -0.494 1.00 1.00 C ATOM 103 C LEU A 8 -7.828 -1.289 -1.232 1.00 1.00 C ATOM 104 O LEU A 8 -8.679 -2.067 -0.802 1.00 1.00 O ATOM 105 CB LEU A 8 -6.648 0.032 0.532 1.00 1.00 C ATOM 106 CG LEU A 8 -5.404 0.286 1.379 1.00 1.00 C ATOM 107 CD1 LEU A 8 -5.646 1.429 2.355 1.00 1.00 C ATOM 108 CD2 LEU A 8 -4.992 -0.980 2.120 1.00 1.00 C ATOM 0 H LEU A 8 -4.885 0.053 -1.116 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.272 -2.028 0.004 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -6.908 0.953 0.010 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.480 -0.203 1.196 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.588 0.572 0.715 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -4.748 1.595 2.950 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -5.887 2.336 1.801 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.476 1.175 3.014 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.103 -0.779 2.718 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.804 -1.300 2.773 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -4.773 -1.768 1.400 1.00 1.00 H new ATOM 120 N GLN A 9 -7.987 -0.584 -2.345 1.00 1.00 N ATOM 121 CA GLN A 9 -9.201 -0.687 -3.146 1.00 1.00 C ATOM 122 C GLN A 9 -9.586 -2.150 -3.356 1.00 1.00 C ATOM 123 O GLN A 9 -10.699 -2.559 -3.028 1.00 1.00 O ATOM 124 CB GLN A 9 -9.007 0.007 -4.496 1.00 1.00 C ATOM 125 CG GLN A 9 -10.048 1.076 -4.784 1.00 1.00 C ATOM 126 CD GLN A 9 -9.917 1.656 -6.178 1.00 1.00 C ATOM 127 OE1 GLN A 9 -8.821 1.720 -6.736 1.00 1.00 O ATOM 128 NE2 GLN A 9 -11.037 2.083 -6.749 1.00 1.00 N ATOM 0 H GLN A 9 -7.292 0.065 -2.714 1.00 1.00 H new ATOM 0 HA GLN A 9 -10.009 -0.191 -2.608 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -8.016 0.460 -4.524 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.038 -0.741 -5.288 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -11.044 0.650 -4.664 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.953 1.877 -4.051 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -11.924 2.011 -6.250 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -11.011 2.483 -7.687 1.00 1.00 H new ATOM 137 N GLN A 10 -8.655 -2.932 -3.899 1.00 1.00 N ATOM 138 CA GLN A 10 -8.898 -4.349 -4.145 1.00 1.00 C ATOM 139 C GLN A 10 -7.591 -5.136 -4.235 1.00 1.00 C ATOM 140 O GLN A 10 -7.433 -5.982 -5.117 1.00 1.00 O ATOM 141 CB GLN A 10 -9.694 -4.534 -5.441 1.00 1.00 C ATOM 142 CG GLN A 10 -10.930 -3.656 -5.533 1.00 1.00 C ATOM 143 CD GLN A 10 -11.826 -4.029 -6.698 1.00 1.00 C ATOM 144 OE1 GLN A 10 -11.642 -5.070 -7.329 1.00 1.00 O ATOM 145 NE2 GLN A 10 -12.802 -3.178 -6.989 1.00 1.00 N ATOM 0 H GLN A 10 -7.728 -2.608 -4.176 1.00 1.00 H new ATOM 0 HA GLN A 10 -9.473 -4.733 -3.302 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -9.044 -4.320 -6.289 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -9.995 -5.578 -5.526 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -11.496 -3.734 -4.605 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -10.624 -2.615 -5.634 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -12.917 -2.327 -6.439 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -13.437 -3.375 -7.763 1.00 1.00 H new ATOM 154 N HIS A 11 -6.653 -4.871 -3.326 1.00 1.00 N ATOM 155 CA HIS A 11 -5.377 -5.586 -3.340 1.00 1.00 C ATOM 156 C HIS A 11 -5.033 -6.142 -1.960 1.00 1.00 C ATOM 157 O HIS A 11 -5.308 -7.305 -1.667 1.00 1.00 O ATOM 158 CB HIS A 11 -4.251 -4.680 -3.849 1.00 1.00 C ATOM 159 CG HIS A 11 -3.757 -5.051 -5.213 1.00 1.00 C ATOM 160 ND1 HIS A 11 -3.709 -6.352 -5.668 1.00 1.00 N ATOM 161 CD2 HIS A 11 -3.290 -4.282 -6.226 1.00 1.00 C ATOM 162 CE1 HIS A 11 -3.233 -6.367 -6.901 1.00 1.00 C ATOM 163 NE2 HIS A 11 -2.972 -5.125 -7.262 1.00 1.00 N ATOM 0 H HIS A 11 -6.749 -4.179 -2.583 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.480 -6.429 -4.024 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.605 -3.649 -3.867 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -3.418 -4.719 -3.147 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -3.187 -3.207 -6.220 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -3.083 -7.246 -7.510 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -2.595 -4.838 -8.165 1.00 1.00 H new ATOM 172 N GLY A 12 -4.425 -5.313 -1.115 1.00 1.00 N ATOM 173 CA GLY A 12 -4.054 -5.760 0.215 1.00 1.00 C ATOM 174 C GLY A 12 -4.102 -4.647 1.242 1.00 1.00 C ATOM 175 O GLY A 12 -4.617 -3.563 0.971 1.00 1.00 O ATOM 0 H GLY A 12 -4.184 -4.345 -1.327 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -4.724 -6.563 0.524 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -3.048 -6.178 0.186 1.00 1.00 H new ATOM 179 N ASN A 13 -3.565 -4.920 2.428 1.00 1.00 N ATOM 180 CA ASN A 13 -3.549 -3.941 3.504 1.00 1.00 C ATOM 181 C ASN A 13 -2.175 -3.291 3.633 1.00 1.00 C ATOM 182 O ASN A 13 -1.959 -2.175 3.160 1.00 1.00 O ATOM 183 CB ASN A 13 -3.935 -4.609 4.823 1.00 1.00 C ATOM 184 CG ASN A 13 -5.436 -4.679 5.019 1.00 1.00 C ATOM 185 OD1 ASN A 13 -5.996 -3.993 5.874 1.00 1.00 O ATOM 186 ND2 ASN A 13 -6.097 -5.513 4.224 1.00 1.00 N ATOM 0 H ASN A 13 -3.135 -5.814 2.666 1.00 1.00 H new ATOM 0 HA ASN A 13 -4.274 -3.162 3.267 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -3.520 -5.617 4.851 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -3.489 -4.057 5.650 1.00 1.00 H new ATOM 0 HD21 ASN A 13 -7.109 -5.604 4.309 1.00 1.00 H new ATOM 0 HD22 ASN A 13 -5.592 -6.063 3.529 1.00 1.00 H new ATOM 193 N VAL A 14 -1.251 -3.990 4.287 1.00 1.00 N ATOM 194 CA VAL A 14 0.094 -3.474 4.488 1.00 1.00 C ATOM 195 C VAL A 14 1.149 -4.418 3.903 1.00 1.00 C ATOM 196 O VAL A 14 1.542 -4.269 2.750 1.00 1.00 O ATOM 197 CB VAL A 14 0.366 -3.244 5.990 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.843 -2.973 6.250 1.00 1.00 C ATOM 199 CG2 VAL A 14 -0.489 -2.106 6.521 1.00 1.00 C ATOM 0 H VAL A 14 -1.412 -4.915 4.686 1.00 1.00 H new ATOM 0 HA VAL A 14 0.163 -2.521 3.963 1.00 1.00 H new ATOM 0 HB VAL A 14 0.096 -4.157 6.521 1.00 1.00 H new ATOM 0 HG11 VAL A 14 2.002 -2.815 7.317 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.434 -3.827 5.918 1.00 1.00 H new ATOM 0 HG13 VAL A 14 2.152 -2.083 5.702 1.00 1.00 H new ATOM 0 HG21 VAL A 14 -0.282 -1.960 7.581 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.256 -1.191 5.976 1.00 1.00 H new ATOM 0 HG23 VAL A 14 -1.543 -2.350 6.387 1.00 1.00 H new ATOM 209 N LYS A 15 1.603 -5.377 4.718 1.00 1.00 N ATOM 210 CA LYS A 15 2.626 -6.355 4.322 1.00 1.00 C ATOM 211 C LYS A 15 2.760 -6.514 2.806 1.00 1.00 C ATOM 212 O LYS A 15 3.750 -6.082 2.215 1.00 1.00 O ATOM 213 CB LYS A 15 2.320 -7.712 4.956 1.00 1.00 C ATOM 214 CG LYS A 15 2.155 -7.656 6.467 1.00 1.00 C ATOM 215 CD LYS A 15 0.837 -8.270 6.911 1.00 1.00 C ATOM 216 CE LYS A 15 -0.267 -7.228 6.983 1.00 1.00 C ATOM 217 NZ LYS A 15 -1.200 -7.483 8.117 1.00 1.00 N ATOM 0 H LYS A 15 1.271 -5.498 5.675 1.00 1.00 H new ATOM 0 HA LYS A 15 3.580 -5.970 4.684 1.00 1.00 H new ATOM 0 HB2 LYS A 15 1.408 -8.112 4.514 1.00 1.00 H new ATOM 0 HB3 LYS A 15 3.124 -8.407 4.712 1.00 1.00 H new ATOM 0 HG2 LYS A 15 2.981 -8.184 6.943 1.00 1.00 H new ATOM 0 HG3 LYS A 15 2.204 -6.619 6.800 1.00 1.00 H new ATOM 0 HD2 LYS A 15 0.549 -9.059 6.216 1.00 1.00 H new ATOM 0 HD3 LYS A 15 0.963 -8.737 7.888 1.00 1.00 H new ATOM 0 HE2 LYS A 15 0.175 -6.238 7.093 1.00 1.00 H new ATOM 0 HE3 LYS A 15 -0.826 -7.226 6.047 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 -1.938 -6.750 8.131 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 -1.642 -8.417 8.000 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 -0.672 -7.460 9.013 1.00 1.00 H new ATOM 231 N GLU A 16 1.771 -7.150 2.186 1.00 1.00 N ATOM 232 CA GLU A 16 1.785 -7.385 0.742 1.00 1.00 C ATOM 233 C GLU A 16 2.205 -6.137 -0.037 1.00 1.00 C ATOM 234 O GLU A 16 3.338 -6.039 -0.518 1.00 1.00 O ATOM 235 CB GLU A 16 0.405 -7.852 0.273 1.00 1.00 C ATOM 236 CG GLU A 16 0.332 -9.345 -0.002 1.00 1.00 C ATOM 237 CD GLU A 16 -0.969 -9.961 0.474 1.00 1.00 C ATOM 238 OE1 GLU A 16 -1.140 -10.111 1.702 1.00 1.00 O ATOM 239 OE2 GLU A 16 -1.816 -10.294 -0.381 1.00 1.00 O ATOM 0 H GLU A 16 0.945 -7.514 2.661 1.00 1.00 H new ATOM 0 HA GLU A 16 2.523 -8.163 0.543 1.00 1.00 H new ATOM 0 HB2 GLU A 16 -0.334 -7.594 1.031 1.00 1.00 H new ATOM 0 HB3 GLU A 16 0.135 -7.310 -0.633 1.00 1.00 H new ATOM 0 HG2 GLU A 16 0.443 -9.520 -1.072 1.00 1.00 H new ATOM 0 HG3 GLU A 16 1.167 -9.843 0.490 1.00 1.00 H new ATOM 246 N CYS A 17 1.281 -5.192 -0.170 1.00 1.00 N ATOM 247 CA CYS A 17 1.552 -3.963 -0.905 1.00 1.00 C ATOM 248 C CYS A 17 2.743 -3.204 -0.327 1.00 1.00 C ATOM 249 O CYS A 17 3.300 -2.328 -0.985 1.00 1.00 O ATOM 250 CB CYS A 17 0.319 -3.063 -0.925 1.00 1.00 C ATOM 251 SG CYS A 17 0.096 -2.176 -2.500 1.00 1.00 S ATOM 0 H CYS A 17 0.341 -5.253 0.220 1.00 1.00 H new ATOM 0 HA CYS A 17 1.802 -4.249 -1.927 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.566 -3.668 -0.729 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.395 -2.337 -0.115 1.00 1.00 H new ATOM 256 N GLU A 18 3.139 -3.537 0.898 1.00 1.00 N ATOM 257 CA GLU A 18 4.274 -2.871 1.524 1.00 1.00 C ATOM 258 C GLU A 18 5.536 -3.121 0.714 1.00 1.00 C ATOM 259 O GLU A 18 6.137 -2.190 0.185 1.00 1.00 O ATOM 260 CB GLU A 18 4.464 -3.353 2.966 1.00 1.00 C ATOM 261 CG GLU A 18 4.655 -2.224 3.965 1.00 1.00 C ATOM 262 CD GLU A 18 5.259 -2.698 5.271 1.00 1.00 C ATOM 263 OE1 GLU A 18 6.347 -3.310 5.235 1.00 1.00 O ATOM 264 OE2 GLU A 18 4.644 -2.458 6.332 1.00 1.00 O ATOM 0 H GLU A 18 2.696 -4.256 1.471 1.00 1.00 H new ATOM 0 HA GLU A 18 4.073 -1.800 1.548 1.00 1.00 H new ATOM 0 HB2 GLU A 18 3.597 -3.944 3.260 1.00 1.00 H new ATOM 0 HB3 GLU A 18 5.329 -4.014 3.008 1.00 1.00 H new ATOM 0 HG2 GLU A 18 5.299 -1.461 3.527 1.00 1.00 H new ATOM 0 HG3 GLU A 18 3.692 -1.753 4.164 1.00 1.00 H new ATOM 271 N GLU A 19 5.923 -4.385 0.601 1.00 1.00 N ATOM 272 CA GLU A 19 7.102 -4.742 -0.173 1.00 1.00 C ATOM 273 C GLU A 19 6.826 -4.537 -1.654 1.00 1.00 C ATOM 274 O GLU A 19 7.723 -4.189 -2.421 1.00 1.00 O ATOM 275 CB GLU A 19 7.510 -6.191 0.099 1.00 1.00 C ATOM 276 CG GLU A 19 6.365 -7.181 -0.034 1.00 1.00 C ATOM 277 CD GLU A 19 6.826 -8.544 -0.511 1.00 1.00 C ATOM 278 OE1 GLU A 19 7.180 -8.669 -1.702 1.00 1.00 O ATOM 279 OE2 GLU A 19 6.835 -9.488 0.308 1.00 1.00 O ATOM 0 H GLU A 19 5.441 -5.174 1.032 1.00 1.00 H new ATOM 0 HA GLU A 19 7.927 -4.097 0.128 1.00 1.00 H new ATOM 0 HB2 GLU A 19 8.304 -6.472 -0.593 1.00 1.00 H new ATOM 0 HB3 GLU A 19 7.924 -6.260 1.105 1.00 1.00 H new ATOM 0 HG2 GLU A 19 5.867 -7.287 0.930 1.00 1.00 H new ATOM 0 HG3 GLU A 19 5.627 -6.786 -0.732 1.00 1.00 H new ATOM 286 N ALA A 20 5.570 -4.734 -2.047 1.00 1.00 N ATOM 287 CA ALA A 20 5.178 -4.544 -3.434 1.00 1.00 C ATOM 288 C ALA A 20 5.223 -3.062 -3.789 1.00 1.00 C ATOM 289 O ALA A 20 5.446 -2.694 -4.942 1.00 1.00 O ATOM 290 CB ALA A 20 3.787 -5.112 -3.676 1.00 1.00 C ATOM 0 H ALA A 20 4.814 -5.023 -1.427 1.00 1.00 H new ATOM 0 HA ALA A 20 5.879 -5.078 -4.075 1.00 1.00 H new ATOM 0 HB1 ALA A 20 3.509 -4.961 -4.719 1.00 1.00 H new ATOM 0 HB2 ALA A 20 3.785 -6.178 -3.450 1.00 1.00 H new ATOM 0 HB3 ALA A 20 3.069 -4.604 -3.032 1.00 1.00 H new ATOM 296 N CYS A 21 5.012 -2.217 -2.781 1.00 1.00 N ATOM 297 CA CYS A 21 5.031 -0.776 -2.970 1.00 1.00 C ATOM 298 C CYS A 21 5.701 -0.095 -1.778 1.00 1.00 C ATOM 299 O CYS A 21 5.121 0.790 -1.149 1.00 1.00 O ATOM 300 CB CYS A 21 3.603 -0.257 -3.140 1.00 1.00 C ATOM 301 SG CYS A 21 3.484 1.540 -3.430 1.00 1.00 S ATOM 0 H CYS A 21 4.825 -2.512 -1.823 1.00 1.00 H new ATOM 0 HA CYS A 21 5.603 -0.544 -3.869 1.00 1.00 H new ATOM 0 HB2 CYS A 21 3.137 -0.779 -3.975 1.00 1.00 H new ATOM 0 HB3 CYS A 21 3.030 -0.507 -2.247 1.00 1.00 H new ATOM 306 N LYS A 22 6.922 -0.525 -1.459 1.00 1.00 N ATOM 307 CA LYS A 22 7.663 0.034 -0.330 1.00 1.00 C ATOM 308 C LYS A 22 8.269 1.402 -0.654 1.00 1.00 C ATOM 309 O LYS A 22 9.231 1.826 -0.014 1.00 1.00 O ATOM 310 CB LYS A 22 8.767 -0.930 0.104 1.00 1.00 C ATOM 311 CG LYS A 22 9.630 -1.419 -1.046 1.00 1.00 C ATOM 312 CD LYS A 22 11.002 -1.867 -0.566 1.00 1.00 C ATOM 313 CE LYS A 22 11.156 -3.377 -0.645 1.00 1.00 C ATOM 314 NZ LYS A 22 12.586 -3.787 -0.707 1.00 1.00 N ATOM 0 H LYS A 22 7.418 -1.258 -1.966 1.00 1.00 H new ATOM 0 HA LYS A 22 6.952 0.173 0.484 1.00 1.00 H new ATOM 0 HB2 LYS A 22 9.402 -0.436 0.840 1.00 1.00 H new ATOM 0 HB3 LYS A 22 8.314 -1.789 0.599 1.00 1.00 H new ATOM 0 HG2 LYS A 22 9.131 -2.248 -1.549 1.00 1.00 H new ATOM 0 HG3 LYS A 22 9.743 -0.622 -1.781 1.00 1.00 H new ATOM 0 HD2 LYS A 22 11.773 -1.390 -1.170 1.00 1.00 H new ATOM 0 HD3 LYS A 22 11.154 -1.538 0.462 1.00 1.00 H new ATOM 0 HE2 LYS A 22 10.684 -3.836 0.224 1.00 1.00 H new ATOM 0 HE3 LYS A 22 10.633 -3.750 -1.526 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 12.648 -4.824 -0.760 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 13.030 -3.370 -1.550 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 13.080 -3.454 0.145 1.00 1.00 H new ATOM 328 N HIS A 23 7.701 2.093 -1.637 1.00 1.00 N ATOM 329 CA HIS A 23 8.190 3.413 -2.021 1.00 1.00 C ATOM 330 C HIS A 23 7.741 4.469 -1.011 1.00 1.00 C ATOM 331 O HIS A 23 8.569 5.098 -0.352 1.00 1.00 O ATOM 332 CB HIS A 23 7.693 3.778 -3.422 1.00 1.00 C ATOM 333 CG HIS A 23 8.622 3.353 -4.516 1.00 1.00 C ATOM 334 ND1 HIS A 23 8.478 2.169 -5.209 1.00 1.00 N ATOM 335 CD2 HIS A 23 9.712 3.963 -5.040 1.00 1.00 C ATOM 336 CE1 HIS A 23 9.440 2.069 -6.110 1.00 1.00 C ATOM 337 NE2 HIS A 23 10.201 3.144 -6.028 1.00 1.00 N ATOM 0 H HIS A 23 6.904 1.762 -2.181 1.00 1.00 H new ATOM 0 HA HIS A 23 9.280 3.385 -2.031 1.00 1.00 H new ATOM 0 HB2 HIS A 23 6.719 3.317 -3.584 1.00 1.00 H new ATOM 0 HB3 HIS A 23 7.549 4.857 -3.478 1.00 1.00 H new ATOM 0 HD2 HIS A 23 10.120 4.916 -4.737 1.00 1.00 H new ATOM 0 HE1 HIS A 23 9.579 1.247 -6.797 1.00 1.00 H new ATOM 0 HE2 HIS A 23 11.020 3.336 -6.605 1.00 1.00 H new ATOM 346 N PRO A 24 6.417 4.674 -0.869 1.00 1.00 N ATOM 347 CA PRO A 24 5.867 5.655 0.074 1.00 1.00 C ATOM 348 C PRO A 24 6.188 5.308 1.519 1.00 1.00 C ATOM 349 O PRO A 24 5.826 4.238 2.010 1.00 1.00 O ATOM 350 CB PRO A 24 4.355 5.587 -0.168 1.00 1.00 C ATOM 351 CG PRO A 24 4.124 4.259 -0.800 1.00 1.00 C ATOM 352 CD PRO A 24 5.355 3.967 -1.607 1.00 1.00 C ATOM 0 HA PRO A 24 6.289 6.647 -0.084 1.00 1.00 H new ATOM 0 HB2 PRO A 24 3.801 5.681 0.766 1.00 1.00 H new ATOM 0 HB3 PRO A 24 4.023 6.396 -0.818 1.00 1.00 H new ATOM 0 HG2 PRO A 24 3.961 3.490 -0.045 1.00 1.00 H new ATOM 0 HG3 PRO A 24 3.237 4.277 -1.433 1.00 1.00 H new ATOM 0 HD2 PRO A 24 5.552 2.897 -1.669 1.00 1.00 H new ATOM 0 HD3 PRO A 24 5.263 4.334 -2.629 1.00 1.00 H new ATOM 360 N VAL A 25 6.860 6.227 2.198 1.00 1.00 N ATOM 361 CA VAL A 25 7.221 6.034 3.590 1.00 1.00 C ATOM 362 C VAL A 25 5.965 6.079 4.453 1.00 1.00 C ATOM 363 O VAL A 25 4.858 5.890 3.948 1.00 1.00 O ATOM 364 CB VAL A 25 8.247 7.103 4.047 1.00 1.00 C ATOM 365 CG1 VAL A 25 7.558 8.381 4.511 1.00 1.00 C ATOM 366 CG2 VAL A 25 9.157 6.547 5.134 1.00 1.00 C ATOM 0 H VAL A 25 7.166 7.116 1.803 1.00 1.00 H new ATOM 0 HA VAL A 25 7.692 5.058 3.703 1.00 1.00 H new ATOM 0 HB VAL A 25 8.862 7.361 3.185 1.00 1.00 H new ATOM 0 HG11 VAL A 25 8.309 9.106 4.824 1.00 1.00 H new ATOM 0 HG12 VAL A 25 6.971 8.796 3.692 1.00 1.00 H new ATOM 0 HG13 VAL A 25 6.900 8.156 5.350 1.00 1.00 H new ATOM 0 HG21 VAL A 25 9.869 7.314 5.440 1.00 1.00 H new ATOM 0 HG22 VAL A 25 8.557 6.246 5.993 1.00 1.00 H new ATOM 0 HG23 VAL A 25 9.698 5.683 4.749 1.00 1.00 H new ATOM 376 N GLU A 26 6.125 6.325 5.743 1.00 1.00 N ATOM 377 CA GLU A 26 4.984 6.390 6.648 1.00 1.00 C ATOM 378 C GLU A 26 4.141 7.642 6.390 1.00 1.00 C ATOM 379 O GLU A 26 3.829 8.389 7.318 1.00 1.00 O ATOM 380 CB GLU A 26 5.462 6.372 8.102 1.00 1.00 C ATOM 381 CG GLU A 26 4.382 5.976 9.095 1.00 1.00 C ATOM 382 CD GLU A 26 4.323 6.900 10.295 1.00 1.00 C ATOM 383 OE1 GLU A 26 5.041 6.637 11.283 1.00 1.00 O ATOM 384 OE2 GLU A 26 3.561 7.889 10.247 1.00 1.00 O ATOM 0 H GLU A 26 7.029 6.483 6.188 1.00 1.00 H new ATOM 0 HA GLU A 26 4.359 5.516 6.464 1.00 1.00 H new ATOM 0 HB2 GLU A 26 6.298 5.678 8.192 1.00 1.00 H new ATOM 0 HB3 GLU A 26 5.839 7.361 8.364 1.00 1.00 H new ATOM 0 HG2 GLU A 26 3.415 5.977 8.593 1.00 1.00 H new ATOM 0 HG3 GLU A 26 4.563 4.956 9.435 1.00 1.00 H new ATOM 391 N TYR A 27 3.770 7.869 5.128 1.00 1.00 N ATOM 392 CA TYR A 27 2.963 9.029 4.771 1.00 1.00 C ATOM 393 C TYR A 27 3.682 10.325 5.130 1.00 1.00 C ATOM 394 O TYR A 27 3.643 10.713 6.317 1.00 1.00 O ATOM 395 CB TYR A 27 1.607 8.971 5.478 1.00 1.00 C ATOM 396 CG TYR A 27 0.730 7.828 5.017 1.00 1.00 C ATOM 397 CD1 TYR A 27 0.017 7.911 3.828 1.00 1.00 C ATOM 398 CD2 TYR A 27 0.616 6.667 5.772 1.00 1.00 C ATOM 399 CE1 TYR A 27 -0.785 6.869 3.403 1.00 1.00 C ATOM 400 CE2 TYR A 27 -0.184 5.620 5.353 1.00 1.00 C ATOM 401 CZ TYR A 27 -0.882 5.726 4.169 1.00 1.00 C ATOM 402 OH TYR A 27 -1.679 4.686 3.750 1.00 1.00 O ATOM 403 OXT TYR A 27 4.278 10.942 4.222 1.00 1.00 O ATOM 0 H TYR A 27 4.016 7.266 4.343 1.00 1.00 H new ATOM 0 HA TYR A 27 2.804 9.011 3.693 1.00 1.00 H new ATOM 0 HB2 TYR A 27 1.771 8.882 6.552 1.00 1.00 H new ATOM 0 HB3 TYR A 27 1.080 9.911 5.313 1.00 1.00 H new ATOM 0 HD1 TYR A 27 0.091 8.804 3.226 1.00 1.00 H new ATOM 0 HD2 TYR A 27 1.161 6.581 6.701 1.00 1.00 H new ATOM 0 HE1 TYR A 27 -1.333 6.949 2.476 1.00 1.00 H new ATOM 0 HE2 TYR A 27 -0.262 4.724 5.950 1.00 1.00 H new ATOM 0 HH TYR A 27 -1.163 4.094 3.163 1.00 1.00 H new TER 413 TYR A 27