USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 228 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 6 HIS : no HE2:sc= -1 X(o=-1,f=-1.2) USER MOD Single : A 8 ASN : amide:sc= -0.0394 X(o=-0.039,f=-0.055) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.163 K(o=-0.16,f=-0.82) USER MOD Single : A 16 ASN : amide:sc= 1.17 K(o=1.2,f=-4) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -126:sc= -0.685 (180deg=-1.2) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 0.026 3.569 -9.588 1.00 1.05 N ATOM 14 CA CYS A 2 -0.166 3.531 -8.148 1.00 0.76 C ATOM 15 C CYS A 2 -0.433 2.114 -7.704 1.00 0.64 C ATOM 16 O CYS A 2 -1.058 1.261 -8.339 1.00 0.82 O ATOM 17 CB CYS A 2 -1.305 4.468 -7.724 1.00 0.94 C ATOM 18 SG CYS A 2 -2.920 4.124 -8.499 1.00 0.92 S ATOM 0 HA CYS A 2 0.745 3.881 -7.662 1.00 0.76 H new ATOM 0 HB2 CYS A 2 -1.419 4.409 -6.642 1.00 0.94 H new ATOM 0 HB3 CYS A 2 -1.018 5.493 -7.959 1.00 0.94 H new ATOM 23 N GLY A 3 0.117 1.818 -6.528 1.00 0.51 N ATOM 24 CA GLY A 3 -0.034 0.505 -5.924 1.00 0.60 C ATOM 25 C GLY A 3 -1.479 0.186 -5.611 1.00 0.51 C ATOM 26 O GLY A 3 -2.215 1.043 -5.109 1.00 0.55 O ATOM 0 H GLY A 3 0.671 2.474 -5.977 1.00 0.51 H new ATOM 0 HA2 GLY A 3 0.366 -0.252 -6.598 1.00 0.60 H new ATOM 0 HA3 GLY A 3 0.554 0.458 -5.007 1.00 0.60 H new ATOM 30 N ILE A 4 -1.878 -1.043 -5.915 1.00 0.46 N ATOM 31 CA ILE A 4 -3.260 -1.475 -5.748 1.00 0.44 C ATOM 32 C ILE A 4 -3.431 -2.285 -4.485 1.00 0.39 C ATOM 33 O ILE A 4 -2.532 -2.752 -3.782 1.00 0.41 O ATOM 34 CB ILE A 4 -3.738 -2.303 -6.960 1.00 0.46 C ATOM 35 CG1 ILE A 4 -2.753 -3.440 -7.247 1.00 0.45 C ATOM 36 CG2 ILE A 4 -3.904 -1.403 -8.180 1.00 0.66 C ATOM 37 CD1 ILE A 4 -3.179 -4.353 -8.377 1.00 0.75 C ATOM 0 H ILE A 4 -1.257 -1.764 -6.282 1.00 0.46 H new ATOM 0 HA ILE A 4 -3.869 -0.574 -5.674 1.00 0.44 H new ATOM 0 HB ILE A 4 -4.707 -2.744 -6.728 1.00 0.46 H new ATOM 0 HG12 ILE A 4 -1.780 -3.012 -7.487 1.00 0.45 H new ATOM 0 HG13 ILE A 4 -2.626 -4.034 -6.342 1.00 0.45 H new ATOM 0 HG21 ILE A 4 -4.241 -1.999 -9.028 1.00 0.66 H new ATOM 0 HG22 ILE A 4 -4.641 -0.629 -7.964 1.00 0.66 H new ATOM 0 HG23 ILE A 4 -2.949 -0.937 -8.421 1.00 0.66 H new ATOM 0 HD11 ILE A 4 -2.429 -5.132 -8.518 1.00 0.75 H new ATOM 0 HD12 ILE A 4 -4.137 -4.812 -8.133 1.00 0.75 H new ATOM 0 HD13 ILE A 4 -3.278 -3.774 -9.295 1.00 0.75 H new ATOM 49 N LEU A 5 -4.721 -2.485 -4.199 1.00 0.45 N ATOM 50 CA LEU A 5 -5.219 -3.084 -2.950 1.00 0.57 C ATOM 51 C LEU A 5 -4.655 -4.466 -2.678 1.00 0.54 C ATOM 52 O LEU A 5 -4.849 -5.122 -1.655 1.00 0.78 O ATOM 53 CB LEU A 5 -6.752 -3.165 -2.982 1.00 0.72 C ATOM 54 CG LEU A 5 -7.345 -4.075 -4.070 1.00 0.75 C ATOM 55 CD1 LEU A 5 -8.791 -4.399 -3.761 1.00 1.02 C ATOM 56 CD2 LEU A 5 -7.244 -3.432 -5.448 1.00 1.25 C ATOM 0 H LEU A 5 -5.469 -2.230 -4.844 1.00 0.45 H new ATOM 0 HA LEU A 5 -4.882 -2.433 -2.143 1.00 0.57 H new ATOM 0 HB2 LEU A 5 -7.100 -3.516 -2.010 1.00 0.72 H new ATOM 0 HB3 LEU A 5 -7.149 -2.159 -3.119 1.00 0.72 H new ATOM 0 HG LEU A 5 -6.765 -4.998 -4.079 1.00 0.75 H new ATOM 0 HD11 LEU A 5 -9.194 -5.044 -4.542 1.00 1.02 H new ATOM 0 HD12 LEU A 5 -8.852 -4.910 -2.800 1.00 1.02 H new ATOM 0 HD13 LEU A 5 -9.369 -3.476 -3.718 1.00 1.02 H new ATOM 0 HD21 LEU A 5 -7.672 -4.101 -6.194 1.00 1.25 H new ATOM 0 HD22 LEU A 5 -7.791 -2.489 -5.450 1.00 1.25 H new ATOM 0 HD23 LEU A 5 -6.197 -3.245 -5.686 1.00 1.25 H new ATOM 68 N HIS A 6 -3.925 -4.975 -3.664 1.00 0.45 N ATOM 69 CA HIS A 6 -3.229 -6.257 -3.524 1.00 0.63 C ATOM 70 C HIS A 6 -1.961 -6.225 -4.331 1.00 0.57 C ATOM 71 O HIS A 6 -1.612 -7.044 -5.184 1.00 0.79 O ATOM 72 CB HIS A 6 -4.120 -7.444 -3.935 1.00 0.86 C ATOM 73 CG HIS A 6 -4.704 -7.341 -5.309 1.00 0.90 C ATOM 74 ND1 HIS A 6 -4.018 -7.689 -6.449 1.00 1.09 N ATOM 75 CD2 HIS A 6 -5.915 -6.905 -5.719 1.00 0.95 C ATOM 76 CE1 HIS A 6 -4.780 -7.464 -7.502 1.00 1.23 C ATOM 77 NE2 HIS A 6 -5.936 -6.989 -7.085 1.00 1.17 N ATOM 0 H HIS A 6 -3.797 -4.523 -4.570 1.00 0.45 H new ATOM 0 HA HIS A 6 -2.983 -6.404 -2.472 1.00 0.63 H new ATOM 0 HB2 HIS A 6 -3.533 -8.360 -3.872 1.00 0.86 H new ATOM 0 HB3 HIS A 6 -4.933 -7.537 -3.215 1.00 0.86 H new ATOM 0 HD1 HIS A 6 -3.069 -8.062 -6.476 1.00 1.09 H new ATOM 0 HD2 HIS A 6 -6.717 -6.555 -5.087 1.00 0.95 H new ATOM 0 HE1 HIS A 6 -4.503 -7.639 -8.531 1.00 1.23 H new ATOM 86 N ASP A 7 -1.208 -5.169 -4.062 1.00 0.37 N ATOM 87 CA ASP A 7 0.085 -4.959 -4.701 1.00 0.33 C ATOM 88 C ASP A 7 1.164 -5.084 -3.654 1.00 0.31 C ATOM 89 O ASP A 7 1.232 -4.425 -2.615 1.00 0.44 O ATOM 90 CB ASP A 7 0.121 -3.575 -5.352 1.00 0.39 C ATOM 91 CG ASP A 7 1.117 -3.470 -6.493 1.00 0.58 C ATOM 92 OD1 ASP A 7 2.298 -3.822 -6.279 1.00 0.97 O ATOM 93 OD2 ASP A 7 0.732 -3.030 -7.593 1.00 0.96 O ATOM 0 H ASP A 7 -1.472 -4.439 -3.401 1.00 0.37 H new ATOM 0 HA ASP A 7 0.248 -5.705 -5.479 1.00 0.33 H new ATOM 0 HB2 ASP A 7 -0.874 -3.331 -5.725 1.00 0.39 H new ATOM 0 HB3 ASP A 7 0.369 -2.832 -4.594 1.00 0.39 H new ATOM 98 N ASN A 8 2.073 -6.016 -3.929 1.00 0.37 N ATOM 99 CA ASN A 8 3.176 -6.338 -3.018 1.00 0.39 C ATOM 100 C ASN A 8 4.010 -5.106 -2.776 1.00 0.41 C ATOM 101 O ASN A 8 4.573 -4.440 -3.645 1.00 0.57 O ATOM 102 CB ASN A 8 4.040 -7.459 -3.609 1.00 0.55 C ATOM 103 CG ASN A 8 5.200 -7.851 -2.710 1.00 1.40 C ATOM 104 OD1 ASN A 8 5.069 -8.724 -1.852 1.00 2.09 O ATOM 105 ND2 ASN A 8 6.351 -7.222 -2.910 1.00 2.19 N ATOM 0 H ASN A 8 2.069 -6.569 -4.786 1.00 0.37 H new ATOM 0 HA ASN A 8 2.767 -6.682 -2.068 1.00 0.39 H new ATOM 0 HB2 ASN A 8 3.416 -8.334 -3.790 1.00 0.55 H new ATOM 0 HB3 ASN A 8 4.429 -7.139 -4.576 1.00 0.55 H new ATOM 0 HD21 ASN A 8 7.166 -7.457 -2.343 1.00 2.19 H new ATOM 0 HD22 ASN A 8 6.421 -6.504 -3.631 1.00 2.19 H new ATOM 112 N CYS A 9 4.125 -4.764 -1.496 1.00 0.34 N ATOM 113 CA CYS A 9 4.743 -3.499 -1.114 1.00 0.41 C ATOM 114 C CYS A 9 5.152 -3.535 0.336 1.00 0.44 C ATOM 115 O CYS A 9 4.636 -4.224 1.219 1.00 0.62 O ATOM 116 CB CYS A 9 3.754 -2.357 -1.369 1.00 0.59 C ATOM 117 SG CYS A 9 4.469 -0.690 -1.210 1.00 1.11 S ATOM 0 H CYS A 9 3.803 -5.336 -0.715 1.00 0.34 H new ATOM 0 HA CYS A 9 5.639 -3.335 -1.713 1.00 0.41 H new ATOM 0 HB2 CYS A 9 3.341 -2.468 -2.372 1.00 0.59 H new ATOM 0 HB3 CYS A 9 2.923 -2.450 -0.670 1.00 0.59 H new ATOM 122 N VAL A 10 6.180 -2.734 0.622 1.00 0.51 N ATOM 123 CA VAL A 10 6.709 -2.601 1.977 1.00 0.66 C ATOM 124 C VAL A 10 6.129 -1.368 2.628 1.00 0.62 C ATOM 125 O VAL A 10 5.450 -0.507 2.069 1.00 0.93 O ATOM 126 CB VAL A 10 8.257 -2.528 1.993 1.00 0.93 C ATOM 127 CG1 VAL A 10 8.857 -3.820 1.456 1.00 1.70 C ATOM 128 CG2 VAL A 10 8.761 -1.330 1.201 1.00 1.52 C ATOM 0 H VAL A 10 6.664 -2.165 -0.073 1.00 0.51 H new ATOM 0 HA VAL A 10 6.418 -3.490 2.537 1.00 0.66 H new ATOM 0 HB VAL A 10 8.577 -2.401 3.027 1.00 0.93 H new ATOM 0 HG11 VAL A 10 9.945 -3.751 1.474 1.00 1.70 H new ATOM 0 HG12 VAL A 10 8.536 -4.656 2.077 1.00 1.70 H new ATOM 0 HG13 VAL A 10 8.521 -3.979 0.431 1.00 1.70 H new ATOM 0 HG21 VAL A 10 9.850 -1.306 1.231 1.00 1.52 H new ATOM 0 HG22 VAL A 10 8.428 -1.412 0.166 1.00 1.52 H new ATOM 0 HG23 VAL A 10 8.366 -0.413 1.638 1.00 1.52 H new ATOM 138 N TYR A 11 6.419 -1.257 3.918 1.00 0.92 N ATOM 139 CA TYR A 11 5.828 -0.214 4.754 1.00 1.15 C ATOM 140 C TYR A 11 6.581 1.082 4.579 1.00 1.00 C ATOM 141 O TYR A 11 7.368 1.581 5.386 1.00 1.61 O ATOM 142 CB TYR A 11 5.835 -0.657 6.223 1.00 1.97 C ATOM 143 CG TYR A 11 5.037 0.240 7.149 1.00 2.55 C ATOM 144 CD1 TYR A 11 3.650 0.172 7.189 1.00 3.30 C ATOM 145 CD2 TYR A 11 5.673 1.167 7.966 1.00 2.90 C ATOM 146 CE1 TYR A 11 2.921 0.996 8.022 1.00 4.26 C ATOM 147 CE2 TYR A 11 4.950 1.994 8.803 1.00 3.82 C ATOM 148 CZ TYR A 11 3.577 1.865 8.867 1.00 4.46 C ATOM 149 OH TYR A 11 2.848 2.729 9.650 1.00 5.54 O ATOM 0 H TYR A 11 7.061 -1.877 4.411 1.00 0.92 H new ATOM 0 HA TYR A 11 4.795 -0.051 4.447 1.00 1.15 H new ATOM 0 HB2 TYR A 11 5.438 -1.670 6.287 1.00 1.97 H new ATOM 0 HB3 TYR A 11 6.866 -0.696 6.574 1.00 1.97 H new ATOM 0 HD1 TYR A 11 3.134 -0.537 6.558 1.00 3.30 H new ATOM 0 HD2 TYR A 11 6.750 1.242 7.946 1.00 2.90 H new ATOM 0 HE1 TYR A 11 1.842 0.960 8.012 1.00 4.26 H new ATOM 0 HE2 TYR A 11 5.455 2.736 9.403 1.00 3.82 H new ATOM 0 HH TYR A 11 3.457 3.274 10.190 1.00 5.54 H new ATOM 159 N VAL A 12 6.336 1.687 3.419 1.00 0.59 N ATOM 160 CA VAL A 12 6.932 2.977 3.079 1.00 0.92 C ATOM 161 C VAL A 12 5.856 3.994 2.764 1.00 0.73 C ATOM 162 O VAL A 12 5.394 4.244 1.651 1.00 1.16 O ATOM 163 CB VAL A 12 7.921 2.869 1.891 1.00 1.65 C ATOM 164 CG1 VAL A 12 9.195 2.153 2.321 1.00 2.26 C ATOM 165 CG2 VAL A 12 7.285 2.148 0.709 1.00 2.45 C ATOM 0 H VAL A 12 5.727 1.303 2.696 1.00 0.59 H new ATOM 0 HA VAL A 12 7.497 3.307 3.951 1.00 0.92 H new ATOM 0 HB VAL A 12 8.175 3.881 1.575 1.00 1.65 H new ATOM 0 HG11 VAL A 12 9.878 2.086 1.474 1.00 2.26 H new ATOM 0 HG12 VAL A 12 9.671 2.710 3.128 1.00 2.26 H new ATOM 0 HG13 VAL A 12 8.949 1.150 2.669 1.00 2.26 H new ATOM 0 HG21 VAL A 12 8.003 2.087 -0.109 1.00 2.45 H new ATOM 0 HG22 VAL A 12 6.993 1.142 1.011 1.00 2.45 H new ATOM 0 HG23 VAL A 12 6.404 2.698 0.379 1.00 2.45 H new ATOM 175 N PRO A 13 5.385 4.667 3.835 1.00 1.01 N ATOM 176 CA PRO A 13 4.341 5.697 3.737 1.00 1.29 C ATOM 177 C PRO A 13 4.856 6.978 3.125 1.00 1.09 C ATOM 178 O PRO A 13 4.229 7.724 2.366 1.00 1.07 O ATOM 179 CB PRO A 13 3.920 5.940 5.195 1.00 2.06 C ATOM 180 CG PRO A 13 4.584 4.868 5.994 1.00 2.35 C ATOM 181 CD PRO A 13 5.811 4.476 5.228 1.00 1.71 C ATOM 0 HA PRO A 13 3.522 5.375 3.094 1.00 1.29 H new ATOM 0 HB2 PRO A 13 4.231 6.929 5.532 1.00 2.06 H new ATOM 0 HB3 PRO A 13 2.836 5.893 5.302 1.00 2.06 H new ATOM 0 HG2 PRO A 13 4.845 5.229 6.989 1.00 2.35 H new ATOM 0 HG3 PRO A 13 3.920 4.014 6.128 1.00 2.35 H new ATOM 0 HD2 PRO A 13 6.666 5.103 5.481 1.00 1.71 H new ATOM 0 HD3 PRO A 13 6.102 3.444 5.426 1.00 1.71 H new ATOM 189 N ALA A 14 6.123 7.247 3.465 1.00 1.33 N ATOM 190 CA ALA A 14 6.823 8.470 3.049 1.00 1.64 C ATOM 191 C ALA A 14 6.750 8.657 1.556 1.00 1.58 C ATOM 192 O ALA A 14 6.778 9.737 0.956 1.00 1.81 O ATOM 193 CB ALA A 14 8.272 8.429 3.510 1.00 2.17 C ATOM 0 H ALA A 14 6.692 6.623 4.037 1.00 1.33 H new ATOM 0 HA ALA A 14 6.328 9.321 3.517 1.00 1.64 H new ATOM 0 HB1 ALA A 14 8.780 9.341 3.196 1.00 2.17 H new ATOM 0 HB2 ALA A 14 8.306 8.351 4.597 1.00 2.17 H new ATOM 0 HB3 ALA A 14 8.770 7.566 3.069 1.00 2.17 H new ATOM 199 N GLN A 15 6.654 7.517 0.889 1.00 1.44 N ATOM 200 CA GLN A 15 6.481 7.478 -0.551 1.00 1.44 C ATOM 201 C GLN A 15 5.537 6.360 -0.883 1.00 1.09 C ATOM 202 O GLN A 15 5.789 5.393 -1.601 1.00 1.16 O ATOM 203 CB GLN A 15 7.834 7.297 -1.260 1.00 1.84 C ATOM 204 CG GLN A 15 7.742 7.167 -2.780 1.00 2.46 C ATOM 205 CD GLN A 15 6.983 8.303 -3.447 1.00 2.98 C ATOM 206 OE1 GLN A 15 6.966 9.433 -2.962 1.00 3.41 O ATOM 207 NE2 GLN A 15 6.348 8.005 -4.572 1.00 3.57 N ATOM 0 H GLN A 15 6.694 6.598 1.330 1.00 1.44 H new ATOM 0 HA GLN A 15 6.064 8.422 -0.901 1.00 1.44 H new ATOM 0 HB2 GLN A 15 8.472 8.147 -1.019 1.00 1.84 H new ATOM 0 HB3 GLN A 15 8.323 6.408 -0.861 1.00 1.84 H new ATOM 0 HG2 GLN A 15 8.750 7.123 -3.193 1.00 2.46 H new ATOM 0 HG3 GLN A 15 7.255 6.223 -3.026 1.00 2.46 H new ATOM 0 HE21 GLN A 15 6.386 7.056 -4.943 1.00 3.57 H new ATOM 0 HE22 GLN A 15 5.822 8.725 -5.067 1.00 3.57 H new ATOM 216 N ASN A 16 4.348 6.476 -0.279 1.00 0.85 N ATOM 217 CA ASN A 16 3.254 5.530 -0.525 1.00 0.74 C ATOM 218 C ASN A 16 2.873 5.582 -1.984 1.00 0.63 C ATOM 219 O ASN A 16 2.266 6.506 -2.538 1.00 0.65 O ATOM 220 CB ASN A 16 2.030 5.860 0.346 1.00 0.93 C ATOM 221 CG ASN A 16 0.910 4.837 0.205 1.00 0.87 C ATOM 222 OD1 ASN A 16 1.155 3.645 0.008 1.00 1.63 O ATOM 223 ND2 ASN A 16 -0.331 5.298 0.287 1.00 1.28 N ATOM 0 H ASN A 16 4.119 7.217 0.384 1.00 0.85 H new ATOM 0 HA ASN A 16 3.593 4.528 -0.264 1.00 0.74 H new ATOM 0 HB2 ASN A 16 2.337 5.914 1.390 1.00 0.93 H new ATOM 0 HB3 ASN A 16 1.652 6.845 0.074 1.00 0.93 H new ATOM 0 HD21 ASN A 16 -1.120 4.659 0.186 1.00 1.28 H new ATOM 0 HD22 ASN A 16 -0.496 6.291 0.451 1.00 1.28 H new ATOM 230 N PRO A 17 3.247 4.506 -2.701 1.00 0.65 N ATOM 231 CA PRO A 17 3.072 4.409 -4.156 1.00 0.61 C ATOM 232 C PRO A 17 1.662 4.063 -4.543 1.00 0.60 C ATOM 233 O PRO A 17 1.197 4.080 -5.680 1.00 0.86 O ATOM 234 CB PRO A 17 4.004 3.258 -4.523 1.00 0.79 C ATOM 235 CG PRO A 17 3.936 2.361 -3.338 1.00 0.94 C ATOM 236 CD PRO A 17 3.862 3.278 -2.149 1.00 0.84 C ATOM 0 HA PRO A 17 3.286 5.351 -4.661 1.00 0.61 H new ATOM 0 HB2 PRO A 17 3.676 2.750 -5.430 1.00 0.79 H new ATOM 0 HB3 PRO A 17 5.021 3.607 -4.704 1.00 0.79 H new ATOM 0 HG2 PRO A 17 3.063 1.710 -3.387 1.00 0.94 H new ATOM 0 HG3 PRO A 17 4.813 1.715 -3.283 1.00 0.94 H new ATOM 0 HD2 PRO A 17 3.258 2.851 -1.349 1.00 0.84 H new ATOM 0 HD3 PRO A 17 4.849 3.476 -1.732 1.00 0.84 H new ATOM 244 N CYS A 18 0.903 3.734 -3.509 1.00 0.52 N ATOM 245 CA CYS A 18 -0.447 3.218 -3.669 1.00 0.52 C ATOM 246 C CYS A 18 -1.404 4.328 -3.985 1.00 0.44 C ATOM 247 O CYS A 18 -1.287 5.512 -3.648 1.00 0.49 O ATOM 248 CB CYS A 18 -0.883 2.506 -2.394 1.00 0.71 C ATOM 249 SG CYS A 18 0.043 0.986 -2.051 1.00 1.03 S ATOM 0 H CYS A 18 1.205 3.817 -2.538 1.00 0.52 H new ATOM 0 HA CYS A 18 -0.452 2.510 -4.498 1.00 0.52 H new ATOM 0 HB2 CYS A 18 -0.769 3.188 -1.551 1.00 0.71 H new ATOM 0 HB3 CYS A 18 -1.944 2.265 -2.468 1.00 0.71 H new ATOM 254 N CYS A 19 -2.432 3.923 -4.727 1.00 0.43 N ATOM 255 CA CYS A 19 -3.525 4.814 -5.084 1.00 0.44 C ATOM 256 C CYS A 19 -4.136 5.331 -3.811 1.00 0.40 C ATOM 257 O CYS A 19 -4.381 4.651 -2.816 1.00 0.41 O ATOM 258 CB CYS A 19 -4.568 4.059 -5.911 1.00 0.56 C ATOM 259 SG CYS A 19 -3.863 2.924 -7.159 1.00 1.12 S ATOM 0 H CYS A 19 -2.528 2.976 -5.093 1.00 0.43 H new ATOM 0 HA CYS A 19 -3.158 5.645 -5.686 1.00 0.44 H new ATOM 0 HB2 CYS A 19 -5.205 3.487 -5.236 1.00 0.56 H new ATOM 0 HB3 CYS A 19 -5.207 4.783 -6.416 1.00 0.56 H new ATOM 264 N ARG A 20 -4.387 6.637 -3.820 1.00 0.50 N ATOM 265 CA ARG A 20 -4.882 7.339 -2.637 1.00 0.57 C ATOM 266 C ARG A 20 -6.173 6.727 -2.168 1.00 0.49 C ATOM 267 O ARG A 20 -7.254 6.743 -2.766 1.00 0.63 O ATOM 268 CB ARG A 20 -5.037 8.835 -2.919 1.00 0.81 C ATOM 269 CG ARG A 20 -3.741 9.618 -2.733 1.00 1.60 C ATOM 270 CD ARG A 20 -2.573 8.989 -3.487 1.00 2.27 C ATOM 271 NE ARG A 20 -1.321 9.709 -3.252 1.00 2.90 N ATOM 272 CZ ARG A 20 -0.150 9.120 -3.004 1.00 3.86 C ATOM 273 NH1 ARG A 20 -0.049 7.795 -2.998 1.00 4.34 N ATOM 274 NH2 ARG A 20 0.928 9.858 -2.770 1.00 4.72 N ATOM 0 H ARG A 20 -4.255 7.234 -4.637 1.00 0.50 H new ATOM 0 HA ARG A 20 -4.151 7.233 -1.835 1.00 0.57 H new ATOM 0 HB2 ARG A 20 -5.393 8.971 -3.940 1.00 0.81 H new ATOM 0 HB3 ARG A 20 -5.800 9.246 -2.258 1.00 0.81 H new ATOM 0 HG2 ARG A 20 -3.885 10.642 -3.078 1.00 1.60 H new ATOM 0 HG3 ARG A 20 -3.500 9.670 -1.671 1.00 1.60 H new ATOM 0 HD2 ARG A 20 -2.458 7.950 -3.177 1.00 2.27 H new ATOM 0 HD3 ARG A 20 -2.792 8.981 -4.555 1.00 2.27 H new ATOM 0 HE ARG A 20 -1.345 10.728 -3.280 1.00 2.90 H new ATOM 0 HH11 ARG A 20 -0.871 7.220 -3.184 1.00 4.34 H new ATOM 0 HH12 ARG A 20 0.850 7.353 -2.807 1.00 4.34 H new ATOM 0 HH21 ARG A 20 0.861 10.876 -2.780 1.00 4.72 H new ATOM 0 HH22 ARG A 20 1.823 9.407 -2.580 1.00 4.72 H new ATOM 288 N GLY A 21 -6.046 6.137 -0.988 1.00 0.42 N ATOM 289 CA GLY A 21 -7.085 5.293 -0.431 1.00 0.43 C ATOM 290 C GLY A 21 -6.515 3.940 -0.045 1.00 0.40 C ATOM 291 O GLY A 21 -7.102 3.191 0.741 1.00 0.55 O ATOM 0 H GLY A 21 -5.222 6.231 -0.394 1.00 0.42 H new ATOM 0 HA2 GLY A 21 -7.523 5.774 0.444 1.00 0.43 H new ATOM 0 HA3 GLY A 21 -7.886 5.163 -1.158 1.00 0.43 H new ATOM 295 N LEU A 22 -5.349 3.646 -0.607 1.00 0.31 N ATOM 296 CA LEU A 22 -4.619 2.419 -0.332 1.00 0.33 C ATOM 297 C LEU A 22 -3.285 2.791 0.261 1.00 0.39 C ATOM 298 O LEU A 22 -2.649 3.821 0.006 1.00 0.50 O ATOM 299 CB LEU A 22 -4.420 1.624 -1.630 1.00 0.38 C ATOM 300 CG LEU A 22 -5.690 1.380 -2.450 1.00 0.48 C ATOM 301 CD1 LEU A 22 -5.341 0.781 -3.805 1.00 1.25 C ATOM 302 CD2 LEU A 22 -6.645 0.468 -1.696 1.00 1.15 C ATOM 0 H LEU A 22 -4.881 4.260 -1.273 1.00 0.31 H new ATOM 0 HA LEU A 22 -5.178 1.795 0.366 1.00 0.33 H new ATOM 0 HB2 LEU A 22 -3.701 2.154 -2.254 1.00 0.38 H new ATOM 0 HB3 LEU A 22 -3.977 0.660 -1.382 1.00 0.38 H new ATOM 0 HG LEU A 22 -6.185 2.338 -2.612 1.00 0.48 H new ATOM 0 HD11 LEU A 22 -6.255 0.614 -4.375 1.00 1.25 H new ATOM 0 HD12 LEU A 22 -4.693 1.468 -4.350 1.00 1.25 H new ATOM 0 HD13 LEU A 22 -4.824 -0.168 -3.661 1.00 1.25 H new ATOM 0 HD21 LEU A 22 -7.542 0.306 -2.294 1.00 1.15 H new ATOM 0 HD22 LEU A 22 -6.159 -0.489 -1.504 1.00 1.15 H new ATOM 0 HD23 LEU A 22 -6.920 0.932 -0.749 1.00 1.15 H new ATOM 314 N GLN A 23 -2.804 1.908 1.124 1.00 0.43 N ATOM 315 CA GLN A 23 -1.541 2.132 1.814 1.00 0.54 C ATOM 316 C GLN A 23 -0.764 0.849 1.888 1.00 0.41 C ATOM 317 O GLN A 23 -1.223 -0.263 2.171 1.00 0.42 O ATOM 318 CB GLN A 23 -1.783 2.663 3.228 1.00 0.76 C ATOM 319 CG GLN A 23 -0.518 3.171 3.909 1.00 1.45 C ATOM 320 CD GLN A 23 -0.704 3.407 5.395 1.00 2.11 C ATOM 321 OE1 GLN A 23 -1.098 4.493 5.827 1.00 2.66 O ATOM 322 NE2 GLN A 23 -0.397 2.396 6.190 1.00 2.84 N ATOM 0 H GLN A 23 -3.268 1.031 1.363 1.00 0.43 H new ATOM 0 HA GLN A 23 -0.971 2.873 1.253 1.00 0.54 H new ATOM 0 HB2 GLN A 23 -2.513 3.471 3.184 1.00 0.76 H new ATOM 0 HB3 GLN A 23 -2.221 1.871 3.836 1.00 0.76 H new ATOM 0 HG2 GLN A 23 0.285 2.449 3.758 1.00 1.45 H new ATOM 0 HG3 GLN A 23 -0.204 4.101 3.435 1.00 1.45 H new ATOM 0 HE21 GLN A 23 -0.075 1.514 5.792 1.00 2.84 H new ATOM 0 HE22 GLN A 23 -0.483 2.498 7.201 1.00 2.84 H new ATOM 331 N CYS A 24 0.524 1.002 1.603 1.00 0.46 N ATOM 332 CA CYS A 24 1.478 -0.094 1.708 1.00 0.44 C ATOM 333 C CYS A 24 1.657 -0.500 3.144 1.00 0.40 C ATOM 334 O CYS A 24 1.884 0.258 4.093 1.00 0.57 O ATOM 335 CB CYS A 24 2.834 0.315 1.135 1.00 0.61 C ATOM 336 SG CYS A 24 2.885 0.458 -0.674 1.00 1.14 S ATOM 0 H CYS A 24 0.934 1.884 1.295 1.00 0.46 H new ATOM 0 HA CYS A 24 1.083 -0.935 1.138 1.00 0.44 H new ATOM 0 HB2 CYS A 24 3.122 1.272 1.569 1.00 0.61 H new ATOM 0 HB3 CYS A 24 3.580 -0.415 1.449 1.00 0.61 H new ATOM 341 N ARG A 25 1.532 -1.804 3.339 1.00 0.35 N ATOM 342 CA ARG A 25 1.863 -2.432 4.607 1.00 0.45 C ATOM 343 C ARG A 25 2.793 -3.571 4.320 1.00 0.43 C ATOM 344 O ARG A 25 2.641 -4.395 3.423 1.00 0.56 O ATOM 345 CB ARG A 25 0.602 -2.925 5.325 1.00 0.57 C ATOM 346 CG ARG A 25 -0.362 -1.807 5.702 1.00 1.37 C ATOM 347 CD ARG A 25 -1.468 -2.308 6.616 1.00 1.70 C ATOM 348 NE ARG A 25 -0.945 -2.727 7.917 1.00 2.29 N ATOM 349 CZ ARG A 25 -1.100 -3.949 8.423 1.00 2.97 C ATOM 350 NH1 ARG A 25 -1.815 -4.853 7.770 1.00 3.32 N ATOM 351 NH2 ARG A 25 -0.558 -4.262 9.593 1.00 3.76 N ATOM 0 H ARG A 25 1.200 -2.453 2.626 1.00 0.35 H new ATOM 0 HA ARG A 25 2.341 -1.710 5.269 1.00 0.45 H new ATOM 0 HB2 ARG A 25 0.085 -3.639 4.684 1.00 0.57 H new ATOM 0 HB3 ARG A 25 0.894 -3.461 6.228 1.00 0.57 H new ATOM 0 HG2 ARG A 25 0.185 -1.005 6.198 1.00 1.37 H new ATOM 0 HG3 ARG A 25 -0.800 -1.383 4.798 1.00 1.37 H new ATOM 0 HD2 ARG A 25 -2.208 -1.520 6.758 1.00 1.70 H new ATOM 0 HD3 ARG A 25 -1.980 -3.146 6.143 1.00 1.70 H new ATOM 0 HE ARG A 25 -0.430 -2.041 8.470 1.00 2.29 H new ATOM 0 HH11 ARG A 25 -2.248 -4.614 6.878 1.00 3.32 H new ATOM 0 HH12 ARG A 25 -1.933 -5.788 8.159 1.00 3.32 H new ATOM 0 HH21 ARG A 25 -0.020 -3.565 10.109 1.00 3.76 H new ATOM 0 HH22 ARG A 25 -0.679 -5.199 9.977 1.00 3.76 H new ATOM 365 N TYR A 26 3.850 -3.607 5.144 1.00 0.57 N ATOM 366 CA TYR A 26 4.987 -4.532 4.984 1.00 0.66 C ATOM 367 C TYR A 26 4.552 -5.898 4.515 1.00 0.54 C ATOM 368 O TYR A 26 4.189 -6.840 5.223 1.00 0.68 O ATOM 369 CB TYR A 26 5.782 -4.631 6.295 1.00 0.94 C ATOM 370 CG TYR A 26 4.927 -4.723 7.539 1.00 1.57 C ATOM 371 CD1 TYR A 26 4.458 -3.573 8.160 1.00 2.34 C ATOM 372 CD2 TYR A 26 4.600 -5.950 8.097 1.00 2.25 C ATOM 373 CE1 TYR A 26 3.689 -3.643 9.301 1.00 3.40 C ATOM 374 CE2 TYR A 26 3.827 -6.030 9.239 1.00 3.35 C ATOM 375 CZ TYR A 26 3.374 -4.873 9.837 1.00 3.83 C ATOM 376 OH TYR A 26 2.608 -4.943 10.979 1.00 5.02 O ATOM 0 H TYR A 26 3.943 -2.989 5.950 1.00 0.57 H new ATOM 0 HA TYR A 26 5.634 -4.123 4.208 1.00 0.66 H new ATOM 0 HB2 TYR A 26 6.429 -5.507 6.248 1.00 0.94 H new ATOM 0 HB3 TYR A 26 6.431 -3.759 6.379 1.00 0.94 H new ATOM 0 HD1 TYR A 26 4.700 -2.607 7.741 1.00 2.34 H new ATOM 0 HD2 TYR A 26 4.955 -6.857 7.631 1.00 2.25 H new ATOM 0 HE1 TYR A 26 3.335 -2.739 9.773 1.00 3.40 H new ATOM 0 HE2 TYR A 26 3.579 -6.993 9.661 1.00 3.35 H new ATOM 0 HH TYR A 26 2.475 -5.882 11.227 1.00 5.02 H new ATOM 386 N GLY A 27 4.576 -6.006 3.191 1.00 0.43 N ATOM 387 CA GLY A 27 4.161 -7.212 2.515 1.00 0.42 C ATOM 388 C GLY A 27 3.325 -6.884 1.299 1.00 0.34 C ATOM 389 O GLY A 27 3.692 -7.211 0.170 1.00 0.39 O ATOM 0 H GLY A 27 4.883 -5.260 2.567 1.00 0.43 H new ATOM 0 HA2 GLY A 27 5.037 -7.786 2.215 1.00 0.42 H new ATOM 0 HA3 GLY A 27 3.588 -7.838 3.198 1.00 0.42 H new ATOM 393 N LYS A 28 2.225 -6.181 1.524 1.00 0.32 N ATOM 394 CA LYS A 28 1.308 -5.832 0.451 1.00 0.38 C ATOM 395 C LYS A 28 0.575 -4.565 0.794 1.00 0.29 C ATOM 396 O LYS A 28 0.379 -4.110 1.925 1.00 0.28 O ATOM 397 CB LYS A 28 0.313 -6.972 0.160 1.00 0.60 C ATOM 398 CG LYS A 28 -0.578 -7.388 1.328 1.00 0.68 C ATOM 399 CD LYS A 28 0.210 -8.076 2.436 1.00 1.17 C ATOM 400 CE LYS A 28 -0.625 -9.123 3.163 1.00 1.65 C ATOM 401 NZ LYS A 28 -1.877 -8.561 3.737 1.00 2.20 N ATOM 0 H LYS A 28 1.946 -5.840 2.444 1.00 0.32 H new ATOM 0 HA LYS A 28 1.893 -5.672 -0.454 1.00 0.38 H new ATOM 0 HB2 LYS A 28 -0.325 -6.669 -0.670 1.00 0.60 H new ATOM 0 HB3 LYS A 28 0.876 -7.844 -0.172 1.00 0.60 H new ATOM 0 HG2 LYS A 28 -1.078 -6.508 1.733 1.00 0.68 H new ATOM 0 HG3 LYS A 28 -1.357 -8.060 0.967 1.00 0.68 H new ATOM 0 HD2 LYS A 28 1.095 -8.549 2.011 1.00 1.17 H new ATOM 0 HD3 LYS A 28 0.559 -7.330 3.150 1.00 1.17 H new ATOM 0 HE2 LYS A 28 -0.876 -9.926 2.471 1.00 1.65 H new ATOM 0 HE3 LYS A 28 -0.030 -9.565 3.962 1.00 1.65 H new ATOM 0 HZ1 LYS A 28 -1.926 -8.786 4.751 1.00 2.20 H new ATOM 0 HZ2 LYS A 28 -1.884 -7.529 3.611 1.00 2.20 H new ATOM 0 HZ3 LYS A 28 -2.698 -8.974 3.251 1.00 2.20 H new ATOM 415 N CYS A 29 0.155 -3.917 -0.277 1.00 0.32 N ATOM 416 CA CYS A 29 -0.633 -2.705 -0.192 1.00 0.33 C ATOM 417 C CYS A 29 -2.054 -3.080 0.085 1.00 0.34 C ATOM 418 O CYS A 29 -2.702 -3.927 -0.526 1.00 0.52 O ATOM 419 CB CYS A 29 -0.531 -1.922 -1.498 1.00 0.48 C ATOM 420 SG CYS A 29 -1.393 -0.323 -1.479 1.00 0.95 S ATOM 0 H CYS A 29 0.352 -4.218 -1.231 1.00 0.32 H new ATOM 0 HA CYS A 29 -0.259 -2.071 0.612 1.00 0.33 H new ATOM 0 HB2 CYS A 29 0.521 -1.752 -1.725 1.00 0.48 H new ATOM 0 HB3 CYS A 29 -0.937 -2.531 -2.306 1.00 0.48 H new ATOM 425 N LEU A 30 -2.593 -2.415 1.093 1.00 0.32 N ATOM 426 CA LEU A 30 -3.933 -2.715 1.575 1.00 0.38 C ATOM 427 C LEU A 30 -4.746 -1.457 1.612 1.00 0.33 C ATOM 428 O LEU A 30 -4.300 -0.307 1.609 1.00 0.45 O ATOM 429 CB LEU A 30 -3.863 -3.325 2.979 1.00 0.53 C ATOM 430 CG LEU A 30 -3.142 -4.670 3.078 1.00 0.82 C ATOM 431 CD1 LEU A 30 -3.021 -5.094 4.532 1.00 1.35 C ATOM 432 CD2 LEU A 30 -3.878 -5.729 2.274 1.00 1.19 C ATOM 0 H LEU A 30 -2.123 -1.662 1.595 1.00 0.32 H new ATOM 0 HA LEU A 30 -4.402 -3.431 0.901 1.00 0.38 H new ATOM 0 HB2 LEU A 30 -3.364 -2.616 3.640 1.00 0.53 H new ATOM 0 HB3 LEU A 30 -4.879 -3.449 3.353 1.00 0.53 H new ATOM 0 HG LEU A 30 -2.140 -4.560 2.663 1.00 0.82 H new ATOM 0 HD11 LEU A 30 -2.506 -6.053 4.590 1.00 1.35 H new ATOM 0 HD12 LEU A 30 -2.454 -4.344 5.084 1.00 1.35 H new ATOM 0 HD13 LEU A 30 -4.016 -5.190 4.967 1.00 1.35 H new ATOM 0 HD21 LEU A 30 -3.351 -6.680 2.356 1.00 1.19 H new ATOM 0 HD22 LEU A 30 -4.891 -5.841 2.661 1.00 1.19 H new ATOM 0 HD23 LEU A 30 -3.921 -5.427 1.228 1.00 1.19 H new ATOM 444 N VAL A 31 -6.054 -1.671 1.646 1.00 0.44 N ATOM 445 CA VAL A 31 -6.996 -0.577 1.810 1.00 0.51 C ATOM 446 C VAL A 31 -6.883 -0.103 3.230 1.00 0.58 C ATOM 447 O VAL A 31 -7.236 -0.736 4.226 1.00 0.86 O ATOM 448 CB VAL A 31 -8.452 -0.998 1.509 1.00 0.82 C ATOM 449 CG1 VAL A 31 -9.352 0.223 1.387 1.00 1.54 C ATOM 450 CG2 VAL A 31 -8.530 -1.847 0.249 1.00 1.54 C ATOM 0 H VAL A 31 -6.485 -2.592 1.562 1.00 0.44 H new ATOM 0 HA VAL A 31 -6.753 0.213 1.100 1.00 0.51 H new ATOM 0 HB VAL A 31 -8.803 -1.603 2.345 1.00 0.82 H new ATOM 0 HG11 VAL A 31 -10.372 -0.097 1.175 1.00 1.54 H new ATOM 0 HG12 VAL A 31 -9.334 0.783 2.322 1.00 1.54 H new ATOM 0 HG13 VAL A 31 -8.995 0.859 0.577 1.00 1.54 H new ATOM 0 HG21 VAL A 31 -9.567 -2.128 0.063 1.00 1.54 H new ATOM 0 HG22 VAL A 31 -8.151 -1.276 -0.599 1.00 1.54 H new ATOM 0 HG23 VAL A 31 -7.928 -2.746 0.378 1.00 1.54 H new ATOM 460 N GLN A 32 -6.323 1.100 3.341 1.00 0.61 N ATOM 461 CA GLN A 32 -5.939 1.679 4.633 1.00 0.89 C ATOM 462 C GLN A 32 -7.079 1.647 5.614 1.00 1.12 C ATOM 463 O GLN A 32 -6.977 1.496 6.834 1.00 1.44 O ATOM 464 CB GLN A 32 -5.429 3.108 4.446 1.00 1.14 C ATOM 465 CG GLN A 32 -6.409 4.024 3.735 1.00 1.54 C ATOM 466 CD GLN A 32 -5.834 5.398 3.489 1.00 2.11 C ATOM 467 OE1 GLN A 32 -5.216 5.649 2.458 1.00 2.63 O ATOM 468 NE2 GLN A 32 -6.022 6.293 4.440 1.00 2.71 N ATOM 0 H GLN A 32 -6.122 1.702 2.542 1.00 0.61 H new ATOM 0 HA GLN A 32 -5.134 1.070 5.045 1.00 0.89 H new ATOM 0 HB2 GLN A 32 -5.196 3.531 5.423 1.00 1.14 H new ATOM 0 HB3 GLN A 32 -4.498 3.080 3.880 1.00 1.14 H new ATOM 0 HG2 GLN A 32 -6.696 3.577 2.783 1.00 1.54 H new ATOM 0 HG3 GLN A 32 -7.317 4.114 4.331 1.00 1.54 H new ATOM 0 HE21 GLN A 32 -6.542 6.042 5.281 1.00 2.71 H new ATOM 0 HE22 GLN A 32 -5.648 7.236 4.334 1.00 2.71 H new