USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=5 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 Set 1.1: A 16 ASN : amide:sc= -0.932! C(o=-2.7!,f=-19!) USER MOD Set 1.2: A 23 GLN : amide:sc= -1.74! C(o=-2.7!,f=-8!) USER MOD Single : A 6 HIS :FLIP no HD1:sc= 0 F(o=-0.63,f=0) USER MOD Single : A 8 ASN : amide:sc= -0.0451 K(o=-0.045,f=-2.1!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -168:sc= -0.0142 (180deg=-0.169) USER MOD Single : A 32 GLN :FLIP amide:sc= 0 F(o=-0.99,f=0) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 -0.184 3.682 -9.782 1.00 1.05 N ATOM 14 CA CYS A 2 -0.087 3.449 -8.342 1.00 0.76 C ATOM 15 C CYS A 2 -0.295 1.987 -8.051 1.00 0.64 C ATOM 16 O CYS A 2 -0.876 1.181 -8.783 1.00 0.82 O ATOM 17 CB CYS A 2 -1.121 4.301 -7.594 1.00 0.94 C ATOM 18 SG CYS A 2 -2.820 4.199 -8.266 1.00 0.92 S ATOM 0 HA CYS A 2 0.906 3.739 -7.998 1.00 0.76 H new ATOM 0 HB2 CYS A 2 -1.139 3.993 -6.549 1.00 0.94 H new ATOM 0 HB3 CYS A 2 -0.798 5.342 -7.614 1.00 0.94 H new ATOM 23 N GLY A 3 0.245 1.588 -6.902 1.00 0.51 N ATOM 24 CA GLY A 3 0.061 0.230 -6.417 1.00 0.60 C ATOM 25 C GLY A 3 -1.376 -0.032 -6.015 1.00 0.51 C ATOM 26 O GLY A 3 -2.090 0.898 -5.636 1.00 0.55 O ATOM 0 H GLY A 3 0.809 2.184 -6.296 1.00 0.51 H new ATOM 0 HA2 GLY A 3 0.356 -0.477 -7.193 1.00 0.60 H new ATOM 0 HA3 GLY A 3 0.715 0.057 -5.562 1.00 0.60 H new ATOM 30 N ILE A 4 -1.805 -1.287 -6.096 1.00 0.46 N ATOM 31 CA ILE A 4 -3.195 -1.634 -5.815 1.00 0.44 C ATOM 32 C ILE A 4 -3.316 -2.393 -4.514 1.00 0.39 C ATOM 33 O ILE A 4 -2.397 -2.913 -3.879 1.00 0.41 O ATOM 34 CB ILE A 4 -3.831 -2.459 -6.959 1.00 0.46 C ATOM 35 CG1 ILE A 4 -2.995 -3.707 -7.251 1.00 0.45 C ATOM 36 CG2 ILE A 4 -3.981 -1.604 -8.211 1.00 0.66 C ATOM 37 CD1 ILE A 4 -3.579 -4.602 -8.324 1.00 0.75 C ATOM 0 H ILE A 4 -1.214 -2.078 -6.353 1.00 0.46 H new ATOM 0 HA ILE A 4 -3.739 -0.693 -5.731 1.00 0.44 H new ATOM 0 HB ILE A 4 -4.823 -2.781 -6.643 1.00 0.46 H new ATOM 0 HG12 ILE A 4 -1.994 -3.399 -7.554 1.00 0.45 H new ATOM 0 HG13 ILE A 4 -2.886 -4.282 -6.332 1.00 0.45 H new ATOM 0 HG21 ILE A 4 -4.430 -2.199 -9.006 1.00 0.66 H new ATOM 0 HG22 ILE A 4 -4.620 -0.749 -7.993 1.00 0.66 H new ATOM 0 HG23 ILE A 4 -3.000 -1.252 -8.531 1.00 0.66 H new ATOM 0 HD11 ILE A 4 -2.929 -5.464 -8.472 1.00 0.75 H new ATOM 0 HD12 ILE A 4 -4.568 -4.942 -8.016 1.00 0.75 H new ATOM 0 HD13 ILE A 4 -3.662 -4.045 -9.257 1.00 0.75 H new ATOM 49 N LEU A 5 -4.585 -2.499 -4.115 1.00 0.45 N ATOM 50 CA LEU A 5 -4.999 -2.979 -2.787 1.00 0.57 C ATOM 51 C LEU A 5 -4.736 -4.451 -2.568 1.00 0.54 C ATOM 52 O LEU A 5 -5.223 -5.133 -1.665 1.00 0.78 O ATOM 53 CB LEU A 5 -6.490 -2.705 -2.592 1.00 0.72 C ATOM 54 CG LEU A 5 -7.393 -3.278 -3.688 1.00 0.75 C ATOM 55 CD1 LEU A 5 -8.645 -3.888 -3.088 1.00 1.02 C ATOM 56 CD2 LEU A 5 -7.760 -2.200 -4.695 1.00 1.25 C ATOM 0 H LEU A 5 -5.372 -2.250 -4.714 1.00 0.45 H new ATOM 0 HA LEU A 5 -4.397 -2.437 -2.058 1.00 0.57 H new ATOM 0 HB2 LEU A 5 -6.799 -3.118 -1.632 1.00 0.72 H new ATOM 0 HB3 LEU A 5 -6.644 -1.627 -2.539 1.00 0.72 H new ATOM 0 HG LEU A 5 -6.842 -4.063 -4.206 1.00 0.75 H new ATOM 0 HD11 LEU A 5 -9.272 -4.289 -3.884 1.00 1.02 H new ATOM 0 HD12 LEU A 5 -8.367 -4.691 -2.406 1.00 1.02 H new ATOM 0 HD13 LEU A 5 -9.197 -3.123 -2.542 1.00 1.02 H new ATOM 0 HD21 LEU A 5 -8.402 -2.626 -5.466 1.00 1.25 H new ATOM 0 HD22 LEU A 5 -8.289 -1.393 -4.188 1.00 1.25 H new ATOM 0 HD23 LEU A 5 -6.853 -1.807 -5.154 1.00 1.25 H new ATOM 68 N HIS A 6 -3.928 -5.012 -3.454 1.00 0.45 N ATOM 69 CA HIS A 6 -3.469 -6.387 -3.297 1.00 0.63 C ATOM 70 C HIS A 6 -2.235 -6.612 -4.127 1.00 0.57 C ATOM 71 O HIS A 6 -1.973 -7.620 -4.785 1.00 0.79 O ATOM 72 CB HIS A 6 -4.568 -7.416 -3.631 1.00 0.86 C ATOM 73 CG HIS A 6 -5.226 -7.251 -4.971 1.00 0.90 C ATOM 74 ND1 HIS A 6 -6.308 -6.529 -5.340 1.00 1.09 N flip ATOM 75 CD2 HIS A 6 -4.811 -7.913 -6.101 1.00 0.95 C flip ATOM 76 CE1 HIS A 6 -6.529 -6.765 -6.674 1.00 1.23 C flip ATOM 77 NE2 HIS A 6 -5.607 -7.602 -7.106 1.00 1.17 N flip ATOM 0 H HIS A 6 -3.576 -4.540 -4.287 1.00 0.45 H new ATOM 0 HA HIS A 6 -3.221 -6.538 -2.246 1.00 0.63 H new ATOM 0 HB2 HIS A 6 -4.133 -8.414 -3.580 1.00 0.86 H new ATOM 0 HB3 HIS A 6 -5.337 -7.363 -2.860 1.00 0.86 H new ATOM 0 HD2 HIS A 6 -3.966 -8.583 -6.158 1.00 0.95 H new ATOM 0 HE1 HIS A 6 -7.323 -6.338 -7.268 1.00 1.23 H new ATOM 0 HE2 HIS A 6 -5.523 -7.952 -8.060 1.00 1.17 H new ATOM 86 N ASP A 7 -1.400 -5.580 -4.100 1.00 0.37 N ATOM 87 CA ASP A 7 -0.105 -5.613 -4.775 1.00 0.33 C ATOM 88 C ASP A 7 0.973 -5.375 -3.754 1.00 0.31 C ATOM 89 O ASP A 7 0.912 -4.565 -2.822 1.00 0.44 O ATOM 90 CB ASP A 7 -0.042 -4.557 -5.883 1.00 0.39 C ATOM 91 CG ASP A 7 1.203 -4.687 -6.739 1.00 0.58 C ATOM 92 OD1 ASP A 7 1.396 -5.749 -7.364 1.00 0.96 O ATOM 93 OD2 ASP A 7 2.010 -3.734 -6.770 1.00 0.97 O ATOM 0 H ASP A 7 -1.597 -4.704 -3.615 1.00 0.37 H new ATOM 0 HA ASP A 7 0.039 -6.587 -5.243 1.00 0.33 H new ATOM 0 HB2 ASP A 7 -0.925 -4.646 -6.516 1.00 0.39 H new ATOM 0 HB3 ASP A 7 -0.069 -3.563 -5.436 1.00 0.39 H new ATOM 98 N ASN A 8 2.042 -6.161 -3.913 1.00 0.37 N ATOM 99 CA ASN A 8 3.185 -6.126 -2.997 1.00 0.39 C ATOM 100 C ASN A 8 3.737 -4.728 -2.914 1.00 0.41 C ATOM 101 O ASN A 8 3.927 -3.965 -3.861 1.00 0.57 O ATOM 102 CB ASN A 8 4.286 -7.107 -3.431 1.00 0.55 C ATOM 103 CG ASN A 8 4.967 -6.722 -4.736 1.00 1.40 C ATOM 104 OD1 ASN A 8 4.342 -6.178 -5.645 1.00 2.09 O ATOM 105 ND2 ASN A 8 6.259 -6.996 -4.834 1.00 2.19 N ATOM 0 H ASN A 8 2.139 -6.834 -4.673 1.00 0.37 H new ATOM 0 HA ASN A 8 2.835 -6.434 -2.012 1.00 0.39 H new ATOM 0 HB2 ASN A 8 5.037 -7.168 -2.644 1.00 0.55 H new ATOM 0 HB3 ASN A 8 3.853 -8.102 -3.537 1.00 0.55 H new ATOM 0 HD21 ASN A 8 6.768 -6.755 -5.684 1.00 2.19 H new ATOM 0 HD22 ASN A 8 6.745 -7.448 -4.059 1.00 2.19 H new ATOM 112 N CYS A 9 4.022 -4.343 -1.678 1.00 0.34 N ATOM 113 CA CYS A 9 4.457 -2.987 -1.383 1.00 0.41 C ATOM 114 C CYS A 9 5.175 -2.972 -0.061 1.00 0.44 C ATOM 115 O CYS A 9 4.905 -3.672 0.920 1.00 0.62 O ATOM 116 CB CYS A 9 3.248 -2.040 -1.353 1.00 0.59 C ATOM 117 SG CYS A 9 3.672 -0.267 -1.348 1.00 1.11 S ATOM 0 H CYS A 9 3.959 -4.953 -0.863 1.00 0.34 H new ATOM 0 HA CYS A 9 5.139 -2.645 -2.161 1.00 0.41 H new ATOM 0 HB2 CYS A 9 2.619 -2.247 -2.219 1.00 0.59 H new ATOM 0 HB3 CYS A 9 2.653 -2.260 -0.467 1.00 0.59 H new ATOM 122 N VAL A 10 6.195 -2.125 -0.027 1.00 0.51 N ATOM 123 CA VAL A 10 6.990 -1.924 1.173 1.00 0.66 C ATOM 124 C VAL A 10 6.275 -0.950 2.074 1.00 0.62 C ATOM 125 O VAL A 10 5.537 -0.031 1.703 1.00 0.93 O ATOM 126 CB VAL A 10 8.405 -1.391 0.835 1.00 0.93 C ATOM 127 CG1 VAL A 10 9.256 -1.248 2.091 1.00 1.70 C ATOM 128 CG2 VAL A 10 9.096 -2.302 -0.170 1.00 1.52 C ATOM 0 H VAL A 10 6.492 -1.563 -0.825 1.00 0.51 H new ATOM 0 HA VAL A 10 7.112 -2.884 1.675 1.00 0.66 H new ATOM 0 HB VAL A 10 8.290 -0.403 0.390 1.00 0.93 H new ATOM 0 HG11 VAL A 10 10.243 -0.872 1.821 1.00 1.70 H new ATOM 0 HG12 VAL A 10 8.777 -0.550 2.777 1.00 1.70 H new ATOM 0 HG13 VAL A 10 9.358 -2.220 2.574 1.00 1.70 H new ATOM 0 HG21 VAL A 10 10.088 -1.910 -0.394 1.00 1.52 H new ATOM 0 HG22 VAL A 10 9.188 -3.304 0.250 1.00 1.52 H new ATOM 0 HG23 VAL A 10 8.508 -2.345 -1.086 1.00 1.52 H new ATOM 138 N TYR A 11 6.491 -1.165 3.368 1.00 0.92 N ATOM 139 CA TYR A 11 5.867 -0.349 4.406 1.00 1.15 C ATOM 140 C TYR A 11 6.531 1.004 4.445 1.00 1.00 C ATOM 141 O TYR A 11 7.290 1.418 5.325 1.00 1.61 O ATOM 142 CB TYR A 11 5.968 -1.046 5.770 1.00 1.97 C ATOM 143 CG TYR A 11 5.159 -0.390 6.871 1.00 2.55 C ATOM 144 CD1 TYR A 11 3.817 -0.699 7.054 1.00 3.30 C ATOM 145 CD2 TYR A 11 5.739 0.533 7.734 1.00 2.90 C ATOM 146 CE1 TYR A 11 3.078 -0.109 8.061 1.00 4.26 C ATOM 147 CE2 TYR A 11 5.007 1.125 8.745 1.00 3.82 C ATOM 148 CZ TYR A 11 3.679 0.803 8.904 1.00 4.46 C ATOM 149 OH TYR A 11 2.948 1.380 9.919 1.00 5.54 O ATOM 0 H TYR A 11 7.098 -1.903 3.725 1.00 0.92 H new ATOM 0 HA TYR A 11 4.810 -0.218 4.175 1.00 1.15 H new ATOM 0 HB2 TYR A 11 5.639 -2.080 5.661 1.00 1.97 H new ATOM 0 HB3 TYR A 11 7.015 -1.075 6.073 1.00 1.97 H new ATOM 0 HD1 TYR A 11 3.343 -1.413 6.397 1.00 3.30 H new ATOM 0 HD2 TYR A 11 6.780 0.792 7.612 1.00 2.90 H new ATOM 0 HE1 TYR A 11 2.035 -0.360 8.188 1.00 4.26 H new ATOM 0 HE2 TYR A 11 5.475 1.838 9.408 1.00 3.82 H new ATOM 0 HH TYR A 11 3.518 1.998 10.422 1.00 5.54 H new ATOM 159 N VAL A 12 6.247 1.757 3.389 1.00 0.59 N ATOM 160 CA VAL A 12 6.741 3.120 3.249 1.00 0.92 C ATOM 161 C VAL A 12 5.591 4.040 2.891 1.00 0.73 C ATOM 162 O VAL A 12 5.298 4.439 1.760 1.00 1.16 O ATOM 163 CB VAL A 12 7.877 3.212 2.193 1.00 1.65 C ATOM 164 CG1 VAL A 12 7.436 2.661 0.843 1.00 2.26 C ATOM 165 CG2 VAL A 12 8.372 4.644 2.052 1.00 2.45 C ATOM 0 H VAL A 12 5.670 1.441 2.609 1.00 0.59 H new ATOM 0 HA VAL A 12 7.167 3.433 4.202 1.00 0.92 H new ATOM 0 HB VAL A 12 8.702 2.595 2.548 1.00 1.65 H new ATOM 0 HG11 VAL A 12 8.257 2.743 0.131 1.00 2.26 H new ATOM 0 HG12 VAL A 12 7.153 1.614 0.952 1.00 2.26 H new ATOM 0 HG13 VAL A 12 6.582 3.232 0.479 1.00 2.26 H new ATOM 0 HG21 VAL A 12 9.167 4.683 1.307 1.00 2.45 H new ATOM 0 HG22 VAL A 12 7.548 5.284 1.737 1.00 2.45 H new ATOM 0 HG23 VAL A 12 8.756 4.992 3.011 1.00 2.45 H new ATOM 175 N PRO A 13 4.836 4.425 3.940 1.00 1.01 N ATOM 176 CA PRO A 13 3.661 5.290 3.792 1.00 1.29 C ATOM 177 C PRO A 13 4.023 6.695 3.387 1.00 1.09 C ATOM 178 O PRO A 13 3.345 7.431 2.664 1.00 1.07 O ATOM 179 CB PRO A 13 3.026 5.279 5.184 1.00 2.06 C ATOM 180 CG PRO A 13 4.143 4.959 6.111 1.00 2.35 C ATOM 181 CD PRO A 13 5.063 4.044 5.351 1.00 1.71 C ATOM 0 HA PRO A 13 2.996 4.934 3.005 1.00 1.29 H new ATOM 0 HB2 PRO A 13 2.579 6.244 5.422 1.00 2.06 H new ATOM 0 HB3 PRO A 13 2.232 4.535 5.250 1.00 2.06 H new ATOM 0 HG2 PRO A 13 4.663 5.865 6.422 1.00 2.35 H new ATOM 0 HG3 PRO A 13 3.773 4.477 7.016 1.00 2.35 H new ATOM 0 HD2 PRO A 13 6.103 4.187 5.643 1.00 1.71 H new ATOM 0 HD3 PRO A 13 4.823 2.996 5.528 1.00 1.71 H new ATOM 189 N ALA A 14 5.206 7.106 3.864 1.00 1.33 N ATOM 190 CA ALA A 14 5.703 8.467 3.644 1.00 1.64 C ATOM 191 C ALA A 14 5.689 8.803 2.178 1.00 1.58 C ATOM 192 O ALA A 14 5.280 9.852 1.677 1.00 1.81 O ATOM 193 CB ALA A 14 7.104 8.629 4.210 1.00 2.17 C ATOM 0 H ALA A 14 5.836 6.513 4.405 1.00 1.33 H new ATOM 0 HA ALA A 14 5.041 9.158 4.166 1.00 1.64 H new ATOM 0 HB1 ALA A 14 7.452 9.647 4.035 1.00 2.17 H new ATOM 0 HB2 ALA A 14 7.089 8.430 5.282 1.00 2.17 H new ATOM 0 HB3 ALA A 14 7.778 7.926 3.720 1.00 2.17 H new ATOM 199 N GLN A 15 6.155 7.829 1.408 1.00 1.44 N ATOM 200 CA GLN A 15 6.148 7.936 -0.041 1.00 1.44 C ATOM 201 C GLN A 15 5.346 6.795 -0.608 1.00 1.09 C ATOM 202 O GLN A 15 5.716 6.024 -1.495 1.00 1.16 O ATOM 203 CB GLN A 15 7.571 7.918 -0.601 1.00 1.84 C ATOM 204 CG GLN A 15 7.630 8.248 -2.086 1.00 2.46 C ATOM 205 CD GLN A 15 8.962 7.908 -2.721 1.00 2.98 C ATOM 206 OE1 GLN A 15 10.010 7.946 -2.072 1.00 3.41 O ATOM 207 NE2 GLN A 15 8.926 7.575 -4.001 1.00 3.57 N ATOM 0 H GLN A 15 6.543 6.956 1.765 1.00 1.44 H new ATOM 0 HA GLN A 15 5.695 8.885 -0.327 1.00 1.44 H new ATOM 0 HB2 GLN A 15 8.181 8.634 -0.051 1.00 1.84 H new ATOM 0 HB3 GLN A 15 8.008 6.933 -0.436 1.00 1.84 H new ATOM 0 HG2 GLN A 15 6.839 7.705 -2.604 1.00 2.46 H new ATOM 0 HG3 GLN A 15 7.430 9.311 -2.224 1.00 2.46 H new ATOM 0 HE21 GLN A 15 8.036 7.557 -4.498 1.00 3.57 H new ATOM 0 HE22 GLN A 15 9.789 7.336 -4.490 1.00 3.57 H new ATOM 216 N ASN A 16 4.145 6.665 -0.035 1.00 0.85 N ATOM 217 CA ASN A 16 3.184 5.629 -0.429 1.00 0.74 C ATOM 218 C ASN A 16 2.994 5.645 -1.932 1.00 0.63 C ATOM 219 O ASN A 16 2.467 6.554 -2.579 1.00 0.65 O ATOM 220 CB ASN A 16 1.845 5.872 0.283 1.00 0.93 C ATOM 221 CG ASN A 16 0.819 4.776 0.043 1.00 0.87 C ATOM 222 OD1 ASN A 16 0.839 4.094 -0.977 1.00 1.63 O ATOM 223 ND2 ASN A 16 -0.089 4.598 0.993 1.00 1.28 N ATOM 0 H ASN A 16 3.812 7.273 0.713 1.00 0.85 H new ATOM 0 HA ASN A 16 3.567 4.651 -0.138 1.00 0.74 H new ATOM 0 HB2 ASN A 16 2.024 5.962 1.354 1.00 0.93 H new ATOM 0 HB3 ASN A 16 1.433 6.824 -0.052 1.00 0.93 H new ATOM 0 HD21 ASN A 16 -0.801 3.875 0.889 1.00 1.28 H new ATOM 0 HD22 ASN A 16 -0.075 5.184 1.828 1.00 1.28 H new ATOM 230 N PRO A 17 3.478 4.561 -2.576 1.00 0.65 N ATOM 231 CA PRO A 17 3.417 4.398 -4.026 1.00 0.61 C ATOM 232 C PRO A 17 2.148 3.728 -4.485 1.00 0.60 C ATOM 233 O PRO A 17 1.873 3.396 -5.643 1.00 0.86 O ATOM 234 CB PRO A 17 4.623 3.508 -4.307 1.00 0.79 C ATOM 235 CG PRO A 17 4.764 2.653 -3.088 1.00 0.94 C ATOM 236 CD PRO A 17 4.143 3.408 -1.933 1.00 0.84 C ATOM 0 HA PRO A 17 3.427 5.353 -4.551 1.00 0.61 H new ATOM 0 HB2 PRO A 17 4.467 2.901 -5.199 1.00 0.79 H new ATOM 0 HB3 PRO A 17 5.521 4.102 -4.479 1.00 0.79 H new ATOM 0 HG2 PRO A 17 4.266 1.694 -3.232 1.00 0.94 H new ATOM 0 HG3 PRO A 17 5.814 2.440 -2.887 1.00 0.94 H new ATOM 0 HD2 PRO A 17 3.430 2.789 -1.389 1.00 0.84 H new ATOM 0 HD3 PRO A 17 4.897 3.731 -1.216 1.00 0.84 H new ATOM 244 N CYS A 18 1.296 3.496 -3.503 1.00 0.52 N ATOM 245 CA CYS A 18 0.012 2.863 -3.731 1.00 0.52 C ATOM 246 C CYS A 18 -1.005 3.940 -3.998 1.00 0.44 C ATOM 247 O CYS A 18 -0.865 5.138 -3.739 1.00 0.49 O ATOM 248 CB CYS A 18 -0.379 2.028 -2.508 1.00 0.71 C ATOM 249 SG CYS A 18 -1.799 0.924 -2.766 1.00 1.03 S ATOM 0 H CYS A 18 1.475 3.740 -2.529 1.00 0.52 H new ATOM 0 HA CYS A 18 0.062 2.193 -4.590 1.00 0.52 H new ATOM 0 HB2 CYS A 18 0.479 1.429 -2.204 1.00 0.71 H new ATOM 0 HB3 CYS A 18 -0.605 2.702 -1.682 1.00 0.71 H new ATOM 254 N CYS A 19 -2.115 3.504 -4.586 1.00 0.43 N ATOM 255 CA CYS A 19 -3.209 4.410 -4.924 1.00 0.44 C ATOM 256 C CYS A 19 -3.733 5.054 -3.670 1.00 0.40 C ATOM 257 O CYS A 19 -4.072 4.466 -2.640 1.00 0.41 O ATOM 258 CB CYS A 19 -4.318 3.659 -5.658 1.00 0.56 C ATOM 259 SG CYS A 19 -3.743 2.773 -7.147 1.00 1.12 S ATOM 0 H CYS A 19 -2.281 2.530 -4.838 1.00 0.43 H new ATOM 0 HA CYS A 19 -2.838 5.189 -5.590 1.00 0.44 H new ATOM 0 HB2 CYS A 19 -4.775 2.944 -4.974 1.00 0.56 H new ATOM 0 HB3 CYS A 19 -5.096 4.367 -5.945 1.00 0.56 H new ATOM 264 N ARG A 20 -3.786 6.384 -3.754 1.00 0.50 N ATOM 265 CA ARG A 20 -4.160 7.229 -2.621 1.00 0.57 C ATOM 266 C ARG A 20 -5.504 6.809 -2.084 1.00 0.49 C ATOM 267 O ARG A 20 -6.580 6.866 -2.683 1.00 0.63 O ATOM 268 CB ARG A 20 -4.181 8.705 -3.027 1.00 0.81 C ATOM 269 CG ARG A 20 -4.367 9.647 -1.851 1.00 1.60 C ATOM 270 CD ARG A 20 -3.209 9.550 -0.868 1.00 2.27 C ATOM 271 NE ARG A 20 -3.479 10.289 0.364 1.00 2.90 N ATOM 272 CZ ARG A 20 -2.667 10.307 1.422 1.00 3.86 C ATOM 273 NH1 ARG A 20 -1.489 9.696 1.384 1.00 4.34 N ATOM 274 NH2 ARG A 20 -3.020 10.964 2.520 1.00 4.72 N ATOM 0 H ARG A 20 -3.572 6.903 -4.605 1.00 0.50 H new ATOM 0 HA ARG A 20 -3.414 7.106 -1.836 1.00 0.57 H new ATOM 0 HB2 ARG A 20 -3.248 8.949 -3.535 1.00 0.81 H new ATOM 0 HB3 ARG A 20 -4.986 8.866 -3.744 1.00 0.81 H new ATOM 0 HG2 ARG A 20 -4.452 10.671 -2.214 1.00 1.60 H new ATOM 0 HG3 ARG A 20 -5.300 9.412 -1.339 1.00 1.60 H new ATOM 0 HD2 ARG A 20 -3.021 8.503 -0.630 1.00 2.27 H new ATOM 0 HD3 ARG A 20 -2.303 9.939 -1.334 1.00 2.27 H new ATOM 0 HE ARG A 20 -4.345 10.826 0.418 1.00 2.90 H new ATOM 0 HH11 ARG A 20 -1.196 9.206 0.539 1.00 4.34 H new ATOM 0 HH12 ARG A 20 -0.877 9.717 2.200 1.00 4.34 H new ATOM 0 HH21 ARG A 20 -3.913 11.456 2.555 1.00 4.72 H new ATOM 0 HH22 ARG A 20 -2.398 10.977 3.329 1.00 4.72 H new ATOM 288 N GLY A 21 -5.437 6.351 -0.843 1.00 0.42 N ATOM 289 CA GLY A 21 -6.592 5.783 -0.178 1.00 0.43 C ATOM 290 C GLY A 21 -6.298 4.376 0.287 1.00 0.40 C ATOM 291 O GLY A 21 -7.004 3.819 1.133 1.00 0.55 O ATOM 0 H GLY A 21 -4.589 6.363 -0.277 1.00 0.42 H new ATOM 0 HA2 GLY A 21 -6.869 6.403 0.674 1.00 0.43 H new ATOM 0 HA3 GLY A 21 -7.444 5.777 -0.858 1.00 0.43 H new ATOM 295 N LEU A 22 -5.250 3.803 -0.287 1.00 0.31 N ATOM 296 CA LEU A 22 -4.766 2.492 0.098 1.00 0.33 C ATOM 297 C LEU A 22 -3.468 2.662 0.848 1.00 0.39 C ATOM 298 O LEU A 22 -2.643 3.558 0.659 1.00 0.50 O ATOM 299 CB LEU A 22 -4.564 1.623 -1.142 1.00 0.38 C ATOM 300 CG LEU A 22 -5.748 1.580 -2.114 1.00 0.48 C ATOM 301 CD1 LEU A 22 -5.403 0.756 -3.338 1.00 1.25 C ATOM 302 CD2 LEU A 22 -6.987 1.020 -1.434 1.00 1.15 C ATOM 0 H LEU A 22 -4.712 4.239 -1.036 1.00 0.31 H new ATOM 0 HA LEU A 22 -5.494 1.996 0.740 1.00 0.33 H new ATOM 0 HB2 LEU A 22 -3.687 1.985 -1.679 1.00 0.38 H new ATOM 0 HB3 LEU A 22 -4.343 0.605 -0.820 1.00 0.38 H new ATOM 0 HG LEU A 22 -5.962 2.601 -2.430 1.00 0.48 H new ATOM 0 HD11 LEU A 22 -6.256 0.737 -4.016 1.00 1.25 H new ATOM 0 HD12 LEU A 22 -4.546 1.199 -3.845 1.00 1.25 H new ATOM 0 HD13 LEU A 22 -5.159 -0.262 -3.034 1.00 1.25 H new ATOM 0 HD21 LEU A 22 -7.814 0.999 -2.144 1.00 1.15 H new ATOM 0 HD22 LEU A 22 -6.784 0.008 -1.084 1.00 1.15 H new ATOM 0 HD23 LEU A 22 -7.253 1.651 -0.586 1.00 1.15 H new ATOM 314 N GLN A 23 -3.251 1.740 1.777 1.00 0.43 N ATOM 315 CA GLN A 23 -2.114 1.816 2.684 1.00 0.54 C ATOM 316 C GLN A 23 -1.224 0.620 2.485 1.00 0.41 C ATOM 317 O GLN A 23 -1.568 -0.563 2.563 1.00 0.42 O ATOM 318 CB GLN A 23 -2.604 1.895 4.135 1.00 0.76 C ATOM 319 CG GLN A 23 -1.499 2.101 5.167 1.00 1.45 C ATOM 320 CD GLN A 23 -0.753 3.419 5.009 1.00 2.11 C ATOM 321 OE1 GLN A 23 -0.553 3.917 3.899 1.00 2.66 O ATOM 322 NE2 GLN A 23 -0.356 4.004 6.126 1.00 2.84 N ATOM 0 H GLN A 23 -3.850 0.928 1.922 1.00 0.43 H new ATOM 0 HA GLN A 23 -1.539 2.716 2.468 1.00 0.54 H new ATOM 0 HB2 GLN A 23 -3.319 2.713 4.219 1.00 0.76 H new ATOM 0 HB3 GLN A 23 -3.140 0.977 4.374 1.00 0.76 H new ATOM 0 HG2 GLN A 23 -1.934 2.057 6.166 1.00 1.45 H new ATOM 0 HG3 GLN A 23 -0.787 1.279 5.093 1.00 1.45 H new ATOM 0 HE21 GLN A 23 -0.539 3.562 7.027 1.00 2.84 H new ATOM 0 HE22 GLN A 23 0.134 4.898 6.087 1.00 2.84 H new ATOM 331 N CYS A 24 0.027 0.942 2.187 1.00 0.46 N ATOM 332 CA CYS A 24 1.051 -0.070 1.962 1.00 0.44 C ATOM 333 C CYS A 24 1.511 -0.658 3.266 1.00 0.40 C ATOM 334 O CYS A 24 2.234 -0.105 4.100 1.00 0.57 O ATOM 335 CB CYS A 24 2.247 0.517 1.208 1.00 0.61 C ATOM 336 SG CYS A 24 2.017 0.642 -0.595 1.00 1.14 S ATOM 0 H CYS A 24 0.359 1.902 2.095 1.00 0.46 H new ATOM 0 HA CYS A 24 0.609 -0.859 1.353 1.00 0.44 H new ATOM 0 HB2 CYS A 24 2.458 1.510 1.604 1.00 0.61 H new ATOM 0 HB3 CYS A 24 3.124 -0.099 1.408 1.00 0.61 H new ATOM 341 N ARG A 25 1.054 -1.884 3.471 1.00 0.35 N ATOM 342 CA ARG A 25 1.498 -2.697 4.589 1.00 0.45 C ATOM 343 C ARG A 25 2.758 -3.405 4.180 1.00 0.43 C ATOM 344 O ARG A 25 3.040 -3.749 3.032 1.00 0.56 O ATOM 345 CB ARG A 25 0.424 -3.716 4.979 1.00 0.57 C ATOM 346 CG ARG A 25 0.918 -4.760 5.968 1.00 1.37 C ATOM 347 CD ARG A 25 -0.117 -5.842 6.217 1.00 1.70 C ATOM 348 NE ARG A 25 -1.224 -5.373 7.047 1.00 2.29 N ATOM 349 CZ ARG A 25 -1.908 -6.160 7.870 1.00 2.97 C ATOM 350 NH1 ARG A 25 -1.616 -7.451 7.948 1.00 3.32 N ATOM 351 NH2 ARG A 25 -2.885 -5.654 8.609 1.00 3.76 N ATOM 0 H ARG A 25 0.368 -2.340 2.869 1.00 0.35 H new ATOM 0 HA ARG A 25 1.683 -2.062 5.455 1.00 0.45 H new ATOM 0 HB2 ARG A 25 -0.427 -3.190 5.411 1.00 0.57 H new ATOM 0 HB3 ARG A 25 0.065 -4.218 4.080 1.00 0.57 H new ATOM 0 HG2 ARG A 25 1.833 -5.214 5.589 1.00 1.37 H new ATOM 0 HG3 ARG A 25 1.170 -4.275 6.911 1.00 1.37 H new ATOM 0 HD2 ARG A 25 -0.507 -6.195 5.262 1.00 1.70 H new ATOM 0 HD3 ARG A 25 0.361 -6.694 6.701 1.00 1.70 H new ATOM 0 HE ARG A 25 -1.486 -4.389 6.992 1.00 2.29 H new ATOM 0 HH11 ARG A 25 -0.866 -7.840 7.376 1.00 3.32 H new ATOM 0 HH12 ARG A 25 -2.141 -8.055 8.580 1.00 3.32 H new ATOM 0 HH21 ARG A 25 -3.111 -4.661 8.545 1.00 3.76 H new ATOM 0 HH22 ARG A 25 -3.411 -6.257 9.241 1.00 3.76 H new ATOM 365 N TYR A 26 3.594 -3.637 5.194 1.00 0.57 N ATOM 366 CA TYR A 26 4.872 -4.324 5.017 1.00 0.66 C ATOM 367 C TYR A 26 4.637 -5.677 4.395 1.00 0.54 C ATOM 368 O TYR A 26 4.421 -6.730 5.000 1.00 0.68 O ATOM 369 CB TYR A 26 5.580 -4.464 6.370 1.00 0.94 C ATOM 370 CG TYR A 26 6.956 -5.092 6.294 1.00 1.57 C ATOM 371 CD1 TYR A 26 7.981 -4.481 5.582 1.00 2.34 C ATOM 372 CD2 TYR A 26 7.230 -6.296 6.932 1.00 2.25 C ATOM 373 CE1 TYR A 26 9.237 -5.049 5.510 1.00 3.40 C ATOM 374 CE2 TYR A 26 8.485 -6.870 6.862 1.00 3.35 C ATOM 375 CZ TYR A 26 9.480 -6.252 6.159 1.00 3.83 C ATOM 376 OH TYR A 26 10.738 -6.804 6.077 1.00 5.02 O ATOM 0 H TYR A 26 3.404 -3.355 6.156 1.00 0.57 H new ATOM 0 HA TYR A 26 5.511 -3.741 4.353 1.00 0.66 H new ATOM 0 HB2 TYR A 26 5.669 -3.477 6.824 1.00 0.94 H new ATOM 0 HB3 TYR A 26 4.956 -5.064 7.032 1.00 0.94 H new ATOM 0 HD1 TYR A 26 7.792 -3.546 5.076 1.00 2.34 H new ATOM 0 HD2 TYR A 26 6.450 -6.791 7.491 1.00 2.25 H new ATOM 0 HE1 TYR A 26 10.024 -4.562 4.954 1.00 3.40 H new ATOM 0 HE2 TYR A 26 8.679 -7.807 7.363 1.00 3.35 H new ATOM 0 HH TYR A 26 10.760 -7.644 6.581 1.00 5.02 H new ATOM 386 N GLY A 27 4.648 -5.637 3.070 1.00 0.43 N ATOM 387 CA GLY A 27 4.407 -6.814 2.271 1.00 0.42 C ATOM 388 C GLY A 27 3.584 -6.481 1.047 1.00 0.34 C ATOM 389 O GLY A 27 3.955 -6.822 -0.078 1.00 0.39 O ATOM 0 H GLY A 27 4.824 -4.791 2.529 1.00 0.43 H new ATOM 0 HA2 GLY A 27 5.358 -7.251 1.966 1.00 0.42 H new ATOM 0 HA3 GLY A 27 3.889 -7.564 2.869 1.00 0.42 H new ATOM 393 N LYS A 28 2.474 -5.781 1.264 1.00 0.32 N ATOM 394 CA LYS A 28 1.575 -5.401 0.179 1.00 0.38 C ATOM 395 C LYS A 28 0.684 -4.279 0.634 1.00 0.29 C ATOM 396 O LYS A 28 0.458 -3.964 1.804 1.00 0.28 O ATOM 397 CB LYS A 28 0.729 -6.590 -0.293 1.00 0.60 C ATOM 398 CG LYS A 28 -0.201 -7.165 0.765 1.00 0.68 C ATOM 399 CD LYS A 28 -1.141 -8.196 0.159 1.00 1.17 C ATOM 400 CE LYS A 28 -2.019 -8.854 1.210 1.00 1.65 C ATOM 401 NZ LYS A 28 -1.227 -9.669 2.165 1.00 2.20 N ATOM 0 H LYS A 28 2.175 -5.464 2.186 1.00 0.32 H new ATOM 0 HA LYS A 28 2.179 -5.070 -0.666 1.00 0.38 H new ATOM 0 HB2 LYS A 28 0.133 -6.277 -1.151 1.00 0.60 H new ATOM 0 HB3 LYS A 28 1.396 -7.379 -0.639 1.00 0.60 H new ATOM 0 HG2 LYS A 28 0.386 -7.625 1.560 1.00 0.68 H new ATOM 0 HG3 LYS A 28 -0.780 -6.362 1.221 1.00 0.68 H new ATOM 0 HD2 LYS A 28 -1.771 -7.716 -0.590 1.00 1.17 H new ATOM 0 HD3 LYS A 28 -0.558 -8.960 -0.356 1.00 1.17 H new ATOM 0 HE2 LYS A 28 -2.568 -8.087 1.756 1.00 1.65 H new ATOM 0 HE3 LYS A 28 -2.759 -9.487 0.720 1.00 1.65 H new ATOM 0 HZ1 LYS A 28 -1.868 -10.258 2.734 1.00 2.20 H new ATOM 0 HZ2 LYS A 28 -0.571 -10.281 1.639 1.00 2.20 H new ATOM 0 HZ3 LYS A 28 -0.686 -9.040 2.793 1.00 2.20 H new ATOM 415 N CYS A 29 0.124 -3.611 -0.362 1.00 0.32 N ATOM 416 CA CYS A 29 -0.802 -2.520 -0.115 1.00 0.33 C ATOM 417 C CYS A 29 -2.174 -3.076 0.139 1.00 0.34 C ATOM 418 O CYS A 29 -2.689 -4.022 -0.460 1.00 0.52 O ATOM 419 CB CYS A 29 -0.834 -1.555 -1.297 1.00 0.48 C ATOM 420 SG CYS A 29 -1.911 -0.114 -1.029 1.00 0.95 S ATOM 0 H CYS A 29 0.295 -3.806 -1.348 1.00 0.32 H new ATOM 0 HA CYS A 29 -0.466 -1.967 0.762 1.00 0.33 H new ATOM 0 HB2 CYS A 29 0.179 -1.208 -1.500 1.00 0.48 H new ATOM 0 HB3 CYS A 29 -1.172 -2.091 -2.184 1.00 0.48 H new ATOM 425 N LEU A 30 -2.828 -2.452 1.110 1.00 0.32 N ATOM 426 CA LEU A 30 -4.165 -2.847 1.530 1.00 0.38 C ATOM 427 C LEU A 30 -5.064 -1.640 1.542 1.00 0.33 C ATOM 428 O LEU A 30 -4.701 -0.465 1.467 1.00 0.45 O ATOM 429 CB LEU A 30 -4.123 -3.484 2.924 1.00 0.53 C ATOM 430 CG LEU A 30 -3.346 -4.801 3.016 1.00 0.82 C ATOM 431 CD1 LEU A 30 -3.330 -5.308 4.446 1.00 1.35 C ATOM 432 CD2 LEU A 30 -3.957 -5.848 2.094 1.00 1.19 C ATOM 0 H LEU A 30 -2.447 -1.660 1.627 1.00 0.32 H new ATOM 0 HA LEU A 30 -4.555 -3.583 0.827 1.00 0.38 H new ATOM 0 HB2 LEU A 30 -3.680 -2.770 3.619 1.00 0.53 H new ATOM 0 HB3 LEU A 30 -5.146 -3.660 3.256 1.00 0.53 H new ATOM 0 HG LEU A 30 -2.320 -4.616 2.699 1.00 0.82 H new ATOM 0 HD11 LEU A 30 -2.774 -6.244 4.494 1.00 1.35 H new ATOM 0 HD12 LEU A 30 -2.852 -4.569 5.089 1.00 1.35 H new ATOM 0 HD13 LEU A 30 -4.353 -5.476 4.784 1.00 1.35 H new ATOM 0 HD21 LEU A 30 -3.392 -6.777 2.173 1.00 1.19 H new ATOM 0 HD22 LEU A 30 -4.992 -6.028 2.383 1.00 1.19 H new ATOM 0 HD23 LEU A 30 -3.925 -5.490 1.065 1.00 1.19 H new ATOM 444 N VAL A 31 -6.352 -1.940 1.647 1.00 0.44 N ATOM 445 CA VAL A 31 -7.384 -0.911 1.687 1.00 0.51 C ATOM 446 C VAL A 31 -7.492 -0.337 3.071 1.00 0.58 C ATOM 447 O VAL A 31 -7.509 -0.982 4.123 1.00 0.86 O ATOM 448 CB VAL A 31 -8.771 -1.450 1.261 1.00 0.82 C ATOM 449 CG1 VAL A 31 -8.774 -1.835 -0.203 1.00 1.54 C ATOM 450 CG2 VAL A 31 -9.192 -2.636 2.120 1.00 1.54 C ATOM 0 H VAL A 31 -6.709 -2.894 1.706 1.00 0.44 H new ATOM 0 HA VAL A 31 -7.085 -0.140 0.977 1.00 0.51 H new ATOM 0 HB VAL A 31 -9.494 -0.649 1.411 1.00 0.82 H new ATOM 0 HG11 VAL A 31 -9.759 -2.211 -0.478 1.00 1.54 H new ATOM 0 HG12 VAL A 31 -8.536 -0.961 -0.810 1.00 1.54 H new ATOM 0 HG13 VAL A 31 -8.028 -2.611 -0.377 1.00 1.54 H new ATOM 0 HG21 VAL A 31 -10.170 -2.991 1.796 1.00 1.54 H new ATOM 0 HG22 VAL A 31 -8.462 -3.438 2.016 1.00 1.54 H new ATOM 0 HG23 VAL A 31 -9.246 -2.328 3.164 1.00 1.54 H new ATOM 460 N GLN A 32 -7.561 0.990 3.093 1.00 0.61 N ATOM 461 CA GLN A 32 -7.852 1.713 4.322 1.00 0.89 C ATOM 462 C GLN A 32 -9.323 1.607 4.588 1.00 1.12 C ATOM 463 O GLN A 32 -10.221 2.131 3.922 1.00 1.44 O ATOM 464 CB GLN A 32 -7.428 3.178 4.220 1.00 1.14 C ATOM 465 CG GLN A 32 -5.923 3.381 4.227 1.00 1.54 C ATOM 466 CD GLN A 32 -5.537 4.845 4.161 1.00 2.11 C ATOM 467 OE1 GLN A 32 -6.336 5.638 3.462 1.00 2.63 O flip ATOM 468 NE2 GLN A 32 -4.523 5.260 4.724 1.00 2.71 N flip ATOM 0 H GLN A 32 -7.420 1.584 2.276 1.00 0.61 H new ATOM 0 HA GLN A 32 -7.287 1.275 5.145 1.00 0.89 H new ATOM 0 HB2 GLN A 32 -7.839 3.603 3.304 1.00 1.14 H new ATOM 0 HB3 GLN A 32 -7.864 3.732 5.051 1.00 1.14 H new ATOM 0 HG2 GLN A 32 -5.504 2.938 5.130 1.00 1.54 H new ATOM 0 HG3 GLN A 32 -5.484 2.854 3.380 1.00 1.54 H new ATOM 0 HE21 GLN A 32 -3.934 4.617 5.253 1.00 2.71 H new ATOM 0 HE22 GLN A 32 -4.273 6.247 4.661 1.00 2.71 H new