USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=8 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 5 CYS SG : rot -159:sc= -1.67 USER MOD Set 1.2: A 8 CYS SG : rot -145:sc= -0.769! USER MOD Set 1.3: A 26 HIS : no HD1:sc= 0.451 K(o=-2.6,f=-6.4!) USER MOD Set 1.4: A 29 CYS SG : rot 155:sc= -0.647 USER MOD Single : A 2 ASN : amide:sc= -0.284 K(o=-0.28,f=-1.4!) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0856 USER MOD Single : A 17 LYS NZ :NH3+ 159:sc= -0.0387 (180deg=-0.256) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 20 CYS SG : rot 161:sc= 0.425 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -150:sc= 1.24 (180deg=0.975) USER MOD ----------------------------------------------------------------- ATOM 24 N ASN A 2 6.137 7.650 -5.423 1.00 1.90 N ATOM 25 CA ASN A 2 5.671 6.291 -5.188 1.00 1.46 C ATOM 26 C ASN A 2 4.141 6.373 -5.066 1.00 1.20 C ATOM 27 O ASN A 2 3.616 7.481 -4.891 1.00 1.36 O ATOM 28 CB ASN A 2 6.337 5.718 -3.922 1.00 1.61 C ATOM 29 CG ASN A 2 7.493 4.794 -4.282 1.00 1.94 C ATOM 30 OD1 ASN A 2 7.299 3.741 -4.888 1.00 2.02 O ATOM 31 ND2 ASN A 2 8.711 5.182 -3.946 1.00 2.41 N ATOM 0 HA ASN A 2 5.938 5.615 -6.000 1.00 1.46 H new ATOM 0 HB2 ASN A 2 6.700 6.534 -3.297 1.00 1.61 H new ATOM 0 HB3 ASN A 2 5.599 5.171 -3.335 1.00 1.61 H new ATOM 0 HD21 ASN A 2 9.516 4.604 -4.189 1.00 2.41 H new ATOM 0 HD22 ASN A 2 8.846 6.059 -3.444 1.00 2.41 H new ATOM 38 N PRO A 3 3.403 5.253 -5.171 1.00 0.91 N ATOM 39 CA PRO A 3 1.946 5.274 -5.129 1.00 0.74 C ATOM 40 C PRO A 3 1.433 5.620 -3.727 1.00 0.55 C ATOM 41 O PRO A 3 2.190 5.649 -2.758 1.00 0.61 O ATOM 42 CB PRO A 3 1.501 3.887 -5.601 1.00 0.84 C ATOM 43 CG PRO A 3 2.670 2.992 -5.217 1.00 0.87 C ATOM 44 CD PRO A 3 3.888 3.900 -5.386 1.00 0.93 C ATOM 0 HA PRO A 3 1.529 6.048 -5.773 1.00 0.74 H new ATOM 0 HB2 PRO A 3 0.578 3.574 -5.113 1.00 0.84 H new ATOM 0 HB3 PRO A 3 1.316 3.868 -6.675 1.00 0.84 H new ATOM 0 HG2 PRO A 3 2.579 2.630 -4.193 1.00 0.87 H new ATOM 0 HG3 PRO A 3 2.732 2.115 -5.861 1.00 0.87 H new ATOM 0 HD2 PRO A 3 4.669 3.645 -4.669 1.00 0.93 H new ATOM 0 HD3 PRO A 3 4.321 3.793 -6.380 1.00 0.93 H new ATOM 52 N ASN A 4 0.132 5.876 -3.624 1.00 0.58 N ATOM 53 CA ASN A 4 -0.532 6.443 -2.458 1.00 0.77 C ATOM 54 C ASN A 4 -1.442 5.365 -1.889 1.00 0.77 C ATOM 55 O ASN A 4 -2.301 4.855 -2.612 1.00 0.94 O ATOM 56 CB ASN A 4 -1.379 7.661 -2.872 1.00 1.12 C ATOM 57 CG ASN A 4 -0.562 8.816 -3.432 1.00 1.50 C ATOM 58 OD1 ASN A 4 -0.221 9.755 -2.720 1.00 1.83 O ATOM 59 ND2 ASN A 4 -0.245 8.777 -4.713 1.00 1.99 N ATOM 0 H ASN A 4 -0.517 5.684 -4.388 1.00 0.58 H new ATOM 0 HA ASN A 4 0.202 6.769 -1.721 1.00 0.77 H new ATOM 0 HB2 ASN A 4 -2.108 7.348 -3.620 1.00 1.12 H new ATOM 0 HB3 ASN A 4 -1.941 8.012 -2.007 1.00 1.12 H new ATOM 0 HD21 ASN A 4 0.294 9.537 -5.128 1.00 1.99 H new ATOM 0 HD22 ASN A 4 -0.539 7.987 -5.287 1.00 1.99 H new ATOM 66 N CYS A 5 -1.253 4.997 -0.623 1.00 0.64 N ATOM 67 CA CYS A 5 -2.054 3.998 0.061 1.00 0.64 C ATOM 68 C CYS A 5 -3.477 4.545 0.191 1.00 0.72 C ATOM 69 O CYS A 5 -3.719 5.502 0.936 1.00 0.74 O ATOM 70 CB CYS A 5 -1.407 3.752 1.423 1.00 0.55 C ATOM 71 SG CYS A 5 -1.957 2.235 2.250 1.00 0.79 S ATOM 0 H CYS A 5 -0.521 5.397 -0.036 1.00 0.64 H new ATOM 0 HA CYS A 5 -2.102 3.052 -0.479 1.00 0.64 H new ATOM 0 HB2 CYS A 5 -0.325 3.710 1.296 1.00 0.55 H new ATOM 0 HB3 CYS A 5 -1.619 4.602 2.071 1.00 0.55 H new ATOM 0 HG CYS A 5 -1.731 2.331 3.527 1.00 0.79 H new ATOM 76 N ALA A 6 -4.433 3.941 -0.507 1.00 1.06 N ATOM 77 CA ALA A 6 -5.853 4.275 -0.456 1.00 1.27 C ATOM 78 C ALA A 6 -6.523 3.837 0.866 1.00 0.91 C ATOM 79 O ALA A 6 -7.728 3.570 0.881 1.00 0.83 O ATOM 80 CB ALA A 6 -6.527 3.643 -1.683 1.00 1.79 C ATOM 0 H ALA A 6 -4.232 3.175 -1.150 1.00 1.06 H new ATOM 0 HA ALA A 6 -5.971 5.358 -0.481 1.00 1.27 H new ATOM 0 HB1 ALA A 6 -7.592 3.875 -1.673 1.00 1.79 H new ATOM 0 HB2 ALA A 6 -6.077 4.043 -2.592 1.00 1.79 H new ATOM 0 HB3 ALA A 6 -6.391 2.562 -1.656 1.00 1.79 H new ATOM 86 N ARG A 7 -5.760 3.658 1.951 1.00 0.87 N ATOM 87 CA ARG A 7 -6.226 3.183 3.255 1.00 0.51 C ATOM 88 C ARG A 7 -5.722 4.125 4.340 1.00 0.53 C ATOM 89 O ARG A 7 -6.541 4.669 5.083 1.00 0.88 O ATOM 90 CB ARG A 7 -5.739 1.743 3.492 1.00 0.73 C ATOM 91 CG ARG A 7 -6.285 1.051 4.755 1.00 0.88 C ATOM 92 CD ARG A 7 -7.312 -0.055 4.455 1.00 2.44 C ATOM 93 NE ARG A 7 -8.659 0.473 4.171 1.00 3.24 N ATOM 94 CZ ARG A 7 -9.197 0.722 2.971 1.00 4.93 C ATOM 95 NH1 ARG A 7 -8.546 0.447 1.848 1.00 6.19 N ATOM 96 NH2 ARG A 7 -10.416 1.241 2.899 1.00 5.88 N ATOM 0 H ARG A 7 -4.758 3.849 1.941 1.00 0.87 H new ATOM 0 HA ARG A 7 -7.316 3.175 3.282 1.00 0.51 H new ATOM 0 HB2 ARG A 7 -6.009 1.141 2.625 1.00 0.73 H new ATOM 0 HB3 ARG A 7 -4.650 1.752 3.547 1.00 0.73 H new ATOM 0 HG2 ARG A 7 -5.453 0.621 5.312 1.00 0.88 H new ATOM 0 HG3 ARG A 7 -6.747 1.800 5.399 1.00 0.88 H new ATOM 0 HD2 ARG A 7 -6.969 -0.640 3.601 1.00 2.44 H new ATOM 0 HD3 ARG A 7 -7.366 -0.734 5.306 1.00 2.44 H new ATOM 0 HE ARG A 7 -9.247 0.671 4.980 1.00 3.24 H new ATOM 0 HH11 ARG A 7 -7.613 0.036 1.887 1.00 6.19 H new ATOM 0 HH12 ARG A 7 -8.978 0.646 0.946 1.00 6.19 H new ATOM 0 HH21 ARG A 7 -10.934 1.446 3.753 1.00 5.88 H new ATOM 0 HH22 ARG A 7 -10.835 1.435 1.989 1.00 5.88 H new ATOM 110 N CYS A 8 -4.404 4.307 4.472 1.00 0.45 N ATOM 111 CA CYS A 8 -3.851 5.172 5.505 1.00 0.65 C ATOM 112 C CYS A 8 -3.790 6.632 5.041 1.00 0.76 C ATOM 113 O CYS A 8 -3.858 7.527 5.885 1.00 1.17 O ATOM 114 CB CYS A 8 -2.480 4.639 5.930 1.00 0.68 C ATOM 115 SG CYS A 8 -1.310 4.797 4.567 1.00 0.51 S ATOM 0 H CYS A 8 -3.706 3.865 3.874 1.00 0.45 H new ATOM 0 HA CYS A 8 -4.509 5.160 6.374 1.00 0.65 H new ATOM 0 HB2 CYS A 8 -2.118 5.192 6.797 1.00 0.68 H new ATOM 0 HB3 CYS A 8 -2.563 3.594 6.230 1.00 0.68 H new ATOM 0 HG CYS A 8 -0.487 3.791 4.583 1.00 0.51 H new ATOM 120 N GLY A 9 -3.640 6.869 3.734 1.00 0.67 N ATOM 121 CA GLY A 9 -3.421 8.181 3.145 1.00 0.91 C ATOM 122 C GLY A 9 -1.963 8.443 2.750 1.00 0.63 C ATOM 123 O GLY A 9 -1.675 9.536 2.264 1.00 0.79 O ATOM 0 H GLY A 9 -3.670 6.123 3.039 1.00 0.67 H new ATOM 0 HA2 GLY A 9 -4.051 8.283 2.262 1.00 0.91 H new ATOM 0 HA3 GLY A 9 -3.739 8.946 3.854 1.00 0.91 H new ATOM 127 N LYS A 10 -1.025 7.510 2.969 1.00 0.39 N ATOM 128 CA LYS A 10 0.413 7.796 2.914 1.00 0.42 C ATOM 129 C LYS A 10 1.122 7.039 1.794 1.00 0.41 C ATOM 130 O LYS A 10 0.672 5.973 1.372 1.00 0.41 O ATOM 131 CB LYS A 10 1.046 7.530 4.286 1.00 0.55 C ATOM 132 CG LYS A 10 0.258 8.250 5.393 1.00 0.70 C ATOM 133 CD LYS A 10 1.132 8.476 6.624 1.00 1.07 C ATOM 134 CE LYS A 10 0.435 9.310 7.704 1.00 2.35 C ATOM 135 NZ LYS A 10 -0.782 8.664 8.226 1.00 3.78 N ATOM 0 H LYS A 10 -1.243 6.538 3.189 1.00 0.39 H new ATOM 0 HA LYS A 10 0.539 8.851 2.672 1.00 0.42 H new ATOM 0 HB2 LYS A 10 1.064 6.458 4.483 1.00 0.55 H new ATOM 0 HB3 LYS A 10 2.081 7.872 4.288 1.00 0.55 H new ATOM 0 HG2 LYS A 10 -0.108 9.207 5.021 1.00 0.70 H new ATOM 0 HG3 LYS A 10 -0.616 7.659 5.666 1.00 0.70 H new ATOM 0 HD2 LYS A 10 1.416 7.511 7.044 1.00 1.07 H new ATOM 0 HD3 LYS A 10 2.053 8.976 6.323 1.00 1.07 H new ATOM 0 HE2 LYS A 10 1.129 9.485 8.526 1.00 2.35 H new ATOM 0 HE3 LYS A 10 0.175 10.285 7.293 1.00 2.35 H new ATOM 0 HZ1 LYS A 10 -1.213 9.271 8.953 1.00 3.78 H new ATOM 0 HZ2 LYS A 10 -1.459 8.520 7.450 1.00 3.78 H new ATOM 0 HZ3 LYS A 10 -0.535 7.745 8.645 1.00 3.78 H new ATOM 149 N ILE A 11 2.210 7.613 1.284 1.00 0.43 N ATOM 150 CA ILE A 11 3.003 7.079 0.185 1.00 0.42 C ATOM 151 C ILE A 11 3.491 5.661 0.515 1.00 0.40 C ATOM 152 O ILE A 11 3.908 5.415 1.648 1.00 0.50 O ATOM 153 CB ILE A 11 4.118 8.093 -0.159 1.00 0.53 C ATOM 154 CG1 ILE A 11 4.565 7.910 -1.618 1.00 0.72 C ATOM 155 CG2 ILE A 11 5.308 8.044 0.817 1.00 0.73 C ATOM 156 CD1 ILE A 11 5.550 8.993 -2.076 1.00 1.26 C ATOM 0 H ILE A 11 2.575 8.496 1.640 1.00 0.43 H new ATOM 0 HA ILE A 11 2.405 6.959 -0.718 1.00 0.42 H new ATOM 0 HB ILE A 11 3.695 9.091 -0.044 1.00 0.53 H new ATOM 0 HG12 ILE A 11 5.030 6.931 -1.731 1.00 0.72 H new ATOM 0 HG13 ILE A 11 3.689 7.924 -2.266 1.00 0.72 H new ATOM 0 HG21 ILE A 11 6.054 8.780 0.518 1.00 0.73 H new ATOM 0 HG22 ILE A 11 4.961 8.268 1.826 1.00 0.73 H new ATOM 0 HG23 ILE A 11 5.753 7.049 0.799 1.00 0.73 H new ATOM 0 HD11 ILE A 11 5.831 8.814 -3.114 1.00 1.26 H new ATOM 0 HD12 ILE A 11 5.079 9.972 -1.992 1.00 1.26 H new ATOM 0 HD13 ILE A 11 6.441 8.964 -1.448 1.00 1.26 H new ATOM 168 N VAL A 12 3.519 4.744 -0.451 1.00 0.40 N ATOM 169 CA VAL A 12 3.852 3.338 -0.237 1.00 0.45 C ATOM 170 C VAL A 12 5.277 3.137 -0.735 1.00 0.54 C ATOM 171 O VAL A 12 5.533 3.094 -1.940 1.00 1.12 O ATOM 172 CB VAL A 12 2.848 2.400 -0.936 1.00 0.52 C ATOM 173 CG1 VAL A 12 3.174 0.929 -0.642 1.00 0.75 C ATOM 174 CG2 VAL A 12 1.409 2.652 -0.476 1.00 0.60 C ATOM 0 H VAL A 12 3.306 4.963 -1.424 1.00 0.40 H new ATOM 0 HA VAL A 12 3.788 3.084 0.821 1.00 0.45 H new ATOM 0 HB VAL A 12 2.934 2.609 -2.002 1.00 0.52 H new ATOM 0 HG11 VAL A 12 2.451 0.288 -1.147 1.00 0.75 H new ATOM 0 HG12 VAL A 12 4.177 0.699 -1.003 1.00 0.75 H new ATOM 0 HG13 VAL A 12 3.126 0.754 0.433 1.00 0.75 H new ATOM 0 HG21 VAL A 12 0.736 1.969 -0.995 1.00 0.60 H new ATOM 0 HG22 VAL A 12 1.336 2.487 0.599 1.00 0.60 H new ATOM 0 HG23 VAL A 12 1.129 3.680 -0.705 1.00 0.60 H new ATOM 184 N TYR A 13 6.207 3.055 0.214 1.00 0.90 N ATOM 185 CA TYR A 13 7.615 2.821 -0.059 1.00 1.03 C ATOM 186 C TYR A 13 7.723 1.423 -0.670 1.00 0.96 C ATOM 187 O TYR A 13 7.003 0.520 -0.232 1.00 0.96 O ATOM 188 CB TYR A 13 8.417 2.965 1.238 1.00 1.21 C ATOM 189 CG TYR A 13 8.278 4.348 1.856 1.00 1.49 C ATOM 190 CD1 TYR A 13 7.184 4.650 2.690 1.00 2.65 C ATOM 191 CD2 TYR A 13 9.217 5.352 1.556 1.00 1.69 C ATOM 192 CE1 TYR A 13 7.003 5.950 3.188 1.00 2.99 C ATOM 193 CE2 TYR A 13 9.050 6.654 2.055 1.00 1.84 C ATOM 194 CZ TYR A 13 7.937 6.960 2.870 1.00 2.17 C ATOM 195 OH TYR A 13 7.774 8.224 3.344 1.00 2.54 O ATOM 0 H TYR A 13 5.996 3.151 1.207 1.00 0.90 H new ATOM 0 HA TYR A 13 8.028 3.547 -0.759 1.00 1.03 H new ATOM 0 HB2 TYR A 13 8.082 2.215 1.954 1.00 1.21 H new ATOM 0 HB3 TYR A 13 9.469 2.765 1.035 1.00 1.21 H new ATOM 0 HD1 TYR A 13 6.478 3.875 2.949 1.00 2.65 H new ATOM 0 HD2 TYR A 13 10.072 5.120 0.938 1.00 1.69 H new ATOM 0 HE1 TYR A 13 6.152 6.177 3.813 1.00 2.99 H new ATOM 0 HE2 TYR A 13 9.772 7.421 1.816 1.00 1.84 H new ATOM 0 HH TYR A 13 8.510 8.789 3.028 1.00 2.54 H new ATOM 205 N PRO A 14 8.555 1.219 -1.702 1.00 0.95 N ATOM 206 CA PRO A 14 8.378 0.079 -2.579 1.00 1.08 C ATOM 207 C PRO A 14 8.721 -1.260 -1.918 1.00 0.99 C ATOM 208 O PRO A 14 8.164 -2.277 -2.325 1.00 1.87 O ATOM 209 CB PRO A 14 9.184 0.384 -3.837 1.00 1.37 C ATOM 210 CG PRO A 14 10.237 1.376 -3.370 1.00 1.14 C ATOM 211 CD PRO A 14 9.542 2.135 -2.241 1.00 1.07 C ATOM 0 HA PRO A 14 7.327 -0.057 -2.833 1.00 1.08 H new ATOM 0 HB2 PRO A 14 9.639 -0.517 -4.247 1.00 1.37 H new ATOM 0 HB3 PRO A 14 8.556 0.808 -4.620 1.00 1.37 H new ATOM 0 HG2 PRO A 14 11.136 0.870 -3.018 1.00 1.14 H new ATOM 0 HG3 PRO A 14 10.542 2.045 -4.175 1.00 1.14 H new ATOM 0 HD2 PRO A 14 10.256 2.437 -1.475 1.00 1.07 H new ATOM 0 HD3 PRO A 14 9.070 3.044 -2.613 1.00 1.07 H new ATOM 219 N THR A 15 9.542 -1.265 -0.866 1.00 0.75 N ATOM 220 CA THR A 15 9.794 -2.409 0.005 1.00 0.84 C ATOM 221 C THR A 15 8.523 -2.924 0.690 1.00 0.84 C ATOM 222 O THR A 15 8.472 -4.094 1.078 1.00 1.22 O ATOM 223 CB THR A 15 10.824 -2.005 1.083 1.00 0.97 C ATOM 224 OG1 THR A 15 10.745 -0.612 1.354 1.00 1.75 O ATOM 225 CG2 THR A 15 12.247 -2.341 0.645 1.00 2.30 C ATOM 0 H THR A 15 10.070 -0.437 -0.588 1.00 0.75 H new ATOM 0 HA THR A 15 10.176 -3.217 -0.619 1.00 0.84 H new ATOM 0 HB THR A 15 10.586 -2.570 1.984 1.00 0.97 H new ATOM 0 HG1 THR A 15 11.403 -0.374 2.040 1.00 1.75 H new ATOM 0 HG21 THR A 15 12.948 -2.044 1.426 1.00 2.30 H new ATOM 0 HG22 THR A 15 12.330 -3.414 0.471 1.00 2.30 H new ATOM 0 HG23 THR A 15 12.481 -1.805 -0.275 1.00 2.30 H new ATOM 233 N GLU A 16 7.498 -2.085 0.859 1.00 0.62 N ATOM 234 CA GLU A 16 6.337 -2.385 1.686 1.00 0.66 C ATOM 235 C GLU A 16 5.065 -2.585 0.863 1.00 0.73 C ATOM 236 O GLU A 16 3.996 -2.733 1.450 1.00 1.20 O ATOM 237 CB GLU A 16 6.172 -1.301 2.770 1.00 0.69 C ATOM 238 CG GLU A 16 5.606 -1.873 4.075 1.00 1.71 C ATOM 239 CD GLU A 16 6.652 -2.700 4.833 1.00 3.07 C ATOM 240 OE1 GLU A 16 6.924 -3.852 4.436 1.00 4.60 O ATOM 241 OE2 GLU A 16 7.194 -2.236 5.862 1.00 3.45 O ATOM 0 H GLU A 16 7.455 -1.167 0.417 1.00 0.62 H new ATOM 0 HA GLU A 16 6.512 -3.340 2.181 1.00 0.66 H new ATOM 0 HB2 GLU A 16 7.138 -0.836 2.967 1.00 0.69 H new ATOM 0 HB3 GLU A 16 5.510 -0.517 2.401 1.00 0.69 H new ATOM 0 HG2 GLU A 16 5.258 -1.057 4.709 1.00 1.71 H new ATOM 0 HG3 GLU A 16 4.740 -2.497 3.854 1.00 1.71 H new ATOM 248 N LYS A 17 5.168 -2.596 -0.473 1.00 0.64 N ATOM 249 CA LYS A 17 4.043 -2.781 -1.388 1.00 0.68 C ATOM 250 C LYS A 17 3.460 -4.176 -1.190 1.00 0.73 C ATOM 251 O LYS A 17 3.925 -5.129 -1.821 1.00 1.26 O ATOM 252 CB LYS A 17 4.484 -2.615 -2.854 1.00 0.90 C ATOM 253 CG LYS A 17 5.139 -1.273 -3.196 1.00 1.71 C ATOM 254 CD LYS A 17 4.299 -0.328 -4.064 1.00 2.96 C ATOM 255 CE LYS A 17 5.202 0.566 -4.925 1.00 3.91 C ATOM 256 NZ LYS A 17 5.873 -0.187 -6.008 1.00 3.88 N ATOM 0 H LYS A 17 6.059 -2.473 -0.955 1.00 0.64 H new ATOM 0 HA LYS A 17 3.292 -2.022 -1.169 1.00 0.68 H new ATOM 0 HB2 LYS A 17 5.184 -3.414 -3.098 1.00 0.90 H new ATOM 0 HB3 LYS A 17 3.613 -2.748 -3.495 1.00 0.90 H new ATOM 0 HG2 LYS A 17 5.384 -0.761 -2.265 1.00 1.71 H new ATOM 0 HG3 LYS A 17 6.080 -1.469 -3.710 1.00 1.71 H new ATOM 0 HD2 LYS A 17 3.636 -0.909 -4.705 1.00 2.96 H new ATOM 0 HD3 LYS A 17 3.666 0.291 -3.428 1.00 2.96 H new ATOM 0 HE2 LYS A 17 4.606 1.369 -5.359 1.00 3.91 H new ATOM 0 HE3 LYS A 17 5.955 1.035 -4.292 1.00 3.91 H new ATOM 0 HZ1 LYS A 17 6.171 0.472 -6.755 1.00 3.88 H new ATOM 0 HZ2 LYS A 17 6.707 -0.677 -5.625 1.00 3.88 H new ATOM 0 HZ3 LYS A 17 5.213 -0.886 -6.405 1.00 3.88 H new ATOM 270 N VAL A 18 2.471 -4.335 -0.319 1.00 0.59 N ATOM 271 CA VAL A 18 1.754 -5.586 -0.209 1.00 0.77 C ATOM 272 C VAL A 18 1.043 -5.845 -1.537 1.00 0.99 C ATOM 273 O VAL A 18 0.731 -4.896 -2.270 1.00 1.15 O ATOM 274 CB VAL A 18 0.781 -5.601 0.983 1.00 0.91 C ATOM 275 CG1 VAL A 18 1.430 -5.045 2.251 1.00 2.21 C ATOM 276 CG2 VAL A 18 -0.499 -4.828 0.686 1.00 1.96 C ATOM 0 H VAL A 18 2.151 -3.607 0.320 1.00 0.59 H new ATOM 0 HA VAL A 18 2.461 -6.391 -0.009 1.00 0.77 H new ATOM 0 HB VAL A 18 0.523 -6.647 1.150 1.00 0.91 H new ATOM 0 HG11 VAL A 18 0.711 -5.072 3.070 1.00 2.21 H new ATOM 0 HG12 VAL A 18 2.299 -5.650 2.510 1.00 2.21 H new ATOM 0 HG13 VAL A 18 1.744 -4.016 2.078 1.00 2.21 H new ATOM 0 HG21 VAL A 18 -1.156 -4.865 1.555 1.00 1.96 H new ATOM 0 HG22 VAL A 18 -0.253 -3.790 0.461 1.00 1.96 H new ATOM 0 HG23 VAL A 18 -1.004 -5.275 -0.170 1.00 1.96 H new ATOM 286 N ASN A 19 0.709 -7.106 -1.804 1.00 1.23 N ATOM 287 CA ASN A 19 -0.080 -7.441 -2.977 1.00 1.42 C ATOM 288 C ASN A 19 -1.548 -7.497 -2.585 1.00 1.13 C ATOM 289 O ASN A 19 -1.872 -7.867 -1.458 1.00 2.12 O ATOM 290 CB ASN A 19 0.396 -8.763 -3.593 1.00 2.41 C ATOM 291 CG ASN A 19 0.327 -8.695 -5.110 1.00 2.55 C ATOM 292 OD1 ASN A 19 -0.742 -8.559 -5.689 1.00 3.51 O ATOM 293 ND2 ASN A 19 1.461 -8.776 -5.788 1.00 3.07 N ATOM 0 H ASN A 19 0.972 -7.904 -1.226 1.00 1.23 H new ATOM 0 HA ASN A 19 0.049 -6.673 -3.740 1.00 1.42 H new ATOM 0 HB2 ASN A 19 1.418 -8.971 -3.278 1.00 2.41 H new ATOM 0 HB3 ASN A 19 -0.223 -9.584 -3.231 1.00 2.41 H new ATOM 0 HD21 ASN A 19 1.451 -8.725 -6.807 1.00 3.07 H new ATOM 0 HD22 ASN A 19 2.345 -8.889 -5.292 1.00 3.07 H new ATOM 300 N CYS A 20 -2.438 -7.108 -3.493 1.00 0.72 N ATOM 301 CA CYS A 20 -3.877 -7.073 -3.294 1.00 1.17 C ATOM 302 C CYS A 20 -4.573 -7.462 -4.603 1.00 1.07 C ATOM 303 O CYS A 20 -3.941 -8.043 -5.482 1.00 2.05 O ATOM 304 CB CYS A 20 -4.212 -5.667 -2.800 1.00 2.22 C ATOM 305 SG CYS A 20 -5.895 -5.514 -2.135 1.00 3.49 S ATOM 0 H CYS A 20 -2.162 -6.797 -4.424 1.00 0.72 H new ATOM 0 HA CYS A 20 -4.230 -7.788 -2.551 1.00 1.17 H new ATOM 0 HB2 CYS A 20 -3.498 -5.382 -2.028 1.00 2.22 H new ATOM 0 HB3 CYS A 20 -4.090 -4.963 -3.623 1.00 2.22 H new ATOM 0 HG CYS A 20 -5.971 -4.455 -1.385 1.00 3.49 H new ATOM 311 N LEU A 21 -5.869 -7.167 -4.733 1.00 1.14 N ATOM 312 CA LEU A 21 -6.665 -7.428 -5.926 1.00 1.10 C ATOM 313 C LEU A 21 -5.961 -6.815 -7.130 1.00 1.11 C ATOM 314 O LEU A 21 -5.498 -7.539 -8.007 1.00 1.68 O ATOM 315 CB LEU A 21 -8.085 -6.845 -5.822 1.00 1.46 C ATOM 316 CG LEU A 21 -9.023 -7.486 -4.787 1.00 1.50 C ATOM 317 CD1 LEU A 21 -8.771 -6.986 -3.360 1.00 1.92 C ATOM 318 CD2 LEU A 21 -10.444 -7.083 -5.157 1.00 2.00 C ATOM 0 H LEU A 21 -6.406 -6.727 -3.986 1.00 1.14 H new ATOM 0 HA LEU A 21 -6.761 -8.508 -6.034 1.00 1.10 H new ATOM 0 HB2 LEU A 21 -8.000 -5.783 -5.592 1.00 1.46 H new ATOM 0 HB3 LEU A 21 -8.557 -6.922 -6.802 1.00 1.46 H new ATOM 0 HG LEU A 21 -8.854 -8.563 -4.802 1.00 1.50 H new ATOM 0 HD11 LEU A 21 -9.464 -7.475 -2.675 1.00 1.92 H new ATOM 0 HD12 LEU A 21 -7.747 -7.220 -3.068 1.00 1.92 H new ATOM 0 HD13 LEU A 21 -8.922 -5.907 -3.320 1.00 1.92 H new ATOM 0 HD21 LEU A 21 -11.143 -7.519 -4.444 1.00 2.00 H new ATOM 0 HD22 LEU A 21 -10.532 -5.997 -5.133 1.00 2.00 H new ATOM 0 HD23 LEU A 21 -10.675 -7.444 -6.159 1.00 2.00 H new ATOM 330 N ASP A 22 -5.902 -5.484 -7.188 1.00 0.89 N ATOM 331 CA ASP A 22 -5.090 -4.740 -8.144 1.00 1.03 C ATOM 332 C ASP A 22 -4.806 -3.352 -7.567 1.00 0.96 C ATOM 333 O ASP A 22 -5.208 -2.333 -8.136 1.00 1.54 O ATOM 334 CB ASP A 22 -5.810 -4.667 -9.491 1.00 1.54 C ATOM 335 CG ASP A 22 -4.948 -4.101 -10.620 1.00 3.00 C ATOM 336 OD1 ASP A 22 -3.730 -3.868 -10.452 1.00 3.98 O ATOM 337 OD2 ASP A 22 -5.504 -3.929 -11.732 1.00 4.15 O ATOM 0 H ASP A 22 -6.430 -4.882 -6.556 1.00 0.89 H new ATOM 0 HA ASP A 22 -4.138 -5.243 -8.316 1.00 1.03 H new ATOM 0 HB2 ASP A 22 -6.145 -5.666 -9.768 1.00 1.54 H new ATOM 0 HB3 ASP A 22 -6.702 -4.050 -9.383 1.00 1.54 H new ATOM 342 N LYS A 23 -4.221 -3.317 -6.367 1.00 0.73 N ATOM 343 CA LYS A 23 -3.912 -2.119 -5.582 1.00 0.79 C ATOM 344 C LYS A 23 -2.574 -2.352 -4.871 1.00 0.67 C ATOM 345 O LYS A 23 -2.186 -3.516 -4.719 1.00 0.78 O ATOM 346 CB LYS A 23 -5.029 -1.871 -4.551 1.00 1.38 C ATOM 347 CG LYS A 23 -6.447 -1.650 -5.109 1.00 1.22 C ATOM 348 CD LYS A 23 -6.596 -0.339 -5.890 1.00 1.76 C ATOM 349 CE LYS A 23 -8.060 -0.037 -6.237 1.00 2.02 C ATOM 350 NZ LYS A 23 -8.696 -1.080 -7.074 1.00 2.69 N ATOM 0 H LYS A 23 -3.934 -4.172 -5.890 1.00 0.73 H new ATOM 0 HA LYS A 23 -3.843 -1.244 -6.228 1.00 0.79 H new ATOM 0 HB2 LYS A 23 -5.060 -2.722 -3.871 1.00 1.38 H new ATOM 0 HB3 LYS A 23 -4.757 -0.998 -3.957 1.00 1.38 H new ATOM 0 HG2 LYS A 23 -6.707 -2.484 -5.761 1.00 1.22 H new ATOM 0 HG3 LYS A 23 -7.159 -1.656 -4.284 1.00 1.22 H new ATOM 0 HD2 LYS A 23 -6.187 0.482 -5.301 1.00 1.76 H new ATOM 0 HD3 LYS A 23 -6.011 -0.396 -6.808 1.00 1.76 H new ATOM 0 HE2 LYS A 23 -8.629 0.073 -5.314 1.00 2.02 H new ATOM 0 HE3 LYS A 23 -8.112 0.918 -6.759 1.00 2.02 H new ATOM 0 HZ1 LYS A 23 -9.682 -0.814 -7.271 1.00 2.69 H new ATOM 0 HZ2 LYS A 23 -8.176 -1.171 -7.970 1.00 2.69 H new ATOM 0 HZ3 LYS A 23 -8.677 -1.989 -6.569 1.00 2.69 H new ATOM 364 N PHE A 24 -1.911 -1.300 -4.383 1.00 0.74 N ATOM 365 CA PHE A 24 -0.678 -1.380 -3.591 1.00 0.83 C ATOM 366 C PHE A 24 -0.918 -0.695 -2.245 1.00 0.84 C ATOM 367 O PHE A 24 -1.536 0.371 -2.220 1.00 1.02 O ATOM 368 CB PHE A 24 0.486 -0.696 -4.331 1.00 1.12 C ATOM 369 CG PHE A 24 0.751 -1.180 -5.749 1.00 1.68 C ATOM 370 CD1 PHE A 24 0.804 -2.557 -6.031 1.00 2.72 C ATOM 371 CD2 PHE A 24 0.937 -0.255 -6.797 1.00 2.70 C ATOM 372 CE1 PHE A 24 0.979 -3.005 -7.352 1.00 3.36 C ATOM 373 CE2 PHE A 24 1.154 -0.708 -8.111 1.00 3.39 C ATOM 374 CZ PHE A 24 1.153 -2.083 -8.394 1.00 3.30 C ATOM 0 H PHE A 24 -2.225 -0.341 -4.532 1.00 0.74 H new ATOM 0 HA PHE A 24 -0.412 -2.426 -3.436 1.00 0.83 H new ATOM 0 HB2 PHE A 24 0.289 0.376 -4.365 1.00 1.12 H new ATOM 0 HB3 PHE A 24 1.395 -0.835 -3.745 1.00 1.12 H new ATOM 0 HD1 PHE A 24 0.710 -3.274 -5.229 1.00 2.72 H new ATOM 0 HD2 PHE A 24 0.913 0.805 -6.590 1.00 2.70 H new ATOM 0 HE1 PHE A 24 0.979 -4.064 -7.565 1.00 3.36 H new ATOM 0 HE2 PHE A 24 1.322 0.005 -8.905 1.00 3.39 H new ATOM 0 HZ PHE A 24 1.286 -2.429 -9.409 1.00 3.30 H new ATOM 384 N TRP A 25 -0.478 -1.299 -1.137 1.00 0.69 N ATOM 385 CA TRP A 25 -0.706 -0.773 0.214 1.00 0.69 C ATOM 386 C TRP A 25 0.600 -0.908 1.004 1.00 0.65 C ATOM 387 O TRP A 25 1.517 -1.574 0.524 1.00 0.78 O ATOM 388 CB TRP A 25 -1.791 -1.605 0.905 1.00 0.59 C ATOM 389 CG TRP A 25 -2.968 -1.951 0.058 1.00 0.60 C ATOM 390 CD1 TRP A 25 -3.029 -2.997 -0.801 1.00 0.53 C ATOM 391 CD2 TRP A 25 -4.221 -1.231 -0.090 1.00 0.86 C ATOM 392 NE1 TRP A 25 -4.259 -2.995 -1.408 1.00 0.59 N ATOM 393 CE2 TRP A 25 -5.037 -1.935 -1.017 1.00 0.74 C ATOM 394 CE3 TRP A 25 -4.734 -0.036 0.439 1.00 1.30 C ATOM 395 CZ2 TRP A 25 -6.320 -1.505 -1.373 1.00 0.95 C ATOM 396 CZ3 TRP A 25 -6.005 0.427 0.056 1.00 1.56 C ATOM 397 CH2 TRP A 25 -6.803 -0.307 -0.836 1.00 1.35 C ATOM 0 H TRP A 25 0.050 -2.172 -1.151 1.00 0.69 H new ATOM 0 HA TRP A 25 -1.021 0.269 0.165 1.00 0.69 H new ATOM 0 HB2 TRP A 25 -1.341 -2.529 1.267 1.00 0.59 H new ATOM 0 HB3 TRP A 25 -2.143 -1.058 1.780 1.00 0.59 H new ATOM 0 HD1 TRP A 25 -2.240 -3.713 -0.978 1.00 0.53 H new ATOM 0 HE1 TRP A 25 -4.562 -3.704 -2.076 1.00 0.59 H new ATOM 0 HE3 TRP A 25 -4.148 0.532 1.146 1.00 1.30 H new ATOM 0 HZ2 TRP A 25 -6.927 -2.088 -2.050 1.00 0.95 H new ATOM 0 HZ3 TRP A 25 -6.373 1.361 0.454 1.00 1.56 H new ATOM 0 HH2 TRP A 25 -7.785 0.052 -1.106 1.00 1.35 H new ATOM 408 N HIS A 26 0.663 -0.392 2.237 1.00 0.74 N ATOM 409 CA HIS A 26 1.684 -0.821 3.209 1.00 0.64 C ATOM 410 C HIS A 26 1.256 -2.121 3.889 1.00 0.59 C ATOM 411 O HIS A 26 0.084 -2.494 3.812 1.00 0.64 O ATOM 412 CB HIS A 26 1.886 0.202 4.336 1.00 0.62 C ATOM 413 CG HIS A 26 2.181 1.599 3.893 1.00 0.56 C ATOM 414 ND1 HIS A 26 1.246 2.623 3.781 1.00 0.47 N ATOM 415 CD2 HIS A 26 3.422 2.080 3.586 1.00 0.70 C ATOM 416 CE1 HIS A 26 1.933 3.701 3.404 1.00 0.46 C ATOM 417 NE2 HIS A 26 3.240 3.412 3.296 1.00 0.66 N ATOM 0 H HIS A 26 0.023 0.321 2.588 1.00 0.74 H new ATOM 0 HA HIS A 26 2.606 -0.938 2.640 1.00 0.64 H new ATOM 0 HB2 HIS A 26 0.988 0.218 4.954 1.00 0.62 H new ATOM 0 HB3 HIS A 26 2.704 -0.140 4.971 1.00 0.62 H new ATOM 0 HD2 HIS A 26 4.351 1.530 3.574 1.00 0.70 H new ATOM 0 HE1 HIS A 26 1.499 4.671 3.212 1.00 0.46 H new ATOM 0 HE2 HIS A 26 3.976 4.071 3.041 1.00 0.66 H new ATOM 425 N LYS A 27 2.168 -2.720 4.671 1.00 0.54 N ATOM 426 CA LYS A 27 1.961 -3.868 5.552 1.00 0.54 C ATOM 427 C LYS A 27 0.572 -3.896 6.190 1.00 0.62 C ATOM 428 O LYS A 27 -0.240 -4.756 5.848 1.00 0.84 O ATOM 429 CB LYS A 27 3.053 -3.831 6.633 1.00 0.69 C ATOM 430 CG LYS A 27 4.343 -4.526 6.209 1.00 1.67 C ATOM 431 CD LYS A 27 4.369 -6.027 6.530 1.00 1.71 C ATOM 432 CE LYS A 27 5.740 -6.644 6.230 1.00 2.97 C ATOM 433 NZ LYS A 27 6.159 -6.434 4.832 1.00 4.22 N ATOM 0 H LYS A 27 3.132 -2.389 4.703 1.00 0.54 H new ATOM 0 HA LYS A 27 2.026 -4.778 4.956 1.00 0.54 H new ATOM 0 HB2 LYS A 27 3.273 -2.793 6.883 1.00 0.69 H new ATOM 0 HB3 LYS A 27 2.674 -4.304 7.539 1.00 0.69 H new ATOM 0 HG2 LYS A 27 4.483 -4.390 5.137 1.00 1.67 H new ATOM 0 HG3 LYS A 27 5.185 -4.043 6.704 1.00 1.67 H new ATOM 0 HD2 LYS A 27 4.123 -6.179 7.581 1.00 1.71 H new ATOM 0 HD3 LYS A 27 3.604 -6.538 5.946 1.00 1.71 H new ATOM 0 HE2 LYS A 27 6.484 -6.211 6.898 1.00 2.97 H new ATOM 0 HE3 LYS A 27 5.708 -7.713 6.440 1.00 2.97 H new ATOM 0 HZ1 LYS A 27 6.762 -7.225 4.528 1.00 4.22 H new ATOM 0 HZ2 LYS A 27 5.319 -6.385 4.221 1.00 4.22 H new ATOM 0 HZ3 LYS A 27 6.692 -5.544 4.759 1.00 4.22 H new ATOM 447 N ALA A 28 0.330 -2.970 7.120 1.00 0.63 N ATOM 448 CA ALA A 28 -0.869 -2.922 7.943 1.00 0.78 C ATOM 449 C ALA A 28 -2.089 -2.384 7.196 1.00 0.76 C ATOM 450 O ALA A 28 -3.195 -2.420 7.743 1.00 0.96 O ATOM 451 CB ALA A 28 -0.590 -2.015 9.140 1.00 1.04 C ATOM 0 H ALA A 28 0.984 -2.214 7.323 1.00 0.63 H new ATOM 0 HA ALA A 28 -1.102 -3.943 8.246 1.00 0.78 H new ATOM 0 HB1 ALA A 28 -1.476 -1.964 9.772 1.00 1.04 H new ATOM 0 HB2 ALA A 28 0.243 -2.418 9.716 1.00 1.04 H new ATOM 0 HB3 ALA A 28 -0.337 -1.015 8.788 1.00 1.04 H new ATOM 457 N CYS A 29 -1.907 -1.851 5.991 1.00 0.63 N ATOM 458 CA CYS A 29 -2.939 -1.166 5.240 1.00 0.70 C ATOM 459 C CYS A 29 -3.664 -2.096 4.259 1.00 0.76 C ATOM 460 O CYS A 29 -4.658 -1.681 3.668 1.00 0.99 O ATOM 461 CB CYS A 29 -2.279 0.000 4.517 1.00 0.70 C ATOM 462 SG CYS A 29 -1.471 1.127 5.702 1.00 0.78 S ATOM 0 H CYS A 29 -1.012 -1.888 5.503 1.00 0.63 H new ATOM 0 HA CYS A 29 -3.710 -0.807 5.922 1.00 0.70 H new ATOM 0 HB2 CYS A 29 -1.543 -0.377 3.807 1.00 0.70 H new ATOM 0 HB3 CYS A 29 -3.026 0.546 3.941 1.00 0.70 H new ATOM 0 HG CYS A 29 -0.512 1.770 5.104 1.00 0.78 H new ATOM 467 N PHE A 30 -3.241 -3.361 4.160 1.00 0.61 N ATOM 468 CA PHE A 30 -3.954 -4.408 3.441 1.00 0.59 C ATOM 469 C PHE A 30 -5.399 -4.481 3.936 1.00 0.88 C ATOM 470 O PHE A 30 -6.346 -4.262 3.172 1.00 2.51 O ATOM 471 CB PHE A 30 -3.246 -5.753 3.645 1.00 0.85 C ATOM 472 CG PHE A 30 -3.898 -6.899 2.894 1.00 0.92 C ATOM 473 CD1 PHE A 30 -3.544 -7.168 1.559 1.00 1.87 C ATOM 474 CD2 PHE A 30 -4.862 -7.707 3.528 1.00 2.30 C ATOM 475 CE1 PHE A 30 -4.147 -8.235 0.872 1.00 1.86 C ATOM 476 CE2 PHE A 30 -5.477 -8.762 2.832 1.00 2.42 C ATOM 477 CZ PHE A 30 -5.115 -9.031 1.502 1.00 1.21 C ATOM 478 OXT PHE A 30 -5.572 -4.770 5.139 1.00 1.43 O ATOM 0 H PHE A 30 -2.374 -3.686 4.589 1.00 0.61 H new ATOM 0 HA PHE A 30 -3.961 -4.177 2.376 1.00 0.59 H new ATOM 0 HB2 PHE A 30 -2.209 -5.661 3.323 1.00 0.85 H new ATOM 0 HB3 PHE A 30 -3.230 -5.989 4.709 1.00 0.85 H new ATOM 0 HD1 PHE A 30 -2.808 -6.554 1.062 1.00 1.87 H new ATOM 0 HD2 PHE A 30 -5.130 -7.515 4.556 1.00 2.30 H new ATOM 0 HE1 PHE A 30 -3.863 -8.444 -0.149 1.00 1.86 H new ATOM 0 HE2 PHE A 30 -6.228 -9.366 3.320 1.00 2.42 H new ATOM 0 HZ PHE A 30 -5.579 -9.846 0.967 1.00 1.21 H new