USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 209 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 4 HIS : no HD1:sc= 0 X(o=0,f=-0.083) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -163:sc= -0.702 (180deg=-0.925) USER MOD Single : A 13 ASN : amide:sc= -3.04 K(o=-3,f=-5.6!) USER MOD Single : A 14 GLN : amide:sc= -0.396 X(o=-0.4,f=0) USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 19:sc= 0.00346 USER MOD ----------------------------------------------------------------- ATOM 11 N ILE A 2 -0.023 0.325 -2.514 1.00 2.43 N ATOM 12 CA ILE A 2 -0.964 0.072 -3.597 1.00 40.25 C ATOM 13 C ILE A 2 -1.511 -1.349 -3.529 1.00 73.54 C ATOM 14 O ILE A 2 -0.753 -2.312 -3.417 1.00 34.42 O ATOM 15 CB ILE A 2 -0.310 0.293 -4.974 1.00 50.12 C ATOM 16 CG1 ILE A 2 0.108 1.756 -5.136 1.00 2.14 C ATOM 17 CG2 ILE A 2 -1.265 -0.116 -6.086 1.00 24.31 C ATOM 18 CD1 ILE A 2 -1.061 2.711 -5.239 1.00 64.33 C ATOM 0 HA ILE A 2 -1.783 0.780 -3.475 1.00 40.25 H new ATOM 0 HB ILE A 2 0.582 -0.330 -5.040 1.00 50.12 H new ATOM 0 HG12 ILE A 2 0.728 2.044 -4.287 1.00 2.14 H new ATOM 0 HG13 ILE A 2 0.725 1.852 -6.029 1.00 2.14 H new ATOM 0 HG21 ILE A 2 -0.788 0.046 -7.053 1.00 24.31 H new ATOM 0 HG22 ILE A 2 -1.518 -1.171 -5.979 1.00 24.31 H new ATOM 0 HG23 ILE A 2 -2.173 0.483 -6.024 1.00 24.31 H new ATOM 0 HD11 ILE A 2 -0.690 3.730 -5.352 1.00 64.33 H new ATOM 0 HD12 ILE A 2 -1.670 2.449 -6.104 1.00 64.33 H new ATOM 0 HD13 ILE A 2 -1.667 2.644 -4.335 1.00 64.33 H new ATOM 30 N ALA A 3 -2.833 -1.473 -3.600 1.00 64.02 N ATOM 31 CA ALA A 3 -3.482 -2.777 -3.551 1.00 24.24 C ATOM 32 C ALA A 3 -3.161 -3.598 -4.795 1.00 45.10 C ATOM 33 O ALA A 3 -2.761 -3.053 -5.824 1.00 43.24 O ATOM 34 CB ALA A 3 -4.987 -2.612 -3.398 1.00 65.45 C ATOM 0 H ALA A 3 -3.475 -0.686 -3.692 1.00 64.02 H new ATOM 0 HA ALA A 3 -3.097 -3.315 -2.685 1.00 24.24 H new ATOM 0 HB1 ALA A 3 -5.459 -3.594 -3.363 1.00 65.45 H new ATOM 0 HB2 ALA A 3 -5.202 -2.073 -2.475 1.00 65.45 H new ATOM 0 HB3 ALA A 3 -5.380 -2.051 -4.246 1.00 65.45 H new ATOM 40 N HIS A 4 -3.337 -4.912 -4.694 1.00 13.51 N ATOM 41 CA HIS A 4 -3.066 -5.808 -5.812 1.00 41.32 C ATOM 42 C HIS A 4 -3.849 -5.383 -7.051 1.00 61.20 C ATOM 43 O HIS A 4 -5.079 -5.325 -7.030 1.00 45.35 O ATOM 44 CB HIS A 4 -3.422 -7.247 -5.438 1.00 0.20 C ATOM 45 CG HIS A 4 -2.364 -7.935 -4.631 1.00 72.14 C ATOM 46 ND1 HIS A 4 -1.564 -7.277 -3.721 1.00 53.13 N ATOM 47 CD2 HIS A 4 -1.978 -9.232 -4.601 1.00 31.14 C ATOM 48 CE1 HIS A 4 -0.731 -8.139 -3.167 1.00 4.10 C ATOM 49 NE2 HIS A 4 -0.962 -9.333 -3.683 1.00 5.40 N ATOM 0 H HIS A 4 -3.666 -5.379 -3.849 1.00 13.51 H new ATOM 0 HA HIS A 4 -2.002 -5.753 -6.040 1.00 41.32 H new ATOM 0 HB2 HIS A 4 -4.355 -7.247 -4.874 1.00 0.20 H new ATOM 0 HB3 HIS A 4 -3.600 -7.817 -6.350 1.00 0.20 H new ATOM 0 HD2 HIS A 4 -2.392 -10.037 -5.190 1.00 31.14 H new ATOM 0 HE1 HIS A 4 0.013 -7.907 -2.419 1.00 4.10 H new ATOM 0 HE2 HIS A 4 -0.466 -10.190 -3.439 1.00 5.40 H new ATOM 57 N TYR A 5 -3.129 -5.087 -8.127 1.00 63.43 N ATOM 58 CA TYR A 5 -3.756 -4.665 -9.374 1.00 63.00 C ATOM 59 C TYR A 5 -4.650 -3.450 -9.150 1.00 12.44 C ATOM 60 O TYR A 5 -5.697 -3.310 -9.780 1.00 35.41 O ATOM 61 CB TYR A 5 -4.574 -5.811 -9.972 1.00 0.04 C ATOM 62 CG TYR A 5 -4.017 -7.181 -9.658 1.00 4.04 C ATOM 63 CD1 TYR A 5 -2.787 -7.585 -10.163 1.00 51.25 C ATOM 64 CD2 TYR A 5 -4.720 -8.072 -8.856 1.00 44.20 C ATOM 65 CE1 TYR A 5 -2.274 -8.836 -9.880 1.00 10.21 C ATOM 66 CE2 TYR A 5 -4.214 -9.324 -8.566 1.00 64.10 C ATOM 67 CZ TYR A 5 -2.991 -9.702 -9.080 1.00 43.54 C ATOM 68 OH TYR A 5 -2.484 -10.949 -8.795 1.00 0.40 O ATOM 0 H TYR A 5 -2.111 -5.131 -8.161 1.00 63.43 H new ATOM 0 HA TYR A 5 -2.966 -4.389 -10.073 1.00 63.00 H new ATOM 0 HB2 TYR A 5 -5.596 -5.750 -9.599 1.00 0.04 H new ATOM 0 HB3 TYR A 5 -4.621 -5.686 -11.054 1.00 0.04 H new ATOM 0 HD1 TYR A 5 -2.222 -6.909 -10.788 1.00 51.25 H new ATOM 0 HD2 TYR A 5 -5.678 -7.780 -8.453 1.00 44.20 H new ATOM 0 HE1 TYR A 5 -1.317 -9.135 -10.283 1.00 10.21 H new ATOM 0 HE2 TYR A 5 -4.773 -10.004 -7.940 1.00 64.10 H new ATOM 0 HH TYR A 5 -3.111 -11.433 -8.219 1.00 0.40 H new ATOM 78 N GLY A 6 -4.228 -2.571 -8.246 1.00 4.33 N ATOM 79 CA GLY A 6 -5.000 -1.378 -7.953 1.00 54.33 C ATOM 80 C GLY A 6 -4.458 -0.149 -8.656 1.00 1.24 C ATOM 81 O GLY A 6 -3.265 -0.068 -8.950 1.00 71.20 O ATOM 0 H GLY A 6 -3.365 -2.664 -7.711 1.00 4.33 H new ATOM 0 HA2 GLY A 6 -6.036 -1.537 -8.253 1.00 54.33 H new ATOM 0 HA3 GLY A 6 -5.002 -1.206 -6.877 1.00 54.33 H new ATOM 85 N LYS A 7 -5.335 0.811 -8.927 1.00 13.32 N ATOM 86 CA LYS A 7 -4.939 2.043 -9.600 1.00 31.34 C ATOM 87 C LYS A 7 -3.778 2.711 -8.871 1.00 44.22 C ATOM 88 O LYS A 7 -3.614 2.549 -7.662 1.00 12.15 O ATOM 89 CB LYS A 7 -6.125 3.007 -9.683 1.00 61.44 C ATOM 90 CG LYS A 7 -6.615 3.246 -11.101 1.00 33.31 C ATOM 91 CD LYS A 7 -6.496 4.709 -11.493 1.00 33.03 C ATOM 92 CE LYS A 7 -5.051 5.181 -11.454 1.00 21.34 C ATOM 93 NZ LYS A 7 -4.930 6.626 -11.792 1.00 64.34 N ATOM 0 H LYS A 7 -6.326 0.760 -8.691 1.00 13.32 H new ATOM 0 HA LYS A 7 -4.614 1.789 -10.609 1.00 31.34 H new ATOM 0 HB2 LYS A 7 -6.946 2.612 -9.085 1.00 61.44 H new ATOM 0 HB3 LYS A 7 -5.839 3.961 -9.240 1.00 61.44 H new ATOM 0 HG2 LYS A 7 -6.038 2.635 -11.794 1.00 33.31 H new ATOM 0 HG3 LYS A 7 -7.654 2.929 -11.186 1.00 33.31 H new ATOM 0 HD2 LYS A 7 -6.900 4.852 -12.495 1.00 33.03 H new ATOM 0 HD3 LYS A 7 -7.097 5.318 -10.817 1.00 33.03 H new ATOM 0 HE2 LYS A 7 -4.638 5.005 -10.461 1.00 21.34 H new ATOM 0 HE3 LYS A 7 -4.458 4.593 -12.155 1.00 21.34 H new ATOM 0 HZ1 LYS A 7 -3.943 6.844 -12.037 1.00 64.34 H new ATOM 0 HZ2 LYS A 7 -5.544 6.846 -12.602 1.00 64.34 H new ATOM 0 HZ3 LYS A 7 -5.218 7.199 -10.974 1.00 64.34 H new ATOM 107 N CYS A 8 -2.974 3.464 -9.615 1.00 2.24 N ATOM 108 CA CYS A 8 -1.828 4.159 -9.040 1.00 21.40 C ATOM 109 C CYS A 8 -1.986 5.671 -9.173 1.00 24.44 C ATOM 110 O CYS A 8 -2.824 6.153 -9.934 1.00 13.34 O ATOM 111 CB CYS A 8 -0.536 3.708 -9.724 1.00 70.44 C ATOM 112 SG CYS A 8 -0.387 1.902 -9.916 1.00 54.12 S ATOM 0 H CYS A 8 -3.095 3.608 -10.617 1.00 2.24 H new ATOM 0 HA CYS A 8 -1.777 3.909 -7.980 1.00 21.40 H new ATOM 0 HB2 CYS A 8 -0.477 4.173 -10.708 1.00 70.44 H new ATOM 0 HB3 CYS A 8 0.314 4.073 -9.147 1.00 70.44 H new ATOM 117 N ASP A 9 -1.174 6.412 -8.427 1.00 64.11 N ATOM 118 CA ASP A 9 -1.221 7.869 -8.462 1.00 12.13 C ATOM 119 C ASP A 9 -0.939 8.389 -9.868 1.00 33.30 C ATOM 120 O ASP A 9 -1.225 9.543 -10.183 1.00 41.10 O ATOM 121 CB ASP A 9 -0.211 8.457 -7.475 1.00 52.22 C ATOM 122 CG ASP A 9 -0.615 8.234 -6.031 1.00 51.11 C ATOM 123 OD1 ASP A 9 -0.249 7.181 -5.468 1.00 75.33 O ATOM 124 OD2 ASP A 9 -1.296 9.113 -5.463 1.00 51.33 O ATOM 0 H ASP A 9 -0.475 6.028 -7.791 1.00 64.11 H new ATOM 0 HA ASP A 9 -2.224 8.182 -8.173 1.00 12.13 H new ATOM 0 HB2 ASP A 9 0.767 8.008 -7.649 1.00 52.22 H new ATOM 0 HB3 ASP A 9 -0.108 9.526 -7.659 1.00 52.22 H new ATOM 129 N GLY A 10 -0.376 7.528 -10.710 1.00 25.41 N ATOM 130 CA GLY A 10 -0.063 7.919 -12.072 1.00 71.51 C ATOM 131 C GLY A 10 1.423 8.126 -12.290 1.00 33.35 C ATOM 132 O GLY A 10 2.144 7.187 -12.629 1.00 53.02 O ATOM 0 H GLY A 10 -0.131 6.567 -10.473 1.00 25.41 H new ATOM 0 HA2 GLY A 10 -0.424 7.153 -12.758 1.00 71.51 H new ATOM 0 HA3 GLY A 10 -0.594 8.840 -12.313 1.00 71.51 H new ATOM 136 N ILE A 11 1.881 9.358 -12.095 1.00 63.52 N ATOM 137 CA ILE A 11 3.291 9.684 -12.273 1.00 13.20 C ATOM 138 C ILE A 11 4.168 8.858 -11.339 1.00 5.43 C ATOM 139 O ILE A 11 5.371 8.717 -11.564 1.00 11.42 O ATOM 140 CB ILE A 11 3.558 11.180 -12.022 1.00 11.05 C ATOM 141 CG1 ILE A 11 3.177 11.554 -10.588 1.00 10.53 C ATOM 142 CG2 ILE A 11 2.787 12.031 -13.020 1.00 31.14 C ATOM 143 CD1 ILE A 11 4.294 12.229 -9.822 1.00 52.24 C ATOM 0 H ILE A 11 1.297 10.146 -11.814 1.00 63.52 H new ATOM 0 HA ILE A 11 3.542 9.447 -13.307 1.00 13.20 H new ATOM 0 HB ILE A 11 4.622 11.372 -12.157 1.00 11.05 H new ATOM 0 HG12 ILE A 11 2.312 12.216 -10.612 1.00 10.53 H new ATOM 0 HG13 ILE A 11 2.874 10.653 -10.054 1.00 10.53 H new ATOM 0 HG21 ILE A 11 2.986 13.086 -12.829 1.00 31.14 H new ATOM 0 HG22 ILE A 11 3.102 11.779 -14.033 1.00 31.14 H new ATOM 0 HG23 ILE A 11 1.719 11.839 -12.914 1.00 31.14 H new ATOM 0 HD11 ILE A 11 3.953 12.465 -8.814 1.00 52.24 H new ATOM 0 HD12 ILE A 11 5.153 11.560 -9.767 1.00 52.24 H new ATOM 0 HD13 ILE A 11 4.582 13.148 -10.333 1.00 52.24 H new ATOM 155 N ILE A 12 3.559 8.314 -10.291 1.00 62.52 N ATOM 156 CA ILE A 12 4.285 7.499 -9.325 1.00 31.05 C ATOM 157 C ILE A 12 4.053 6.013 -9.574 1.00 63.43 C ATOM 158 O ILE A 12 3.003 5.472 -9.232 1.00 73.22 O ATOM 159 CB ILE A 12 3.870 7.836 -7.880 1.00 50.12 C ATOM 160 CG1 ILE A 12 4.077 9.326 -7.602 1.00 11.34 C ATOM 161 CG2 ILE A 12 4.660 6.992 -6.891 1.00 42.04 C ATOM 162 CD1 ILE A 12 2.787 10.085 -7.384 1.00 54.33 C ATOM 0 H ILE A 12 2.565 8.423 -10.089 1.00 62.52 H new ATOM 0 HA ILE A 12 5.343 7.726 -9.454 1.00 31.05 H new ATOM 0 HB ILE A 12 2.811 7.606 -7.758 1.00 50.12 H new ATOM 0 HG12 ILE A 12 4.709 9.439 -6.721 1.00 11.34 H new ATOM 0 HG13 ILE A 12 4.615 9.772 -8.439 1.00 11.34 H new ATOM 0 HG21 ILE A 12 4.355 7.242 -5.875 1.00 42.04 H new ATOM 0 HG22 ILE A 12 4.467 5.936 -7.078 1.00 42.04 H new ATOM 0 HG23 ILE A 12 5.725 7.193 -7.010 1.00 42.04 H new ATOM 0 HD11 ILE A 12 3.010 11.135 -7.192 1.00 54.33 H new ATOM 0 HD12 ILE A 12 2.162 10.003 -8.273 1.00 54.33 H new ATOM 0 HD13 ILE A 12 2.258 9.665 -6.529 1.00 54.33 H new ATOM 174 N ASN A 13 5.043 5.357 -10.172 1.00 4.33 N ATOM 175 CA ASN A 13 4.948 3.932 -10.466 1.00 43.13 C ATOM 176 C ASN A 13 5.484 3.100 -9.305 1.00 60.33 C ATOM 177 O ASN A 13 6.017 2.009 -9.506 1.00 32.43 O ATOM 178 CB ASN A 13 5.721 3.602 -11.745 1.00 23.33 C ATOM 179 CG ASN A 13 5.140 4.288 -12.966 1.00 0.35 C ATOM 180 OD1 ASN A 13 4.612 3.636 -13.866 1.00 63.32 O ATOM 181 ND2 ASN A 13 5.235 5.612 -13.001 1.00 12.43 N ATOM 0 H ASN A 13 5.920 5.790 -10.462 1.00 4.33 H new ATOM 0 HA ASN A 13 3.896 3.685 -10.611 1.00 43.13 H new ATOM 0 HB2 ASN A 13 6.762 3.902 -11.624 1.00 23.33 H new ATOM 0 HB3 ASN A 13 5.716 2.523 -11.901 1.00 23.33 H new ATOM 0 HD21 ASN A 13 4.862 6.129 -13.797 1.00 12.43 H new ATOM 0 HD22 ASN A 13 5.681 6.112 -12.232 1.00 12.43 H new ATOM 188 N GLN A 14 5.338 3.623 -8.092 1.00 72.13 N ATOM 189 CA GLN A 14 5.807 2.928 -6.899 1.00 61.25 C ATOM 190 C GLN A 14 4.802 1.871 -6.455 1.00 31.35 C ATOM 191 O GLN A 14 4.152 2.014 -5.419 1.00 13.14 O ATOM 192 CB GLN A 14 6.052 3.925 -5.766 1.00 20.13 C ATOM 193 CG GLN A 14 7.087 3.456 -4.756 1.00 32.33 C ATOM 194 CD GLN A 14 8.495 3.882 -5.122 1.00 72.40 C ATOM 195 OE1 GLN A 14 9.046 4.815 -4.537 1.00 34.31 O ATOM 196 NE2 GLN A 14 9.086 3.198 -6.095 1.00 1.20 N ATOM 0 H GLN A 14 4.899 4.525 -7.909 1.00 72.13 H new ATOM 0 HA GLN A 14 6.745 2.430 -7.144 1.00 61.25 H new ATOM 0 HB2 GLN A 14 6.377 4.874 -6.192 1.00 20.13 H new ATOM 0 HB3 GLN A 14 5.111 4.113 -5.249 1.00 20.13 H new ATOM 0 HG2 GLN A 14 6.835 3.853 -3.773 1.00 32.33 H new ATOM 0 HG3 GLN A 14 7.049 2.369 -4.680 1.00 32.33 H new ATOM 0 HE21 GLN A 14 8.592 2.432 -6.553 1.00 1.20 H new ATOM 0 HE22 GLN A 14 10.034 3.439 -6.385 1.00 1.20 H new ATOM 205 N CYS A 15 4.679 0.809 -7.244 1.00 72.00 N ATOM 206 CA CYS A 15 3.752 -0.273 -6.933 1.00 3.32 C ATOM 207 C CYS A 15 4.506 -1.529 -6.505 1.00 2.51 C ATOM 208 O CYS A 15 5.076 -2.237 -7.335 1.00 62.22 O ATOM 209 CB CYS A 15 2.871 -0.582 -8.145 1.00 12.24 C ATOM 210 SG CYS A 15 1.349 -1.499 -7.743 1.00 23.55 S ATOM 0 H CYS A 15 5.210 0.674 -8.104 1.00 72.00 H new ATOM 0 HA CYS A 15 3.120 0.050 -6.106 1.00 3.32 H new ATOM 0 HB2 CYS A 15 2.600 0.355 -8.632 1.00 12.24 H new ATOM 0 HB3 CYS A 15 3.451 -1.160 -8.865 1.00 12.24 H new ATOM 215 N CYS A 16 4.505 -1.798 -5.204 1.00 32.22 N ATOM 216 CA CYS A 16 5.188 -2.967 -4.664 1.00 30.51 C ATOM 217 C CYS A 16 4.843 -4.218 -5.468 1.00 23.15 C ATOM 218 O CYS A 16 5.692 -4.774 -6.164 1.00 62.25 O ATOM 219 CB CYS A 16 4.811 -3.172 -3.195 1.00 52.43 C ATOM 220 SG CYS A 16 5.788 -2.169 -2.030 1.00 43.32 S ATOM 0 H CYS A 16 4.038 -1.222 -4.504 1.00 32.22 H new ATOM 0 HA CYS A 16 6.262 -2.794 -4.736 1.00 30.51 H new ATOM 0 HB2 CYS A 16 3.755 -2.935 -3.065 1.00 52.43 H new ATOM 0 HB3 CYS A 16 4.934 -4.225 -2.943 1.00 52.43 H new ATOM 0 HG CYS A 16 5.395 -2.410 -0.815 1.00 43.32 H new ATOM 225 N ASP A 17 3.593 -4.654 -5.365 1.00 73.20 N ATOM 226 CA ASP A 17 3.134 -5.838 -6.083 1.00 5.01 C ATOM 227 C ASP A 17 1.986 -5.492 -7.025 1.00 13.52 C ATOM 228 O ASP A 17 1.331 -4.457 -6.891 1.00 61.41 O ATOM 229 CB ASP A 17 2.693 -6.920 -5.096 1.00 52.21 C ATOM 230 CG ASP A 17 3.772 -7.956 -4.851 1.00 43.32 C ATOM 231 OD1 ASP A 17 4.939 -7.560 -4.646 1.00 55.51 O ATOM 232 OD2 ASP A 17 3.451 -9.163 -4.866 1.00 2.35 O ATOM 0 H ASP A 17 2.879 -4.206 -4.791 1.00 73.20 H new ATOM 0 HA ASP A 17 3.965 -6.217 -6.678 1.00 5.01 H new ATOM 0 HB2 ASP A 17 2.419 -6.454 -4.149 1.00 52.21 H new ATOM 0 HB3 ASP A 17 1.800 -7.414 -5.478 1.00 52.21 H new ATOM 237 N PRO A 18 1.734 -6.375 -8.002 1.00 21.31 N ATOM 238 CA PRO A 18 2.507 -7.609 -8.171 1.00 71.43 C ATOM 239 C PRO A 18 3.931 -7.341 -8.647 1.00 33.14 C ATOM 240 O PRO A 18 4.891 -7.871 -8.088 1.00 44.41 O ATOM 241 CB PRO A 18 1.722 -8.376 -9.239 1.00 41.41 C ATOM 242 CG PRO A 18 0.999 -7.323 -10.006 1.00 43.13 C ATOM 243 CD PRO A 18 0.676 -6.238 -9.017 1.00 1.31 C ATOM 0 HA PRO A 18 2.619 -8.151 -7.232 1.00 71.43 H new ATOM 0 HB2 PRO A 18 2.388 -8.949 -9.884 1.00 41.41 H new ATOM 0 HB3 PRO A 18 1.027 -9.084 -8.788 1.00 41.41 H new ATOM 0 HG2 PRO A 18 1.616 -6.939 -10.819 1.00 43.13 H new ATOM 0 HG3 PRO A 18 0.091 -7.723 -10.457 1.00 43.13 H new ATOM 0 HD2 PRO A 18 0.691 -5.253 -9.483 1.00 1.31 H new ATOM 0 HD3 PRO A 18 -0.316 -6.371 -8.584 1.00 1.31 H new ATOM 251 N TRP A 19 4.059 -6.516 -9.680 1.00 32.44 N ATOM 252 CA TRP A 19 5.367 -6.178 -10.229 1.00 54.24 C ATOM 253 C TRP A 19 5.541 -4.666 -10.329 1.00 33.35 C ATOM 254 O TRP A 19 5.974 -4.017 -9.375 1.00 61.53 O ATOM 255 CB TRP A 19 5.544 -6.815 -11.608 1.00 74.54 C ATOM 256 CG TRP A 19 5.979 -8.248 -11.549 1.00 33.53 C ATOM 257 CD1 TRP A 19 5.361 -9.318 -12.133 1.00 1.54 C ATOM 258 CD2 TRP A 19 7.125 -8.768 -10.866 1.00 35.44 C ATOM 259 NE1 TRP A 19 6.054 -10.471 -11.854 1.00 1.24 N ATOM 260 CE2 TRP A 19 7.140 -10.161 -11.079 1.00 4.22 C ATOM 261 CE3 TRP A 19 8.140 -8.193 -10.097 1.00 33.34 C ATOM 262 CZ2 TRP A 19 8.131 -10.983 -10.549 1.00 70.31 C ATOM 263 CZ3 TRP A 19 9.122 -9.011 -9.571 1.00 70.14 C ATOM 264 CH2 TRP A 19 9.113 -10.394 -9.800 1.00 15.40 C ATOM 0 H TRP A 19 3.274 -6.069 -10.154 1.00 32.44 H new ATOM 0 HA TRP A 19 6.129 -6.570 -9.555 1.00 54.24 H new ATOM 0 HB2 TRP A 19 4.603 -6.751 -12.154 1.00 74.54 H new ATOM 0 HB3 TRP A 19 6.280 -6.242 -12.173 1.00 74.54 H new ATOM 0 HD1 TRP A 19 4.460 -9.265 -12.727 1.00 1.54 H new ATOM 0 HE1 TRP A 19 5.801 -11.406 -12.172 1.00 1.24 H new ATOM 0 HE3 TRP A 19 8.157 -7.128 -9.917 1.00 33.34 H new ATOM 0 HZ2 TRP A 19 8.125 -12.049 -10.723 1.00 70.31 H new ATOM 0 HZ3 TRP A 19 9.910 -8.577 -8.973 1.00 70.14 H new ATOM 0 HH2 TRP A 19 9.896 -11.006 -9.377 1.00 15.40 H new ATOM 275 N LEU A 20 5.201 -4.111 -11.486 1.00 53.32 N ATOM 276 CA LEU A 20 5.319 -2.674 -11.709 1.00 43.14 C ATOM 277 C LEU A 20 3.994 -2.085 -12.181 1.00 13.21 C ATOM 278 O LEU A 20 3.111 -2.807 -12.646 1.00 23.15 O ATOM 279 CB LEU A 20 6.413 -2.386 -12.739 1.00 63.52 C ATOM 280 CG LEU A 20 5.999 -2.496 -14.207 1.00 12.50 C ATOM 281 CD1 LEU A 20 7.130 -2.042 -15.116 1.00 65.53 C ATOM 282 CD2 LEU A 20 5.583 -3.921 -14.539 1.00 63.23 C ATOM 0 H LEU A 20 4.841 -4.634 -12.285 1.00 53.32 H new ATOM 0 HA LEU A 20 5.587 -2.206 -10.762 1.00 43.14 H new ATOM 0 HB2 LEU A 20 6.793 -1.379 -12.564 1.00 63.52 H new ATOM 0 HB3 LEU A 20 7.240 -3.074 -12.563 1.00 63.52 H new ATOM 0 HG LEU A 20 5.143 -1.842 -14.373 1.00 12.50 H new ATOM 0 HD11 LEU A 20 6.817 -2.127 -16.157 1.00 65.53 H new ATOM 0 HD12 LEU A 20 7.379 -1.004 -14.896 1.00 65.53 H new ATOM 0 HD13 LEU A 20 8.006 -2.669 -14.948 1.00 65.53 H new ATOM 0 HD21 LEU A 20 5.292 -3.980 -15.588 1.00 63.23 H new ATOM 0 HD22 LEU A 20 6.419 -4.596 -14.356 1.00 63.23 H new ATOM 0 HD23 LEU A 20 4.740 -4.209 -13.911 1.00 63.23 H new ATOM 294 N CYS A 21 3.861 -0.768 -12.060 1.00 61.23 N ATOM 295 CA CYS A 21 2.645 -0.080 -12.475 1.00 75.44 C ATOM 296 C CYS A 21 2.758 0.403 -13.918 1.00 63.04 C ATOM 297 O CYS A 21 3.438 1.389 -14.203 1.00 44.43 O ATOM 298 CB CYS A 21 2.362 1.105 -11.550 1.00 25.43 C ATOM 299 SG CYS A 21 0.644 1.705 -11.613 1.00 73.10 S ATOM 0 H CYS A 21 4.582 -0.156 -11.677 1.00 61.23 H new ATOM 0 HA CYS A 21 1.818 -0.788 -12.411 1.00 75.44 H new ATOM 0 HB2 CYS A 21 2.597 0.816 -10.526 1.00 25.43 H new ATOM 0 HB3 CYS A 21 3.031 1.924 -11.812 1.00 25.43 H new ATOM 304 N THR A 22 2.087 -0.299 -14.826 1.00 41.35 N ATOM 305 CA THR A 22 2.113 0.057 -16.239 1.00 51.25 C ATOM 306 C THR A 22 0.734 -0.099 -16.871 1.00 64.31 C ATOM 307 O THR A 22 0.064 -1.119 -16.711 1.00 33.21 O ATOM 308 CB THR A 22 3.123 -0.807 -17.018 1.00 51.21 C ATOM 309 OG1 THR A 22 4.452 -0.319 -16.805 1.00 0.42 O ATOM 310 CG2 THR A 22 2.807 -0.800 -18.506 1.00 42.42 C ATOM 0 H THR A 22 1.519 -1.118 -14.608 1.00 41.35 H new ATOM 0 HA THR A 22 2.420 1.101 -16.296 1.00 51.25 H new ATOM 0 HB THR A 22 3.050 -1.831 -16.652 1.00 51.21 H new ATOM 0 HG1 THR A 22 4.468 0.248 -16.006 1.00 0.42 H new ATOM 0 HG21 THR A 22 3.533 -1.417 -19.035 1.00 42.42 H new ATOM 0 HG22 THR A 22 1.806 -1.200 -18.667 1.00 42.42 H new ATOM 0 HG23 THR A 22 2.855 0.221 -18.883 1.00 42.42 H new ATOM 318 N PRO A 23 0.299 0.934 -17.608 1.00 24.14 N ATOM 319 CA PRO A 23 1.089 2.153 -17.805 1.00 13.20 C ATOM 320 C PRO A 23 1.202 2.983 -16.531 1.00 23.24 C ATOM 321 O PRO A 23 0.543 2.715 -15.526 1.00 25.43 O ATOM 322 CB PRO A 23 0.301 2.917 -18.872 1.00 15.21 C ATOM 323 CG PRO A 23 -1.100 2.430 -18.730 1.00 31.14 C ATOM 324 CD PRO A 23 -0.997 0.991 -18.304 1.00 42.40 C ATOM 0 HA PRO A 23 2.117 1.931 -18.091 1.00 13.20 H new ATOM 0 HB2 PRO A 23 0.364 3.994 -18.715 1.00 15.21 H new ATOM 0 HB3 PRO A 23 0.690 2.717 -19.870 1.00 15.21 H new ATOM 0 HG2 PRO A 23 -1.644 3.018 -17.991 1.00 31.14 H new ATOM 0 HG3 PRO A 23 -1.642 2.521 -19.671 1.00 31.14 H new ATOM 0 HD2 PRO A 23 -1.819 0.706 -17.647 1.00 42.40 H new ATOM 0 HD3 PRO A 23 -1.024 0.316 -19.159 1.00 42.40 H new ATOM 332 N PRO A 24 2.057 4.016 -16.570 1.00 61.32 N ATOM 333 CA PRO A 24 2.276 4.906 -15.427 1.00 0.34 C ATOM 334 C PRO A 24 1.067 5.791 -15.141 1.00 23.21 C ATOM 335 O PRO A 24 0.220 5.452 -14.314 1.00 71.43 O ATOM 336 CB PRO A 24 3.470 5.758 -15.864 1.00 25.12 C ATOM 337 CG PRO A 24 3.423 5.742 -17.353 1.00 34.43 C ATOM 338 CD PRO A 24 2.875 4.394 -17.735 1.00 3.14 C ATOM 0 HA PRO A 24 2.446 4.350 -14.505 1.00 0.34 H new ATOM 0 HB2 PRO A 24 3.394 6.774 -15.477 1.00 25.12 H new ATOM 0 HB3 PRO A 24 4.408 5.345 -15.493 1.00 25.12 H new ATOM 0 HG2 PRO A 24 2.788 6.543 -17.732 1.00 34.43 H new ATOM 0 HG3 PRO A 24 4.416 5.894 -17.777 1.00 34.43 H new ATOM 0 HD2 PRO A 24 2.278 4.446 -18.645 1.00 3.14 H new ATOM 0 HD3 PRO A 24 3.672 3.673 -17.917 1.00 3.14 H new ATOM 346 N ILE A 25 0.994 6.925 -15.829 1.00 71.24 N ATOM 347 CA ILE A 25 -0.113 7.857 -15.650 1.00 64.40 C ATOM 348 C ILE A 25 -1.450 7.186 -15.946 1.00 23.22 C ATOM 349 O ILE A 25 -1.779 6.919 -17.102 1.00 32.11 O ATOM 350 CB ILE A 25 0.040 9.093 -16.556 1.00 21.04 C ATOM 351 CG1 ILE A 25 1.484 9.599 -16.525 1.00 52.15 C ATOM 352 CG2 ILE A 25 -0.921 10.190 -16.121 1.00 65.30 C ATOM 353 CD1 ILE A 25 1.673 10.928 -17.223 1.00 12.25 C ATOM 0 H ILE A 25 1.688 7.221 -16.515 1.00 71.24 H new ATOM 0 HA ILE A 25 -0.092 8.176 -14.608 1.00 64.40 H new ATOM 0 HB ILE A 25 -0.203 8.808 -17.580 1.00 21.04 H new ATOM 0 HG12 ILE A 25 1.805 9.693 -15.488 1.00 52.15 H new ATOM 0 HG13 ILE A 25 2.131 8.857 -16.993 1.00 52.15 H new ATOM 0 HG21 ILE A 25 -0.801 11.057 -16.770 1.00 65.30 H new ATOM 0 HG22 ILE A 25 -1.946 9.824 -16.189 1.00 65.30 H new ATOM 0 HG23 ILE A 25 -0.705 10.475 -15.091 1.00 65.30 H new ATOM 0 HD11 ILE A 25 2.720 11.225 -17.162 1.00 12.25 H new ATOM 0 HD12 ILE A 25 1.383 10.834 -18.269 1.00 12.25 H new ATOM 0 HD13 ILE A 25 1.052 11.684 -16.741 1.00 12.25 H new ATOM 365 N ILE A 26 -2.216 6.918 -14.894 1.00 72.32 N ATOM 366 CA ILE A 26 -3.519 6.281 -15.042 1.00 30.24 C ATOM 367 C ILE A 26 -3.376 4.843 -15.529 1.00 51.13 C ATOM 368 O ILE A 26 -3.462 4.571 -16.726 1.00 31.11 O ATOM 369 CB ILE A 26 -4.417 7.057 -16.023 1.00 32.01 C ATOM 370 CG1 ILE A 26 -4.384 8.553 -15.704 1.00 54.11 C ATOM 371 CG2 ILE A 26 -5.843 6.529 -15.967 1.00 1.02 C ATOM 372 CD1 ILE A 26 -4.790 8.877 -14.283 1.00 53.35 C ATOM 0 H ILE A 26 -1.957 7.132 -13.931 1.00 72.32 H new ATOM 0 HA ILE A 26 -3.985 6.283 -14.057 1.00 30.24 H new ATOM 0 HB ILE A 26 -4.036 6.912 -17.034 1.00 32.01 H new ATOM 0 HG12 ILE A 26 -3.377 8.932 -15.881 1.00 54.11 H new ATOM 0 HG13 ILE A 26 -5.048 9.078 -16.391 1.00 54.11 H new ATOM 0 HG21 ILE A 26 -6.466 7.088 -16.666 1.00 1.02 H new ATOM 0 HG22 ILE A 26 -5.851 5.473 -16.238 1.00 1.02 H new ATOM 0 HG23 ILE A 26 -6.235 6.647 -14.957 1.00 1.02 H new ATOM 0 HD11 ILE A 26 -4.743 9.955 -14.128 1.00 53.35 H new ATOM 0 HD12 ILE A 26 -5.808 8.529 -14.107 1.00 53.35 H new ATOM 0 HD13 ILE A 26 -4.112 8.381 -13.589 1.00 53.35 H new ATOM 384 N GLY A 27 -3.159 3.925 -14.592 1.00 62.24 N ATOM 385 CA GLY A 27 -3.009 2.525 -14.946 1.00 52.30 C ATOM 386 C GLY A 27 -2.994 1.619 -13.731 1.00 64.12 C ATOM 387 O GLY A 27 -3.138 2.082 -12.600 1.00 11.42 O ATOM 0 H GLY A 27 -3.084 4.125 -13.595 1.00 62.24 H new ATOM 0 HA2 GLY A 27 -3.826 2.230 -15.605 1.00 52.30 H new ATOM 0 HA3 GLY A 27 -2.083 2.392 -15.506 1.00 52.30 H new ATOM 391 N PHE A 28 -2.820 0.322 -13.965 1.00 5.34 N ATOM 392 CA PHE A 28 -2.788 -0.652 -12.880 1.00 75.32 C ATOM 393 C PHE A 28 -1.567 -1.559 -12.999 1.00 32.40 C ATOM 394 O PHE A 28 -1.221 -2.014 -14.090 1.00 3.32 O ATOM 395 CB PHE A 28 -4.066 -1.494 -12.886 1.00 61.52 C ATOM 396 CG PHE A 28 -5.293 -0.719 -13.271 1.00 14.15 C ATOM 397 CD1 PHE A 28 -5.627 -0.540 -14.603 1.00 42.15 C ATOM 398 CD2 PHE A 28 -6.114 -0.169 -12.299 1.00 32.31 C ATOM 399 CE1 PHE A 28 -6.755 0.174 -14.960 1.00 33.04 C ATOM 400 CE2 PHE A 28 -7.244 0.545 -12.649 1.00 53.31 C ATOM 401 CZ PHE A 28 -7.566 0.716 -13.981 1.00 42.23 C ATOM 0 H PHE A 28 -2.699 -0.078 -14.895 1.00 5.34 H new ATOM 0 HA PHE A 28 -2.723 -0.108 -11.938 1.00 75.32 H new ATOM 0 HB2 PHE A 28 -3.940 -2.326 -13.578 1.00 61.52 H new ATOM 0 HB3 PHE A 28 -4.213 -1.923 -11.895 1.00 61.52 H new ATOM 0 HD1 PHE A 28 -4.998 -0.964 -15.372 1.00 42.15 H new ATOM 0 HD2 PHE A 28 -5.868 -0.300 -11.256 1.00 32.31 H new ATOM 0 HE1 PHE A 28 -7.002 0.308 -16.003 1.00 33.04 H new ATOM 0 HE2 PHE A 28 -7.875 0.969 -11.882 1.00 53.31 H new ATOM 0 HZ PHE A 28 -8.450 1.272 -14.257 1.00 42.23 H new ATOM 411 N CYS A 29 -0.918 -1.818 -11.869 1.00 30.51 N ATOM 412 CA CYS A 29 0.265 -2.670 -11.844 1.00 42.20 C ATOM 413 C CYS A 29 -0.124 -4.144 -11.915 1.00 44.30 C ATOM 414 O CYS A 29 -0.972 -4.611 -11.154 1.00 1.12 O ATOM 415 CB CYS A 29 1.082 -2.407 -10.577 1.00 52.12 C ATOM 416 SG CYS A 29 0.130 -2.568 -9.032 1.00 60.13 S ATOM 0 H CYS A 29 -1.192 -1.450 -10.958 1.00 30.51 H new ATOM 0 HA CYS A 29 0.873 -2.431 -12.717 1.00 42.20 H new ATOM 0 HB2 CYS A 29 1.921 -3.102 -10.548 1.00 52.12 H new ATOM 0 HB3 CYS A 29 1.501 -1.402 -10.630 1.00 52.12 H new ATOM 421 N LEU A 30 0.502 -4.871 -12.834 1.00 22.13 N ATOM 422 CA LEU A 30 0.223 -6.293 -13.005 1.00 12.32 C ATOM 423 C LEU A 30 1.509 -7.075 -13.251 1.00 40.30 C ATOM 424 O LEU A 30 2.468 -6.550 -13.816 1.00 42.32 O ATOM 425 CB LEU A 30 -0.748 -6.505 -14.168 1.00 64.50 C ATOM 426 CG LEU A 30 -0.249 -6.070 -15.546 1.00 42.03 C ATOM 427 CD1 LEU A 30 -0.935 -6.873 -16.640 1.00 65.44 C ATOM 428 CD2 LEU A 30 -0.481 -4.580 -15.751 1.00 62.01 C ATOM 0 H LEU A 30 1.206 -4.500 -13.472 1.00 22.13 H new ATOM 0 HA LEU A 30 -0.233 -6.662 -12.087 1.00 12.32 H new ATOM 0 HB2 LEU A 30 -1.003 -7.564 -14.214 1.00 64.50 H new ATOM 0 HB3 LEU A 30 -1.669 -5.964 -13.950 1.00 64.50 H new ATOM 0 HG LEU A 30 0.823 -6.262 -15.600 1.00 42.03 H new ATOM 0 HD11 LEU A 30 -0.567 -6.550 -17.614 1.00 65.44 H new ATOM 0 HD12 LEU A 30 -0.718 -7.933 -16.504 1.00 65.44 H new ATOM 0 HD13 LEU A 30 -2.012 -6.713 -16.588 1.00 65.44 H new ATOM 0 HD21 LEU A 30 -0.120 -4.288 -16.737 1.00 62.01 H new ATOM 0 HD22 LEU A 30 -1.547 -4.364 -15.676 1.00 62.01 H new ATOM 0 HD23 LEU A 30 0.057 -4.019 -14.987 1.00 62.01 H new