USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 213 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ -149:sc= 0.591 (180deg=0.139) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.52 X(o=-0.52,f=-0.037) USER MOD Single : A 14 GLN : amide:sc=-0.00234 X(o=-0.0023,f=-0.0023) USER MOD Single : A 22 THR OG1 : rot 24:sc= 0.00425 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.398 0.024 -0.002 1.00 74.23 N ATOM 2 CA CYS A 1 2.117 -0.023 -1.270 1.00 33.24 C ATOM 3 C CYS A 1 1.191 0.321 -2.433 1.00 63.43 C ATOM 4 O CYS A 1 0.933 -0.514 -3.301 1.00 54.21 O ATOM 5 CB CYS A 1 2.728 -1.410 -1.482 1.00 51.40 C ATOM 6 SG CYS A 1 1.604 -2.787 -1.083 1.00 51.34 S ATOM 0 H1 CYS A 1 2.050 0.310 0.756 1.00 74.23 H new ATOM 0 H2 CYS A 1 0.621 0.712 -0.069 1.00 74.23 H new ATOM 0 H3 CYS A 1 1.010 -0.917 0.212 1.00 74.23 H new ATOM 0 HA CYS A 1 2.916 0.717 -1.234 1.00 33.24 H new ATOM 0 HB2 CYS A 1 3.043 -1.502 -2.522 1.00 51.40 H new ATOM 0 HB3 CYS A 1 3.625 -1.498 -0.869 1.00 51.40 H new ATOM 11 N ILE A 2 0.697 1.554 -2.444 1.00 74.31 N ATOM 12 CA ILE A 2 -0.198 2.008 -3.501 1.00 73.01 C ATOM 13 C ILE A 2 -1.511 1.233 -3.481 1.00 33.32 C ATOM 14 O ILE A 2 -1.535 0.026 -3.722 1.00 52.20 O ATOM 15 CB ILE A 2 0.450 1.861 -4.890 1.00 65.51 C ATOM 16 CG1 ILE A 2 1.814 2.555 -4.917 1.00 32.35 C ATOM 17 CG2 ILE A 2 -0.462 2.433 -5.964 1.00 72.44 C ATOM 18 CD1 ILE A 2 1.745 4.033 -4.602 1.00 64.23 C ATOM 0 H ILE A 2 0.901 2.256 -1.733 1.00 74.31 H new ATOM 0 HA ILE A 2 -0.398 3.063 -3.312 1.00 73.01 H new ATOM 0 HB ILE A 2 0.598 0.801 -5.094 1.00 65.51 H new ATOM 0 HG12 ILE A 2 2.474 2.069 -4.199 1.00 32.35 H new ATOM 0 HG13 ILE A 2 2.261 2.422 -5.902 1.00 32.35 H new ATOM 0 HG21 ILE A 2 0.011 2.321 -6.940 1.00 72.44 H new ATOM 0 HG22 ILE A 2 -1.412 1.898 -5.957 1.00 72.44 H new ATOM 0 HG23 ILE A 2 -0.639 3.490 -5.766 1.00 72.44 H new ATOM 0 HD11 ILE A 2 2.747 4.460 -4.639 1.00 64.23 H new ATOM 0 HD12 ILE A 2 1.111 4.532 -5.335 1.00 64.23 H new ATOM 0 HD13 ILE A 2 1.327 4.173 -3.605 1.00 64.23 H new ATOM 30 N ALA A 3 -2.602 1.935 -3.193 1.00 33.22 N ATOM 31 CA ALA A 3 -3.920 1.314 -3.145 1.00 20.50 C ATOM 32 C ALA A 3 -4.284 0.693 -4.490 1.00 4.03 C ATOM 33 O ALA A 3 -3.706 1.039 -5.521 1.00 22.32 O ATOM 34 CB ALA A 3 -4.970 2.334 -2.731 1.00 41.03 C ATOM 0 H ALA A 3 -2.599 2.934 -2.989 1.00 33.22 H new ATOM 0 HA ALA A 3 -3.891 0.517 -2.402 1.00 20.50 H new ATOM 0 HB1 ALA A 3 -5.949 1.856 -2.700 1.00 41.03 H new ATOM 0 HB2 ALA A 3 -4.726 2.727 -1.744 1.00 41.03 H new ATOM 0 HB3 ALA A 3 -4.988 3.151 -3.452 1.00 41.03 H new ATOM 40 N HIS A 4 -5.244 -0.226 -4.472 1.00 11.30 N ATOM 41 CA HIS A 4 -5.685 -0.895 -5.691 1.00 4.21 C ATOM 42 C HIS A 4 -6.010 0.122 -6.781 1.00 64.45 C ATOM 43 O HIS A 4 -6.876 0.978 -6.607 1.00 14.42 O ATOM 44 CB HIS A 4 -6.910 -1.764 -5.406 1.00 64.34 C ATOM 45 CG HIS A 4 -6.595 -3.224 -5.296 1.00 72.51 C ATOM 46 ND1 HIS A 4 -5.942 -3.774 -4.213 1.00 14.01 N ATOM 47 CD2 HIS A 4 -6.849 -4.251 -6.141 1.00 33.12 C ATOM 48 CE1 HIS A 4 -5.807 -5.075 -4.397 1.00 20.11 C ATOM 49 NE2 HIS A 4 -6.349 -5.390 -5.559 1.00 75.23 N ATOM 0 H HIS A 4 -5.731 -0.524 -3.627 1.00 11.30 H new ATOM 0 HA HIS A 4 -4.872 -1.531 -6.042 1.00 4.21 H new ATOM 0 HB2 HIS A 4 -7.375 -1.430 -4.478 1.00 64.34 H new ATOM 0 HB3 HIS A 4 -7.642 -1.617 -6.200 1.00 64.34 H new ATOM 0 HD2 HIS A 4 -7.351 -4.186 -7.095 1.00 33.12 H new ATOM 0 HE1 HIS A 4 -5.334 -5.764 -3.713 1.00 20.11 H new ATOM 0 HE2 HIS A 4 -6.390 -6.327 -5.959 1.00 75.23 H new ATOM 57 N TYR A 5 -5.309 0.021 -7.905 1.00 63.42 N ATOM 58 CA TYR A 5 -5.520 0.933 -9.023 1.00 34.13 C ATOM 59 C TYR A 5 -5.232 2.374 -8.612 1.00 32.40 C ATOM 60 O TYR A 5 -5.894 3.305 -9.067 1.00 15.32 O ATOM 61 CB TYR A 5 -6.955 0.815 -9.539 1.00 54.44 C ATOM 62 CG TYR A 5 -7.474 -0.605 -9.569 1.00 41.42 C ATOM 63 CD1 TYR A 5 -6.667 -1.651 -9.999 1.00 45.31 C ATOM 64 CD2 TYR A 5 -8.771 -0.900 -9.169 1.00 21.24 C ATOM 65 CE1 TYR A 5 -7.136 -2.950 -10.029 1.00 10.42 C ATOM 66 CE2 TYR A 5 -9.248 -2.196 -9.194 1.00 33.35 C ATOM 67 CZ TYR A 5 -8.427 -3.217 -9.625 1.00 33.44 C ATOM 68 OH TYR A 5 -8.900 -4.510 -9.652 1.00 44.43 O ATOM 0 H TYR A 5 -4.589 -0.684 -8.066 1.00 63.42 H new ATOM 0 HA TYR A 5 -4.830 0.657 -9.820 1.00 34.13 H new ATOM 0 HB2 TYR A 5 -7.609 1.419 -8.910 1.00 54.44 H new ATOM 0 HB3 TYR A 5 -7.006 1.233 -10.545 1.00 54.44 H new ATOM 0 HD1 TYR A 5 -5.655 -1.445 -10.315 1.00 45.31 H new ATOM 0 HD2 TYR A 5 -9.417 -0.103 -8.833 1.00 21.24 H new ATOM 0 HE1 TYR A 5 -6.496 -3.751 -10.367 1.00 10.42 H new ATOM 0 HE2 TYR A 5 -10.259 -2.409 -8.878 1.00 33.35 H new ATOM 0 HH TYR A 5 -9.827 -4.526 -9.335 1.00 44.43 H new ATOM 78 N GLY A 6 -4.237 2.548 -7.748 1.00 0.04 N ATOM 79 CA GLY A 6 -3.877 3.877 -7.289 1.00 43.04 C ATOM 80 C GLY A 6 -2.721 4.467 -8.073 1.00 54.32 C ATOM 81 O GLY A 6 -2.042 3.762 -8.820 1.00 35.34 O ATOM 0 H GLY A 6 -3.674 1.793 -7.358 1.00 0.04 H new ATOM 0 HA2 GLY A 6 -4.742 4.534 -7.373 1.00 43.04 H new ATOM 0 HA3 GLY A 6 -3.611 3.834 -6.233 1.00 43.04 H new ATOM 85 N LYS A 7 -2.497 5.766 -7.906 1.00 13.21 N ATOM 86 CA LYS A 7 -1.417 6.453 -8.603 1.00 64.24 C ATOM 87 C LYS A 7 -0.058 6.020 -8.061 1.00 41.34 C ATOM 88 O LYS A 7 0.064 5.637 -6.898 1.00 22.23 O ATOM 89 CB LYS A 7 -1.574 7.969 -8.464 1.00 70.43 C ATOM 90 CG LYS A 7 -1.656 8.696 -9.795 1.00 10.30 C ATOM 91 CD LYS A 7 -0.369 9.443 -10.102 1.00 40.24 C ATOM 92 CE LYS A 7 -0.133 10.576 -9.115 1.00 42.25 C ATOM 93 NZ LYS A 7 0.697 11.662 -9.706 1.00 42.43 N ATOM 0 H LYS A 7 -3.050 6.365 -7.293 1.00 13.21 H new ATOM 0 HA LYS A 7 -1.471 6.184 -9.658 1.00 64.24 H new ATOM 0 HB2 LYS A 7 -2.474 8.181 -7.887 1.00 70.43 H new ATOM 0 HB3 LYS A 7 -0.731 8.363 -7.896 1.00 70.43 H new ATOM 0 HG2 LYS A 7 -1.860 7.979 -10.590 1.00 10.30 H new ATOM 0 HG3 LYS A 7 -2.490 9.398 -9.777 1.00 10.30 H new ATOM 0 HD2 LYS A 7 0.472 8.750 -10.070 1.00 40.24 H new ATOM 0 HD3 LYS A 7 -0.413 9.844 -11.115 1.00 40.24 H new ATOM 0 HE2 LYS A 7 -1.092 10.985 -8.795 1.00 42.25 H new ATOM 0 HE3 LYS A 7 0.360 10.185 -8.225 1.00 42.25 H new ATOM 0 HZ1 LYS A 7 0.835 12.415 -9.002 1.00 42.43 H new ATOM 0 HZ2 LYS A 7 1.621 11.278 -9.988 1.00 42.43 H new ATOM 0 HZ3 LYS A 7 0.215 12.052 -10.541 1.00 42.43 H new ATOM 107 N CYS A 8 0.961 6.086 -8.912 1.00 23.24 N ATOM 108 CA CYS A 8 2.312 5.702 -8.518 1.00 54.33 C ATOM 109 C CYS A 8 3.267 6.887 -8.629 1.00 24.34 C ATOM 110 O CYS A 8 3.083 7.771 -9.465 1.00 71.34 O ATOM 111 CB CYS A 8 2.810 4.548 -9.389 1.00 64.52 C ATOM 112 SG CYS A 8 3.202 3.030 -8.460 1.00 14.42 S ATOM 0 H CYS A 8 0.877 6.402 -9.878 1.00 23.24 H new ATOM 0 HA CYS A 8 2.283 5.377 -7.478 1.00 54.33 H new ATOM 0 HB2 CYS A 8 2.051 4.318 -10.137 1.00 64.52 H new ATOM 0 HB3 CYS A 8 3.701 4.872 -9.928 1.00 64.52 H new ATOM 117 N ASP A 9 4.288 6.897 -7.779 1.00 24.22 N ATOM 118 CA ASP A 9 5.275 7.971 -7.781 1.00 55.20 C ATOM 119 C ASP A 9 6.188 7.868 -8.998 1.00 64.51 C ATOM 120 O ASP A 9 6.613 8.878 -9.556 1.00 41.31 O ATOM 121 CB ASP A 9 6.106 7.931 -6.498 1.00 44.42 C ATOM 122 CG ASP A 9 6.595 9.305 -6.082 1.00 63.14 C ATOM 123 OD1 ASP A 9 6.657 10.200 -6.951 1.00 0.24 O ATOM 124 OD2 ASP A 9 6.917 9.484 -4.889 1.00 1.41 O ATOM 0 H ASP A 9 4.454 6.173 -7.080 1.00 24.22 H new ATOM 0 HA ASP A 9 4.742 8.921 -7.829 1.00 55.20 H new ATOM 0 HB2 ASP A 9 5.507 7.503 -5.694 1.00 44.42 H new ATOM 0 HB3 ASP A 9 6.962 7.272 -6.643 1.00 44.42 H new ATOM 129 N GLY A 10 6.488 6.637 -9.404 1.00 1.21 N ATOM 130 CA GLY A 10 7.351 6.424 -10.551 1.00 52.13 C ATOM 131 C GLY A 10 8.597 5.635 -10.201 1.00 74.23 C ATOM 132 O GLY A 10 8.743 4.482 -10.608 1.00 24.20 O ATOM 0 H GLY A 10 6.149 5.784 -8.959 1.00 1.21 H new ATOM 0 HA2 GLY A 10 6.796 5.896 -11.326 1.00 52.13 H new ATOM 0 HA3 GLY A 10 7.641 7.389 -10.968 1.00 52.13 H new ATOM 136 N ILE A 11 9.496 6.257 -9.447 1.00 24.52 N ATOM 137 CA ILE A 11 10.736 5.604 -9.043 1.00 50.43 C ATOM 138 C ILE A 11 10.455 4.337 -8.243 1.00 1.21 C ATOM 139 O ILE A 11 11.265 3.410 -8.226 1.00 33.41 O ATOM 140 CB ILE A 11 11.619 6.545 -8.202 1.00 33.35 C ATOM 141 CG1 ILE A 11 13.087 6.401 -8.608 1.00 31.34 C ATOM 142 CG2 ILE A 11 11.442 6.251 -6.719 1.00 62.03 C ATOM 143 CD1 ILE A 11 13.605 4.983 -8.508 1.00 2.12 C ATOM 0 H ILE A 11 9.390 7.211 -9.103 1.00 24.52 H new ATOM 0 HA ILE A 11 11.268 5.342 -9.958 1.00 50.43 H new ATOM 0 HB ILE A 11 11.310 7.573 -8.388 1.00 33.35 H new ATOM 0 HG12 ILE A 11 13.208 6.752 -9.633 1.00 31.34 H new ATOM 0 HG13 ILE A 11 13.696 7.047 -7.975 1.00 31.34 H new ATOM 0 HG21 ILE A 11 12.072 6.924 -6.137 1.00 62.03 H new ATOM 0 HG22 ILE A 11 10.399 6.399 -6.441 1.00 62.03 H new ATOM 0 HG23 ILE A 11 11.728 5.219 -6.516 1.00 62.03 H new ATOM 0 HD11 ILE A 11 14.652 4.956 -8.811 1.00 2.12 H new ATOM 0 HD12 ILE A 11 13.516 4.635 -7.479 1.00 2.12 H new ATOM 0 HD13 ILE A 11 13.021 4.335 -9.162 1.00 2.12 H new ATOM 155 N ILE A 12 9.303 4.304 -7.583 1.00 15.45 N ATOM 156 CA ILE A 12 8.914 3.150 -6.783 1.00 35.34 C ATOM 157 C ILE A 12 8.035 2.196 -7.585 1.00 61.11 C ATOM 158 O ILE A 12 6.815 2.345 -7.625 1.00 14.12 O ATOM 159 CB ILE A 12 8.160 3.575 -5.509 1.00 14.31 C ATOM 160 CG1 ILE A 12 9.100 4.316 -4.557 1.00 5.42 C ATOM 161 CG2 ILE A 12 7.551 2.361 -4.823 1.00 4.32 C ATOM 162 CD1 ILE A 12 8.402 4.896 -3.346 1.00 60.45 C ATOM 0 H ILE A 12 8.622 5.064 -7.586 1.00 15.45 H new ATOM 0 HA ILE A 12 9.834 2.640 -6.498 1.00 35.34 H new ATOM 0 HB ILE A 12 7.353 4.251 -5.791 1.00 14.31 H new ATOM 0 HG12 ILE A 12 9.880 3.631 -4.223 1.00 5.42 H new ATOM 0 HG13 ILE A 12 9.594 5.121 -5.101 1.00 5.42 H new ATOM 0 HG21 ILE A 12 7.022 2.678 -3.924 1.00 4.32 H new ATOM 0 HG22 ILE A 12 6.853 1.872 -5.502 1.00 4.32 H new ATOM 0 HG23 ILE A 12 8.342 1.662 -4.551 1.00 4.32 H new ATOM 0 HD11 ILE A 12 9.130 5.407 -2.716 1.00 60.45 H new ATOM 0 HD12 ILE A 12 7.641 5.606 -3.670 1.00 60.45 H new ATOM 0 HD13 ILE A 12 7.931 4.093 -2.778 1.00 60.45 H new ATOM 174 N ASN A 13 8.665 1.214 -8.222 1.00 41.11 N ATOM 175 CA ASN A 13 7.941 0.234 -9.023 1.00 14.10 C ATOM 176 C ASN A 13 7.490 -0.944 -8.164 1.00 50.14 C ATOM 177 O ASN A 13 7.006 -1.951 -8.681 1.00 12.43 O ATOM 178 CB ASN A 13 8.818 -0.265 -10.173 1.00 0.31 C ATOM 179 CG ASN A 13 9.126 0.826 -11.180 1.00 41.22 C ATOM 180 OD1 ASN A 13 8.636 0.801 -12.309 1.00 74.41 O ATOM 181 ND2 ASN A 13 9.943 1.792 -10.775 1.00 71.22 N ATOM 0 H ASN A 13 9.675 1.076 -8.199 1.00 41.11 H new ATOM 0 HA ASN A 13 7.057 0.721 -9.435 1.00 14.10 H new ATOM 0 HB2 ASN A 13 9.751 -0.658 -9.770 1.00 0.31 H new ATOM 0 HB3 ASN A 13 8.316 -1.090 -10.678 1.00 0.31 H new ATOM 0 HD21 ASN A 13 10.187 2.553 -11.409 1.00 71.22 H new ATOM 0 HD22 ASN A 13 10.326 1.773 -9.830 1.00 71.22 H new ATOM 188 N GLN A 14 7.653 -0.809 -6.852 1.00 74.12 N ATOM 189 CA GLN A 14 7.263 -1.862 -5.922 1.00 75.45 C ATOM 190 C GLN A 14 5.763 -1.818 -5.647 1.00 40.24 C ATOM 191 O GLN A 14 5.333 -1.475 -4.546 1.00 1.32 O ATOM 192 CB GLN A 14 8.038 -1.727 -4.611 1.00 12.22 C ATOM 193 CG GLN A 14 9.512 -2.077 -4.736 1.00 73.43 C ATOM 194 CD GLN A 14 10.369 -0.878 -5.091 1.00 73.41 C ATOM 195 OE1 GLN A 14 10.714 -0.070 -4.229 1.00 34.25 O ATOM 196 NE2 GLN A 14 10.718 -0.757 -6.367 1.00 12.55 N ATOM 0 H GLN A 14 8.052 0.019 -6.409 1.00 74.12 H new ATOM 0 HA GLN A 14 7.502 -2.822 -6.379 1.00 75.45 H new ATOM 0 HB2 GLN A 14 7.946 -0.703 -4.248 1.00 12.22 H new ATOM 0 HB3 GLN A 14 7.582 -2.373 -3.861 1.00 12.22 H new ATOM 0 HG2 GLN A 14 9.861 -2.503 -3.795 1.00 73.43 H new ATOM 0 HG3 GLN A 14 9.635 -2.846 -5.499 1.00 73.43 H new ATOM 0 HE21 GLN A 14 10.409 -1.451 -7.048 1.00 12.55 H new ATOM 0 HE22 GLN A 14 11.295 0.030 -6.666 1.00 12.55 H new ATOM 205 N CYS A 15 4.971 -2.167 -6.656 1.00 0.42 N ATOM 206 CA CYS A 15 3.519 -2.166 -6.524 1.00 1.10 C ATOM 207 C CYS A 15 2.996 -3.575 -6.259 1.00 44.10 C ATOM 208 O CYS A 15 2.918 -4.401 -7.168 1.00 64.45 O ATOM 209 CB CYS A 15 2.871 -1.599 -7.789 1.00 25.30 C ATOM 210 SG CYS A 15 1.102 -1.209 -7.607 1.00 55.50 S ATOM 0 H CYS A 15 5.311 -2.454 -7.574 1.00 0.42 H new ATOM 0 HA CYS A 15 3.257 -1.534 -5.675 1.00 1.10 H new ATOM 0 HB2 CYS A 15 3.403 -0.694 -8.083 1.00 25.30 H new ATOM 0 HB3 CYS A 15 2.992 -2.317 -8.600 1.00 25.30 H new ATOM 215 N CYS A 16 2.639 -3.842 -5.007 1.00 41.33 N ATOM 216 CA CYS A 16 2.124 -5.150 -4.621 1.00 11.42 C ATOM 217 C CYS A 16 1.004 -5.592 -5.558 1.00 53.41 C ATOM 218 O CYS A 16 1.115 -6.612 -6.238 1.00 4.11 O ATOM 219 CB CYS A 16 1.613 -5.114 -3.179 1.00 61.11 C ATOM 220 SG CYS A 16 0.816 -3.544 -2.711 1.00 71.31 S ATOM 0 H CYS A 16 2.697 -3.169 -4.242 1.00 41.33 H new ATOM 0 HA CYS A 16 2.939 -5.870 -4.693 1.00 11.42 H new ATOM 0 HB2 CYS A 16 0.901 -5.927 -3.037 1.00 61.11 H new ATOM 0 HB3 CYS A 16 2.448 -5.300 -2.504 1.00 61.11 H new ATOM 225 N ASP A 17 -0.075 -4.817 -5.589 1.00 3.54 N ATOM 226 CA ASP A 17 -1.215 -5.126 -6.443 1.00 71.40 C ATOM 227 C ASP A 17 -1.717 -3.874 -7.155 1.00 13.04 C ATOM 228 O ASP A 17 -1.432 -2.746 -6.753 1.00 42.42 O ATOM 229 CB ASP A 17 -2.344 -5.747 -5.618 1.00 40.42 C ATOM 230 CG ASP A 17 -2.317 -5.298 -4.170 1.00 63.22 C ATOM 231 OD1 ASP A 17 -2.465 -4.083 -3.922 1.00 42.02 O ATOM 232 OD2 ASP A 17 -2.148 -6.162 -3.285 1.00 33.40 O ATOM 0 H ASP A 17 -0.184 -3.970 -5.032 1.00 3.54 H new ATOM 0 HA ASP A 17 -0.889 -5.843 -7.196 1.00 71.40 H new ATOM 0 HB2 ASP A 17 -3.303 -5.479 -6.061 1.00 40.42 H new ATOM 0 HB3 ASP A 17 -2.266 -6.833 -5.660 1.00 40.42 H new ATOM 237 N PRO A 18 -2.483 -4.075 -8.238 1.00 3.14 N ATOM 238 CA PRO A 18 -2.829 -5.413 -8.725 1.00 63.41 C ATOM 239 C PRO A 18 -1.628 -6.143 -9.318 1.00 1.15 C ATOM 240 O PRO A 18 -1.357 -7.293 -8.973 1.00 61.31 O ATOM 241 CB PRO A 18 -3.874 -5.137 -9.808 1.00 73.13 C ATOM 242 CG PRO A 18 -3.581 -3.753 -10.274 1.00 1.44 C ATOM 243 CD PRO A 18 -3.069 -3.011 -9.070 1.00 1.01 C ATOM 0 HA PRO A 18 -3.186 -6.059 -7.923 1.00 63.41 H new ATOM 0 HB2 PRO A 18 -3.796 -5.854 -10.625 1.00 73.13 H new ATOM 0 HB3 PRO A 18 -4.886 -5.215 -9.411 1.00 73.13 H new ATOM 0 HG2 PRO A 18 -2.840 -3.759 -11.073 1.00 1.44 H new ATOM 0 HG3 PRO A 18 -4.477 -3.278 -10.674 1.00 1.44 H new ATOM 0 HD2 PRO A 18 -2.327 -2.262 -9.345 1.00 1.01 H new ATOM 0 HD3 PRO A 18 -3.871 -2.489 -8.549 1.00 1.01 H new ATOM 251 N TRP A 19 -0.912 -5.467 -10.209 1.00 31.12 N ATOM 252 CA TRP A 19 0.261 -6.052 -10.849 1.00 11.02 C ATOM 253 C TRP A 19 1.463 -5.121 -10.737 1.00 1.02 C ATOM 254 O TRP A 19 2.199 -5.157 -9.750 1.00 21.12 O ATOM 255 CB TRP A 19 -0.032 -6.352 -12.320 1.00 22.53 C ATOM 256 CG TRP A 19 -1.049 -7.437 -12.514 1.00 5.55 C ATOM 257 CD1 TRP A 19 -2.388 -7.275 -12.727 1.00 22.42 C ATOM 258 CD2 TRP A 19 -0.808 -8.848 -12.510 1.00 3.21 C ATOM 259 NE1 TRP A 19 -2.994 -8.502 -12.856 1.00 11.32 N ATOM 260 CE2 TRP A 19 -2.046 -9.482 -12.728 1.00 34.44 C ATOM 261 CE3 TRP A 19 0.334 -9.637 -12.346 1.00 73.20 C ATOM 262 CZ2 TRP A 19 -2.173 -10.868 -12.784 1.00 0.32 C ATOM 263 CZ3 TRP A 19 0.206 -11.012 -12.402 1.00 23.12 C ATOM 264 CH2 TRP A 19 -1.039 -11.616 -12.620 1.00 31.11 C ATOM 0 H TRP A 19 -1.123 -4.514 -10.505 1.00 31.12 H new ATOM 0 HA TRP A 19 0.498 -6.984 -10.335 1.00 11.02 H new ATOM 0 HB2 TRP A 19 -0.385 -5.442 -12.806 1.00 22.53 H new ATOM 0 HB3 TRP A 19 0.895 -6.640 -12.816 1.00 22.53 H new ATOM 0 HD1 TRP A 19 -2.896 -6.324 -12.785 1.00 22.42 H new ATOM 0 HE1 TRP A 19 -3.989 -8.657 -13.020 1.00 11.32 H new ATOM 0 HE3 TRP A 19 1.298 -9.181 -12.179 1.00 73.20 H new ATOM 0 HZ2 TRP A 19 -3.132 -11.336 -12.951 1.00 0.32 H new ATOM 0 HZ3 TRP A 19 1.081 -11.632 -12.275 1.00 23.12 H new ATOM 0 HH2 TRP A 19 -1.105 -12.693 -12.659 1.00 31.11 H new ATOM 275 N LEU A 20 1.657 -4.288 -11.753 1.00 43.30 N ATOM 276 CA LEU A 20 2.771 -3.346 -11.768 1.00 43.02 C ATOM 277 C LEU A 20 2.294 -1.944 -12.134 1.00 23.11 C ATOM 278 O LEU A 20 1.217 -1.772 -12.705 1.00 70.51 O ATOM 279 CB LEU A 20 3.842 -3.808 -12.759 1.00 15.51 C ATOM 280 CG LEU A 20 3.330 -4.469 -14.039 1.00 64.02 C ATOM 281 CD1 LEU A 20 2.455 -3.505 -14.825 1.00 62.23 C ATOM 282 CD2 LEU A 20 4.495 -4.951 -14.892 1.00 30.32 C ATOM 0 H LEU A 20 1.058 -4.245 -12.577 1.00 43.30 H new ATOM 0 HA LEU A 20 3.201 -3.314 -10.767 1.00 43.02 H new ATOM 0 HB2 LEU A 20 4.448 -2.946 -13.036 1.00 15.51 H new ATOM 0 HB3 LEU A 20 4.501 -4.511 -12.249 1.00 15.51 H new ATOM 0 HG LEU A 20 2.725 -5.333 -13.762 1.00 64.02 H new ATOM 0 HD11 LEU A 20 2.100 -3.993 -15.733 1.00 62.23 H new ATOM 0 HD12 LEU A 20 1.602 -3.208 -14.215 1.00 62.23 H new ATOM 0 HD13 LEU A 20 3.035 -2.622 -15.091 1.00 62.23 H new ATOM 0 HD21 LEU A 20 4.113 -5.419 -15.799 1.00 30.32 H new ATOM 0 HD22 LEU A 20 5.126 -4.103 -15.159 1.00 30.32 H new ATOM 0 HD23 LEU A 20 5.082 -5.677 -14.329 1.00 30.32 H new ATOM 294 N CYS A 21 3.104 -0.944 -11.803 1.00 22.01 N ATOM 295 CA CYS A 21 2.767 0.443 -12.097 1.00 51.45 C ATOM 296 C CYS A 21 3.294 0.852 -13.470 1.00 71.52 C ATOM 297 O CYS A 21 4.485 0.722 -13.755 1.00 1.13 O ATOM 298 CB CYS A 21 3.341 1.369 -11.023 1.00 31.11 C ATOM 299 SG CYS A 21 2.267 1.572 -9.566 1.00 13.23 S ATOM 0 H CYS A 21 3.999 -1.069 -11.331 1.00 22.01 H new ATOM 0 HA CYS A 21 1.681 0.533 -12.102 1.00 51.45 H new ATOM 0 HB2 CYS A 21 4.305 0.978 -10.699 1.00 31.11 H new ATOM 0 HB3 CYS A 21 3.526 2.348 -11.464 1.00 31.11 H new ATOM 304 N THR A 22 2.398 1.346 -14.319 1.00 31.11 N ATOM 305 CA THR A 22 2.771 1.772 -15.662 1.00 0.43 C ATOM 306 C THR A 22 1.991 3.013 -16.081 1.00 71.02 C ATOM 307 O THR A 22 0.782 3.116 -15.872 1.00 71.32 O ATOM 308 CB THR A 22 2.529 0.655 -16.694 1.00 25.44 C ATOM 309 OG1 THR A 22 3.680 -0.194 -16.775 1.00 41.22 O ATOM 310 CG2 THR A 22 2.227 1.240 -18.065 1.00 14.14 C ATOM 0 H THR A 22 1.408 1.461 -14.100 1.00 31.11 H new ATOM 0 HA THR A 22 3.835 2.006 -15.635 1.00 0.43 H new ATOM 0 HB THR A 22 1.668 0.071 -16.369 1.00 25.44 H new ATOM 0 HG1 THR A 22 4.187 -0.138 -15.938 1.00 41.22 H new ATOM 0 HG21 THR A 22 2.060 0.432 -18.777 1.00 14.14 H new ATOM 0 HG22 THR A 22 1.334 1.862 -18.006 1.00 14.14 H new ATOM 0 HG23 THR A 22 3.070 1.846 -18.396 1.00 14.14 H new ATOM 318 N PRO A 23 2.696 3.979 -16.688 1.00 51.14 N ATOM 319 CA PRO A 23 4.135 3.868 -16.942 1.00 44.20 C ATOM 320 C PRO A 23 4.957 3.939 -15.659 1.00 42.05 C ATOM 321 O PRO A 23 4.444 4.235 -14.580 1.00 51.44 O ATOM 322 CB PRO A 23 4.432 5.076 -17.835 1.00 24.33 C ATOM 323 CG PRO A 23 3.366 6.063 -17.504 1.00 64.50 C ATOM 324 CD PRO A 23 2.142 5.254 -17.173 1.00 41.45 C ATOM 0 HA PRO A 23 4.397 2.912 -17.395 1.00 44.20 H new ATOM 0 HB2 PRO A 23 5.424 5.482 -17.635 1.00 24.33 H new ATOM 0 HB3 PRO A 23 4.406 4.804 -18.890 1.00 24.33 H new ATOM 0 HG2 PRO A 23 3.661 6.688 -16.661 1.00 64.50 H new ATOM 0 HG3 PRO A 23 3.177 6.730 -18.345 1.00 64.50 H new ATOM 0 HD2 PRO A 23 1.532 5.742 -16.413 1.00 41.45 H new ATOM 0 HD3 PRO A 23 1.507 5.110 -18.047 1.00 41.45 H new ATOM 332 N PRO A 24 6.264 3.661 -15.777 1.00 41.30 N ATOM 333 CA PRO A 24 7.185 3.688 -14.637 1.00 12.14 C ATOM 334 C PRO A 24 7.431 5.103 -14.124 1.00 24.22 C ATOM 335 O PRO A 24 8.100 5.297 -13.108 1.00 33.11 O ATOM 336 CB PRO A 24 8.475 3.094 -15.208 1.00 54.00 C ATOM 337 CG PRO A 24 8.402 3.367 -16.671 1.00 31.13 C ATOM 338 CD PRO A 24 6.944 3.300 -17.032 1.00 51.34 C ATOM 0 HA PRO A 24 6.790 3.140 -13.781 1.00 12.14 H new ATOM 0 HB2 PRO A 24 9.355 3.557 -14.762 1.00 54.00 H new ATOM 0 HB3 PRO A 24 8.541 2.025 -15.008 1.00 54.00 H new ATOM 0 HG2 PRO A 24 8.818 4.347 -16.906 1.00 31.13 H new ATOM 0 HG3 PRO A 24 8.978 2.633 -17.234 1.00 31.13 H new ATOM 0 HD2 PRO A 24 6.697 3.993 -17.836 1.00 51.34 H new ATOM 0 HD3 PRO A 24 6.659 2.304 -17.371 1.00 51.34 H new ATOM 346 N ILE A 25 6.888 6.087 -14.832 1.00 31.11 N ATOM 347 CA ILE A 25 7.048 7.483 -14.446 1.00 42.54 C ATOM 348 C ILE A 25 5.880 7.954 -13.587 1.00 53.21 C ATOM 349 O ILE A 25 6.037 8.205 -12.392 1.00 32.33 O ATOM 350 CB ILE A 25 7.165 8.398 -15.680 1.00 12.20 C ATOM 351 CG1 ILE A 25 8.119 7.786 -16.708 1.00 32.13 C ATOM 352 CG2 ILE A 25 7.639 9.784 -15.269 1.00 11.02 C ATOM 353 CD1 ILE A 25 8.282 8.625 -17.955 1.00 45.24 C ATOM 0 H ILE A 25 6.333 5.943 -15.676 1.00 31.11 H new ATOM 0 HA ILE A 25 7.970 7.547 -13.867 1.00 42.54 H new ATOM 0 HB ILE A 25 6.180 8.493 -16.138 1.00 12.20 H new ATOM 0 HG12 ILE A 25 9.096 7.643 -16.246 1.00 32.13 H new ATOM 0 HG13 ILE A 25 7.752 6.799 -16.989 1.00 32.13 H new ATOM 0 HG21 ILE A 25 7.717 10.419 -16.152 1.00 11.02 H new ATOM 0 HG22 ILE A 25 6.925 10.220 -14.570 1.00 11.02 H new ATOM 0 HG23 ILE A 25 8.615 9.708 -14.790 1.00 11.02 H new ATOM 0 HD11 ILE A 25 8.972 8.130 -18.639 1.00 45.24 H new ATOM 0 HD12 ILE A 25 7.314 8.746 -18.441 1.00 45.24 H new ATOM 0 HD13 ILE A 25 8.678 9.604 -17.686 1.00 45.24 H new ATOM 365 N ILE A 26 4.708 8.071 -14.203 1.00 64.54 N ATOM 366 CA ILE A 26 3.513 8.508 -13.494 1.00 54.10 C ATOM 367 C ILE A 26 2.251 7.957 -14.151 1.00 4.24 C ATOM 368 O ILE A 26 1.934 8.294 -15.290 1.00 43.35 O ATOM 369 CB ILE A 26 3.421 10.045 -13.440 1.00 74.52 C ATOM 370 CG1 ILE A 26 4.422 10.602 -12.426 1.00 71.04 C ATOM 371 CG2 ILE A 26 2.005 10.478 -13.089 1.00 4.44 C ATOM 372 CD1 ILE A 26 5.725 11.051 -13.049 1.00 2.42 C ATOM 0 H ILE A 26 4.561 7.869 -15.192 1.00 64.54 H new ATOM 0 HA ILE A 26 3.590 8.121 -12.478 1.00 54.10 H new ATOM 0 HB ILE A 26 3.669 10.445 -14.423 1.00 74.52 H new ATOM 0 HG12 ILE A 26 3.968 11.445 -11.905 1.00 71.04 H new ATOM 0 HG13 ILE A 26 4.631 9.839 -11.676 1.00 71.04 H new ATOM 0 HG21 ILE A 26 1.955 11.566 -13.054 1.00 4.44 H new ATOM 0 HG22 ILE A 26 1.313 10.107 -13.845 1.00 4.44 H new ATOM 0 HG23 ILE A 26 1.731 10.071 -12.116 1.00 4.44 H new ATOM 0 HD11 ILE A 26 6.387 11.434 -12.272 1.00 2.42 H new ATOM 0 HD12 ILE A 26 6.201 10.206 -13.546 1.00 2.42 H new ATOM 0 HD13 ILE A 26 5.528 11.837 -13.778 1.00 2.42 H new ATOM 384 N GLY A 27 1.534 7.108 -13.422 1.00 34.15 N ATOM 385 CA GLY A 27 0.314 6.525 -13.949 1.00 33.13 C ATOM 386 C GLY A 27 -0.487 5.797 -12.887 1.00 61.02 C ATOM 387 O GLY A 27 -0.552 6.236 -11.739 1.00 20.44 O ATOM 0 H GLY A 27 1.776 6.813 -12.476 1.00 34.15 H new ATOM 0 HA2 GLY A 27 -0.300 7.311 -14.388 1.00 33.13 H new ATOM 0 HA3 GLY A 27 0.564 5.830 -14.751 1.00 33.13 H new ATOM 391 N PHE A 28 -1.100 4.682 -13.271 1.00 43.12 N ATOM 392 CA PHE A 28 -1.903 3.893 -12.344 1.00 64.13 C ATOM 393 C PHE A 28 -1.513 2.419 -12.406 1.00 73.25 C ATOM 394 O PHE A 28 -1.229 1.884 -13.479 1.00 13.51 O ATOM 395 CB PHE A 28 -3.391 4.053 -12.662 1.00 21.22 C ATOM 396 CG PHE A 28 -3.871 5.474 -12.586 1.00 3.03 C ATOM 397 CD1 PHE A 28 -4.066 6.089 -11.359 1.00 64.51 C ATOM 398 CD2 PHE A 28 -4.126 6.196 -13.740 1.00 74.34 C ATOM 399 CE1 PHE A 28 -4.508 7.396 -11.286 1.00 61.14 C ATOM 400 CE2 PHE A 28 -4.568 7.504 -13.674 1.00 34.31 C ATOM 401 CZ PHE A 28 -4.758 8.105 -12.445 1.00 74.31 C ATOM 0 H PHE A 28 -1.056 4.305 -14.218 1.00 43.12 H new ATOM 0 HA PHE A 28 -1.713 4.259 -11.335 1.00 64.13 H new ATOM 0 HB2 PHE A 28 -3.584 3.666 -13.662 1.00 21.22 H new ATOM 0 HB3 PHE A 28 -3.970 3.445 -11.967 1.00 21.22 H new ATOM 0 HD1 PHE A 28 -3.870 5.540 -10.450 1.00 64.51 H new ATOM 0 HD2 PHE A 28 -3.978 5.731 -14.704 1.00 74.34 H new ATOM 0 HE1 PHE A 28 -4.658 7.863 -10.324 1.00 61.14 H new ATOM 0 HE2 PHE A 28 -4.764 8.055 -14.582 1.00 34.31 H new ATOM 0 HZ PHE A 28 -5.101 9.127 -12.390 1.00 74.31 H new ATOM 411 N CYS A 29 -1.502 1.767 -11.249 1.00 23.13 N ATOM 412 CA CYS A 29 -1.147 0.355 -11.169 1.00 4.21 C ATOM 413 C CYS A 29 -2.277 -0.521 -11.700 1.00 54.03 C ATOM 414 O CYS A 29 -3.431 -0.379 -11.293 1.00 73.33 O ATOM 415 CB CYS A 29 -0.824 -0.030 -9.724 1.00 30.21 C ATOM 416 SG CYS A 29 0.327 -1.434 -9.568 1.00 11.31 S ATOM 0 H CYS A 29 -1.735 2.194 -10.353 1.00 23.13 H new ATOM 0 HA CYS A 29 -0.264 0.192 -11.787 1.00 4.21 H new ATOM 0 HB2 CYS A 29 -0.397 0.834 -9.216 1.00 30.21 H new ATOM 0 HB3 CYS A 29 -1.752 -0.276 -9.209 1.00 30.21 H new ATOM 421 N LEU A 30 -1.938 -1.427 -12.611 1.00 53.51 N ATOM 422 CA LEU A 30 -2.924 -2.327 -13.199 1.00 13.12 C ATOM 423 C LEU A 30 -2.313 -3.696 -13.479 1.00 43.11 C ATOM 424 O LEU A 30 -1.353 -3.814 -14.241 1.00 74.31 O ATOM 425 CB LEU A 30 -3.482 -1.730 -14.492 1.00 62.33 C ATOM 426 CG LEU A 30 -4.425 -0.538 -14.329 1.00 52.14 C ATOM 427 CD1 LEU A 30 -3.683 0.767 -14.572 1.00 2.03 C ATOM 428 CD2 LEU A 30 -5.611 -0.663 -15.275 1.00 43.23 C ATOM 0 H LEU A 30 -0.988 -1.558 -12.958 1.00 53.51 H new ATOM 0 HA LEU A 30 -3.737 -2.452 -12.484 1.00 13.12 H new ATOM 0 HB2 LEU A 30 -2.644 -1.422 -15.117 1.00 62.33 H new ATOM 0 HB3 LEU A 30 -4.011 -2.515 -15.032 1.00 62.33 H new ATOM 0 HG LEU A 30 -4.800 -0.534 -13.306 1.00 52.14 H new ATOM 0 HD11 LEU A 30 -4.370 1.604 -14.452 1.00 2.03 H new ATOM 0 HD12 LEU A 30 -2.868 0.861 -13.855 1.00 2.03 H new ATOM 0 HD13 LEU A 30 -3.278 0.772 -15.584 1.00 2.03 H new ATOM 0 HD21 LEU A 30 -6.272 0.194 -15.145 1.00 43.23 H new ATOM 0 HD22 LEU A 30 -5.254 -0.693 -16.304 1.00 43.23 H new ATOM 0 HD23 LEU A 30 -6.158 -1.580 -15.054 1.00 43.23 H new