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= -0.656 K(o=-0.66,f=-2) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -162:sc= -0.744 (180deg=-0.998) USER MOD Single : A 13 ASN : amide:sc= -2.97 K(o=-3,f=-5.7!) USER MOD Single : A 14 GLN : amide:sc= -0.697 K(o=-0.7,f=-2.7!) USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N ILE A 2 0.064 0.774 -2.696 1.00 13.20 N ATOM 12 CA ILE A 2 -0.874 0.403 -3.749 1.00 2.44 C ATOM 13 C ILE A 2 -1.378 -1.023 -3.558 1.00 14.00 C ATOM 14 O ILE A 2 -0.592 -1.949 -3.362 1.00 73.32 O ATOM 15 CB ILE A 2 -0.232 0.527 -5.143 1.00 71.22 C ATOM 16 CG1 ILE A 2 0.148 1.981 -5.427 1.00 5.44 C ATOM 17 CG2 ILE A 2 -1.181 0.004 -6.211 1.00 53.22 C ATOM 18 CD1 ILE A 2 -1.044 2.895 -5.599 1.00 54.51 C ATOM 0 HA ILE A 2 -1.714 1.094 -3.682 1.00 2.44 H new ATOM 0 HB ILE A 2 0.676 -0.076 -5.163 1.00 71.22 H new ATOM 0 HG12 ILE A 2 0.766 2.353 -4.609 1.00 5.44 H new ATOM 0 HG13 ILE A 2 0.758 2.019 -6.330 1.00 5.44 H new ATOM 0 HG21 ILE A 2 -0.713 0.098 -7.191 1.00 53.22 H new ATOM 0 HG22 ILE A 2 -1.406 -1.044 -6.016 1.00 53.22 H new ATOM 0 HG23 ILE A 2 -2.104 0.583 -6.192 1.00 53.22 H new ATOM 0 HD11 ILE A 2 -0.699 3.910 -5.798 1.00 54.51 H new ATOM 0 HD12 ILE A 2 -1.651 2.548 -6.435 1.00 54.51 H new ATOM 0 HD13 ILE A 2 -1.643 2.887 -4.688 1.00 54.51 H new ATOM 30 N ALA A 3 -2.695 -1.192 -3.618 1.00 52.04 N ATOM 31 CA ALA A 3 -3.305 -2.506 -3.456 1.00 40.14 C ATOM 32 C ALA A 3 -3.013 -3.399 -4.658 1.00 5.25 C ATOM 33 O ALA A 3 -2.671 -2.913 -5.736 1.00 61.04 O ATOM 34 CB ALA A 3 -4.806 -2.369 -3.251 1.00 74.30 C ATOM 0 H ALA A 3 -3.360 -0.435 -3.778 1.00 52.04 H new ATOM 0 HA ALA A 3 -2.870 -2.975 -2.574 1.00 40.14 H new ATOM 0 HB1 ALA A 3 -5.249 -3.358 -3.131 1.00 74.30 H new ATOM 0 HB2 ALA A 3 -4.998 -1.775 -2.358 1.00 74.30 H new ATOM 0 HB3 ALA A 3 -5.248 -1.876 -4.117 1.00 74.30 H new ATOM 40 N HIS A 4 -3.148 -4.707 -4.464 1.00 1.13 N ATOM 41 CA HIS A 4 -2.898 -5.668 -5.532 1.00 43.10 C ATOM 42 C HIS A 4 -3.686 -5.303 -6.787 1.00 23.15 C ATOM 43 O HIS A 4 -4.915 -5.234 -6.761 1.00 62.14 O ATOM 44 CB HIS A 4 -3.269 -7.079 -5.075 1.00 12.23 C ATOM 45 CG HIS A 4 -2.323 -7.650 -4.064 1.00 44.50 C ATOM 46 ND1 HIS A 4 -1.689 -6.883 -3.109 1.00 52.30 N ATOM 47 CD2 HIS A 4 -1.904 -8.921 -3.862 1.00 13.23 C ATOM 48 CE1 HIS A 4 -0.921 -7.657 -2.364 1.00 62.32 C ATOM 49 NE2 HIS A 4 -1.034 -8.899 -2.800 1.00 2.01 N ATOM 0 H HIS A 4 -3.429 -5.126 -3.577 1.00 1.13 H new ATOM 0 HA HIS A 4 -1.835 -5.640 -5.771 1.00 43.10 H new ATOM 0 HB2 HIS A 4 -4.273 -7.062 -4.652 1.00 12.23 H new ATOM 0 HB3 HIS A 4 -3.300 -7.737 -5.944 1.00 12.23 H new ATOM 0 HD2 HIS A 4 -2.199 -9.791 -4.430 1.00 13.23 H new ATOM 0 HE1 HIS A 4 -0.305 -7.330 -1.539 1.00 62.32 H new ATOM 0 HE2 HIS A 4 -0.553 -9.710 -2.411 1.00 2.01 H new ATOM 57 N TYR A 5 -2.971 -5.070 -7.881 1.00 45.33 N ATOM 58 CA TYR A 5 -3.603 -4.709 -9.145 1.00 3.34 C ATOM 59 C TYR A 5 -4.530 -3.510 -8.967 1.00 22.11 C ATOM 60 O TYR A 5 -5.564 -3.408 -9.625 1.00 34.23 O ATOM 61 CB TYR A 5 -4.388 -5.896 -9.704 1.00 23.30 C ATOM 62 CG TYR A 5 -3.800 -7.239 -9.333 1.00 34.23 C ATOM 63 CD1 TYR A 5 -2.560 -7.635 -9.817 1.00 44.45 C ATOM 64 CD2 TYR A 5 -4.486 -8.113 -8.498 1.00 53.03 C ATOM 65 CE1 TYR A 5 -2.019 -8.861 -9.482 1.00 12.14 C ATOM 66 CE2 TYR A 5 -3.953 -9.340 -8.156 1.00 30.50 C ATOM 67 CZ TYR A 5 -2.719 -9.710 -8.650 1.00 55.03 C ATOM 68 OH TYR A 5 -2.185 -10.932 -8.313 1.00 35.52 O ATOM 0 H TYR A 5 -1.953 -5.124 -7.919 1.00 45.33 H new ATOM 0 HA TYR A 5 -2.818 -4.437 -9.850 1.00 3.34 H new ATOM 0 HB2 TYR A 5 -5.415 -5.845 -9.341 1.00 23.30 H new ATOM 0 HB3 TYR A 5 -4.430 -5.814 -10.790 1.00 23.30 H new ATOM 0 HD1 TYR A 5 -2.009 -6.972 -10.467 1.00 44.45 H new ATOM 0 HD2 TYR A 5 -5.453 -7.828 -8.110 1.00 53.03 H new ATOM 0 HE1 TYR A 5 -1.054 -9.153 -9.869 1.00 12.14 H new ATOM 0 HE2 TYR A 5 -4.499 -10.007 -7.505 1.00 30.50 H new ATOM 0 HH TYR A 5 -2.804 -11.407 -7.720 1.00 35.52 H new ATOM 78 N GLY A 6 -4.149 -2.603 -8.072 1.00 34.42 N ATOM 79 CA GLY A 6 -4.956 -1.423 -7.823 1.00 31.02 C ATOM 80 C GLY A 6 -4.422 -0.195 -8.534 1.00 75.41 C ATOM 81 O GLY A 6 -3.225 -0.094 -8.800 1.00 5.33 O ATOM 0 H GLY A 6 -3.296 -2.665 -7.515 1.00 34.42 H new ATOM 0 HA2 GLY A 6 -5.979 -1.611 -8.148 1.00 31.02 H new ATOM 0 HA3 GLY A 6 -4.992 -1.231 -6.751 1.00 31.02 H new ATOM 85 N LYS A 7 -5.313 0.740 -8.846 1.00 33.14 N ATOM 86 CA LYS A 7 -4.927 1.967 -9.531 1.00 42.32 C ATOM 87 C LYS A 7 -3.783 2.662 -8.799 1.00 53.42 C ATOM 88 O LYS A 7 -3.630 2.518 -7.586 1.00 35.01 O ATOM 89 CB LYS A 7 -6.125 2.913 -9.642 1.00 60.22 C ATOM 90 CG LYS A 7 -6.603 3.124 -11.068 1.00 42.34 C ATOM 91 CD LYS A 7 -6.490 4.581 -11.484 1.00 41.50 C ATOM 92 CE LYS A 7 -5.049 5.067 -11.428 1.00 75.02 C ATOM 93 NZ LYS A 7 -4.937 6.511 -11.774 1.00 51.00 N ATOM 0 H LYS A 7 -6.309 0.671 -8.635 1.00 33.14 H new ATOM 0 HA LYS A 7 -4.587 1.703 -10.532 1.00 42.32 H new ATOM 0 HB2 LYS A 7 -6.947 2.516 -9.047 1.00 60.22 H new ATOM 0 HB3 LYS A 7 -5.857 3.878 -9.211 1.00 60.22 H new ATOM 0 HG2 LYS A 7 -6.015 2.505 -11.745 1.00 42.34 H new ATOM 0 HG3 LYS A 7 -7.639 2.798 -11.157 1.00 42.34 H new ATOM 0 HD2 LYS A 7 -6.877 4.703 -12.496 1.00 41.50 H new ATOM 0 HD3 LYS A 7 -7.108 5.196 -10.830 1.00 41.50 H new ATOM 0 HE2 LYS A 7 -4.648 4.901 -10.428 1.00 75.02 H new ATOM 0 HE3 LYS A 7 -4.441 4.480 -12.116 1.00 75.02 H new ATOM 0 HZ1 LYS A 7 -3.952 6.733 -12.023 1.00 51.00 H new ATOM 0 HZ2 LYS A 7 -5.555 6.723 -12.583 1.00 51.00 H new ATOM 0 HZ3 LYS A 7 -5.226 7.087 -10.958 1.00 51.00 H new ATOM 107 N CYS A 8 -2.983 3.418 -9.544 1.00 0.25 N ATOM 108 CA CYS A 8 -1.854 4.137 -8.966 1.00 1.03 C ATOM 109 C CYS A 8 -2.040 5.645 -9.106 1.00 43.14 C ATOM 110 O CYS A 8 -2.871 6.108 -9.888 1.00 1.45 O ATOM 111 CB CYS A 8 -0.550 3.708 -9.641 1.00 23.33 C ATOM 112 SG CYS A 8 -0.393 1.908 -9.878 1.00 41.45 S ATOM 0 H CYS A 8 -3.096 3.548 -10.549 1.00 0.25 H new ATOM 0 HA CYS A 8 -1.804 3.892 -7.905 1.00 1.03 H new ATOM 0 HB2 CYS A 8 -0.477 4.199 -10.611 1.00 23.33 H new ATOM 0 HB3 CYS A 8 0.290 4.059 -9.042 1.00 23.33 H new ATOM 117 N ASP A 9 -1.260 6.405 -8.345 1.00 72.01 N ATOM 118 CA ASP A 9 -1.337 7.861 -8.385 1.00 71.32 C ATOM 119 C ASP A 9 -1.033 8.383 -9.786 1.00 73.41 C ATOM 120 O ASP A 9 -1.331 9.531 -10.110 1.00 13.53 O ATOM 121 CB ASP A 9 -0.363 8.472 -7.377 1.00 44.23 C ATOM 122 CG ASP A 9 -1.047 8.890 -6.090 1.00 62.45 C ATOM 123 OD1 ASP A 9 -1.708 9.949 -6.086 1.00 53.14 O ATOM 124 OD2 ASP A 9 -0.922 8.156 -5.088 1.00 4.44 O ATOM 0 H ASP A 9 -0.567 6.037 -7.693 1.00 72.01 H new ATOM 0 HA ASP A 9 -2.353 8.154 -8.120 1.00 71.32 H new ATOM 0 HB2 ASP A 9 0.421 7.750 -7.150 1.00 44.23 H new ATOM 0 HB3 ASP A 9 0.122 9.339 -7.825 1.00 44.23 H new ATOM 129 N GLY A 10 -0.437 7.530 -10.614 1.00 20.43 N ATOM 130 CA GLY A 10 -0.102 7.923 -11.970 1.00 4.34 C ATOM 131 C GLY A 10 1.390 8.105 -12.168 1.00 41.04 C ATOM 132 O GLY A 10 2.097 7.157 -12.510 1.00 64.22 O ATOM 0 H GLY A 10 -0.180 6.574 -10.369 1.00 20.43 H new ATOM 0 HA2 GLY A 10 -0.468 7.168 -12.665 1.00 4.34 H new ATOM 0 HA3 GLY A 10 -0.614 8.854 -12.212 1.00 4.34 H new ATOM 136 N ILE A 11 1.869 9.326 -11.956 1.00 23.03 N ATOM 137 CA ILE A 11 3.286 9.628 -12.114 1.00 43.23 C ATOM 138 C ILE A 11 4.139 8.771 -11.184 1.00 53.44 C ATOM 139 O ILE A 11 5.338 8.601 -11.406 1.00 72.14 O ATOM 140 CB ILE A 11 3.579 11.115 -11.837 1.00 24.52 C ATOM 141 CG1 ILE A 11 3.016 11.522 -10.474 1.00 2.12 C ATOM 142 CG2 ILE A 11 2.995 11.985 -12.939 1.00 75.54 C ATOM 143 CD1 ILE A 11 4.065 12.052 -9.521 1.00 34.44 C ATOM 0 H ILE A 11 1.297 10.122 -11.674 1.00 23.03 H new ATOM 0 HA ILE A 11 3.543 9.402 -13.149 1.00 43.23 H new ATOM 0 HB ILE A 11 4.659 11.261 -11.821 1.00 24.52 H new ATOM 0 HG12 ILE A 11 2.250 12.284 -10.619 1.00 2.12 H new ATOM 0 HG13 ILE A 11 2.526 10.660 -10.020 1.00 2.12 H new ATOM 0 HG21 ILE A 11 3.211 13.032 -12.728 1.00 75.54 H new ATOM 0 HG22 ILE A 11 3.439 11.708 -13.895 1.00 75.54 H new ATOM 0 HG23 ILE A 11 1.916 11.839 -12.985 1.00 75.54 H new ATOM 0 HD11 ILE A 11 3.595 12.321 -8.575 1.00 34.44 H new ATOM 0 HD12 ILE A 11 4.819 11.284 -9.346 1.00 34.44 H new ATOM 0 HD13 ILE A 11 4.538 12.933 -9.954 1.00 34.44 H new ATOM 155 N ILE A 12 3.511 8.233 -10.144 1.00 43.30 N ATOM 156 CA ILE A 12 4.212 7.391 -9.182 1.00 53.41 C ATOM 157 C ILE A 12 3.971 5.913 -9.468 1.00 1.01 C ATOM 158 O ILE A 12 2.909 5.375 -9.158 1.00 10.44 O ATOM 159 CB ILE A 12 3.774 7.702 -7.739 1.00 34.34 C ATOM 160 CG1 ILE A 12 3.899 9.200 -7.455 1.00 62.02 C ATOM 161 CG2 ILE A 12 4.604 6.898 -6.749 1.00 2.42 C ATOM 162 CD1 ILE A 12 3.377 9.603 -6.094 1.00 5.32 C ATOM 0 H ILE A 12 2.519 8.365 -9.946 1.00 43.30 H new ATOM 0 HA ILE A 12 5.275 7.610 -9.285 1.00 53.41 H new ATOM 0 HB ILE A 12 2.728 7.417 -7.623 1.00 34.34 H new ATOM 0 HG12 ILE A 12 4.947 9.490 -7.534 1.00 62.02 H new ATOM 0 HG13 ILE A 12 3.357 9.753 -8.222 1.00 62.02 H new ATOM 0 HG21 ILE A 12 4.283 7.129 -5.733 1.00 2.42 H new ATOM 0 HG22 ILE A 12 4.468 5.834 -6.940 1.00 2.42 H new ATOM 0 HG23 ILE A 12 5.657 7.155 -6.864 1.00 2.42 H new ATOM 0 HD11 ILE A 12 3.498 10.678 -5.962 1.00 5.32 H new ATOM 0 HD12 ILE A 12 2.321 9.344 -6.018 1.00 5.32 H new ATOM 0 HD13 ILE A 12 3.936 9.077 -5.320 1.00 5.32 H new ATOM 174 N ASN A 13 4.966 5.261 -10.060 1.00 63.21 N ATOM 175 CA ASN A 13 4.864 3.843 -10.387 1.00 15.23 C ATOM 176 C ASN A 13 5.365 2.981 -9.232 1.00 14.10 C ATOM 177 O ASN A 13 5.893 1.890 -9.444 1.00 33.13 O ATOM 178 CB ASN A 13 5.662 3.531 -11.654 1.00 54.43 C ATOM 179 CG ASN A 13 5.118 4.253 -12.872 1.00 52.31 C ATOM 180 OD1 ASN A 13 4.600 3.629 -13.798 1.00 61.40 O ATOM 181 ND2 ASN A 13 5.234 5.576 -12.876 1.00 55.21 N ATOM 0 H ASN A 13 5.852 5.692 -10.323 1.00 63.21 H new ATOM 0 HA ASN A 13 3.813 3.611 -10.561 1.00 15.23 H new ATOM 0 HB2 ASN A 13 6.704 3.813 -11.503 1.00 54.43 H new ATOM 0 HB3 ASN A 13 5.646 2.456 -11.835 1.00 54.43 H new ATOM 0 HD21 ASN A 13 4.886 6.116 -13.668 1.00 55.21 H new ATOM 0 HD22 ASN A 13 5.671 6.052 -12.087 1.00 55.21 H new ATOM 188 N GLN A 14 5.194 3.479 -8.012 1.00 3.24 N ATOM 189 CA GLN A 14 5.629 2.754 -6.824 1.00 4.44 C ATOM 190 C GLN A 14 4.603 1.700 -6.422 1.00 54.54 C ATOM 191 O GLN A 14 3.922 1.837 -5.405 1.00 42.02 O ATOM 192 CB GLN A 14 5.861 3.725 -5.664 1.00 41.14 C ATOM 193 CG GLN A 14 7.283 4.258 -5.592 1.00 51.21 C ATOM 194 CD GLN A 14 7.814 4.690 -6.945 1.00 13.11 C ATOM 195 OE1 GLN A 14 7.620 5.831 -7.365 1.00 44.30 O ATOM 196 NE2 GLN A 14 8.488 3.778 -7.635 1.00 74.34 N ATOM 0 H GLN A 14 4.758 4.381 -7.820 1.00 3.24 H new ATOM 0 HA GLN A 14 6.566 2.250 -7.061 1.00 4.44 H new ATOM 0 HB2 GLN A 14 5.172 4.564 -5.760 1.00 41.14 H new ATOM 0 HB3 GLN A 14 5.622 3.222 -4.727 1.00 41.14 H new ATOM 0 HG2 GLN A 14 7.315 5.105 -4.906 1.00 51.21 H new ATOM 0 HG3 GLN A 14 7.935 3.488 -5.179 1.00 51.21 H new ATOM 0 HE21 GLN A 14 8.625 2.844 -7.248 1.00 74.34 H new ATOM 0 HE22 GLN A 14 8.869 4.011 -8.552 1.00 74.34 H new ATOM 205 N CYS A 15 4.495 0.649 -7.228 1.00 43.31 N ATOM 206 CA CYS A 15 3.551 -0.428 -6.958 1.00 61.34 C ATOM 207 C CYS A 15 4.283 -1.703 -6.549 1.00 60.21 C ATOM 208 O CYS A 15 4.865 -2.394 -7.386 1.00 33.31 O ATOM 209 CB CYS A 15 2.686 -0.697 -8.191 1.00 62.25 C ATOM 210 SG CYS A 15 1.216 -1.721 -7.860 1.00 2.23 S ATOM 0 H CYS A 15 5.050 0.521 -8.074 1.00 43.31 H new ATOM 0 HA CYS A 15 2.910 -0.117 -6.133 1.00 61.34 H new ATOM 0 HB2 CYS A 15 2.364 0.256 -8.611 1.00 62.25 H new ATOM 0 HB3 CYS A 15 3.295 -1.190 -8.949 1.00 62.25 H new ATOM 215 N CYS A 16 4.250 -2.009 -5.256 1.00 54.33 N ATOM 216 CA CYS A 16 4.909 -3.200 -4.734 1.00 40.52 C ATOM 217 C CYS A 16 4.602 -4.416 -5.603 1.00 24.11 C ATOM 218 O CYS A 16 5.454 -4.881 -6.361 1.00 54.55 O ATOM 219 CB CYS A 16 4.466 -3.463 -3.294 1.00 21.13 C ATOM 220 SG CYS A 16 5.244 -2.366 -2.064 1.00 75.33 S ATOM 0 H CYS A 16 3.773 -1.448 -4.550 1.00 54.33 H new ATOM 0 HA CYS A 16 5.985 -3.027 -4.750 1.00 40.52 H new ATOM 0 HB2 CYS A 16 3.384 -3.351 -3.232 1.00 21.13 H new ATOM 0 HB3 CYS A 16 4.694 -4.498 -3.038 1.00 21.13 H new ATOM 0 HG CYS A 16 4.805 -2.664 -0.877 1.00 75.33 H new ATOM 225 N ASP A 17 3.382 -4.927 -5.486 1.00 54.32 N ATOM 226 CA ASP A 17 2.961 -6.088 -6.261 1.00 64.33 C ATOM 227 C ASP A 17 1.847 -5.718 -7.235 1.00 13.34 C ATOM 228 O ASP A 17 1.173 -4.698 -7.086 1.00 41.22 O ATOM 229 CB ASP A 17 2.491 -7.207 -5.330 1.00 1.41 C ATOM 230 CG ASP A 17 0.980 -7.323 -5.282 1.00 23.20 C ATOM 231 OD1 ASP A 17 0.317 -6.312 -4.971 1.00 42.03 O ATOM 232 OD2 ASP A 17 0.461 -8.426 -5.554 1.00 61.14 O ATOM 0 H ASP A 17 2.666 -4.555 -4.861 1.00 54.32 H new ATOM 0 HA ASP A 17 3.818 -6.440 -6.835 1.00 64.33 H new ATOM 0 HB2 ASP A 17 2.915 -8.155 -5.662 1.00 1.41 H new ATOM 0 HB3 ASP A 17 2.871 -7.023 -4.325 1.00 1.41 H new ATOM 237 N PRO A 18 1.647 -6.564 -8.256 1.00 11.10 N ATOM 238 CA PRO A 18 2.443 -7.781 -8.443 1.00 51.52 C ATOM 239 C PRO A 18 3.881 -7.476 -8.849 1.00 11.22 C ATOM 240 O PRO A 18 4.826 -8.013 -8.271 1.00 13.24 O ATOM 241 CB PRO A 18 1.712 -8.512 -9.572 1.00 64.01 C ATOM 242 CG PRO A 18 1.007 -7.438 -10.325 1.00 53.32 C ATOM 243 CD PRO A 18 0.629 -6.398 -9.307 1.00 10.21 C ATOM 0 HA PRO A 18 2.524 -8.361 -7.524 1.00 51.52 H new ATOM 0 HB2 PRO A 18 2.411 -9.051 -10.212 1.00 64.01 H new ATOM 0 HB3 PRO A 18 1.009 -9.246 -9.178 1.00 64.01 H new ATOM 0 HG2 PRO A 18 1.651 -7.014 -11.095 1.00 53.32 H new ATOM 0 HG3 PRO A 18 0.124 -7.830 -10.829 1.00 53.32 H new ATOM 0 HD2 PRO A 18 0.649 -5.394 -9.731 1.00 10.21 H new ATOM 0 HD3 PRO A 18 -0.377 -6.560 -8.921 1.00 10.21 H new ATOM 251 N TRP A 19 4.039 -6.612 -9.845 1.00 10.43 N ATOM 252 CA TRP A 19 5.363 -6.235 -10.327 1.00 21.40 C ATOM 253 C TRP A 19 5.510 -4.719 -10.388 1.00 33.01 C ATOM 254 O TRP A 19 5.887 -4.082 -9.404 1.00 11.35 O ATOM 255 CB TRP A 19 5.616 -6.841 -11.709 1.00 1.53 C ATOM 256 CG TRP A 19 5.873 -8.317 -11.673 1.00 1.33 C ATOM 257 CD1 TRP A 19 5.086 -9.299 -12.203 1.00 42.22 C ATOM 258 CD2 TRP A 19 6.993 -8.977 -11.073 1.00 32.22 C ATOM 259 NE1 TRP A 19 5.649 -10.530 -11.969 1.00 63.11 N ATOM 260 CE2 TRP A 19 6.820 -10.360 -11.278 1.00 52.03 C ATOM 261 CE3 TRP A 19 8.126 -8.535 -10.384 1.00 75.21 C ATOM 262 CZ2 TRP A 19 7.737 -11.301 -10.818 1.00 60.01 C ATOM 263 CZ3 TRP A 19 9.035 -9.470 -9.928 1.00 33.42 C ATOM 264 CH2 TRP A 19 8.837 -10.840 -10.147 1.00 32.22 C ATOM 0 H TRP A 19 3.267 -6.159 -10.335 1.00 10.43 H new ATOM 0 HA TRP A 19 6.102 -6.624 -9.626 1.00 21.40 H new ATOM 0 HB2 TRP A 19 4.754 -6.645 -12.347 1.00 1.53 H new ATOM 0 HB3 TRP A 19 6.471 -6.342 -12.166 1.00 1.53 H new ATOM 0 HD1 TRP A 19 4.157 -9.132 -12.729 1.00 42.22 H new ATOM 0 HE1 TRP A 19 5.259 -11.426 -12.262 1.00 63.11 H new ATOM 0 HE3 TRP A 19 8.288 -7.481 -10.211 1.00 75.21 H new ATOM 0 HZ2 TRP A 19 7.586 -12.357 -10.985 1.00 60.01 H new ATOM 0 HZ3 TRP A 19 9.913 -9.140 -9.394 1.00 33.42 H new ATOM 0 HH2 TRP A 19 9.567 -11.546 -9.779 1.00 32.22 H new ATOM 275 N LEU A 20 5.210 -4.146 -11.548 1.00 75.12 N ATOM 276 CA LEU A 20 5.308 -2.703 -11.737 1.00 12.10 C ATOM 277 C LEU A 20 3.978 -2.124 -12.209 1.00 41.23 C ATOM 278 O LEU A 20 3.109 -2.850 -12.692 1.00 35.14 O ATOM 279 CB LEU A 20 6.408 -2.375 -12.748 1.00 11.31 C ATOM 280 CG LEU A 20 6.429 -3.227 -14.017 1.00 63.20 C ATOM 281 CD1 LEU A 20 6.995 -2.433 -15.184 1.00 61.11 C ATOM 282 CD2 LEU A 20 7.237 -4.497 -13.793 1.00 33.54 C ATOM 0 H LEU A 20 4.897 -4.659 -12.372 1.00 75.12 H new ATOM 0 HA LEU A 20 5.559 -2.252 -10.777 1.00 12.10 H new ATOM 0 HB2 LEU A 20 6.307 -1.329 -13.038 1.00 11.31 H new ATOM 0 HB3 LEU A 20 7.373 -2.476 -12.251 1.00 11.31 H new ATOM 0 HG LEU A 20 5.404 -3.509 -14.259 1.00 63.20 H new ATOM 0 HD11 LEU A 20 7.002 -3.056 -16.078 1.00 61.11 H new ATOM 0 HD12 LEU A 20 6.376 -1.553 -15.360 1.00 61.11 H new ATOM 0 HD13 LEU A 20 8.013 -2.120 -14.952 1.00 61.11 H new ATOM 0 HD21 LEU A 20 7.241 -5.091 -14.707 1.00 33.54 H new ATOM 0 HD22 LEU A 20 8.261 -4.235 -13.526 1.00 33.54 H new ATOM 0 HD23 LEU A 20 6.789 -5.076 -12.986 1.00 33.54 H new ATOM 294 N CYS A 21 3.827 -0.811 -12.069 1.00 44.04 N ATOM 295 CA CYS A 21 2.605 -0.133 -12.483 1.00 50.30 C ATOM 296 C CYS A 21 2.732 0.396 -13.909 1.00 31.30 C ATOM 297 O CYS A 21 3.402 1.400 -14.154 1.00 72.44 O ATOM 298 CB CYS A 21 2.287 1.019 -11.527 1.00 64.11 C ATOM 299 SG CYS A 21 0.562 1.598 -11.608 1.00 21.24 S ATOM 0 H CYS A 21 4.537 -0.195 -11.672 1.00 44.04 H new ATOM 0 HA CYS A 21 1.790 -0.857 -12.454 1.00 50.30 H new ATOM 0 HB2 CYS A 21 2.505 0.701 -10.507 1.00 64.11 H new ATOM 0 HB3 CYS A 21 2.950 1.855 -11.749 1.00 64.11 H new ATOM 304 N THR A 22 2.083 -0.287 -14.847 1.00 64.33 N ATOM 305 CA THR A 22 2.124 0.112 -16.248 1.00 72.45 C ATOM 306 C THR A 22 0.753 -0.030 -16.900 1.00 50.31 C ATOM 307 O THR A 22 0.078 -1.051 -16.767 1.00 12.44 O ATOM 308 CB THR A 22 3.145 -0.725 -17.042 1.00 23.24 C ATOM 309 OG1 THR A 22 4.464 -0.203 -16.845 1.00 62.21 O ATOM 310 CG2 THR A 22 2.810 -0.724 -18.525 1.00 71.44 C ATOM 0 H THR A 22 1.523 -1.119 -14.661 1.00 64.33 H new ATOM 0 HA THR A 22 2.428 1.158 -16.269 1.00 72.45 H new ATOM 0 HB THR A 22 3.102 -1.751 -16.678 1.00 23.24 H new ATOM 0 HG1 THR A 22 5.108 -0.741 -17.351 1.00 62.21 H new ATOM 0 HG21 THR A 22 3.545 -1.321 -19.064 1.00 71.44 H new ATOM 0 HG22 THR A 22 1.817 -1.149 -18.674 1.00 71.44 H new ATOM 0 HG23 THR A 22 2.827 0.299 -18.901 1.00 71.44 H new ATOM 318 N PRO A 23 0.330 1.018 -17.623 1.00 72.32 N ATOM 319 CA PRO A 23 1.125 2.238 -17.789 1.00 14.34 C ATOM 320 C PRO A 23 1.224 3.044 -16.498 1.00 43.52 C ATOM 321 O PRO A 23 0.553 2.759 -15.506 1.00 65.20 O ATOM 322 CB PRO A 23 0.352 3.023 -18.851 1.00 51.53 C ATOM 323 CG PRO A 23 -1.052 2.538 -18.735 1.00 64.54 C ATOM 324 CD PRO A 23 -0.957 1.091 -18.335 1.00 14.34 C ATOM 0 HA PRO A 23 2.156 2.019 -18.068 1.00 14.34 H new ATOM 0 HB2 PRO A 23 0.416 4.097 -18.674 1.00 51.53 H new ATOM 0 HB3 PRO A 23 0.753 2.840 -19.848 1.00 51.53 H new ATOM 0 HG2 PRO A 23 -1.604 3.113 -17.992 1.00 64.54 H new ATOM 0 HG3 PRO A 23 -1.582 2.648 -19.681 1.00 64.54 H new ATOM 0 HD2 PRO A 23 -1.788 0.796 -17.694 1.00 14.34 H new ATOM 0 HD3 PRO A 23 -0.974 0.432 -19.203 1.00 14.34 H new ATOM 332 N PRO A 24 2.081 4.077 -16.509 1.00 75.10 N ATOM 333 CA PRO A 24 2.287 4.946 -15.347 1.00 1.30 C ATOM 334 C PRO A 24 1.076 5.827 -15.059 1.00 71.03 C ATOM 335 O PRO A 24 0.227 5.482 -14.237 1.00 22.43 O ATOM 336 CB PRO A 24 3.487 5.804 -15.755 1.00 4.23 C ATOM 337 CG PRO A 24 3.457 5.815 -17.244 1.00 72.11 C ATOM 338 CD PRO A 24 2.913 4.475 -17.657 1.00 14.32 C ATOM 0 HA PRO A 24 2.445 4.373 -14.433 1.00 1.30 H new ATOM 0 HB2 PRO A 24 3.408 6.813 -15.350 1.00 4.23 H new ATOM 0 HB3 PRO A 24 4.420 5.383 -15.381 1.00 4.23 H new ATOM 0 HG2 PRO A 24 2.827 6.623 -17.616 1.00 72.11 H new ATOM 0 HG3 PRO A 24 4.455 5.974 -17.653 1.00 72.11 H new ATOM 0 HD2 PRO A 24 2.327 4.544 -18.573 1.00 14.32 H new ATOM 0 HD3 PRO A 24 3.712 3.757 -17.843 1.00 14.32 H new ATOM 346 N ILE A 25 1.002 6.965 -15.742 1.00 21.43 N ATOM 347 CA ILE A 25 -0.106 7.893 -15.560 1.00 15.41 C ATOM 348 C ILE A 25 -1.440 7.228 -15.885 1.00 43.40 C ATOM 349 O ILE A 25 -1.763 7.001 -17.051 1.00 71.22 O ATOM 350 CB ILE A 25 0.058 9.146 -16.441 1.00 20.21 C ATOM 351 CG1 ILE A 25 1.506 9.639 -16.399 1.00 71.23 C ATOM 352 CG2 ILE A 25 -0.894 10.242 -15.986 1.00 43.10 C ATOM 353 CD1 ILE A 25 1.702 10.992 -17.045 1.00 43.34 C ATOM 0 H ILE A 25 1.696 7.266 -16.426 1.00 21.43 H new ATOM 0 HA ILE A 25 -0.098 8.192 -14.512 1.00 15.41 H new ATOM 0 HB ILE A 25 -0.187 8.883 -17.470 1.00 20.21 H new ATOM 0 HG12 ILE A 25 1.834 9.690 -15.361 1.00 71.23 H new ATOM 0 HG13 ILE A 25 2.144 8.911 -16.899 1.00 71.23 H new ATOM 0 HG21 ILE A 25 -0.766 11.121 -16.618 1.00 43.10 H new ATOM 0 HG22 ILE A 25 -1.921 9.886 -16.063 1.00 43.10 H new ATOM 0 HG23 ILE A 25 -0.677 10.505 -14.951 1.00 43.10 H new ATOM 0 HD11 ILE A 25 2.752 11.278 -16.979 1.00 43.34 H new ATOM 0 HD12 ILE A 25 1.405 10.941 -18.093 1.00 43.34 H new ATOM 0 HD13 ILE A 25 1.091 11.733 -16.530 1.00 43.34 H new ATOM 365 N ILE A 26 -2.210 6.921 -14.847 1.00 21.01 N ATOM 366 CA ILE A 26 -3.510 6.285 -15.022 1.00 64.05 C ATOM 367 C ILE A 26 -3.358 4.859 -15.542 1.00 13.15 C ATOM 368 O ILE A 26 -3.425 4.615 -16.745 1.00 53.14 O ATOM 369 CB ILE A 26 -4.399 7.082 -15.995 1.00 34.50 C ATOM 370 CG1 ILE A 26 -4.347 8.574 -15.663 1.00 2.14 C ATOM 371 CG2 ILE A 26 -5.832 6.571 -15.941 1.00 43.50 C ATOM 372 CD1 ILE A 26 -4.731 8.889 -14.234 1.00 33.12 C ATOM 0 H ILE A 26 -1.956 7.102 -13.876 1.00 21.01 H new ATOM 0 HA ILE A 26 -3.986 6.263 -14.042 1.00 64.05 H new ATOM 0 HB ILE A 26 -4.021 6.942 -17.008 1.00 34.50 H new ATOM 0 HG12 ILE A 26 -3.339 8.945 -15.850 1.00 2.14 H new ATOM 0 HG13 ILE A 26 -5.014 9.111 -16.337 1.00 2.14 H new ATOM 0 HG21 ILE A 26 -6.449 7.144 -16.634 1.00 43.50 H new ATOM 0 HG22 ILE A 26 -5.854 5.518 -16.221 1.00 43.50 H new ATOM 0 HG23 ILE A 26 -6.221 6.685 -14.929 1.00 43.50 H new ATOM 0 HD11 ILE A 26 -4.672 9.965 -14.070 1.00 33.12 H new ATOM 0 HD12 ILE A 26 -5.750 8.549 -14.048 1.00 33.12 H new ATOM 0 HD13 ILE A 26 -4.049 8.380 -13.553 1.00 33.12 H new ATOM 384 N GLY A 27 -3.155 3.919 -14.623 1.00 52.12 N ATOM 385 CA GLY A 27 -2.999 2.528 -15.007 1.00 54.32 C ATOM 386 C GLY A 27 -3.003 1.594 -13.814 1.00 22.50 C ATOM 387 O GLY A 27 -3.164 2.030 -12.674 1.00 41.52 O ATOM 0 H GLY A 27 -3.096 4.096 -13.620 1.00 52.12 H new ATOM 0 HA2 GLY A 27 -3.805 2.249 -15.686 1.00 54.32 H new ATOM 0 HA3 GLY A 27 -2.065 2.408 -15.555 1.00 54.32 H new ATOM 391 N PHE A 28 -2.826 0.303 -14.075 1.00 74.52 N ATOM 392 CA PHE A 28 -2.812 -0.697 -13.014 1.00 35.33 C ATOM 393 C PHE A 28 -1.592 -1.605 -13.137 1.00 50.23 C ATOM 394 O PHE A 28 -1.228 -2.029 -14.235 1.00 2.34 O ATOM 395 CB PHE A 28 -4.092 -1.536 -13.057 1.00 2.52 C ATOM 396 CG PHE A 28 -5.319 -0.739 -13.397 1.00 31.14 C ATOM 397 CD1 PHE A 28 -5.653 -0.485 -14.717 1.00 61.52 C ATOM 398 CD2 PHE A 28 -6.139 -0.244 -12.395 1.00 43.43 C ATOM 399 CE1 PHE A 28 -6.782 0.247 -15.033 1.00 61.24 C ATOM 400 CE2 PHE A 28 -7.269 0.489 -12.705 1.00 60.24 C ATOM 401 CZ PHE A 28 -7.590 0.735 -14.026 1.00 13.41 C ATOM 0 H PHE A 28 -2.690 -0.075 -15.013 1.00 74.52 H new ATOM 0 HA PHE A 28 -2.759 -0.175 -12.059 1.00 35.33 H new ATOM 0 HB2 PHE A 28 -3.971 -2.332 -13.791 1.00 2.52 H new ATOM 0 HB3 PHE A 28 -4.236 -2.015 -12.088 1.00 2.52 H new ATOM 0 HD1 PHE A 28 -5.024 -0.863 -15.509 1.00 61.52 H new ATOM 0 HD2 PHE A 28 -5.892 -0.433 -11.361 1.00 43.43 H new ATOM 0 HE1 PHE A 28 -7.032 0.437 -16.066 1.00 61.24 H new ATOM 0 HE2 PHE A 28 -7.900 0.869 -11.915 1.00 60.24 H new ATOM 0 HZ PHE A 28 -8.472 1.308 -14.270 1.00 13.41 H new ATOM 411 N CYS A 29 -0.964 -1.899 -12.004 1.00 44.40 N ATOM 412 CA CYS A 29 0.217 -2.754 -11.983 1.00 75.41 C ATOM 413 C CYS A 29 -0.175 -4.224 -12.111 1.00 2.21 C ATOM 414 O CYS A 29 -1.033 -4.715 -11.377 1.00 32.42 O ATOM 415 CB CYS A 29 1.008 -2.536 -10.692 1.00 34.42 C ATOM 416 SG CYS A 29 0.018 -2.722 -9.173 1.00 41.55 S ATOM 0 H CYS A 29 -1.253 -1.558 -11.087 1.00 44.40 H new ATOM 0 HA CYS A 29 0.844 -2.487 -12.834 1.00 75.41 H new ATOM 0 HB2 CYS A 29 1.836 -3.244 -10.662 1.00 34.42 H new ATOM 0 HB3 CYS A 29 1.443 -1.537 -10.709 1.00 34.42 H new ATOM 421 N LEU A 30 0.460 -4.920 -13.047 1.00 42.02 N ATOM 422 CA LEU A 30 0.180 -6.334 -13.272 1.00 14.21 C ATOM 423 C LEU A 30 1.467 -7.111 -13.528 1.00 40.54 C ATOM 424 O LEU A 30 2.495 -6.530 -13.878 1.00 73.42 O ATOM 425 CB LEU A 30 -0.776 -6.503 -14.455 1.00 3.24 C ATOM 426 CG LEU A 30 -0.545 -5.568 -15.643 1.00 24.43 C ATOM 427 CD1 LEU A 30 0.808 -5.842 -16.282 1.00 72.21 C ATOM 428 CD2 LEU A 30 -1.661 -5.720 -16.666 1.00 21.52 C ATOM 0 H LEU A 30 1.173 -4.528 -13.663 1.00 42.02 H new ATOM 0 HA LEU A 30 -0.290 -6.733 -12.373 1.00 14.21 H new ATOM 0 HB2 LEU A 30 -0.706 -7.532 -14.809 1.00 3.24 H new ATOM 0 HB3 LEU A 30 -1.795 -6.358 -14.097 1.00 3.24 H new ATOM 0 HG LEU A 30 -0.551 -4.541 -15.279 1.00 24.43 H new ATOM 0 HD11 LEU A 30 0.955 -5.168 -17.126 1.00 72.21 H new ATOM 0 HD12 LEU A 30 1.597 -5.681 -15.547 1.00 72.21 H new ATOM 0 HD13 LEU A 30 0.843 -6.874 -16.632 1.00 72.21 H new ATOM 0 HD21 LEU A 30 -1.480 -5.047 -17.504 1.00 21.52 H new ATOM 0 HD22 LEU A 30 -1.687 -6.749 -17.025 1.00 21.52 H new ATOM 0 HD23 LEU A 30 -2.616 -5.473 -16.202 1.00 21.52 H new