USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=4 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+ -155:sc= 0.527 (180deg=0.09) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.0047) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -166:sc= -0.6 (180deg=-0.926) USER MOD Single : A 13 ASN : amide:sc= -3.35! K(o=-3.3!,f=-1.6) USER MOD Single : A 14 GLN : amide:sc= -0.414 X(o=-0.41,f=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.282 0.031 0.317 1.00 2.44 N ATOM 2 CA CYS A 1 1.917 0.388 -0.946 1.00 12.13 C ATOM 3 C CYS A 1 1.070 -0.072 -2.129 1.00 21.11 C ATOM 4 O CYS A 1 1.475 -0.951 -2.890 1.00 71.31 O ATOM 5 CB CYS A 1 3.313 -0.232 -1.032 1.00 10.31 C ATOM 6 SG CYS A 1 3.377 -1.989 -0.556 1.00 41.02 S ATOM 0 H1 CYS A 1 1.606 0.678 1.064 1.00 2.44 H new ATOM 0 H2 CYS A 1 0.249 0.104 0.219 1.00 2.44 H new ATOM 0 H3 CYS A 1 1.537 -0.945 0.570 1.00 2.44 H new ATOM 0 HA CYS A 1 2.006 1.474 -0.986 1.00 12.13 H new ATOM 0 HB2 CYS A 1 3.682 -0.129 -2.052 1.00 10.31 H new ATOM 0 HB3 CYS A 1 3.990 0.332 -0.390 1.00 10.31 H new ATOM 11 N ILE A 2 -0.106 0.528 -2.277 1.00 0.34 N ATOM 12 CA ILE A 2 -1.009 0.181 -3.367 1.00 44.32 C ATOM 13 C ILE A 2 -1.491 -1.260 -3.244 1.00 13.01 C ATOM 14 O ILE A 2 -0.693 -2.179 -3.066 1.00 30.41 O ATOM 15 CB ILE A 2 -0.333 0.369 -4.738 1.00 51.15 C ATOM 16 CG1 ILE A 2 0.008 1.843 -4.966 1.00 5.15 C ATOM 17 CG2 ILE A 2 -1.236 -0.148 -5.849 1.00 25.23 C ATOM 18 CD1 ILE A 2 -1.208 2.724 -5.150 1.00 25.24 C ATOM 0 H ILE A 2 -0.456 1.257 -1.655 1.00 0.34 H new ATOM 0 HA ILE A 2 -1.863 0.854 -3.296 1.00 44.32 H new ATOM 0 HB ILE A 2 0.593 -0.205 -4.751 1.00 51.15 H new ATOM 0 HG12 ILE A 2 0.587 2.209 -4.118 1.00 5.15 H new ATOM 0 HG13 ILE A 2 0.645 1.928 -5.847 1.00 5.15 H new ATOM 0 HG21 ILE A 2 -0.745 -0.008 -6.812 1.00 25.23 H new ATOM 0 HG22 ILE A 2 -1.434 -1.208 -5.693 1.00 25.23 H new ATOM 0 HG23 ILE A 2 -2.177 0.402 -5.839 1.00 25.23 H new ATOM 0 HD11 ILE A 2 -0.890 3.755 -5.307 1.00 25.24 H new ATOM 0 HD12 ILE A 2 -1.776 2.384 -6.016 1.00 25.24 H new ATOM 0 HD13 ILE A 2 -1.835 2.669 -4.260 1.00 25.24 H new ATOM 30 N ALA A 3 -2.803 -1.449 -3.342 1.00 31.35 N ATOM 31 CA ALA A 3 -3.392 -2.779 -3.245 1.00 32.01 C ATOM 32 C ALA A 3 -3.087 -3.606 -4.489 1.00 30.40 C ATOM 33 O ALA A 3 -2.755 -3.062 -5.543 1.00 25.44 O ATOM 34 CB ALA A 3 -4.895 -2.676 -3.033 1.00 34.11 C ATOM 0 H ALA A 3 -3.478 -0.698 -3.488 1.00 31.35 H new ATOM 0 HA ALA A 3 -2.949 -3.284 -2.387 1.00 32.01 H new ATOM 0 HB1 ALA A 3 -5.322 -3.676 -2.962 1.00 34.11 H new ATOM 0 HB2 ALA A 3 -5.096 -2.130 -2.111 1.00 34.11 H new ATOM 0 HB3 ALA A 3 -5.346 -2.148 -3.873 1.00 34.11 H new ATOM 40 N HIS A 4 -3.201 -4.925 -4.360 1.00 53.52 N ATOM 41 CA HIS A 4 -2.937 -5.827 -5.475 1.00 31.31 C ATOM 42 C HIS A 4 -3.713 -5.399 -6.717 1.00 12.23 C ATOM 43 O HIS A 4 -4.942 -5.332 -6.700 1.00 55.31 O ATOM 44 CB HIS A 4 -3.309 -7.261 -5.097 1.00 20.35 C ATOM 45 CG HIS A 4 -2.184 -8.026 -4.469 1.00 73.14 C ATOM 46 ND1 HIS A 4 -1.330 -7.478 -3.536 1.00 61.20 N ATOM 47 CD2 HIS A 4 -1.777 -9.305 -4.645 1.00 42.23 C ATOM 48 CE1 HIS A 4 -0.444 -8.386 -3.166 1.00 75.23 C ATOM 49 NE2 HIS A 4 -0.694 -9.504 -3.824 1.00 51.25 N ATOM 0 H HIS A 4 -3.474 -5.392 -3.495 1.00 53.52 H new ATOM 0 HA HIS A 4 -1.872 -5.783 -5.701 1.00 31.31 H new ATOM 0 HB2 HIS A 4 -4.152 -7.239 -4.407 1.00 20.35 H new ATOM 0 HB3 HIS A 4 -3.642 -7.789 -5.991 1.00 20.35 H new ATOM 0 HD2 HIS A 4 -2.221 -10.033 -5.307 1.00 42.23 H new ATOM 0 HE1 HIS A 4 0.349 -8.239 -2.448 1.00 75.23 H new ATOM 0 HE2 HIS A 4 -0.168 -10.374 -3.737 1.00 51.25 H new ATOM 57 N TYR A 5 -2.988 -5.109 -7.791 1.00 64.40 N ATOM 58 CA TYR A 5 -3.608 -4.684 -9.040 1.00 63.23 C ATOM 59 C TYR A 5 -4.507 -3.472 -8.817 1.00 61.12 C ATOM 60 O TYR A 5 -5.548 -3.331 -9.458 1.00 3.53 O ATOM 61 CB TYR A 5 -4.419 -5.830 -9.647 1.00 61.13 C ATOM 62 CG TYR A 5 -3.812 -7.194 -9.409 1.00 64.33 C ATOM 63 CD1 TYR A 5 -2.559 -7.517 -9.918 1.00 34.01 C ATOM 64 CD2 TYR A 5 -4.490 -8.161 -8.677 1.00 51.51 C ATOM 65 CE1 TYR A 5 -2.001 -8.762 -9.704 1.00 22.32 C ATOM 66 CE2 TYR A 5 -3.939 -9.408 -8.457 1.00 4.33 C ATOM 67 CZ TYR A 5 -2.694 -9.704 -8.972 1.00 40.12 C ATOM 68 OH TYR A 5 -2.142 -10.946 -8.756 1.00 42.30 O ATOM 0 H TYR A 5 -1.970 -5.160 -7.822 1.00 64.40 H new ATOM 0 HA TYR A 5 -2.815 -4.403 -9.733 1.00 63.23 H new ATOM 0 HB2 TYR A 5 -5.426 -5.812 -9.230 1.00 61.13 H new ATOM 0 HB3 TYR A 5 -4.516 -5.667 -10.720 1.00 61.13 H new ATOM 0 HD1 TYR A 5 -2.013 -6.782 -10.490 1.00 34.01 H new ATOM 0 HD2 TYR A 5 -5.465 -7.933 -8.273 1.00 51.51 H new ATOM 0 HE1 TYR A 5 -1.027 -8.997 -10.108 1.00 22.32 H new ATOM 0 HE2 TYR A 5 -4.480 -10.147 -7.885 1.00 4.33 H new ATOM 0 HH TYR A 5 -2.758 -11.489 -8.222 1.00 42.30 H new ATOM 78 N GLY A 6 -4.096 -2.599 -7.903 1.00 2.51 N ATOM 79 CA GLY A 6 -4.874 -1.409 -7.611 1.00 31.04 C ATOM 80 C GLY A 6 -4.355 -0.184 -8.337 1.00 14.21 C ATOM 81 O GLY A 6 -3.161 -0.076 -8.614 1.00 24.11 O ATOM 0 H GLY A 6 -3.238 -2.694 -7.359 1.00 2.51 H new ATOM 0 HA2 GLY A 6 -5.913 -1.580 -7.891 1.00 31.04 H new ATOM 0 HA3 GLY A 6 -4.860 -1.224 -6.537 1.00 31.04 H new ATOM 85 N LYS A 7 -5.255 0.743 -8.648 1.00 75.44 N ATOM 86 CA LYS A 7 -4.884 1.967 -9.348 1.00 24.24 C ATOM 87 C LYS A 7 -3.832 2.744 -8.562 1.00 63.25 C ATOM 88 O LYS A 7 -3.798 2.694 -7.333 1.00 10.15 O ATOM 89 CB LYS A 7 -6.117 2.844 -9.574 1.00 71.13 C ATOM 90 CG LYS A 7 -6.523 2.957 -11.034 1.00 3.54 C ATOM 91 CD LYS A 7 -6.407 4.387 -11.535 1.00 3.20 C ATOM 92 CE LYS A 7 -4.979 4.902 -11.427 1.00 74.52 C ATOM 93 NZ LYS A 7 -4.866 6.320 -11.865 1.00 54.25 N ATOM 0 H LYS A 7 -6.248 0.669 -8.426 1.00 75.44 H new ATOM 0 HA LYS A 7 -4.461 1.690 -10.314 1.00 24.24 H new ATOM 0 HB2 LYS A 7 -6.952 2.437 -9.004 1.00 71.13 H new ATOM 0 HB3 LYS A 7 -5.920 3.842 -9.182 1.00 71.13 H new ATOM 0 HG2 LYS A 7 -5.893 2.306 -11.640 1.00 3.54 H new ATOM 0 HG3 LYS A 7 -7.549 2.610 -11.155 1.00 3.54 H new ATOM 0 HD2 LYS A 7 -6.736 4.438 -12.573 1.00 3.20 H new ATOM 0 HD3 LYS A 7 -7.072 5.031 -10.959 1.00 3.20 H new ATOM 0 HE2 LYS A 7 -4.638 4.812 -10.396 1.00 74.52 H new ATOM 0 HE3 LYS A 7 -4.322 4.281 -12.035 1.00 74.52 H new ATOM 0 HZ1 LYS A 7 -3.864 6.562 -12.004 1.00 54.25 H new ATOM 0 HZ2 LYS A 7 -5.381 6.449 -12.760 1.00 54.25 H new ATOM 0 HZ3 LYS A 7 -5.274 6.942 -11.138 1.00 54.25 H new ATOM 107 N CYS A 8 -2.975 3.462 -9.281 1.00 11.45 N ATOM 108 CA CYS A 8 -1.923 4.251 -8.652 1.00 4.24 C ATOM 109 C CYS A 8 -2.069 5.730 -9.000 1.00 30.40 C ATOM 110 O CYS A 8 -2.889 6.102 -9.840 1.00 24.02 O ATOM 111 CB CYS A 8 -0.547 3.746 -9.091 1.00 3.33 C ATOM 112 SG CYS A 8 -0.429 3.359 -10.867 1.00 4.51 S ATOM 0 H CYS A 8 -2.989 3.513 -10.300 1.00 11.45 H new ATOM 0 HA CYS A 8 -2.017 4.140 -7.572 1.00 4.24 H new ATOM 0 HB2 CYS A 8 0.201 4.500 -8.844 1.00 3.33 H new ATOM 0 HB3 CYS A 8 -0.300 2.852 -8.518 1.00 3.33 H new ATOM 117 N ASP A 9 -1.269 6.567 -8.349 1.00 60.11 N ATOM 118 CA ASP A 9 -1.308 8.005 -8.590 1.00 62.43 C ATOM 119 C ASP A 9 -1.042 8.316 -10.060 1.00 12.42 C ATOM 120 O ASP A 9 -1.363 9.401 -10.543 1.00 14.55 O ATOM 121 CB ASP A 9 -0.280 8.719 -7.711 1.00 33.22 C ATOM 122 CG ASP A 9 -0.512 8.472 -6.233 1.00 63.31 C ATOM 123 OD1 ASP A 9 -1.672 8.590 -5.787 1.00 21.52 O ATOM 124 OD2 ASP A 9 0.468 8.161 -5.523 1.00 15.45 O ATOM 0 H ASP A 9 -0.586 6.275 -7.650 1.00 60.11 H new ATOM 0 HA ASP A 9 -2.305 8.365 -8.335 1.00 62.43 H new ATOM 0 HB2 ASP A 9 0.721 8.382 -7.980 1.00 33.22 H new ATOM 0 HB3 ASP A 9 -0.319 9.790 -7.908 1.00 33.22 H new ATOM 129 N GLY A 10 -0.452 7.357 -10.766 1.00 72.32 N ATOM 130 CA GLY A 10 -0.152 7.549 -12.173 1.00 32.20 C ATOM 131 C GLY A 10 1.338 7.592 -12.447 1.00 50.14 C ATOM 132 O GLY A 10 1.966 6.555 -12.665 1.00 10.44 O ATOM 0 H GLY A 10 -0.176 6.450 -10.389 1.00 72.32 H new ATOM 0 HA2 GLY A 10 -0.601 6.741 -12.751 1.00 32.20 H new ATOM 0 HA3 GLY A 10 -0.608 8.478 -12.515 1.00 32.20 H new ATOM 136 N ILE A 11 1.905 8.794 -12.439 1.00 72.23 N ATOM 137 CA ILE A 11 3.330 8.967 -12.690 1.00 2.21 C ATOM 138 C ILE A 11 4.165 8.205 -11.666 1.00 50.13 C ATOM 139 O ILE A 11 5.346 7.938 -11.889 1.00 60.53 O ATOM 140 CB ILE A 11 3.731 10.454 -12.658 1.00 14.04 C ATOM 141 CG1 ILE A 11 3.383 11.069 -11.300 1.00 60.13 C ATOM 142 CG2 ILE A 11 3.041 11.213 -13.781 1.00 72.13 C ATOM 143 CD1 ILE A 11 4.580 11.638 -10.571 1.00 35.05 C ATOM 0 H ILE A 11 1.399 9.662 -12.261 1.00 72.23 H new ATOM 0 HA ILE A 11 3.526 8.568 -13.685 1.00 2.21 H new ATOM 0 HB ILE A 11 4.809 10.528 -12.804 1.00 14.04 H new ATOM 0 HG12 ILE A 11 2.647 11.860 -11.446 1.00 60.13 H new ATOM 0 HG13 ILE A 11 2.915 10.309 -10.675 1.00 60.13 H new ATOM 0 HG21 ILE A 11 3.334 12.262 -13.745 1.00 72.13 H new ATOM 0 HG22 ILE A 11 3.333 10.787 -14.741 1.00 72.13 H new ATOM 0 HG23 ILE A 11 1.960 11.134 -13.663 1.00 72.13 H new ATOM 0 HD11 ILE A 11 4.260 12.057 -9.617 1.00 35.05 H new ATOM 0 HD12 ILE A 11 5.308 10.846 -10.394 1.00 35.05 H new ATOM 0 HD13 ILE A 11 5.036 12.421 -11.176 1.00 35.05 H new ATOM 155 N ILE A 12 3.543 7.857 -10.545 1.00 10.00 N ATOM 156 CA ILE A 12 4.228 7.123 -9.488 1.00 71.24 C ATOM 157 C ILE A 12 4.072 5.617 -9.675 1.00 14.42 C ATOM 158 O ILE A 12 3.017 5.053 -9.388 1.00 61.41 O ATOM 159 CB ILE A 12 3.698 7.514 -8.096 1.00 51.13 C ATOM 160 CG1 ILE A 12 3.794 9.028 -7.897 1.00 52.11 C ATOM 161 CG2 ILE A 12 4.471 6.781 -7.010 1.00 41.40 C ATOM 162 CD1 ILE A 12 3.142 9.512 -6.621 1.00 55.21 C ATOM 0 H ILE A 12 2.566 8.071 -10.345 1.00 10.00 H new ATOM 0 HA ILE A 12 5.283 7.388 -9.553 1.00 71.24 H new ATOM 0 HB ILE A 12 2.650 7.223 -8.027 1.00 51.13 H new ATOM 0 HG12 ILE A 12 4.844 9.320 -7.892 1.00 52.11 H new ATOM 0 HG13 ILE A 12 3.328 9.528 -8.746 1.00 52.11 H new ATOM 0 HG21 ILE A 12 4.085 7.068 -6.032 1.00 41.40 H new ATOM 0 HG22 ILE A 12 4.356 5.705 -7.144 1.00 41.40 H new ATOM 0 HG23 ILE A 12 5.527 7.044 -7.074 1.00 41.40 H new ATOM 0 HD11 ILE A 12 3.248 10.594 -6.546 1.00 55.21 H new ATOM 0 HD12 ILE A 12 2.084 9.251 -6.632 1.00 55.21 H new ATOM 0 HD13 ILE A 12 3.623 9.040 -5.765 1.00 55.21 H new ATOM 174 N ASN A 13 5.130 4.973 -10.156 1.00 1.24 N ATOM 175 CA ASN A 13 5.111 3.532 -10.379 1.00 41.22 C ATOM 176 C ASN A 13 5.489 2.779 -9.107 1.00 52.31 C ATOM 177 O ASN A 13 6.064 1.693 -9.165 1.00 45.24 O ATOM 178 CB ASN A 13 6.071 3.158 -11.511 1.00 32.04 C ATOM 179 CG ASN A 13 5.497 3.465 -12.880 1.00 61.45 C ATOM 180 OD1 ASN A 13 5.688 2.705 -13.830 1.00 65.11 O ATOM 181 ND2 ASN A 13 4.789 4.583 -12.988 1.00 43.05 N ATOM 0 H ASN A 13 6.011 5.426 -10.399 1.00 1.24 H new ATOM 0 HA ASN A 13 4.098 3.246 -10.661 1.00 41.22 H new ATOM 0 HB2 ASN A 13 7.008 3.700 -11.383 1.00 32.04 H new ATOM 0 HB3 ASN A 13 6.306 2.095 -11.448 1.00 32.04 H new ATOM 0 HD21 ASN A 13 4.378 4.842 -13.885 1.00 43.05 H new ATOM 0 HD22 ASN A 13 4.656 5.183 -12.174 1.00 43.05 H new ATOM 188 N GLN A 14 5.160 3.364 -7.960 1.00 13.40 N ATOM 189 CA GLN A 14 5.465 2.749 -6.674 1.00 34.41 C ATOM 190 C GLN A 14 4.423 1.693 -6.315 1.00 45.42 C ATOM 191 O GLN A 14 3.661 1.857 -5.362 1.00 51.23 O ATOM 192 CB GLN A 14 5.528 3.813 -5.577 1.00 41.12 C ATOM 193 CG GLN A 14 6.420 3.429 -4.408 1.00 1.23 C ATOM 194 CD GLN A 14 7.851 3.898 -4.587 1.00 32.54 C ATOM 195 OE1 GLN A 14 8.284 4.862 -3.955 1.00 60.14 O ATOM 196 NE2 GLN A 14 8.594 3.215 -5.450 1.00 54.34 N ATOM 0 H GLN A 14 4.682 4.263 -7.895 1.00 13.40 H new ATOM 0 HA GLN A 14 6.437 2.263 -6.754 1.00 34.41 H new ATOM 0 HB2 GLN A 14 5.890 4.746 -6.008 1.00 41.12 H new ATOM 0 HB3 GLN A 14 4.520 4.002 -5.207 1.00 41.12 H new ATOM 0 HG2 GLN A 14 6.014 3.855 -3.491 1.00 1.23 H new ATOM 0 HG3 GLN A 14 6.409 2.346 -4.288 1.00 1.23 H new ATOM 0 HE21 GLN A 14 8.194 2.422 -5.952 1.00 54.34 H new ATOM 0 HE22 GLN A 14 9.565 3.483 -5.611 1.00 54.34 H new ATOM 205 N CYS A 15 4.397 0.610 -7.085 1.00 13.35 N ATOM 206 CA CYS A 15 3.449 -0.472 -6.849 1.00 71.12 C ATOM 207 C CYS A 15 4.168 -1.731 -6.372 1.00 10.41 C ATOM 208 O CYS A 15 4.810 -2.428 -7.158 1.00 33.41 O ATOM 209 CB CYS A 15 2.661 -0.775 -8.125 1.00 50.43 C ATOM 210 SG CYS A 15 1.080 -1.632 -7.837 1.00 73.02 S ATOM 0 H CYS A 15 5.021 0.459 -7.877 1.00 13.35 H new ATOM 0 HA CYS A 15 2.757 -0.152 -6.070 1.00 71.12 H new ATOM 0 HB2 CYS A 15 2.465 0.161 -8.649 1.00 50.43 H new ATOM 0 HB3 CYS A 15 3.278 -1.386 -8.784 1.00 50.43 H new ATOM 215 N CYS A 16 4.056 -2.015 -5.079 1.00 11.12 N ATOM 216 CA CYS A 16 4.695 -3.188 -4.495 1.00 75.31 C ATOM 217 C CYS A 16 4.510 -4.410 -5.390 1.00 75.14 C ATOM 218 O CYS A 16 5.478 -4.965 -5.909 1.00 44.44 O ATOM 219 CB CYS A 16 4.120 -3.469 -3.105 1.00 71.12 C ATOM 220 SG CYS A 16 4.986 -2.607 -1.754 1.00 40.44 S ATOM 0 H CYS A 16 3.528 -1.448 -4.415 1.00 11.12 H new ATOM 0 HA CYS A 16 5.762 -2.983 -4.405 1.00 75.31 H new ATOM 0 HB2 CYS A 16 3.070 -3.178 -3.093 1.00 71.12 H new ATOM 0 HB3 CYS A 16 4.156 -4.542 -2.919 1.00 71.12 H new ATOM 225 N ASP A 17 3.259 -4.824 -5.566 1.00 44.55 N ATOM 226 CA ASP A 17 2.946 -5.979 -6.400 1.00 3.41 C ATOM 227 C ASP A 17 1.844 -5.644 -7.400 1.00 32.32 C ATOM 228 O ASP A 17 1.106 -4.671 -7.245 1.00 35.32 O ATOM 229 CB ASP A 17 2.521 -7.162 -5.529 1.00 71.04 C ATOM 230 CG ASP A 17 3.667 -8.113 -5.245 1.00 73.23 C ATOM 231 OD1 ASP A 17 4.831 -7.728 -5.483 1.00 11.01 O ATOM 232 OD2 ASP A 17 3.399 -9.242 -4.785 1.00 25.54 O ATOM 0 H ASP A 17 2.446 -4.377 -5.142 1.00 44.55 H new ATOM 0 HA ASP A 17 3.844 -6.251 -6.955 1.00 3.41 H new ATOM 0 HB2 ASP A 17 2.120 -6.790 -4.586 1.00 71.04 H new ATOM 0 HB3 ASP A 17 1.717 -7.705 -6.026 1.00 71.04 H new ATOM 237 N PRO A 18 1.729 -6.468 -8.452 1.00 33.53 N ATOM 238 CA PRO A 18 2.602 -7.629 -8.647 1.00 21.50 C ATOM 239 C PRO A 18 4.032 -7.228 -8.994 1.00 14.33 C ATOM 240 O PRO A 18 4.988 -7.727 -8.401 1.00 33.32 O ATOM 241 CB PRO A 18 1.954 -8.367 -9.821 1.00 62.23 C ATOM 242 CG PRO A 18 1.210 -7.314 -10.566 1.00 41.55 C ATOM 243 CD PRO A 18 0.737 -6.330 -9.532 1.00 24.12 C ATOM 0 HA PRO A 18 2.687 -8.231 -7.742 1.00 21.50 H new ATOM 0 HB2 PRO A 18 2.704 -8.843 -10.452 1.00 62.23 H new ATOM 0 HB3 PRO A 18 1.285 -9.154 -9.473 1.00 62.23 H new ATOM 0 HG2 PRO A 18 1.852 -6.829 -11.301 1.00 41.55 H new ATOM 0 HG3 PRO A 18 0.369 -7.742 -11.111 1.00 41.55 H new ATOM 0 HD2 PRO A 18 0.711 -5.314 -9.926 1.00 24.12 H new ATOM 0 HD3 PRO A 18 -0.270 -6.564 -9.185 1.00 24.12 H new ATOM 251 N TRP A 19 4.170 -6.323 -9.956 1.00 53.00 N ATOM 252 CA TRP A 19 5.484 -5.854 -10.381 1.00 12.10 C ATOM 253 C TRP A 19 5.560 -4.332 -10.335 1.00 55.23 C ATOM 254 O TRP A 19 5.878 -3.747 -9.299 1.00 43.02 O ATOM 255 CB TRP A 19 5.793 -6.350 -11.794 1.00 74.15 C ATOM 256 CG TRP A 19 6.090 -7.818 -11.857 1.00 42.31 C ATOM 257 CD1 TRP A 19 5.275 -8.799 -12.345 1.00 22.23 C ATOM 258 CD2 TRP A 19 7.286 -8.469 -11.415 1.00 31.30 C ATOM 259 NE1 TRP A 19 5.892 -10.022 -12.232 1.00 44.33 N ATOM 260 CE2 TRP A 19 7.127 -9.846 -11.666 1.00 22.31 C ATOM 261 CE3 TRP A 19 8.476 -8.024 -10.834 1.00 11.54 C ATOM 262 CZ2 TRP A 19 8.114 -10.778 -11.354 1.00 34.02 C ATOM 263 CZ3 TRP A 19 9.454 -8.950 -10.524 1.00 52.52 C ATOM 264 CH2 TRP A 19 9.269 -10.314 -10.785 1.00 55.33 C ATOM 0 H TRP A 19 3.389 -5.899 -10.456 1.00 53.00 H new ATOM 0 HA TRP A 19 6.226 -6.257 -9.692 1.00 12.10 H new ATOM 0 HB2 TRP A 19 4.945 -6.130 -12.442 1.00 74.15 H new ATOM 0 HB3 TRP A 19 6.646 -5.797 -12.187 1.00 74.15 H new ATOM 0 HD1 TRP A 19 4.291 -8.638 -12.759 1.00 22.23 H new ATOM 0 HE1 TRP A 19 5.495 -10.915 -12.522 1.00 44.33 H new ATOM 0 HE3 TRP A 19 8.629 -6.974 -10.631 1.00 11.54 H new ATOM 0 HZ2 TRP A 19 7.973 -11.830 -11.554 1.00 34.02 H new ATOM 0 HZ3 TRP A 19 10.377 -8.616 -10.073 1.00 52.52 H new ATOM 0 HH2 TRP A 19 10.053 -11.013 -10.532 1.00 55.33 H new ATOM 275 N LEU A 20 5.265 -3.695 -11.463 1.00 73.13 N ATOM 276 CA LEU A 20 5.299 -2.239 -11.552 1.00 21.44 C ATOM 277 C LEU A 20 3.988 -1.697 -12.110 1.00 53.52 C ATOM 278 O LEU A 20 3.208 -2.431 -12.717 1.00 73.03 O ATOM 279 CB LEU A 20 6.467 -1.790 -12.432 1.00 14.42 C ATOM 280 CG LEU A 20 6.634 -2.534 -13.757 1.00 54.10 C ATOM 281 CD1 LEU A 20 7.259 -1.626 -14.804 1.00 51.42 C ATOM 282 CD2 LEU A 20 7.476 -3.786 -13.563 1.00 22.11 C ATOM 0 H LEU A 20 4.999 -4.164 -12.329 1.00 73.13 H new ATOM 0 HA LEU A 20 5.436 -1.841 -10.547 1.00 21.44 H new ATOM 0 HB2 LEU A 20 6.346 -0.728 -12.647 1.00 14.42 H new ATOM 0 HB3 LEU A 20 7.389 -1.897 -11.860 1.00 14.42 H new ATOM 0 HG LEU A 20 5.647 -2.835 -14.109 1.00 54.10 H new ATOM 0 HD11 LEU A 20 7.370 -2.173 -15.740 1.00 51.42 H new ATOM 0 HD12 LEU A 20 6.617 -0.759 -14.964 1.00 51.42 H new ATOM 0 HD13 LEU A 20 8.238 -1.294 -14.460 1.00 51.42 H new ATOM 0 HD21 LEU A 20 7.584 -4.303 -14.516 1.00 22.11 H new ATOM 0 HD22 LEU A 20 8.461 -3.508 -13.187 1.00 22.11 H new ATOM 0 HD23 LEU A 20 6.987 -4.446 -12.846 1.00 22.11 H new ATOM 294 N CYS A 21 3.752 -0.405 -11.903 1.00 73.41 N ATOM 295 CA CYS A 21 2.536 0.238 -12.387 1.00 21.40 C ATOM 296 C CYS A 21 2.697 0.685 -13.837 1.00 25.20 C ATOM 297 O CYS A 21 3.362 1.682 -14.121 1.00 51.13 O ATOM 298 CB CYS A 21 2.185 1.439 -11.507 1.00 51.13 C ATOM 299 SG CYS A 21 0.425 1.535 -11.048 1.00 14.00 S ATOM 0 H CYS A 21 4.387 0.217 -11.403 1.00 73.41 H new ATOM 0 HA CYS A 21 1.726 -0.489 -12.338 1.00 21.40 H new ATOM 0 HB2 CYS A 21 2.785 1.397 -10.598 1.00 51.13 H new ATOM 0 HB3 CYS A 21 2.463 2.353 -12.031 1.00 51.13 H new ATOM 304 N THR A 22 2.085 -0.060 -14.752 1.00 34.00 N ATOM 305 CA THR A 22 2.160 0.258 -16.172 1.00 44.12 C ATOM 306 C THR A 22 0.803 0.093 -16.846 1.00 12.12 C ATOM 307 O THR A 22 0.113 -0.911 -16.669 1.00 63.53 O ATOM 308 CB THR A 22 3.190 -0.632 -16.893 1.00 60.22 C ATOM 309 OG1 THR A 22 4.493 -0.422 -16.339 1.00 3.43 O ATOM 310 CG2 THR A 22 3.214 -0.333 -18.385 1.00 34.44 C ATOM 0 H THR A 22 1.531 -0.889 -14.534 1.00 34.00 H new ATOM 0 HA THR A 22 2.474 1.299 -16.246 1.00 44.12 H new ATOM 0 HB THR A 22 2.899 -1.673 -16.751 1.00 60.22 H new ATOM 0 HG1 THR A 22 5.141 -0.993 -16.802 1.00 3.43 H new ATOM 0 HG21 THR A 22 3.949 -0.974 -18.873 1.00 34.44 H new ATOM 0 HG22 THR A 22 2.228 -0.523 -18.810 1.00 34.44 H new ATOM 0 HG23 THR A 22 3.482 0.712 -18.542 1.00 34.44 H new ATOM 318 N PRO A 23 0.408 1.101 -17.637 1.00 52.24 N ATOM 319 CA PRO A 23 1.220 2.302 -17.855 1.00 12.24 C ATOM 320 C PRO A 23 1.300 3.181 -16.611 1.00 31.43 C ATOM 321 O PRO A 23 0.621 2.946 -15.611 1.00 14.01 O ATOM 322 CB PRO A 23 0.480 3.032 -18.978 1.00 52.41 C ATOM 323 CG PRO A 23 -0.931 2.568 -18.866 1.00 54.15 C ATOM 324 CD PRO A 23 -0.862 1.147 -18.381 1.00 74.51 C ATOM 0 HA PRO A 23 2.254 2.056 -18.097 1.00 12.24 H new ATOM 0 HB2 PRO A 23 0.552 4.113 -18.862 1.00 52.41 H new ATOM 0 HB3 PRO A 23 0.901 2.788 -19.953 1.00 52.41 H new ATOM 0 HG2 PRO A 23 -1.493 3.191 -18.170 1.00 54.15 H new ATOM 0 HG3 PRO A 23 -1.439 2.628 -19.829 1.00 54.15 H new ATOM 0 HD2 PRO A 23 -1.710 0.899 -17.743 1.00 74.51 H new ATOM 0 HD3 PRO A 23 -0.868 0.439 -19.210 1.00 74.51 H new ATOM 332 N PRO A 24 2.149 4.217 -16.671 1.00 13.30 N ATOM 333 CA PRO A 24 2.337 5.152 -15.558 1.00 14.43 C ATOM 334 C PRO A 24 1.116 6.038 -15.333 1.00 2.44 C ATOM 335 O PRO A 24 0.229 5.701 -14.549 1.00 34.33 O ATOM 336 CB PRO A 24 3.535 5.995 -16.001 1.00 10.31 C ATOM 337 CG PRO A 24 3.520 5.922 -17.489 1.00 22.12 C ATOM 338 CD PRO A 24 2.990 4.557 -17.831 1.00 21.12 C ATOM 0 HA PRO A 24 2.490 4.633 -14.612 1.00 14.43 H new ATOM 0 HB2 PRO A 24 3.445 7.024 -15.654 1.00 10.31 H new ATOM 0 HB3 PRO A 24 4.467 5.602 -15.595 1.00 10.31 H new ATOM 0 HG2 PRO A 24 2.888 6.703 -17.912 1.00 22.12 H new ATOM 0 HG3 PRO A 24 4.521 6.066 -17.897 1.00 22.12 H new ATOM 0 HD2 PRO A 24 2.413 4.570 -18.756 1.00 21.12 H new ATOM 0 HD3 PRO A 24 3.796 3.836 -17.968 1.00 21.12 H new ATOM 346 N ILE A 25 1.078 7.172 -16.025 1.00 1.03 N ATOM 347 CA ILE A 25 -0.035 8.105 -15.901 1.00 2.12 C ATOM 348 C ILE A 25 -1.369 7.403 -16.129 1.00 30.23 C ATOM 349 O ILE A 25 -1.752 7.130 -17.267 1.00 24.31 O ATOM 350 CB ILE A 25 0.095 9.272 -16.897 1.00 62.05 C ATOM 351 CG1 ILE A 25 1.512 9.849 -16.858 1.00 54.53 C ATOM 352 CG2 ILE A 25 -0.931 10.351 -16.587 1.00 34.14 C ATOM 353 CD1 ILE A 25 1.694 11.063 -17.742 1.00 52.51 C ATOM 0 H ILE A 25 1.805 7.467 -16.677 1.00 1.03 H new ATOM 0 HA ILE A 25 -0.004 8.500 -14.885 1.00 2.12 H new ATOM 0 HB ILE A 25 -0.096 8.895 -17.902 1.00 62.05 H new ATOM 0 HG12 ILE A 25 1.758 10.117 -15.831 1.00 54.53 H new ATOM 0 HG13 ILE A 25 2.218 9.077 -17.164 1.00 54.53 H new ATOM 0 HG21 ILE A 25 -0.826 11.169 -17.300 1.00 34.14 H new ATOM 0 HG22 ILE A 25 -1.934 9.931 -16.662 1.00 34.14 H new ATOM 0 HG23 ILE A 25 -0.769 10.727 -15.577 1.00 34.14 H new ATOM 0 HD11 ILE A 25 2.721 11.419 -17.665 1.00 52.51 H new ATOM 0 HD12 ILE A 25 1.480 10.795 -18.777 1.00 52.51 H new ATOM 0 HD13 ILE A 25 1.012 11.851 -17.423 1.00 52.51 H new ATOM 365 N ILE A 26 -2.073 7.115 -15.040 1.00 34.14 N ATOM 366 CA ILE A 26 -3.367 6.447 -15.121 1.00 44.21 C ATOM 367 C ILE A 26 -3.219 5.026 -15.653 1.00 23.44 C ATOM 368 O ILE A 26 -3.357 4.782 -16.850 1.00 72.15 O ATOM 369 CB ILE A 26 -4.344 7.222 -16.024 1.00 72.15 C ATOM 370 CG1 ILE A 26 -4.388 8.697 -15.619 1.00 65.34 C ATOM 371 CG2 ILE A 26 -5.733 6.606 -15.952 1.00 54.01 C ATOM 372 CD1 ILE A 26 -4.898 8.922 -14.213 1.00 43.33 C ATOM 0 H ILE A 26 -1.770 7.333 -14.091 1.00 34.14 H new ATOM 0 HA ILE A 26 -3.769 6.413 -14.109 1.00 44.21 H new ATOM 0 HB ILE A 26 -3.992 7.158 -17.054 1.00 72.15 H new ATOM 0 HG12 ILE A 26 -3.387 9.119 -15.706 1.00 65.34 H new ATOM 0 HG13 ILE A 26 -5.024 9.239 -16.319 1.00 65.34 H new ATOM 0 HG21 ILE A 26 -6.413 7.165 -16.596 1.00 54.01 H new ATOM 0 HG22 ILE A 26 -5.689 5.569 -16.284 1.00 54.01 H new ATOM 0 HG23 ILE A 26 -6.094 6.642 -14.924 1.00 54.01 H new ATOM 0 HD11 ILE A 26 -4.902 9.990 -13.994 1.00 43.33 H new ATOM 0 HD12 ILE A 26 -5.911 8.530 -14.126 1.00 43.33 H new ATOM 0 HD13 ILE A 26 -4.249 8.409 -13.504 1.00 43.33 H new ATOM 384 N GLY A 27 -2.938 4.089 -14.752 1.00 23.23 N ATOM 385 CA GLY A 27 -2.777 2.702 -15.149 1.00 15.23 C ATOM 386 C GLY A 27 -2.766 1.757 -13.963 1.00 42.43 C ATOM 387 O GLY A 27 -2.778 2.194 -12.812 1.00 72.12 O ATOM 0 H GLY A 27 -2.819 4.266 -13.754 1.00 23.23 H new ATOM 0 HA2 GLY A 27 -3.587 2.424 -15.824 1.00 15.23 H new ATOM 0 HA3 GLY A 27 -1.846 2.592 -15.706 1.00 15.23 H new ATOM 391 N PHE A 28 -2.744 0.459 -14.244 1.00 64.30 N ATOM 392 CA PHE A 28 -2.733 -0.551 -13.192 1.00 12.22 C ATOM 393 C PHE A 28 -1.477 -1.413 -13.277 1.00 51.15 C ATOM 394 O PHE A 28 -1.046 -1.797 -14.365 1.00 55.55 O ATOM 395 CB PHE A 28 -3.979 -1.434 -13.290 1.00 50.34 C ATOM 396 CG PHE A 28 -5.247 -0.659 -13.508 1.00 52.21 C ATOM 397 CD1 PHE A 28 -5.603 -0.230 -14.776 1.00 54.44 C ATOM 398 CD2 PHE A 28 -6.083 -0.359 -12.444 1.00 63.02 C ATOM 399 CE1 PHE A 28 -6.770 0.483 -14.980 1.00 41.43 C ATOM 400 CE2 PHE A 28 -7.251 0.353 -12.642 1.00 45.20 C ATOM 401 CZ PHE A 28 -7.594 0.776 -13.911 1.00 61.03 C ATOM 0 H PHE A 28 -2.733 0.081 -15.191 1.00 64.30 H new ATOM 0 HA PHE A 28 -2.735 -0.037 -12.231 1.00 12.22 H new ATOM 0 HB2 PHE A 28 -3.850 -2.142 -14.109 1.00 50.34 H new ATOM 0 HB3 PHE A 28 -4.073 -2.019 -12.375 1.00 50.34 H new ATOM 0 HD1 PHE A 28 -4.962 -0.455 -15.615 1.00 54.44 H new ATOM 0 HD2 PHE A 28 -5.819 -0.685 -11.449 1.00 63.02 H new ATOM 0 HE1 PHE A 28 -7.037 0.810 -15.974 1.00 41.43 H new ATOM 0 HE2 PHE A 28 -7.895 0.578 -11.805 1.00 45.20 H new ATOM 0 HZ PHE A 28 -8.505 1.335 -14.067 1.00 61.03 H new ATOM 411 N CYS A 29 -0.893 -1.714 -12.122 1.00 52.53 N ATOM 412 CA CYS A 29 0.314 -2.529 -12.065 1.00 11.15 C ATOM 413 C CYS A 29 -0.016 -4.005 -12.268 1.00 13.21 C ATOM 414 O CYS A 29 -0.893 -4.554 -11.599 1.00 60.23 O ATOM 415 CB CYS A 29 1.023 -2.334 -10.723 1.00 14.33 C ATOM 416 SG CYS A 29 -0.037 -2.633 -9.272 1.00 32.44 S ATOM 0 H CYS A 29 -1.237 -1.405 -11.213 1.00 52.53 H new ATOM 0 HA CYS A 29 0.977 -2.209 -12.869 1.00 11.15 H new ATOM 0 HB2 CYS A 29 1.881 -3.004 -10.677 1.00 14.33 H new ATOM 0 HB3 CYS A 29 1.410 -1.316 -10.673 1.00 14.33 H new ATOM 421 N LEU A 30 0.691 -4.641 -13.195 1.00 23.24 N ATOM 422 CA LEU A 30 0.475 -6.054 -13.487 1.00 15.03 C ATOM 423 C LEU A 30 1.800 -6.770 -13.728 1.00 13.15 C ATOM 424 O LEU A 30 2.749 -6.182 -14.245 1.00 62.23 O ATOM 425 CB LEU A 30 -0.432 -6.209 -14.709 1.00 64.13 C ATOM 426 CG LEU A 30 -1.864 -5.697 -14.552 1.00 61.25 C ATOM 427 CD1 LEU A 30 -2.217 -4.744 -15.684 1.00 30.13 C ATOM 428 CD2 LEU A 30 -2.844 -6.860 -14.507 1.00 60.40 C ATOM 0 H LEU A 30 1.419 -4.201 -13.758 1.00 23.24 H new ATOM 0 HA LEU A 30 -0.009 -6.508 -12.623 1.00 15.03 H new ATOM 0 HB2 LEU A 30 0.029 -5.687 -15.547 1.00 64.13 H new ATOM 0 HB3 LEU A 30 -0.472 -7.265 -14.975 1.00 64.13 H new ATOM 0 HG LEU A 30 -1.934 -5.152 -13.610 1.00 61.25 H new ATOM 0 HD11 LEU A 30 -3.240 -4.390 -15.556 1.00 30.13 H new ATOM 0 HD12 LEU A 30 -1.534 -3.894 -15.671 1.00 30.13 H new ATOM 0 HD13 LEU A 30 -2.130 -5.264 -16.638 1.00 30.13 H new ATOM 0 HD21 LEU A 30 -3.858 -6.477 -14.395 1.00 60.40 H new ATOM 0 HD22 LEU A 30 -2.772 -7.432 -15.432 1.00 60.40 H new ATOM 0 HD23 LEU A 30 -2.604 -7.505 -13.662 1.00 60.40 H new TER 440 LEU A 30