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) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -134:sc= -0.233 (180deg=-2.02!) USER MOD Single : A 13 ASN : amide:sc= -3.09 K(o=-3.1,f=-6.1!) USER MOD Single : A 14 GLN : amide:sc= -1.33 K(o=-1.3,f=-2.6!) USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 12:sc= 0.00283 USER MOD ----------------------------------------------------------------- ATOM 11 N ILE A 2 0.126 0.841 -2.764 1.00 53.31 N ATOM 12 CA ILE A 2 -0.814 0.501 -3.825 1.00 61.22 C ATOM 13 C ILE A 2 -1.331 -0.925 -3.665 1.00 44.03 C ATOM 14 O ILE A 2 -0.552 -1.862 -3.489 1.00 15.25 O ATOM 15 CB ILE A 2 -0.170 0.648 -5.216 1.00 42.53 C ATOM 16 CG1 ILE A 2 0.223 2.106 -5.468 1.00 63.53 C ATOM 17 CG2 ILE A 2 -1.122 0.157 -6.296 1.00 34.21 C ATOM 18 CD1 ILE A 2 -0.962 3.033 -5.622 1.00 4.21 C ATOM 0 HA ILE A 2 -1.647 1.199 -3.744 1.00 61.22 H new ATOM 0 HB ILE A 2 0.732 0.036 -5.249 1.00 42.53 H new ATOM 0 HG12 ILE A 2 0.842 2.455 -4.642 1.00 63.53 H new ATOM 0 HG13 ILE A 2 0.835 2.159 -6.369 1.00 63.53 H new ATOM 0 HG21 ILE A 2 -0.652 0.268 -7.273 1.00 34.21 H new ATOM 0 HG22 ILE A 2 -1.357 -0.893 -6.123 1.00 34.21 H new ATOM 0 HG23 ILE A 2 -2.040 0.744 -6.266 1.00 34.21 H new ATOM 0 HD11 ILE A 2 -0.609 4.049 -5.798 1.00 4.21 H new ATOM 0 HD12 ILE A 2 -1.570 2.709 -6.467 1.00 4.21 H new ATOM 0 HD13 ILE A 2 -1.562 3.010 -4.713 1.00 4.21 H new ATOM 30 N ALA A 3 -2.649 -1.082 -3.730 1.00 43.45 N ATOM 31 CA ALA A 3 -3.270 -2.394 -3.597 1.00 4.41 C ATOM 32 C ALA A 3 -2.964 -3.271 -4.806 1.00 20.21 C ATOM 33 O ALA A 3 -2.602 -2.773 -5.872 1.00 44.40 O ATOM 34 CB ALA A 3 -4.773 -2.250 -3.413 1.00 51.33 C ATOM 0 H ALA A 3 -3.308 -0.316 -3.874 1.00 43.45 H new ATOM 0 HA ALA A 3 -2.852 -2.879 -2.715 1.00 4.41 H new ATOM 0 HB1 ALA A 3 -5.224 -3.238 -3.315 1.00 51.33 H new ATOM 0 HB2 ALA A 3 -4.975 -1.668 -2.514 1.00 51.33 H new ATOM 0 HB3 ALA A 3 -5.198 -1.741 -4.278 1.00 51.33 H new ATOM 40 N HIS A 4 -3.112 -4.581 -4.633 1.00 44.02 N ATOM 41 CA HIS A 4 -2.851 -5.528 -5.711 1.00 61.41 C ATOM 42 C HIS A 4 -3.660 -5.173 -6.955 1.00 12.34 C ATOM 43 O HIS A 4 -4.890 -5.129 -6.915 1.00 51.43 O ATOM 44 CB HIS A 4 -3.185 -6.951 -5.260 1.00 52.34 C ATOM 45 CG HIS A 4 -2.028 -7.669 -4.636 1.00 55.40 C ATOM 46 ND1 HIS A 4 -1.334 -7.176 -3.551 1.00 71.41 N ATOM 47 CD2 HIS A 4 -1.446 -8.850 -4.949 1.00 51.42 C ATOM 48 CE1 HIS A 4 -0.374 -8.023 -3.225 1.00 44.31 C ATOM 49 NE2 HIS A 4 -0.420 -9.047 -4.058 1.00 13.11 N ATOM 0 H HIS A 4 -3.411 -5.010 -3.757 1.00 44.02 H new ATOM 0 HA HIS A 4 -1.791 -5.473 -5.961 1.00 61.41 H new ATOM 0 HB2 HIS A 4 -4.007 -6.913 -4.545 1.00 52.34 H new ATOM 0 HB3 HIS A 4 -3.536 -7.523 -6.119 1.00 52.34 H new ATOM 0 HD2 HIS A 4 -1.735 -9.514 -5.750 1.00 51.42 H new ATOM 0 HE1 HIS A 4 0.329 -7.899 -2.415 1.00 44.31 H new ATOM 0 HE2 HIS A 4 0.205 -9.853 -4.042 1.00 13.11 H new ATOM 57 N TYR A 5 -2.962 -4.919 -8.056 1.00 74.30 N ATOM 58 CA TYR A 5 -3.616 -4.564 -9.310 1.00 61.22 C ATOM 59 C TYR A 5 -4.522 -3.350 -9.128 1.00 22.32 C ATOM 60 O TYR A 5 -5.547 -3.221 -9.795 1.00 13.31 O ATOM 61 CB TYR A 5 -4.430 -5.747 -9.838 1.00 44.12 C ATOM 62 CG TYR A 5 -3.881 -7.093 -9.423 1.00 23.13 C ATOM 63 CD1 TYR A 5 -2.653 -7.541 -9.896 1.00 11.43 C ATOM 64 CD2 TYR A 5 -4.590 -7.918 -8.558 1.00 43.04 C ATOM 65 CE1 TYR A 5 -2.148 -8.770 -9.519 1.00 62.15 C ATOM 66 CE2 TYR A 5 -4.092 -9.148 -8.176 1.00 25.34 C ATOM 67 CZ TYR A 5 -2.870 -9.570 -8.659 1.00 14.00 C ATOM 68 OH TYR A 5 -2.371 -10.795 -8.281 1.00 74.52 O ATOM 0 H TYR A 5 -1.944 -4.952 -8.106 1.00 74.30 H new ATOM 0 HA TYR A 5 -2.842 -4.311 -10.035 1.00 61.22 H new ATOM 0 HB2 TYR A 5 -5.457 -5.658 -9.483 1.00 44.12 H new ATOM 0 HB3 TYR A 5 -4.463 -5.697 -10.926 1.00 44.12 H new ATOM 0 HD1 TYR A 5 -2.084 -6.917 -10.570 1.00 11.43 H new ATOM 0 HD2 TYR A 5 -5.547 -7.592 -8.178 1.00 43.04 H new ATOM 0 HE1 TYR A 5 -1.192 -9.103 -9.896 1.00 62.15 H new ATOM 0 HE2 TYR A 5 -4.656 -9.777 -7.503 1.00 25.34 H new ATOM 0 HH TYR A 5 -3.002 -11.231 -7.672 1.00 74.52 H new ATOM 78 N GLY A 6 -4.134 -2.462 -8.218 1.00 43.51 N ATOM 79 CA GLY A 6 -4.920 -1.269 -7.963 1.00 52.13 C ATOM 80 C GLY A 6 -4.353 -0.043 -8.651 1.00 14.31 C ATOM 81 O GLY A 6 -3.144 0.058 -8.861 1.00 74.32 O ATOM 0 H GLY A 6 -3.289 -2.547 -7.653 1.00 43.51 H new ATOM 0 HA2 GLY A 6 -5.943 -1.432 -8.303 1.00 52.13 H new ATOM 0 HA3 GLY A 6 -4.966 -1.090 -6.889 1.00 52.13 H new ATOM 85 N LYS A 7 -5.228 0.893 -9.004 1.00 71.03 N ATOM 86 CA LYS A 7 -4.809 2.119 -9.673 1.00 14.11 C ATOM 87 C LYS A 7 -3.693 2.809 -8.896 1.00 24.43 C ATOM 88 O LYS A 7 -3.582 2.654 -7.679 1.00 13.30 O ATOM 89 CB LYS A 7 -5.998 3.070 -9.830 1.00 50.13 C ATOM 90 CG LYS A 7 -6.425 3.276 -11.273 1.00 53.12 C ATOM 91 CD LYS A 7 -6.271 4.726 -11.699 1.00 45.40 C ATOM 92 CE LYS A 7 -4.825 5.187 -11.594 1.00 63.21 C ATOM 93 NZ LYS A 7 -4.671 6.620 -11.967 1.00 4.30 N ATOM 0 H LYS A 7 -6.232 0.826 -8.838 1.00 71.03 H new ATOM 0 HA LYS A 7 -4.430 1.853 -10.660 1.00 14.11 H new ATOM 0 HB2 LYS A 7 -6.842 2.679 -9.262 1.00 50.13 H new ATOM 0 HB3 LYS A 7 -5.740 4.035 -9.395 1.00 50.13 H new ATOM 0 HG2 LYS A 7 -5.827 2.639 -11.925 1.00 53.12 H new ATOM 0 HG3 LYS A 7 -7.464 2.969 -11.393 1.00 53.12 H new ATOM 0 HD2 LYS A 7 -6.618 4.844 -12.726 1.00 45.40 H new ATOM 0 HD3 LYS A 7 -6.902 5.359 -11.075 1.00 45.40 H new ATOM 0 HE2 LYS A 7 -4.469 5.037 -10.575 1.00 63.21 H new ATOM 0 HE3 LYS A 7 -4.200 4.574 -12.243 1.00 63.21 H new ATOM 0 HZ1 LYS A 7 -3.858 6.727 -12.606 1.00 4.30 H new ATOM 0 HZ2 LYS A 7 -5.534 6.949 -12.446 1.00 4.30 H new ATOM 0 HZ3 LYS A 7 -4.514 7.187 -11.109 1.00 4.30 H new ATOM 107 N CYS A 8 -2.867 3.571 -9.605 1.00 72.33 N ATOM 108 CA CYS A 8 -1.759 4.285 -8.983 1.00 15.14 C ATOM 109 C CYS A 8 -1.954 5.794 -9.095 1.00 1.51 C ATOM 110 O CYS A 8 -2.761 6.269 -9.895 1.00 3.03 O ATOM 111 CB CYS A 8 -0.435 3.881 -9.632 1.00 63.33 C ATOM 112 SG CYS A 8 -0.224 2.083 -9.835 1.00 74.42 S ATOM 0 H CYS A 8 -2.945 3.710 -10.613 1.00 72.33 H new ATOM 0 HA CYS A 8 -1.734 4.017 -7.927 1.00 15.14 H new ATOM 0 HB2 CYS A 8 -0.362 4.357 -10.610 1.00 63.33 H new ATOM 0 HB3 CYS A 8 0.386 4.266 -9.027 1.00 63.33 H new ATOM 117 N ASP A 9 -1.209 6.543 -8.289 1.00 31.23 N ATOM 118 CA ASP A 9 -1.298 7.998 -8.298 1.00 2.41 C ATOM 119 C ASP A 9 -0.975 8.554 -9.681 1.00 64.35 C ATOM 120 O ASP A 9 -1.301 9.698 -9.994 1.00 61.00 O ATOM 121 CB ASP A 9 -0.346 8.595 -7.260 1.00 50.20 C ATOM 122 CG ASP A 9 -0.954 8.634 -5.872 1.00 21.23 C ATOM 123 OD1 ASP A 9 -2.050 8.065 -5.689 1.00 13.25 O ATOM 124 OD2 ASP A 9 -0.334 9.233 -4.968 1.00 45.55 O ATOM 0 H ASP A 9 -0.537 6.166 -7.621 1.00 31.23 H new ATOM 0 HA ASP A 9 -2.321 8.276 -8.044 1.00 2.41 H new ATOM 0 HB2 ASP A 9 0.573 8.009 -7.235 1.00 50.20 H new ATOM 0 HB3 ASP A 9 -0.072 9.606 -7.562 1.00 50.20 H new ATOM 129 N GLY A 10 -0.330 7.735 -10.507 1.00 24.42 N ATOM 130 CA GLY A 10 0.028 8.162 -11.847 1.00 3.24 C ATOM 131 C GLY A 10 1.528 8.267 -12.041 1.00 11.35 C ATOM 132 O GLY A 10 2.184 7.288 -12.396 1.00 44.13 O ATOM 0 H GLY A 10 -0.049 6.783 -10.272 1.00 24.42 H new ATOM 0 HA2 GLY A 10 -0.380 7.457 -12.571 1.00 3.24 H new ATOM 0 HA3 GLY A 10 -0.430 9.130 -12.051 1.00 3.24 H new ATOM 136 N ILE A 11 2.071 9.457 -11.808 1.00 50.40 N ATOM 137 CA ILE A 11 3.502 9.686 -11.960 1.00 5.20 C ATOM 138 C ILE A 11 4.304 8.813 -11.001 1.00 33.24 C ATOM 139 O ILE A 11 5.508 8.624 -11.175 1.00 51.45 O ATOM 140 CB ILE A 11 3.865 11.163 -11.717 1.00 5.12 C ATOM 141 CG1 ILE A 11 3.384 11.608 -10.334 1.00 41.23 C ATOM 142 CG2 ILE A 11 3.262 12.042 -12.802 1.00 45.31 C ATOM 143 CD1 ILE A 11 4.508 12.001 -9.401 1.00 33.02 C ATOM 0 H ILE A 11 1.541 10.277 -11.513 1.00 50.40 H new ATOM 0 HA ILE A 11 3.756 9.422 -12.987 1.00 5.20 H new ATOM 0 HB ILE A 11 4.949 11.266 -11.754 1.00 5.12 H new ATOM 0 HG12 ILE A 11 2.706 12.453 -10.449 1.00 41.23 H new ATOM 0 HG13 ILE A 11 2.812 10.799 -9.880 1.00 41.23 H new ATOM 0 HG21 ILE A 11 3.527 13.083 -12.616 1.00 45.31 H new ATOM 0 HG22 ILE A 11 3.649 11.737 -13.774 1.00 45.31 H new ATOM 0 HG23 ILE A 11 2.177 11.937 -12.794 1.00 45.31 H new ATOM 0 HD11 ILE A 11 4.094 12.305 -8.440 1.00 33.02 H new ATOM 0 HD12 ILE A 11 5.175 11.151 -9.256 1.00 33.02 H new ATOM 0 HD13 ILE A 11 5.067 12.831 -9.834 1.00 33.02 H new ATOM 155 N ILE A 12 3.627 8.281 -9.988 1.00 61.12 N ATOM 156 CA ILE A 12 4.276 7.425 -9.003 1.00 35.32 C ATOM 157 C ILE A 12 4.008 5.952 -9.293 1.00 74.22 C ATOM 158 O ILE A 12 2.926 5.440 -9.010 1.00 33.24 O ATOM 159 CB ILE A 12 3.800 7.750 -7.575 1.00 35.44 C ATOM 160 CG1 ILE A 12 3.872 9.257 -7.320 1.00 22.52 C ATOM 161 CG2 ILE A 12 4.635 6.993 -6.553 1.00 3.22 C ATOM 162 CD1 ILE A 12 3.407 9.659 -5.938 1.00 34.10 C ATOM 0 H ILE A 12 2.630 8.428 -9.828 1.00 61.12 H new ATOM 0 HA ILE A 12 5.346 7.618 -9.074 1.00 35.32 H new ATOM 0 HB ILE A 12 2.762 7.433 -7.473 1.00 35.44 H new ATOM 0 HG12 ILE A 12 4.900 9.592 -7.461 1.00 22.52 H new ATOM 0 HG13 ILE A 12 3.264 9.773 -8.063 1.00 22.52 H new ATOM 0 HG21 ILE A 12 4.286 7.233 -5.549 1.00 3.22 H new ATOM 0 HG22 ILE A 12 4.536 5.921 -6.725 1.00 3.22 H new ATOM 0 HG23 ILE A 12 5.681 7.282 -6.653 1.00 3.22 H new ATOM 0 HD11 ILE A 12 3.486 10.741 -5.828 1.00 34.10 H new ATOM 0 HD12 ILE A 12 2.369 9.355 -5.800 1.00 34.10 H new ATOM 0 HD13 ILE A 12 4.030 9.172 -5.188 1.00 34.10 H new ATOM 174 N ASN A 13 5.002 5.276 -9.859 1.00 61.50 N ATOM 175 CA ASN A 13 4.874 3.860 -10.187 1.00 5.22 C ATOM 176 C ASN A 13 5.358 2.989 -9.032 1.00 23.51 C ATOM 177 O ASN A 13 5.879 1.894 -9.244 1.00 60.11 O ATOM 178 CB ASN A 13 5.669 3.535 -11.453 1.00 51.04 C ATOM 179 CG ASN A 13 5.136 4.262 -12.673 1.00 35.21 C ATOM 180 OD1 ASN A 13 4.621 3.641 -13.603 1.00 55.31 O ATOM 181 ND2 ASN A 13 5.257 5.584 -12.674 1.00 3.25 N ATOM 0 H ASN A 13 5.905 5.685 -10.100 1.00 61.50 H new ATOM 0 HA ASN A 13 3.820 3.647 -10.363 1.00 5.22 H new ATOM 0 HB2 ASN A 13 6.714 3.804 -11.301 1.00 51.04 H new ATOM 0 HB3 ASN A 13 5.639 2.460 -11.632 1.00 51.04 H new ATOM 0 HD21 ASN A 13 4.916 6.127 -13.468 1.00 3.25 H new ATOM 0 HD22 ASN A 13 5.691 6.057 -11.881 1.00 3.25 H new ATOM 188 N GLN A 14 5.181 3.482 -7.811 1.00 5.44 N ATOM 189 CA GLN A 14 5.600 2.748 -6.622 1.00 42.34 C ATOM 190 C GLN A 14 4.587 1.666 -6.266 1.00 72.20 C ATOM 191 O GLN A 14 3.885 1.765 -5.259 1.00 22.51 O ATOM 192 CB GLN A 14 5.778 3.705 -5.442 1.00 42.33 C ATOM 193 CG GLN A 14 7.186 4.267 -5.321 1.00 74.23 C ATOM 194 CD GLN A 14 7.726 4.776 -6.643 1.00 2.53 C ATOM 195 OE1 GLN A 14 7.605 5.960 -6.961 1.00 65.21 O ATOM 196 NE2 GLN A 14 8.327 3.884 -7.421 1.00 21.33 N ATOM 0 H GLN A 14 4.750 4.386 -7.618 1.00 5.44 H new ATOM 0 HA GLN A 14 6.555 2.269 -6.839 1.00 42.34 H new ATOM 0 HB2 GLN A 14 5.074 4.531 -5.545 1.00 42.33 H new ATOM 0 HB3 GLN A 14 5.524 3.183 -4.520 1.00 42.33 H new ATOM 0 HG2 GLN A 14 7.188 5.080 -4.595 1.00 74.23 H new ATOM 0 HG3 GLN A 14 7.850 3.494 -4.935 1.00 74.23 H new ATOM 0 HE21 GLN A 14 8.405 2.913 -7.118 1.00 21.33 H new ATOM 0 HE22 GLN A 14 8.711 4.169 -8.322 1.00 21.33 H new ATOM 205 N CYS A 15 4.515 0.633 -7.099 1.00 34.33 N ATOM 206 CA CYS A 15 3.587 -0.469 -6.873 1.00 14.22 C ATOM 207 C CYS A 15 4.336 -1.742 -6.491 1.00 2.24 C ATOM 208 O CYS A 15 4.933 -2.404 -7.341 1.00 14.53 O ATOM 209 CB CYS A 15 2.743 -0.717 -8.125 1.00 32.13 C ATOM 210 SG CYS A 15 1.252 -1.721 -7.829 1.00 54.11 S ATOM 0 H CYS A 15 5.088 0.536 -7.937 1.00 34.33 H new ATOM 0 HA CYS A 15 2.930 -0.194 -6.048 1.00 14.22 H new ATOM 0 HB2 CYS A 15 2.444 0.243 -8.545 1.00 32.13 H new ATOM 0 HB3 CYS A 15 3.360 -1.214 -8.874 1.00 32.13 H new ATOM 215 N CYS A 16 4.301 -2.079 -5.206 1.00 21.22 N ATOM 216 CA CYS A 16 4.976 -3.272 -4.709 1.00 62.01 C ATOM 217 C CYS A 16 4.667 -4.479 -5.590 1.00 54.12 C ATOM 218 O CYS A 16 5.523 -4.950 -6.339 1.00 51.31 O ATOM 219 CB CYS A 16 4.555 -3.559 -3.266 1.00 50.54 C ATOM 220 SG CYS A 16 5.253 -2.402 -2.044 1.00 51.24 S ATOM 0 H CYS A 16 3.812 -1.542 -4.490 1.00 21.22 H new ATOM 0 HA CYS A 16 6.050 -3.089 -4.737 1.00 62.01 H new ATOM 0 HB2 CYS A 16 3.467 -3.525 -3.203 1.00 50.54 H new ATOM 0 HB3 CYS A 16 4.858 -4.573 -3.005 1.00 50.54 H new ATOM 0 HG CYS A 16 4.838 -2.725 -0.855 1.00 51.24 H new ATOM 225 N ASP A 17 3.438 -4.974 -5.495 1.00 14.00 N ATOM 226 CA ASP A 17 3.014 -6.125 -6.284 1.00 13.12 C ATOM 227 C ASP A 17 1.887 -5.744 -7.239 1.00 11.22 C ATOM 228 O ASP A 17 1.226 -4.717 -7.080 1.00 32.42 O ATOM 229 CB ASP A 17 2.559 -7.260 -5.365 1.00 74.03 C ATOM 230 CG ASP A 17 2.945 -7.024 -3.918 1.00 55.13 C ATOM 231 OD1 ASP A 17 2.251 -6.237 -3.240 1.00 4.02 O ATOM 232 OD2 ASP A 17 3.939 -7.627 -3.464 1.00 41.21 O ATOM 0 H ASP A 17 2.718 -4.596 -4.879 1.00 14.00 H new ATOM 0 HA ASP A 17 3.866 -6.464 -6.873 1.00 13.12 H new ATOM 0 HB2 ASP A 17 1.477 -7.369 -5.436 1.00 74.03 H new ATOM 0 HB3 ASP A 17 2.997 -8.198 -5.706 1.00 74.03 H new ATOM 237 N PRO A 18 1.662 -6.588 -8.256 1.00 70.43 N ATOM 238 CA PRO A 18 2.443 -7.813 -8.456 1.00 52.10 C ATOM 239 C PRO A 18 3.877 -7.522 -8.885 1.00 72.35 C ATOM 240 O PRO A 18 4.826 -8.064 -8.319 1.00 30.01 O ATOM 241 CB PRO A 18 1.687 -8.538 -9.572 1.00 53.43 C ATOM 242 CG PRO A 18 0.979 -7.457 -10.314 1.00 42.33 C ATOM 243 CD PRO A 18 0.628 -6.413 -9.290 1.00 44.24 C ATOM 0 HA PRO A 18 2.533 -8.393 -7.538 1.00 52.10 H new ATOM 0 HB2 PRO A 18 2.370 -9.083 -10.223 1.00 53.43 H new ATOM 0 HB3 PRO A 18 0.984 -9.266 -9.166 1.00 53.43 H new ATOM 0 HG2 PRO A 18 1.614 -7.039 -11.095 1.00 42.33 H new ATOM 0 HG3 PRO A 18 0.083 -7.841 -10.803 1.00 42.33 H new ATOM 0 HD2 PRO A 18 0.651 -5.410 -9.715 1.00 44.24 H new ATOM 0 HD3 PRO A 18 -0.373 -6.566 -8.887 1.00 44.24 H new ATOM 251 N TRP A 19 4.027 -6.665 -9.888 1.00 54.14 N ATOM 252 CA TRP A 19 5.346 -6.302 -10.393 1.00 62.42 C ATOM 253 C TRP A 19 5.513 -4.788 -10.441 1.00 5.42 C ATOM 254 O TRP A 19 5.914 -4.166 -9.456 1.00 30.03 O ATOM 255 CB TRP A 19 5.563 -6.896 -11.786 1.00 53.22 C ATOM 256 CG TRP A 19 5.842 -8.368 -11.768 1.00 21.24 C ATOM 257 CD1 TRP A 19 5.112 -9.349 -12.377 1.00 45.43 C ATOM 258 CD2 TRP A 19 6.927 -9.026 -11.105 1.00 21.34 C ATOM 259 NE1 TRP A 19 5.679 -10.577 -12.133 1.00 54.42 N ATOM 260 CE2 TRP A 19 6.793 -10.406 -11.356 1.00 23.04 C ATOM 261 CE3 TRP A 19 8.000 -8.585 -10.325 1.00 55.43 C ATOM 262 CZ2 TRP A 19 7.691 -11.344 -10.853 1.00 62.14 C ATOM 263 CZ3 TRP A 19 8.890 -9.517 -9.827 1.00 54.13 C ATOM 264 CH2 TRP A 19 8.732 -10.884 -10.093 1.00 52.43 C ATOM 0 H TRP A 19 3.251 -6.208 -10.368 1.00 54.14 H new ATOM 0 HA TRP A 19 6.093 -6.709 -9.712 1.00 62.42 H new ATOM 0 HB2 TRP A 19 4.678 -6.709 -12.395 1.00 53.22 H new ATOM 0 HB3 TRP A 19 6.395 -6.382 -12.267 1.00 53.22 H new ATOM 0 HD1 TRP A 19 4.221 -9.184 -12.964 1.00 45.43 H new ATOM 0 HE1 TRP A 19 5.327 -11.471 -12.475 1.00 54.42 H new ATOM 0 HE3 TRP A 19 8.131 -7.534 -10.115 1.00 55.43 H new ATOM 0 HZ2 TRP A 19 7.570 -12.398 -11.056 1.00 62.14 H new ATOM 0 HZ3 TRP A 19 9.722 -9.187 -9.222 1.00 54.13 H new ATOM 0 HH2 TRP A 19 9.445 -11.588 -9.690 1.00 52.43 H new ATOM 275 N LEU A 20 5.205 -4.199 -11.591 1.00 14.43 N ATOM 276 CA LEU A 20 5.321 -2.755 -11.766 1.00 53.02 C ATOM 277 C LEU A 20 3.993 -2.152 -12.213 1.00 34.31 C ATOM 278 O LEU A 20 3.106 -2.861 -12.689 1.00 73.34 O ATOM 279 CB LEU A 20 6.410 -2.432 -12.790 1.00 4.11 C ATOM 280 CG LEU A 20 6.396 -3.266 -14.071 1.00 42.04 C ATOM 281 CD1 LEU A 20 6.941 -2.459 -15.240 1.00 30.04 C ATOM 282 CD2 LEU A 20 7.199 -4.545 -13.884 1.00 72.20 C ATOM 0 H LEU A 20 4.873 -4.698 -12.416 1.00 14.43 H new ATOM 0 HA LEU A 20 5.592 -2.318 -10.805 1.00 53.02 H new ATOM 0 HB2 LEU A 20 6.323 -1.381 -13.064 1.00 4.11 H new ATOM 0 HB3 LEU A 20 7.381 -2.557 -12.310 1.00 4.11 H new ATOM 0 HG LEU A 20 5.364 -3.538 -14.293 1.00 42.04 H new ATOM 0 HD11 LEU A 20 6.923 -3.069 -16.143 1.00 30.04 H new ATOM 0 HD12 LEU A 20 6.325 -1.572 -15.389 1.00 30.04 H new ATOM 0 HD13 LEU A 20 7.966 -2.156 -15.027 1.00 30.04 H new ATOM 0 HD21 LEU A 20 7.178 -5.126 -14.806 1.00 72.20 H new ATOM 0 HD22 LEU A 20 8.231 -4.294 -13.637 1.00 72.20 H new ATOM 0 HD23 LEU A 20 6.765 -5.132 -13.075 1.00 72.20 H new ATOM 294 N CYS A 21 3.863 -0.839 -12.058 1.00 11.13 N ATOM 295 CA CYS A 21 2.644 -0.139 -12.446 1.00 64.23 C ATOM 296 C CYS A 21 2.757 0.400 -13.869 1.00 42.52 C ATOM 297 O CYS A 21 3.433 1.401 -14.115 1.00 33.52 O ATOM 298 CB CYS A 21 2.358 1.008 -11.475 1.00 64.02 C ATOM 299 SG CYS A 21 0.653 1.642 -11.556 1.00 14.35 S ATOM 0 H CYS A 21 4.588 -0.238 -11.666 1.00 11.13 H new ATOM 0 HA CYS A 21 1.819 -0.850 -12.410 1.00 64.23 H new ATOM 0 HB2 CYS A 21 2.560 0.669 -10.459 1.00 64.02 H new ATOM 0 HB3 CYS A 21 3.049 1.826 -11.682 1.00 64.02 H new ATOM 304 N THR A 22 2.090 -0.269 -14.805 1.00 4.43 N ATOM 305 CA THR A 22 2.116 0.142 -16.203 1.00 11.12 C ATOM 306 C THR A 22 0.734 0.023 -16.836 1.00 3.40 C ATOM 307 O THR A 22 0.062 -1.003 -16.730 1.00 2.44 O ATOM 308 CB THR A 22 3.116 -0.700 -17.018 1.00 35.24 C ATOM 309 OG1 THR A 22 4.454 -0.274 -16.741 1.00 65.42 O ATOM 310 CG2 THR A 22 2.837 -0.579 -18.508 1.00 52.32 C ATOM 0 H THR A 22 1.525 -1.098 -14.620 1.00 4.43 H new ATOM 0 HA THR A 22 2.432 1.185 -16.220 1.00 11.12 H new ATOM 0 HB THR A 22 3.000 -1.744 -16.727 1.00 35.24 H new ATOM 0 HG1 THR A 22 4.454 0.318 -15.960 1.00 65.42 H new ATOM 0 HG21 THR A 22 3.556 -1.182 -19.063 1.00 52.32 H new ATOM 0 HG22 THR A 22 1.828 -0.932 -18.719 1.00 52.32 H new ATOM 0 HG23 THR A 22 2.928 0.464 -18.812 1.00 52.32 H new ATOM 318 N PRO A 23 0.298 1.097 -17.512 1.00 21.31 N ATOM 319 CA PRO A 23 1.089 2.324 -17.645 1.00 21.23 C ATOM 320 C PRO A 23 1.210 3.081 -16.327 1.00 10.03 C ATOM 321 O PRO A 23 0.551 2.761 -15.337 1.00 5.43 O ATOM 322 CB PRO A 23 0.298 3.147 -18.664 1.00 12.31 C ATOM 323 CG PRO A 23 -1.103 2.655 -18.543 1.00 12.44 C ATOM 324 CD PRO A 23 -1.001 1.195 -18.198 1.00 50.22 C ATOM 0 HA PRO A 23 2.115 2.117 -17.949 1.00 21.23 H new ATOM 0 HB2 PRO A 23 0.363 4.213 -18.448 1.00 12.31 H new ATOM 0 HB3 PRO A 23 0.683 3.002 -19.674 1.00 12.31 H new ATOM 0 HG2 PRO A 23 -1.643 3.202 -17.770 1.00 12.44 H new ATOM 0 HG3 PRO A 23 -1.649 2.798 -19.476 1.00 12.44 H new ATOM 0 HD2 PRO A 23 -1.821 0.876 -17.554 1.00 50.22 H new ATOM 0 HD3 PRO A 23 -1.033 0.568 -19.089 1.00 50.22 H new ATOM 332 N PRO A 24 2.071 4.110 -16.311 1.00 73.41 N ATOM 333 CA PRO A 24 2.297 4.934 -15.120 1.00 41.35 C ATOM 334 C PRO A 24 1.094 5.809 -14.784 1.00 21.33 C ATOM 335 O PRO A 24 0.581 5.770 -13.665 1.00 1.31 O ATOM 336 CB PRO A 24 3.496 5.802 -15.513 1.00 33.14 C ATOM 337 CG PRO A 24 3.445 5.868 -17.000 1.00 51.11 C ATOM 338 CD PRO A 24 2.889 4.547 -17.455 1.00 31.04 C ATOM 0 HA PRO A 24 2.465 4.328 -14.230 1.00 41.35 H new ATOM 0 HB2 PRO A 24 3.427 6.796 -15.070 1.00 33.14 H new ATOM 0 HB3 PRO A 24 4.432 5.363 -15.168 1.00 33.14 H new ATOM 0 HG2 PRO A 24 2.814 6.692 -17.332 1.00 51.11 H new ATOM 0 HG3 PRO A 24 4.438 6.038 -17.417 1.00 51.11 H new ATOM 0 HD2 PRO A 24 2.291 4.653 -18.360 1.00 31.04 H new ATOM 0 HD3 PRO A 24 3.681 3.833 -17.679 1.00 31.04 H new ATOM 346 N ILE A 25 0.649 6.595 -15.758 1.00 32.02 N ATOM 347 CA ILE A 25 -0.495 7.477 -15.564 1.00 11.30 C ATOM 348 C ILE A 25 -1.786 6.815 -16.032 1.00 71.34 C ATOM 349 O ILE A 25 -1.935 6.485 -17.209 1.00 64.25 O ATOM 350 CB ILE A 25 -0.313 8.809 -16.316 1.00 23.01 C ATOM 351 CG1 ILE A 25 1.155 9.242 -16.283 1.00 34.40 C ATOM 352 CG2 ILE A 25 -1.202 9.885 -15.711 1.00 5.14 C ATOM 353 CD1 ILE A 25 1.411 10.563 -16.973 1.00 74.14 C ATOM 0 H ILE A 25 1.063 6.639 -16.689 1.00 32.02 H new ATOM 0 HA ILE A 25 -0.560 7.678 -14.495 1.00 11.30 H new ATOM 0 HB ILE A 25 -0.607 8.665 -17.356 1.00 23.01 H new ATOM 0 HG12 ILE A 25 1.481 9.314 -15.245 1.00 34.40 H new ATOM 0 HG13 ILE A 25 1.764 8.471 -16.755 1.00 34.40 H new ATOM 0 HG21 ILE A 25 -1.062 10.820 -16.253 1.00 5.14 H new ATOM 0 HG22 ILE A 25 -2.245 9.577 -15.782 1.00 5.14 H new ATOM 0 HG23 ILE A 25 -0.937 10.030 -14.664 1.00 5.14 H new ATOM 0 HD11 ILE A 25 2.472 10.807 -16.910 1.00 74.14 H new ATOM 0 HD12 ILE A 25 1.117 10.490 -18.020 1.00 74.14 H new ATOM 0 HD13 ILE A 25 0.830 11.346 -16.487 1.00 74.14 H new ATOM 365 N ILE A 26 -2.718 6.624 -15.104 1.00 45.41 N ATOM 366 CA ILE A 26 -3.997 6.004 -15.423 1.00 34.02 C ATOM 367 C ILE A 26 -3.815 4.547 -15.834 1.00 22.24 C ATOM 368 O ILE A 26 -4.056 4.180 -16.983 1.00 33.13 O ATOM 369 CB ILE A 26 -4.722 6.757 -16.554 1.00 12.43 C ATOM 370 CG1 ILE A 26 -4.719 8.262 -16.277 1.00 44.45 C ATOM 371 CG2 ILE A 26 -6.147 6.244 -16.704 1.00 4.42 C ATOM 372 CD1 ILE A 26 -5.330 8.634 -14.945 1.00 32.42 C ATOM 0 H ILE A 26 -2.611 6.890 -14.125 1.00 45.41 H new ATOM 0 HA ILE A 26 -4.604 6.051 -14.519 1.00 34.02 H new ATOM 0 HB ILE A 26 -4.191 6.577 -17.489 1.00 12.43 H new ATOM 0 HG12 ILE A 26 -3.693 8.627 -16.311 1.00 44.45 H new ATOM 0 HG13 ILE A 26 -5.265 8.770 -17.072 1.00 44.45 H new ATOM 0 HG21 ILE A 26 -6.646 6.786 -17.507 1.00 4.42 H new ATOM 0 HG22 ILE A 26 -6.128 5.180 -16.941 1.00 4.42 H new ATOM 0 HG23 ILE A 26 -6.689 6.398 -15.771 1.00 4.42 H new ATOM 0 HD11 ILE A 26 -5.293 9.716 -14.817 1.00 32.42 H new ATOM 0 HD12 ILE A 26 -6.367 8.300 -14.914 1.00 32.42 H new ATOM 0 HD13 ILE A 26 -4.771 8.155 -14.142 1.00 32.42 H new ATOM 384 N GLY A 27 -3.388 3.719 -14.885 1.00 20.04 N ATOM 385 CA GLY A 27 -3.182 2.310 -15.167 1.00 1.44 C ATOM 386 C GLY A 27 -3.099 1.473 -13.906 1.00 25.10 C ATOM 387 O GLY A 27 -3.189 1.998 -12.796 1.00 60.10 O ATOM 0 H GLY A 27 -3.181 3.999 -13.926 1.00 20.04 H new ATOM 0 HA2 GLY A 27 -3.999 1.944 -15.789 1.00 1.44 H new ATOM 0 HA3 GLY A 27 -2.264 2.188 -15.742 1.00 1.44 H new ATOM 391 N PHE A 28 -2.927 0.166 -14.076 1.00 12.10 N ATOM 392 CA PHE A 28 -2.834 -0.747 -12.942 1.00 54.35 C ATOM 393 C PHE A 28 -1.620 -1.660 -13.078 1.00 20.41 C ATOM 394 O PHE A 28 -1.302 -2.132 -14.170 1.00 74.50 O ATOM 395 CB PHE A 28 -4.109 -1.586 -12.831 1.00 63.31 C ATOM 396 CG PHE A 28 -5.357 -0.832 -13.189 1.00 51.30 C ATOM 397 CD1 PHE A 28 -5.774 -0.742 -14.507 1.00 74.43 C ATOM 398 CD2 PHE A 28 -6.113 -0.212 -12.207 1.00 75.24 C ATOM 399 CE1 PHE A 28 -6.922 -0.048 -14.839 1.00 53.03 C ATOM 400 CE2 PHE A 28 -7.263 0.483 -12.533 1.00 44.44 C ATOM 401 CZ PHE A 28 -7.668 0.565 -13.851 1.00 61.41 C ATOM 0 H PHE A 28 -2.849 -0.285 -14.988 1.00 12.10 H new ATOM 0 HA PHE A 28 -2.719 -0.152 -12.036 1.00 54.35 H new ATOM 0 HB2 PHE A 28 -4.020 -2.455 -13.483 1.00 63.31 H new ATOM 0 HB3 PHE A 28 -4.200 -1.960 -11.811 1.00 63.31 H new ATOM 0 HD1 PHE A 28 -5.195 -1.220 -15.284 1.00 74.43 H new ATOM 0 HD2 PHE A 28 -5.800 -0.272 -11.175 1.00 75.24 H new ATOM 0 HE1 PHE A 28 -7.236 0.015 -15.870 1.00 53.03 H new ATOM 0 HE2 PHE A 28 -7.844 0.961 -11.758 1.00 44.44 H new ATOM 0 HZ PHE A 28 -8.566 1.107 -14.109 1.00 61.41 H new ATOM 411 N CYS A 29 -0.944 -1.905 -11.961 1.00 22.34 N ATOM 412 CA CYS A 29 0.236 -2.761 -11.952 1.00 65.03 C ATOM 413 C CYS A 29 -0.156 -4.230 -12.081 1.00 21.13 C ATOM 414 O CYS A 29 -1.003 -4.725 -11.336 1.00 72.33 O ATOM 415 CB CYS A 29 1.039 -2.546 -10.667 1.00 72.54 C ATOM 416 SG CYS A 29 0.061 -2.728 -9.141 1.00 53.42 S ATOM 0 H CYS A 29 -1.194 -1.522 -11.049 1.00 22.34 H new ATOM 0 HA CYS A 29 0.855 -2.492 -12.808 1.00 65.03 H new ATOM 0 HB2 CYS A 29 1.865 -3.257 -10.644 1.00 72.54 H new ATOM 0 HB3 CYS A 29 1.478 -1.548 -10.688 1.00 72.54 H new ATOM 421 N LEU A 30 0.466 -4.922 -13.029 1.00 51.22 N ATOM 422 CA LEU A 30 0.183 -6.335 -13.256 1.00 13.21 C ATOM 423 C LEU A 30 1.467 -7.111 -13.528 1.00 44.34 C ATOM 424 O LEU A 30 2.488 -6.531 -13.899 1.00 71.13 O ATOM 425 CB LEU A 30 -0.785 -6.500 -14.429 1.00 43.43 C ATOM 426 CG LEU A 30 -0.221 -6.178 -15.814 1.00 31.20 C ATOM 427 CD1 LEU A 30 -1.037 -6.869 -16.896 1.00 11.32 C ATOM 428 CD2 LEU A 30 -0.194 -4.674 -16.043 1.00 4.05 C ATOM 0 H LEU A 30 1.170 -4.528 -13.653 1.00 51.22 H new ATOM 0 HA LEU A 30 -0.278 -6.737 -12.354 1.00 13.21 H new ATOM 0 HB2 LEU A 30 -1.145 -7.529 -14.435 1.00 43.43 H new ATOM 0 HB3 LEU A 30 -1.650 -5.861 -14.253 1.00 43.43 H new ATOM 0 HG LEU A 30 0.802 -6.551 -15.864 1.00 31.20 H new ATOM 0 HD11 LEU A 30 -0.621 -6.629 -17.875 1.00 11.32 H new ATOM 0 HD12 LEU A 30 -1.005 -7.948 -16.743 1.00 11.32 H new ATOM 0 HD13 LEU A 30 -2.071 -6.526 -16.847 1.00 11.32 H new ATOM 0 HD21 LEU A 30 0.210 -4.464 -17.033 1.00 4.05 H new ATOM 0 HD22 LEU A 30 -1.207 -4.277 -15.973 1.00 4.05 H new ATOM 0 HD23 LEU A 30 0.434 -4.202 -15.287 1.00 4.05 H new