USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 216 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+ -137:sc= 0.632 (180deg=0.107) USER MOD Single : A 13 ASN : amide:sc= 0.0195 X(o=0.02,f=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -10.100 -1.964 -0.392 1.00 0.00 N ATOM 2 CA CYS A 1 -8.619 -2.031 -0.497 1.00 0.00 C ATOM 3 C CYS A 1 -8.114 -1.245 -1.721 1.00 0.00 C ATOM 4 O CYS A 1 -8.860 -1.084 -2.690 1.00 0.00 O ATOM 5 CB CYS A 1 -8.161 -3.490 -0.578 1.00 0.00 C ATOM 6 SG CYS A 1 -9.190 -4.542 -1.650 1.00 0.00 S ATOM 0 H1 CYS A 1 -10.371 -1.802 0.599 1.00 0.00 H new ATOM 0 H2 CYS A 1 -10.455 -1.183 -0.980 1.00 0.00 H new ATOM 0 H3 CYS A 1 -10.512 -2.860 -0.721 1.00 0.00 H new ATOM 0 HA CYS A 1 -8.194 -1.574 0.397 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -7.134 -3.516 -0.942 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -8.154 -3.912 0.427 1.00 0.00 H new ATOM 13 N PRO A 2 -6.839 -0.741 -1.700 1.00 0.00 N ATOM 14 CA PRO A 2 -6.278 0.041 -2.818 1.00 0.00 C ATOM 15 C PRO A 2 -5.696 -0.823 -3.958 1.00 0.00 C ATOM 16 O PRO A 2 -5.741 -2.055 -3.901 1.00 0.00 O ATOM 17 CB PRO A 2 -5.180 0.854 -2.123 1.00 0.00 C ATOM 18 CG PRO A 2 -4.690 -0.009 -1.010 1.00 0.00 C ATOM 19 CD PRO A 2 -5.851 -0.877 -0.588 1.00 0.00 C ATOM 0 HA PRO A 2 -7.038 0.637 -3.322 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -4.374 1.097 -2.815 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -5.571 1.798 -1.745 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -3.849 -0.620 -1.336 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.338 0.598 -0.176 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.544 -1.914 -0.454 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.272 -0.544 0.361 1.00 0.00 H new ATOM 27 N GLY A 3 -5.155 -0.143 -4.982 1.00 0.00 N ATOM 28 CA GLY A 3 -4.555 -0.812 -6.130 1.00 0.00 C ATOM 29 C GLY A 3 -3.227 -0.195 -6.517 1.00 0.00 C ATOM 30 O GLY A 3 -2.540 0.380 -5.672 1.00 0.00 O ATOM 0 H GLY A 3 -5.125 0.875 -5.031 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -4.411 -1.868 -5.900 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -5.239 -0.761 -6.977 1.00 0.00 H new ATOM 34 N GLU A 4 -2.876 -0.301 -7.806 1.00 0.00 N ATOM 35 CA GLU A 4 -1.611 0.240 -8.326 1.00 0.00 C ATOM 36 C GLU A 4 -1.649 1.773 -8.422 1.00 0.00 C ATOM 37 O GLU A 4 -2.418 2.340 -9.207 1.00 0.00 O ATOM 38 CB GLU A 4 -1.296 -0.377 -9.695 1.00 0.00 C ATOM 39 CG GLU A 4 0.193 -0.553 -9.965 1.00 0.00 C ATOM 40 CD GLU A 4 0.471 -1.168 -11.323 1.00 0.00 C ATOM 41 OE1 GLU A 4 0.616 -0.406 -12.301 1.00 0.00 O ATOM 42 OE2 GLU A 4 0.544 -2.412 -11.408 1.00 0.00 O ATOM 0 H GLU A 4 -3.453 -0.759 -8.511 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.819 -0.025 -7.625 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.785 -1.348 -9.766 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.724 0.254 -10.474 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.687 0.417 -9.901 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.627 -1.183 -9.189 1.00 0.00 H new ATOM 49 N GLY A 5 -0.814 2.422 -7.600 1.00 0.00 N ATOM 50 CA GLY A 5 -0.739 3.877 -7.575 1.00 0.00 C ATOM 51 C GLY A 5 -1.716 4.500 -6.592 1.00 0.00 C ATOM 52 O GLY A 5 -2.219 5.600 -6.831 1.00 0.00 O ATOM 0 H GLY A 5 -0.184 1.957 -6.946 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.275 4.180 -7.314 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.939 4.264 -8.574 1.00 0.00 H new ATOM 56 N GLU A 6 -1.980 3.794 -5.484 1.00 0.00 N ATOM 57 CA GLU A 6 -2.909 4.278 -4.459 1.00 0.00 C ATOM 58 C GLU A 6 -2.265 4.256 -3.071 1.00 0.00 C ATOM 59 O GLU A 6 -1.255 3.578 -2.858 1.00 0.00 O ATOM 60 CB GLU A 6 -4.188 3.433 -4.469 1.00 0.00 C ATOM 61 CG GLU A 6 -5.158 3.808 -5.579 1.00 0.00 C ATOM 62 CD GLU A 6 -6.417 2.965 -5.562 1.00 0.00 C ATOM 63 OE1 GLU A 6 -7.362 3.323 -4.829 1.00 0.00 O ATOM 64 OE2 GLU A 6 -6.458 1.945 -6.282 1.00 0.00 O ATOM 0 H GLU A 6 -1.563 2.887 -5.277 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.163 5.312 -4.691 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.918 2.382 -4.574 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.691 3.539 -3.508 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.428 4.859 -5.481 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -4.662 3.695 -6.543 1.00 0.00 H new ATOM 71 N GLU A 7 -2.866 5.006 -2.131 1.00 0.00 N ATOM 72 CA GLU A 7 -2.371 5.091 -0.752 1.00 0.00 C ATOM 73 C GLU A 7 -2.810 3.868 0.061 1.00 0.00 C ATOM 74 O GLU A 7 -3.999 3.536 0.104 1.00 0.00 O ATOM 75 CB GLU A 7 -2.877 6.379 -0.091 1.00 0.00 C ATOM 76 CG GLU A 7 -1.931 6.948 0.960 1.00 0.00 C ATOM 77 CD GLU A 7 -2.460 8.220 1.592 1.00 0.00 C ATOM 78 OE1 GLU A 7 -3.171 8.124 2.614 1.00 0.00 O ATOM 79 OE2 GLU A 7 -2.163 9.313 1.065 1.00 0.00 O ATOM 0 H GLU A 7 -3.701 5.565 -2.306 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.281 5.109 -0.777 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.041 7.131 -0.863 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -3.843 6.182 0.373 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.766 6.202 1.737 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.963 7.150 0.501 1.00 0.00 H new ATOM 86 N CYS A 8 -1.834 3.213 0.695 1.00 0.00 N ATOM 87 CA CYS A 8 -2.092 2.018 1.498 1.00 0.00 C ATOM 88 C CYS A 8 -1.456 2.123 2.882 1.00 0.00 C ATOM 89 O CYS A 8 -0.434 2.788 3.058 1.00 0.00 O ATOM 90 CB CYS A 8 -1.557 0.778 0.776 1.00 0.00 C ATOM 91 SG CYS A 8 0.167 0.937 0.192 1.00 0.00 S ATOM 0 H CYS A 8 -0.854 3.493 0.666 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.171 1.931 1.628 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.624 -0.077 1.449 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.200 0.563 -0.078 1.00 0.00 H new ATOM 96 N ASP A 9 -2.083 1.458 3.855 1.00 0.00 N ATOM 97 CA ASP A 9 -1.598 1.434 5.233 1.00 0.00 C ATOM 98 C ASP A 9 -1.084 0.033 5.577 1.00 0.00 C ATOM 99 O ASP A 9 -1.511 -0.957 4.975 1.00 0.00 O ATOM 100 CB ASP A 9 -2.715 1.849 6.201 1.00 0.00 C ATOM 101 CG ASP A 9 -2.183 2.381 7.521 1.00 0.00 C ATOM 102 OD1 ASP A 9 -1.612 3.493 7.526 1.00 0.00 O ATOM 103 OD2 ASP A 9 -2.338 1.688 8.547 1.00 0.00 O ATOM 0 H ASP A 9 -2.939 0.923 3.708 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.778 2.145 5.333 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.333 2.613 5.729 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -3.360 0.992 6.394 1.00 0.00 H new ATOM 108 N VAL A 10 -0.169 -0.036 6.544 1.00 0.00 N ATOM 109 CA VAL A 10 0.420 -1.314 6.972 1.00 0.00 C ATOM 110 C VAL A 10 -0.183 -1.816 8.296 1.00 0.00 C ATOM 111 O VAL A 10 0.250 -2.845 8.828 1.00 0.00 O ATOM 112 CB VAL A 10 1.974 -1.227 7.100 1.00 0.00 C ATOM 113 CG1 VAL A 10 2.622 -1.137 5.724 1.00 0.00 C ATOM 114 CG2 VAL A 10 2.415 -0.046 7.972 1.00 0.00 C ATOM 0 H VAL A 10 0.184 0.777 7.049 1.00 0.00 H new ATOM 0 HA VAL A 10 0.176 -2.033 6.190 1.00 0.00 H new ATOM 0 HB VAL A 10 2.307 -2.141 7.592 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.705 -1.077 5.835 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.365 -2.022 5.142 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.260 -0.247 5.209 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.503 -0.025 8.033 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.058 0.885 7.531 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.998 -0.157 8.973 1.00 0.00 H new ATOM 124 N GLU A 11 -1.185 -1.095 8.811 1.00 0.00 N ATOM 125 CA GLU A 11 -1.829 -1.456 10.074 1.00 0.00 C ATOM 126 C GLU A 11 -3.159 -2.178 9.855 1.00 0.00 C ATOM 127 O GLU A 11 -3.398 -3.226 10.462 1.00 0.00 O ATOM 128 CB GLU A 11 -2.045 -0.207 10.945 1.00 0.00 C ATOM 129 CG GLU A 11 -0.766 0.360 11.557 1.00 0.00 C ATOM 130 CD GLU A 11 -0.303 -0.407 12.784 1.00 0.00 C ATOM 131 OE1 GLU A 11 0.475 -1.371 12.623 1.00 0.00 O ATOM 132 OE2 GLU A 11 -0.720 -0.042 13.903 1.00 0.00 O ATOM 0 H GLU A 11 -1.566 -0.258 8.370 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.160 -2.144 10.591 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.518 0.566 10.340 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.740 -0.454 11.748 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.025 0.347 10.808 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.931 1.403 11.828 1.00 0.00 H new ATOM 139 N PHE A 12 -4.024 -1.618 8.990 1.00 0.00 N ATOM 140 CA PHE A 12 -5.347 -2.214 8.720 1.00 0.00 C ATOM 141 C PHE A 12 -5.842 -1.978 7.278 1.00 0.00 C ATOM 142 O PHE A 12 -6.947 -2.409 6.928 1.00 0.00 O ATOM 143 CB PHE A 12 -6.394 -1.691 9.734 1.00 0.00 C ATOM 144 CG PHE A 12 -6.492 -0.187 9.825 1.00 0.00 C ATOM 145 CD1 PHE A 12 -7.359 0.516 9.003 1.00 0.00 C ATOM 146 CD2 PHE A 12 -5.718 0.517 10.734 1.00 0.00 C ATOM 147 CE1 PHE A 12 -7.451 1.892 9.084 1.00 0.00 C ATOM 148 CE2 PHE A 12 -5.805 1.893 10.819 1.00 0.00 C ATOM 149 CZ PHE A 12 -6.673 2.583 9.993 1.00 0.00 C ATOM 0 H PHE A 12 -3.834 -0.761 8.470 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.226 -3.291 8.837 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -7.372 -2.089 9.463 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.152 -2.086 10.721 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -7.970 -0.018 8.291 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.039 -0.016 11.383 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.131 2.427 8.437 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.195 2.430 11.531 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.743 3.659 10.058 1.00 0.00 H new ATOM 159 N ASN A 13 -5.029 -1.315 6.442 1.00 0.00 N ATOM 160 CA ASN A 13 -5.425 -1.031 5.057 1.00 0.00 C ATOM 161 C ASN A 13 -4.313 -1.424 4.050 1.00 0.00 C ATOM 162 O ASN A 13 -3.770 -0.560 3.352 1.00 0.00 O ATOM 163 CB ASN A 13 -5.807 0.451 4.913 1.00 0.00 C ATOM 164 CG ASN A 13 -6.786 0.698 3.778 1.00 0.00 C ATOM 165 OD1 ASN A 13 -8.002 0.658 3.970 1.00 0.00 O ATOM 166 ND2 ASN A 13 -6.258 0.956 2.587 1.00 0.00 N ATOM 0 H ASN A 13 -4.104 -0.969 6.698 1.00 0.00 H new ATOM 0 HA ASN A 13 -6.296 -1.642 4.821 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.245 0.801 5.848 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.905 1.039 4.744 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.866 1.131 1.787 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.245 0.979 2.473 1.00 0.00 H new ATOM 173 N PRO A 14 -3.956 -2.743 3.952 1.00 0.00 N ATOM 174 CA PRO A 14 -2.918 -3.215 3.010 1.00 0.00 C ATOM 175 C PRO A 14 -3.407 -3.236 1.552 1.00 0.00 C ATOM 176 O PRO A 14 -4.583 -2.968 1.285 1.00 0.00 O ATOM 177 CB PRO A 14 -2.611 -4.633 3.511 1.00 0.00 C ATOM 178 CG PRO A 14 -3.854 -5.095 4.197 1.00 0.00 C ATOM 179 CD PRO A 14 -4.515 -3.861 4.755 1.00 0.00 C ATOM 0 HA PRO A 14 -2.048 -2.559 2.994 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.352 -5.293 2.684 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.763 -4.632 4.196 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.515 -5.608 3.499 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.619 -5.803 4.992 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.600 -3.914 4.660 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.294 -3.737 5.815 1.00 0.00 H new ATOM 187 N CYS A 15 -2.496 -3.557 0.618 1.00 0.00 N ATOM 188 CA CYS A 15 -2.827 -3.623 -0.810 1.00 0.00 C ATOM 189 C CYS A 15 -3.526 -4.947 -1.140 1.00 0.00 C ATOM 190 O CYS A 15 -3.154 -5.996 -0.608 1.00 0.00 O ATOM 191 CB CYS A 15 -1.555 -3.475 -1.655 1.00 0.00 C ATOM 192 SG CYS A 15 -0.521 -2.028 -1.238 1.00 0.00 S ATOM 0 H CYS A 15 -1.522 -3.775 0.830 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.506 -2.804 -1.045 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.954 -4.377 -1.543 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.839 -3.410 -2.705 1.00 0.00 H new ATOM 197 N CYS A 16 -4.539 -4.884 -2.020 1.00 0.00 N ATOM 198 CA CYS A 16 -5.310 -6.076 -2.418 1.00 0.00 C ATOM 199 C CYS A 16 -4.568 -6.916 -3.478 1.00 0.00 C ATOM 200 O CYS A 16 -4.400 -8.122 -3.277 1.00 0.00 O ATOM 201 CB CYS A 16 -6.701 -5.678 -2.930 1.00 0.00 C ATOM 202 SG CYS A 16 -8.075 -6.221 -1.867 1.00 0.00 S ATOM 0 H CYS A 16 -4.844 -4.021 -2.470 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.426 -6.696 -1.529 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.742 -4.593 -3.030 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.841 -6.096 -3.927 1.00 0.00 H new ATOM 207 N PRO A 17 -4.108 -6.313 -4.626 1.00 0.00 N ATOM 208 CA PRO A 17 -3.379 -7.062 -5.669 1.00 0.00 C ATOM 209 C PRO A 17 -1.930 -7.403 -5.232 1.00 0.00 C ATOM 210 O PRO A 17 -1.525 -6.987 -4.143 1.00 0.00 O ATOM 211 CB PRO A 17 -3.397 -6.091 -6.859 1.00 0.00 C ATOM 212 CG PRO A 17 -3.472 -4.732 -6.262 1.00 0.00 C ATOM 213 CD PRO A 17 -4.272 -4.879 -5.001 1.00 0.00 C ATOM 0 HA PRO A 17 -3.830 -8.029 -5.893 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -2.501 -6.202 -7.470 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.251 -6.282 -7.508 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.476 -4.344 -6.049 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.948 -4.030 -6.947 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.903 -4.218 -4.217 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.320 -4.628 -5.163 1.00 0.00 H new ATOM 221 N PRO A 18 -1.127 -8.173 -6.046 1.00 0.00 N ATOM 222 CA PRO A 18 0.267 -8.520 -5.684 1.00 0.00 C ATOM 223 C PRO A 18 1.213 -7.303 -5.722 1.00 0.00 C ATOM 224 O PRO A 18 2.145 -7.235 -6.535 1.00 0.00 O ATOM 225 CB PRO A 18 0.670 -9.573 -6.737 1.00 0.00 C ATOM 226 CG PRO A 18 -0.596 -9.984 -7.408 1.00 0.00 C ATOM 227 CD PRO A 18 -1.497 -8.789 -7.342 1.00 0.00 C ATOM 0 HA PRO A 18 0.338 -8.887 -4.660 1.00 0.00 H new ATOM 0 HB2 PRO A 18 1.376 -9.157 -7.456 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.159 -10.427 -6.268 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -0.413 -10.280 -8.441 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -1.045 -10.841 -6.906 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -1.329 -8.108 -8.177 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.549 -9.073 -7.370 1.00 0.00 H new ATOM 235 N LEU A 19 0.952 -6.346 -4.826 1.00 0.00 N ATOM 236 CA LEU A 19 1.752 -5.123 -4.722 1.00 0.00 C ATOM 237 C LEU A 19 2.229 -4.908 -3.284 1.00 0.00 C ATOM 238 O LEU A 19 1.676 -5.487 -2.344 1.00 0.00 O ATOM 239 CB LEU A 19 0.944 -3.892 -5.187 1.00 0.00 C ATOM 240 CG LEU A 19 0.279 -3.979 -6.575 1.00 0.00 C ATOM 241 CD1 LEU A 19 -0.627 -2.779 -6.794 1.00 0.00 C ATOM 242 CD2 LEU A 19 1.315 -4.042 -7.689 1.00 0.00 C ATOM 0 H LEU A 19 0.184 -6.397 -4.156 1.00 0.00 H new ATOM 0 HA LEU A 19 2.619 -5.241 -5.372 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.165 -3.699 -4.449 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.609 -3.028 -5.183 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.309 -4.897 -6.603 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.092 -2.849 -7.777 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.401 -2.762 -6.027 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.039 -1.863 -6.736 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.810 -4.103 -8.653 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.935 -3.146 -7.660 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.943 -4.922 -7.553 1.00 0.00 H new ATOM 254 N THR A 20 3.258 -4.067 -3.129 1.00 0.00 N ATOM 255 CA THR A 20 3.827 -3.756 -1.816 1.00 0.00 C ATOM 256 C THR A 20 3.565 -2.293 -1.435 1.00 0.00 C ATOM 257 O THR A 20 3.485 -1.424 -2.307 1.00 0.00 O ATOM 258 CB THR A 20 5.355 -4.070 -1.762 1.00 0.00 C ATOM 259 OG1 THR A 20 5.900 -3.698 -0.486 1.00 0.00 O ATOM 260 CG2 THR A 20 6.139 -3.366 -2.873 1.00 0.00 C ATOM 0 H THR A 20 3.715 -3.587 -3.904 1.00 0.00 H new ATOM 0 HA THR A 20 3.329 -4.397 -1.088 1.00 0.00 H new ATOM 0 HB THR A 20 5.457 -5.145 -1.912 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.858 -3.903 -0.467 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.196 -3.619 -2.789 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.765 -3.690 -3.844 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.015 -2.287 -2.778 1.00 0.00 H new ATOM 268 N CYS A 21 3.438 -2.042 -0.128 1.00 0.00 N ATOM 269 CA CYS A 21 3.195 -0.692 0.386 1.00 0.00 C ATOM 270 C CYS A 21 4.516 -0.014 0.761 1.00 0.00 C ATOM 271 O CYS A 21 5.168 -0.395 1.743 1.00 0.00 O ATOM 272 CB CYS A 21 2.260 -0.751 1.600 1.00 0.00 C ATOM 273 SG CYS A 21 1.292 0.769 1.873 1.00 0.00 S ATOM 0 H CYS A 21 3.500 -2.759 0.595 1.00 0.00 H new ATOM 0 HA CYS A 21 2.717 -0.102 -0.396 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.573 -1.588 1.475 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.853 -0.956 2.491 1.00 0.00 H new ATOM 278 N ILE A 22 4.913 0.981 -0.041 1.00 0.00 N ATOM 279 CA ILE A 22 6.161 1.719 0.191 1.00 0.00 C ATOM 280 C ILE A 22 5.889 3.236 0.207 1.00 0.00 C ATOM 281 O ILE A 22 5.230 3.743 -0.705 1.00 0.00 O ATOM 282 CB ILE A 22 7.256 1.412 -0.885 1.00 0.00 C ATOM 283 CG1 ILE A 22 7.268 -0.087 -1.270 1.00 0.00 C ATOM 284 CG2 ILE A 22 8.637 1.841 -0.371 1.00 0.00 C ATOM 285 CD1 ILE A 22 7.992 -0.394 -2.574 1.00 0.00 C ATOM 0 H ILE A 22 4.388 1.294 -0.857 1.00 0.00 H new ATOM 0 HA ILE A 22 6.540 1.388 1.158 1.00 0.00 H new ATOM 0 HB ILE A 22 7.015 1.983 -1.781 1.00 0.00 H new ATOM 0 HG12 ILE A 22 7.738 -0.653 -0.465 1.00 0.00 H new ATOM 0 HG13 ILE A 22 6.239 -0.438 -1.348 1.00 0.00 H new ATOM 0 HG21 ILE A 22 9.391 1.623 -1.128 1.00 0.00 H new ATOM 0 HG22 ILE A 22 8.631 2.911 -0.162 1.00 0.00 H new ATOM 0 HG23 ILE A 22 8.871 1.295 0.543 1.00 0.00 H new ATOM 0 HD11 ILE A 22 7.953 -1.466 -2.768 1.00 0.00 H new ATOM 0 HD12 ILE A 22 7.510 0.141 -3.392 1.00 0.00 H new ATOM 0 HD13 ILE A 22 9.032 -0.077 -2.496 1.00 0.00 H new ATOM 297 N PRO A 23 6.389 3.991 1.241 1.00 0.00 N ATOM 298 CA PRO A 23 7.183 3.452 2.374 1.00 0.00 C ATOM 299 C PRO A 23 6.342 2.651 3.385 1.00 0.00 C ATOM 300 O PRO A 23 6.797 1.625 3.900 1.00 0.00 O ATOM 301 CB PRO A 23 7.759 4.712 3.032 1.00 0.00 C ATOM 302 CG PRO A 23 6.809 5.808 2.689 1.00 0.00 C ATOM 303 CD PRO A 23 6.239 5.463 1.340 1.00 0.00 C ATOM 0 HA PRO A 23 7.936 2.743 2.030 1.00 0.00 H new ATOM 0 HB2 PRO A 23 7.842 4.588 4.112 1.00 0.00 H new ATOM 0 HB3 PRO A 23 8.760 4.928 2.658 1.00 0.00 H new ATOM 0 HG2 PRO A 23 6.020 5.887 3.436 1.00 0.00 H new ATOM 0 HG3 PRO A 23 7.319 6.771 2.661 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.194 5.762 1.262 1.00 0.00 H new ATOM 0 HD3 PRO A 23 6.776 5.972 0.540 1.00 0.00 H new ATOM 311 N GLY A 24 5.119 3.136 3.657 1.00 0.00 N ATOM 312 CA GLY A 24 4.222 2.478 4.602 1.00 0.00 C ATOM 313 C GLY A 24 4.538 2.809 6.054 1.00 0.00 C ATOM 314 O GLY A 24 4.475 1.930 6.918 1.00 0.00 O ATOM 0 H GLY A 24 4.736 3.981 3.233 1.00 0.00 H new ATOM 0 HA2 GLY A 24 3.195 2.771 4.384 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.282 1.399 4.460 1.00 0.00 H new ATOM 318 N ASP A 25 4.883 4.079 6.319 1.00 0.00 N ATOM 319 CA ASP A 25 5.216 4.532 7.672 1.00 0.00 C ATOM 320 C ASP A 25 4.659 5.950 7.943 1.00 0.00 C ATOM 321 O ASP A 25 5.385 6.938 7.780 1.00 0.00 O ATOM 322 CB ASP A 25 6.741 4.505 7.891 1.00 0.00 C ATOM 323 CG ASP A 25 7.296 3.094 7.961 1.00 0.00 C ATOM 324 OD1 ASP A 25 7.358 2.534 9.075 1.00 0.00 O ATOM 325 OD2 ASP A 25 7.670 2.551 6.900 1.00 0.00 O ATOM 0 H ASP A 25 4.938 4.810 5.609 1.00 0.00 H new ATOM 0 HA ASP A 25 4.748 3.846 8.377 1.00 0.00 H new ATOM 0 HB2 ASP A 25 7.230 5.044 7.080 1.00 0.00 H new ATOM 0 HB3 ASP A 25 6.981 5.032 8.814 1.00 0.00 H new ATOM 330 N PRO A 26 3.351 6.087 8.335 1.00 0.00 N ATOM 331 CA PRO A 26 2.392 4.974 8.524 1.00 0.00 C ATOM 332 C PRO A 26 1.722 4.539 7.214 1.00 0.00 C ATOM 333 O PRO A 26 1.419 3.356 7.030 1.00 0.00 O ATOM 334 CB PRO A 26 1.337 5.567 9.481 1.00 0.00 C ATOM 335 CG PRO A 26 1.761 6.979 9.762 1.00 0.00 C ATOM 336 CD PRO A 26 2.704 7.367 8.661 1.00 0.00 C ATOM 0 HA PRO A 26 2.888 4.080 8.903 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.346 5.543 9.028 1.00 0.00 H new ATOM 0 HB3 PRO A 26 1.281 4.988 10.403 1.00 0.00 H new ATOM 0 HG2 PRO A 26 0.899 7.645 9.787 1.00 0.00 H new ATOM 0 HG3 PRO A 26 2.249 7.052 10.734 1.00 0.00 H new ATOM 0 HD2 PRO A 26 2.177 7.786 7.804 1.00 0.00 H new ATOM 0 HD3 PRO A 26 3.426 8.115 8.989 1.00 0.00 H new ATOM 344 N TYR A 27 1.499 5.509 6.318 1.00 0.00 N ATOM 345 CA TYR A 27 0.857 5.258 5.025 1.00 0.00 C ATOM 346 C TYR A 27 1.872 5.329 3.886 1.00 0.00 C ATOM 347 O TYR A 27 2.918 5.972 4.017 1.00 0.00 O ATOM 348 CB TYR A 27 -0.268 6.277 4.782 1.00 0.00 C ATOM 349 CG TYR A 27 -1.373 6.252 5.820 1.00 0.00 C ATOM 350 CD1 TYR A 27 -1.227 6.913 7.033 1.00 0.00 C ATOM 351 CD2 TYR A 27 -2.559 5.569 5.584 1.00 0.00 C ATOM 352 CE1 TYR A 27 -2.232 6.896 7.982 1.00 0.00 C ATOM 353 CE2 TYR A 27 -3.569 5.545 6.528 1.00 0.00 C ATOM 354 CZ TYR A 27 -3.400 6.210 7.725 1.00 0.00 C ATOM 355 OH TYR A 27 -4.403 6.189 8.667 1.00 0.00 O ATOM 0 H TYR A 27 1.758 6.484 6.469 1.00 0.00 H new ATOM 0 HA TYR A 27 0.434 4.254 5.049 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.165 7.277 4.754 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.704 6.091 3.801 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.312 7.450 7.238 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.695 5.048 4.648 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.103 7.417 8.919 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.485 5.009 6.329 1.00 0.00 H new ATOM 0 HH TYR A 27 -5.158 5.663 8.329 1.00 0.00 H new ATOM 365 N GLY A 28 1.546 4.664 2.771 1.00 0.00 N ATOM 366 CA GLY A 28 2.421 4.655 1.610 1.00 0.00 C ATOM 367 C GLY A 28 1.665 4.447 0.312 1.00 0.00 C ATOM 368 O GLY A 28 0.487 4.805 0.212 1.00 0.00 O ATOM 0 H GLY A 28 0.685 4.130 2.656 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.965 5.598 1.562 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.163 3.865 1.725 1.00 0.00 H new ATOM 372 N ILE A 29 2.349 3.868 -0.677 1.00 0.00 N ATOM 373 CA ILE A 29 1.753 3.603 -1.991 1.00 0.00 C ATOM 374 C ILE A 29 1.986 2.141 -2.387 1.00 0.00 C ATOM 375 O ILE A 29 3.014 1.550 -2.040 1.00 0.00 O ATOM 376 CB ILE A 29 2.335 4.555 -3.099 1.00 0.00 C ATOM 377 CG1 ILE A 29 2.333 6.046 -2.655 1.00 0.00 C ATOM 378 CG2 ILE A 29 1.593 4.391 -4.437 1.00 0.00 C ATOM 379 CD1 ILE A 29 0.965 6.642 -2.316 1.00 0.00 C ATOM 0 H ILE A 29 3.321 3.572 -0.593 1.00 0.00 H new ATOM 0 HA ILE A 29 0.683 3.797 -1.913 1.00 0.00 H new ATOM 0 HB ILE A 29 3.373 4.255 -3.245 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.977 6.145 -1.781 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.780 6.642 -3.450 1.00 0.00 H new ATOM 0 HG21 ILE A 29 2.024 5.065 -5.177 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.690 3.362 -4.783 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.538 4.629 -4.300 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.085 7.684 -2.020 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.317 6.586 -3.190 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.517 6.081 -1.496 1.00 0.00 H new ATOM 391 N CYS A 30 1.017 1.576 -3.119 1.00 0.00 N ATOM 392 CA CYS A 30 1.089 0.192 -3.594 1.00 0.00 C ATOM 393 C CYS A 30 1.890 0.124 -4.906 1.00 0.00 C ATOM 394 O CYS A 30 1.414 0.570 -5.956 1.00 0.00 O ATOM 395 CB CYS A 30 -0.325 -0.366 -3.802 1.00 0.00 C ATOM 396 SG CYS A 30 -1.338 -0.491 -2.287 1.00 0.00 S ATOM 0 H CYS A 30 0.166 2.064 -3.396 1.00 0.00 H new ATOM 0 HA CYS A 30 1.597 -0.414 -2.844 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.847 0.268 -4.519 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.246 -1.356 -4.251 1.00 0.00 H new ATOM 401 N TYR A 31 3.112 -0.420 -4.827 1.00 0.00 N ATOM 402 CA TYR A 31 3.989 -0.527 -5.998 1.00 0.00 C ATOM 403 C TYR A 31 4.075 -1.964 -6.513 1.00 0.00 C ATOM 404 O TYR A 31 3.791 -2.915 -5.778 1.00 0.00 O ATOM 405 CB TYR A 31 5.394 -0.015 -5.659 1.00 0.00 C ATOM 406 CG TYR A 31 5.456 1.464 -5.330 1.00 0.00 C ATOM 407 CD1 TYR A 31 5.525 2.421 -6.336 1.00 0.00 C ATOM 408 CD2 TYR A 31 5.449 1.901 -4.011 1.00 0.00 C ATOM 409 CE1 TYR A 31 5.584 3.769 -6.037 1.00 0.00 C ATOM 410 CE2 TYR A 31 5.508 3.247 -3.704 1.00 0.00 C ATOM 411 CZ TYR A 31 5.576 4.176 -4.720 1.00 0.00 C ATOM 412 OH TYR A 31 5.635 5.517 -4.418 1.00 0.00 O ATOM 0 H TYR A 31 3.514 -0.792 -3.966 1.00 0.00 H new ATOM 0 HA TYR A 31 3.556 0.089 -6.786 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.779 -0.581 -4.811 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.055 -0.216 -6.502 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.533 2.106 -7.369 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.397 1.176 -3.212 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.636 4.499 -6.831 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.501 3.569 -2.673 1.00 0.00 H new ATOM 0 HH TYR A 31 5.619 5.634 -3.445 1.00 0.00 H new ATOM 422 N ILE A 32 4.475 -2.102 -7.785 1.00 0.00 N ATOM 423 CA ILE A 32 4.621 -3.409 -8.434 1.00 0.00 C ATOM 424 C ILE A 32 6.064 -3.924 -8.299 1.00 0.00 C ATOM 425 O ILE A 32 7.014 -3.252 -8.711 1.00 0.00 O ATOM 426 CB ILE A 32 4.154 -3.359 -9.938 1.00 0.00 C ATOM 427 CG1 ILE A 32 4.204 -4.748 -10.608 1.00 0.00 C ATOM 428 CG2 ILE A 32 4.959 -2.349 -10.764 1.00 0.00 C ATOM 429 CD1 ILE A 32 2.975 -5.601 -10.362 1.00 0.00 C ATOM 0 H ILE A 32 4.705 -1.313 -8.389 1.00 0.00 H new ATOM 0 HA ILE A 32 3.968 -4.117 -7.923 1.00 0.00 H new ATOM 0 HB ILE A 32 3.116 -3.027 -9.916 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.332 -4.616 -11.682 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.082 -5.283 -10.245 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.600 -2.352 -11.793 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.837 -1.352 -10.340 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.014 -2.624 -10.747 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.091 -6.560 -10.867 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.856 -5.767 -9.291 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.094 -5.090 -10.751 1.00 0.00 H new ATOM 441 N ILE A 33 6.199 -5.116 -7.712 1.00 0.00 N ATOM 442 CA ILE A 33 7.508 -5.737 -7.510 1.00 0.00 C ATOM 443 C ILE A 33 7.699 -6.946 -8.429 1.00 0.00 C ATOM 444 O ILE A 33 6.843 -7.854 -8.398 1.00 0.00 O ATOM 445 CB ILE A 33 7.764 -6.147 -6.028 1.00 0.00 C ATOM 446 CG1 ILE A 33 6.530 -6.798 -5.369 1.00 0.00 C ATOM 447 CG2 ILE A 33 8.211 -4.937 -5.224 1.00 0.00 C ATOM 448 CD1 ILE A 33 6.532 -8.310 -5.429 1.00 0.00 C ATOM 449 OXT ILE A 33 8.703 -6.972 -9.171 1.00 0.00 O ATOM 0 H ILE A 33 5.415 -5.670 -7.368 1.00 0.00 H new ATOM 0 HA ILE A 33 8.243 -4.974 -7.767 1.00 0.00 H new ATOM 0 HB ILE A 33 8.554 -6.898 -6.034 1.00 0.00 H new ATOM 0 HG12 ILE A 33 6.479 -6.485 -4.326 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.630 -6.425 -5.858 1.00 0.00 H new ATOM 0 HG21 ILE A 33 8.388 -5.232 -4.190 1.00 0.00 H new ATOM 0 HG22 ILE A 33 9.131 -4.537 -5.649 1.00 0.00 H new ATOM 0 HG23 ILE A 33 7.435 -4.172 -5.255 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.634 -8.694 -4.946 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.551 -8.633 -6.470 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.413 -8.693 -4.914 1.00 0.00 H new TER 461 ILE A 33