USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 197 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.332 (180deg=-0.332) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0.00319 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0.0676 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 144:sc= -0.343 (180deg=-2.54!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.459 8.314 -0.021 1.00 0.00 N ATOM 2 CA GLY A 1 5.036 9.324 -0.965 1.00 0.00 C ATOM 3 C GLY A 1 4.785 8.772 -2.357 1.00 0.00 C ATOM 4 O GLY A 1 3.894 9.244 -3.058 1.00 0.00 O ATOM 0 H2 GLY A 1 5.614 8.752 0.909 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.125 9.796 -0.598 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.798 10.102 -1.021 1.00 0.00 H new ATOM 8 N THR A 2 5.568 7.781 -2.774 1.00 0.00 N ATOM 9 CA THR A 2 5.397 7.207 -4.107 1.00 0.00 C ATOM 10 C THR A 2 4.648 5.878 -4.042 1.00 0.00 C ATOM 11 O THR A 2 5.157 4.917 -3.488 1.00 0.00 O ATOM 12 CB THR A 2 6.763 6.997 -4.787 1.00 0.00 C ATOM 13 OG1 THR A 2 7.529 8.205 -4.705 1.00 0.00 O ATOM 14 CG2 THR A 2 6.594 6.600 -6.247 1.00 0.00 C ATOM 0 H THR A 2 6.316 7.364 -2.220 1.00 0.00 H new ATOM 0 HA THR A 2 4.808 7.911 -4.695 1.00 0.00 H new ATOM 0 HB THR A 2 7.283 6.190 -4.270 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.399 8.071 -5.136 1.00 0.00 H new ATOM 0 HG21 THR A 2 7.575 6.459 -6.701 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.028 5.670 -6.308 1.00 0.00 H new ATOM 0 HG23 THR A 2 6.058 7.387 -6.778 1.00 0.00 H new ATOM 22 N PRO A 3 3.431 5.805 -4.613 1.00 0.00 N ATOM 23 CA PRO A 3 2.615 4.581 -4.612 1.00 0.00 C ATOM 24 C PRO A 3 3.406 3.351 -5.055 1.00 0.00 C ATOM 25 O PRO A 3 4.110 3.383 -6.063 1.00 0.00 O ATOM 26 CB PRO A 3 1.486 4.885 -5.609 1.00 0.00 C ATOM 27 CG PRO A 3 1.872 6.164 -6.280 1.00 0.00 C ATOM 28 CD PRO A 3 2.747 6.899 -5.309 1.00 0.00 C ATOM 0 HA PRO A 3 2.255 4.341 -3.611 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.377 4.079 -6.335 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.529 4.985 -5.098 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.403 5.970 -7.212 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.990 6.753 -6.532 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.450 7.561 -5.815 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.165 7.516 -4.624 1.00 0.00 H new ATOM 36 N CYS A 4 3.293 2.274 -4.285 1.00 0.00 N ATOM 37 CA CYS A 4 4.011 1.036 -4.581 1.00 0.00 C ATOM 38 C CYS A 4 3.264 0.187 -5.601 1.00 0.00 C ATOM 39 O CYS A 4 3.550 -0.999 -5.756 1.00 0.00 O ATOM 40 CB CYS A 4 4.214 0.234 -3.294 1.00 0.00 C ATOM 41 SG CYS A 4 4.915 1.207 -1.923 1.00 0.00 S ATOM 0 H CYS A 4 2.710 2.232 -3.449 1.00 0.00 H new ATOM 0 HA CYS A 4 4.978 1.303 -5.007 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.256 -0.180 -2.980 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.873 -0.609 -3.503 1.00 0.00 H new ATOM 46 N GLY A 5 2.307 0.801 -6.290 1.00 0.00 N ATOM 47 CA GLY A 5 1.527 0.088 -7.284 1.00 0.00 C ATOM 48 C GLY A 5 0.747 -1.059 -6.678 1.00 0.00 C ATOM 49 O GLY A 5 0.526 -2.078 -7.324 1.00 0.00 O ATOM 0 H GLY A 5 2.058 1.783 -6.177 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.837 0.780 -7.768 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.191 -0.295 -8.059 1.00 0.00 H new ATOM 53 N GLU A 6 0.333 -0.881 -5.430 1.00 0.00 N ATOM 54 CA GLU A 6 -0.424 -1.898 -4.717 1.00 0.00 C ATOM 55 C GLU A 6 -1.466 -1.241 -3.824 1.00 0.00 C ATOM 56 O GLU A 6 -1.216 -0.196 -3.215 1.00 0.00 O ATOM 57 CB GLU A 6 0.522 -2.798 -3.908 1.00 0.00 C ATOM 58 CG GLU A 6 -0.165 -3.833 -3.015 1.00 0.00 C ATOM 59 CD GLU A 6 -1.128 -4.762 -3.747 1.00 0.00 C ATOM 60 OE1 GLU A 6 -1.733 -4.341 -4.758 1.00 0.00 O ATOM 61 OE2 GLU A 6 -1.312 -5.902 -3.274 1.00 0.00 O ATOM 0 H GLU A 6 0.511 -0.035 -4.889 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.946 -2.528 -5.437 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.181 -3.321 -4.601 1.00 0.00 H new ATOM 0 HB3 GLU A 6 1.153 -2.166 -3.284 1.00 0.00 H new ATOM 0 HG2 GLU A 6 0.600 -4.436 -2.525 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.711 -3.311 -2.229 1.00 0.00 H new ATOM 68 N SER A 7 -2.636 -1.846 -3.779 1.00 0.00 N ATOM 69 CA SER A 7 -3.747 -1.339 -2.999 1.00 0.00 C ATOM 70 C SER A 7 -3.920 -2.090 -1.686 1.00 0.00 C ATOM 71 O SER A 7 -3.303 -3.121 -1.450 1.00 0.00 O ATOM 72 CB SER A 7 -5.036 -1.417 -3.816 1.00 0.00 C ATOM 73 OG SER A 7 -5.179 -2.683 -4.439 1.00 0.00 O ATOM 0 H SER A 7 -2.844 -2.707 -4.285 1.00 0.00 H new ATOM 0 HA SER A 7 -3.526 -0.300 -2.754 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.892 -1.231 -3.167 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.035 -0.635 -4.575 1.00 0.00 H new ATOM 0 HG SER A 7 -6.013 -2.702 -4.953 1.00 0.00 H new ATOM 79 N CYS A 8 -4.780 -1.549 -0.844 1.00 0.00 N ATOM 80 CA CYS A 8 -5.074 -2.131 0.455 1.00 0.00 C ATOM 81 C CYS A 8 -6.507 -1.790 0.851 1.00 0.00 C ATOM 82 O CYS A 8 -6.770 -1.308 1.949 1.00 0.00 O ATOM 83 CB CYS A 8 -4.084 -1.608 1.499 1.00 0.00 C ATOM 84 SG CYS A 8 -3.867 0.202 1.467 1.00 0.00 S ATOM 0 H CYS A 8 -5.296 -0.692 -1.041 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.972 -3.215 0.401 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.425 -1.906 2.490 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.116 -2.083 1.338 1.00 0.00 H new ATOM 89 N VAL A 9 -7.427 -2.027 -0.078 1.00 0.00 N ATOM 90 CA VAL A 9 -8.839 -1.733 0.137 1.00 0.00 C ATOM 91 C VAL A 9 -9.444 -2.655 1.191 1.00 0.00 C ATOM 92 O VAL A 9 -10.271 -2.239 2.001 1.00 0.00 O ATOM 93 CB VAL A 9 -9.640 -1.857 -1.171 1.00 0.00 C ATOM 94 CG1 VAL A 9 -11.039 -1.280 -1.009 1.00 0.00 C ATOM 95 CG2 VAL A 9 -8.908 -1.180 -2.322 1.00 0.00 C ATOM 0 H VAL A 9 -7.218 -2.425 -0.994 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.898 -0.704 0.493 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.736 -2.917 -1.406 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.585 -1.380 -1.947 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.567 -1.820 -0.223 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.969 -0.226 -0.740 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.494 -1.281 -3.236 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.771 -0.123 -2.094 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.935 -1.651 -2.461 1.00 0.00 H new ATOM 105 N TYR A 10 -9.019 -3.906 1.171 1.00 0.00 N ATOM 106 CA TYR A 10 -9.507 -4.897 2.124 1.00 0.00 C ATOM 107 C TYR A 10 -8.342 -5.546 2.858 1.00 0.00 C ATOM 108 O TYR A 10 -8.331 -5.632 4.083 1.00 0.00 O ATOM 109 CB TYR A 10 -10.328 -5.987 1.420 1.00 0.00 C ATOM 110 CG TYR A 10 -11.669 -5.523 0.887 1.00 0.00 C ATOM 111 CD1 TYR A 10 -11.758 -4.765 -0.274 1.00 0.00 C ATOM 112 CD2 TYR A 10 -12.846 -5.847 1.550 1.00 0.00 C ATOM 113 CE1 TYR A 10 -12.981 -4.343 -0.757 1.00 0.00 C ATOM 114 CE2 TYR A 10 -14.073 -5.428 1.072 1.00 0.00 C ATOM 115 CZ TYR A 10 -14.133 -4.676 -0.081 1.00 0.00 C ATOM 116 OH TYR A 10 -15.351 -4.258 -0.561 1.00 0.00 O ATOM 0 H TYR A 10 -8.335 -4.264 0.504 1.00 0.00 H new ATOM 0 HA TYR A 10 -10.148 -4.379 2.838 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.742 -6.387 0.593 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -10.494 -6.807 2.119 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -10.856 -4.502 -0.807 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -12.801 -6.436 2.454 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -13.033 -3.754 -1.661 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -14.979 -5.688 1.599 1.00 0.00 H new ATOM 0 HH TYR A 10 -16.063 -4.578 0.031 1.00 0.00 H new ATOM 126 N ILE A 11 -7.362 -6.002 2.094 1.00 0.00 N ATOM 127 CA ILE A 11 -6.188 -6.646 2.659 1.00 0.00 C ATOM 128 C ILE A 11 -4.985 -5.716 2.554 1.00 0.00 C ATOM 129 O ILE A 11 -4.730 -5.152 1.491 1.00 0.00 O ATOM 130 CB ILE A 11 -5.883 -7.979 1.932 1.00 0.00 C ATOM 131 CG1 ILE A 11 -7.081 -8.932 2.031 1.00 0.00 C ATOM 132 CG2 ILE A 11 -4.630 -8.639 2.496 1.00 0.00 C ATOM 133 CD1 ILE A 11 -7.460 -9.299 3.452 1.00 0.00 C ATOM 0 H ILE A 11 -7.357 -5.937 1.076 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.390 -6.864 3.708 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.702 -7.754 0.881 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.940 -8.471 1.544 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.853 -9.844 1.479 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.441 -9.573 1.966 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.778 -7.971 2.369 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.774 -8.846 3.556 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -8.315 -9.975 3.437 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -6.617 -9.790 3.938 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -7.721 -8.396 4.004 1.00 0.00 H new ATOM 145 N PRO A 12 -4.234 -5.534 3.652 1.00 0.00 N ATOM 146 CA PRO A 12 -3.060 -4.671 3.659 1.00 0.00 C ATOM 147 C PRO A 12 -1.927 -5.258 2.832 1.00 0.00 C ATOM 148 O PRO A 12 -1.811 -6.477 2.684 1.00 0.00 O ATOM 149 CB PRO A 12 -2.649 -4.579 5.128 1.00 0.00 C ATOM 150 CG PRO A 12 -3.757 -5.216 5.906 1.00 0.00 C ATOM 151 CD PRO A 12 -4.462 -6.151 4.964 1.00 0.00 C ATOM 0 HA PRO A 12 -3.281 -3.697 3.221 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.704 -5.094 5.302 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.507 -3.541 5.429 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.364 -5.757 6.767 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.444 -4.462 6.290 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.050 -7.159 5.013 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.525 -6.229 5.194 1.00 0.00 H new ATOM 159 N CYS A 13 -1.103 -4.385 2.292 1.00 0.00 N ATOM 160 CA CYS A 13 0.020 -4.796 1.463 1.00 0.00 C ATOM 161 C CYS A 13 1.087 -5.497 2.292 1.00 0.00 C ATOM 162 O CYS A 13 1.657 -4.909 3.213 1.00 0.00 O ATOM 163 CB CYS A 13 0.617 -3.572 0.775 1.00 0.00 C ATOM 164 SG CYS A 13 -0.636 -2.458 0.068 1.00 0.00 S ATOM 0 H CYS A 13 -1.188 -3.376 2.412 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.342 -5.501 0.714 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.220 -3.018 1.494 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.289 -3.901 -0.018 1.00 0.00 H new ATOM 169 N ILE A 14 1.359 -6.753 1.954 1.00 0.00 N ATOM 170 CA ILE A 14 2.365 -7.540 2.658 1.00 0.00 C ATOM 171 C ILE A 14 3.756 -6.937 2.454 1.00 0.00 C ATOM 172 O ILE A 14 4.622 -7.018 3.323 1.00 0.00 O ATOM 173 CB ILE A 14 2.348 -9.022 2.200 1.00 0.00 C ATOM 174 CG1 ILE A 14 3.391 -9.841 2.970 1.00 0.00 C ATOM 175 CG2 ILE A 14 2.578 -9.132 0.696 1.00 0.00 C ATOM 176 CD1 ILE A 14 3.366 -11.321 2.647 1.00 0.00 C ATOM 0 H ILE A 14 0.895 -7.249 1.194 1.00 0.00 H new ATOM 0 HA ILE A 14 2.122 -7.515 3.720 1.00 0.00 H new ATOM 0 HB ILE A 14 1.362 -9.431 2.421 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.383 -9.447 2.750 1.00 0.00 H new ATOM 0 HG13 ILE A 14 3.226 -9.709 4.039 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.561 -10.181 0.401 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.791 -8.594 0.167 1.00 0.00 H new ATOM 0 HG23 ILE A 14 3.546 -8.699 0.443 1.00 0.00 H new ATOM 0 HD11 ILE A 14 4.131 -11.834 3.230 1.00 0.00 H new ATOM 0 HD12 ILE A 14 2.387 -11.731 2.894 1.00 0.00 H new ATOM 0 HD13 ILE A 14 3.562 -11.465 1.584 1.00 0.00 H new ATOM 188 N SER A 15 3.952 -6.312 1.300 1.00 0.00 N ATOM 189 CA SER A 15 5.216 -5.678 0.963 1.00 0.00 C ATOM 190 C SER A 15 5.406 -4.363 1.725 1.00 0.00 C ATOM 191 O SER A 15 6.409 -3.675 1.547 1.00 0.00 O ATOM 192 CB SER A 15 5.262 -5.433 -0.544 1.00 0.00 C ATOM 193 OG SER A 15 3.999 -4.985 -1.012 1.00 0.00 O ATOM 0 H SER A 15 3.240 -6.231 0.574 1.00 0.00 H new ATOM 0 HA SER A 15 6.030 -6.341 1.256 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.026 -4.691 -0.775 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.543 -6.351 -1.060 1.00 0.00 H new ATOM 0 HG SER A 15 4.044 -4.831 -1.979 1.00 0.00 H new ATOM 199 N GLY A 16 4.444 -4.029 2.581 1.00 0.00 N ATOM 200 CA GLY A 16 4.510 -2.806 3.364 1.00 0.00 C ATOM 201 C GLY A 16 5.759 -2.713 4.222 1.00 0.00 C ATOM 202 O GLY A 16 6.159 -1.625 4.632 1.00 0.00 O ATOM 0 H GLY A 16 3.610 -4.592 2.748 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.474 -1.949 2.691 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.631 -2.745 4.005 1.00 0.00 H new ATOM 206 N VAL A 17 6.373 -3.858 4.488 1.00 0.00 N ATOM 207 CA VAL A 17 7.582 -3.922 5.299 1.00 0.00 C ATOM 208 C VAL A 17 8.725 -3.117 4.676 1.00 0.00 C ATOM 209 O VAL A 17 9.643 -2.683 5.368 1.00 0.00 O ATOM 210 CB VAL A 17 8.023 -5.391 5.526 1.00 0.00 C ATOM 211 CG1 VAL A 17 8.402 -6.064 4.213 1.00 0.00 C ATOM 212 CG2 VAL A 17 9.170 -5.473 6.526 1.00 0.00 C ATOM 0 H VAL A 17 6.049 -4.764 4.150 1.00 0.00 H new ATOM 0 HA VAL A 17 7.344 -3.476 6.265 1.00 0.00 H new ATOM 0 HB VAL A 17 7.171 -5.928 5.944 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.707 -7.093 4.406 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.544 -6.060 3.541 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.227 -5.522 3.751 1.00 0.00 H new ATOM 0 HG21 VAL A 17 9.458 -6.515 6.665 1.00 0.00 H new ATOM 0 HG22 VAL A 17 10.023 -4.908 6.149 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.851 -5.054 7.481 1.00 0.00 H new ATOM 222 N ILE A 18 8.659 -2.913 3.369 1.00 0.00 N ATOM 223 CA ILE A 18 9.698 -2.156 2.669 1.00 0.00 C ATOM 224 C ILE A 18 9.492 -0.647 2.810 1.00 0.00 C ATOM 225 O ILE A 18 10.274 0.144 2.285 1.00 0.00 O ATOM 226 CB ILE A 18 9.791 -2.520 1.168 1.00 0.00 C ATOM 227 CG1 ILE A 18 8.571 -2.001 0.398 1.00 0.00 C ATOM 228 CG2 ILE A 18 9.930 -4.027 0.998 1.00 0.00 C ATOM 229 CD1 ILE A 18 8.644 -2.247 -1.096 1.00 0.00 C ATOM 0 H ILE A 18 7.906 -3.255 2.772 1.00 0.00 H new ATOM 0 HA ILE A 18 10.637 -2.436 3.147 1.00 0.00 H new ATOM 0 HB ILE A 18 10.677 -2.038 0.755 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.674 -2.478 0.792 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.468 -0.931 0.577 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.994 -4.269 -0.063 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.833 -4.368 1.504 1.00 0.00 H new ATOM 0 HG23 ILE A 18 9.062 -4.524 1.431 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.747 -1.853 -1.574 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.522 -1.747 -1.505 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.715 -3.318 -1.285 1.00 0.00 H new ATOM 241 N GLY A 19 8.444 -0.252 3.521 1.00 0.00 N ATOM 242 CA GLY A 19 8.176 1.159 3.709 1.00 0.00 C ATOM 243 C GLY A 19 6.792 1.545 3.241 1.00 0.00 C ATOM 244 O GLY A 19 6.243 2.565 3.663 1.00 0.00 O ATOM 0 H GLY A 19 7.778 -0.881 3.969 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.284 1.410 4.764 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.918 1.744 3.165 1.00 0.00 H new ATOM 248 N CYS A 20 6.233 0.731 2.360 1.00 0.00 N ATOM 249 CA CYS A 20 4.901 0.986 1.824 1.00 0.00 C ATOM 250 C CYS A 20 3.867 1.020 2.936 1.00 0.00 C ATOM 251 O CYS A 20 3.702 0.064 3.689 1.00 0.00 O ATOM 252 CB CYS A 20 4.510 -0.073 0.798 1.00 0.00 C ATOM 253 SG CYS A 20 5.635 -0.183 -0.631 1.00 0.00 S ATOM 0 H CYS A 20 6.679 -0.112 1.999 1.00 0.00 H new ATOM 0 HA CYS A 20 4.928 1.959 1.333 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.472 -1.044 1.292 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.504 0.141 0.438 1.00 0.00 H new ATOM 258 N SER A 21 3.172 2.130 3.022 1.00 0.00 N ATOM 259 CA SER A 21 2.148 2.319 4.026 1.00 0.00 C ATOM 260 C SER A 21 0.792 2.446 3.359 1.00 0.00 C ATOM 261 O SER A 21 0.662 3.109 2.330 1.00 0.00 O ATOM 262 CB SER A 21 2.444 3.572 4.842 1.00 0.00 C ATOM 263 OG SER A 21 3.761 3.539 5.365 1.00 0.00 O ATOM 0 H SER A 21 3.299 2.928 2.399 1.00 0.00 H new ATOM 0 HA SER A 21 2.139 1.456 4.692 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.320 4.456 4.216 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.727 3.656 5.658 1.00 0.00 H new ATOM 0 HG SER A 21 3.928 4.354 5.883 1.00 0.00 H new ATOM 269 N CYS A 22 -0.212 1.811 3.938 1.00 0.00 N ATOM 270 CA CYS A 22 -1.550 1.868 3.387 1.00 0.00 C ATOM 271 C CYS A 22 -2.126 3.270 3.555 1.00 0.00 C ATOM 272 O CYS A 22 -2.184 3.797 4.666 1.00 0.00 O ATOM 273 CB CYS A 22 -2.453 0.837 4.067 1.00 0.00 C ATOM 274 SG CYS A 22 -4.145 0.769 3.395 1.00 0.00 S ATOM 0 H CYS A 22 -0.124 1.252 4.787 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.500 1.634 2.324 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.996 -0.148 3.972 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.506 1.063 5.132 1.00 0.00 H new ATOM 279 N THR A 23 -2.536 3.874 2.454 1.00 0.00 N ATOM 280 CA THR A 23 -3.095 5.212 2.479 1.00 0.00 C ATOM 281 C THR A 23 -4.313 5.290 1.567 1.00 0.00 C ATOM 282 O THR A 23 -4.199 5.156 0.355 1.00 0.00 O ATOM 283 CB THR A 23 -2.052 6.257 2.032 1.00 0.00 C ATOM 284 OG1 THR A 23 -0.845 6.098 2.791 1.00 0.00 O ATOM 285 CG2 THR A 23 -2.583 7.672 2.212 1.00 0.00 C ATOM 0 H THR A 23 -2.491 3.455 1.525 1.00 0.00 H new ATOM 0 HA THR A 23 -3.392 5.432 3.505 1.00 0.00 H new ATOM 0 HB THR A 23 -1.845 6.097 0.974 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.186 6.763 2.501 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.827 8.388 1.889 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.485 7.801 1.613 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.818 7.842 3.263 1.00 0.00 H new ATOM 293 N ASP A 24 -5.473 5.497 2.173 1.00 0.00 N ATOM 294 CA ASP A 24 -6.742 5.596 1.452 1.00 0.00 C ATOM 295 C ASP A 24 -6.913 4.485 0.414 1.00 0.00 C ATOM 296 O ASP A 24 -7.112 4.741 -0.775 1.00 0.00 O ATOM 297 CB ASP A 24 -6.921 6.970 0.800 1.00 0.00 C ATOM 298 CG ASP A 24 -8.319 7.132 0.236 1.00 0.00 C ATOM 299 OD1 ASP A 24 -9.292 6.933 0.995 1.00 0.00 O ATOM 300 OD2 ASP A 24 -8.459 7.404 -0.974 1.00 0.00 O ATOM 0 H ASP A 24 -5.565 5.602 3.183 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.524 5.469 2.201 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.730 7.752 1.535 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.188 7.096 0.003 1.00 0.00 H new ATOM 305 N LYS A 25 -6.860 3.247 0.894 1.00 0.00 N ATOM 306 CA LYS A 25 -7.047 2.050 0.061 1.00 0.00 C ATOM 307 C LYS A 25 -5.867 1.757 -0.875 1.00 0.00 C ATOM 308 O LYS A 25 -5.946 0.826 -1.677 1.00 0.00 O ATOM 309 CB LYS A 25 -8.329 2.171 -0.779 1.00 0.00 C ATOM 310 CG LYS A 25 -9.563 2.586 0.015 1.00 0.00 C ATOM 311 CD LYS A 25 -10.717 2.961 -0.907 1.00 0.00 C ATOM 312 CE LYS A 25 -10.368 4.140 -1.812 1.00 0.00 C ATOM 313 NZ LYS A 25 -10.275 5.425 -1.066 1.00 0.00 N ATOM 0 H LYS A 25 -6.685 3.038 1.877 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.121 1.217 0.761 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.161 2.898 -1.574 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.526 1.213 -1.260 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.868 1.769 0.669 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.317 3.433 0.656 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.985 2.101 -1.520 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.593 3.211 -0.308 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.418 3.943 -2.309 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.124 4.231 -2.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.517 6.009 -1.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.179 5.934 -1.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.064 5.232 -0.066 1.00 0.00 H new ATOM 327 N VAL A 26 -4.779 2.515 -0.789 1.00 0.00 N ATOM 328 CA VAL A 26 -3.628 2.265 -1.659 1.00 0.00 C ATOM 329 C VAL A 26 -2.307 2.504 -0.919 1.00 0.00 C ATOM 330 O VAL A 26 -2.146 3.496 -0.216 1.00 0.00 O ATOM 331 CB VAL A 26 -3.699 3.112 -2.956 1.00 0.00 C ATOM 332 CG1 VAL A 26 -3.882 4.590 -2.648 1.00 0.00 C ATOM 333 CG2 VAL A 26 -2.465 2.892 -3.822 1.00 0.00 C ATOM 0 H VAL A 26 -4.667 3.294 -0.140 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.664 1.215 -1.948 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.573 2.778 -3.515 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.928 5.153 -3.580 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.808 4.734 -2.092 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.042 4.944 -2.051 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.541 3.498 -4.725 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.574 3.181 -3.265 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.396 1.839 -4.096 1.00 0.00 H new ATOM 343 N CYS A 27 -1.371 1.572 -1.051 1.00 0.00 N ATOM 344 CA CYS A 27 -0.087 1.688 -0.363 1.00 0.00 C ATOM 345 C CYS A 27 0.894 2.610 -1.082 1.00 0.00 C ATOM 346 O CYS A 27 1.119 2.495 -2.291 1.00 0.00 O ATOM 347 CB CYS A 27 0.539 0.312 -0.163 1.00 0.00 C ATOM 348 SG CYS A 27 -0.339 -0.716 1.054 1.00 0.00 S ATOM 0 H CYS A 27 -1.473 0.733 -1.623 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.296 2.140 0.607 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.561 -0.211 -1.119 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.574 0.436 0.157 1.00 0.00 H new ATOM 353 N TYR A 28 1.496 3.508 -0.310 1.00 0.00 N ATOM 354 CA TYR A 28 2.478 4.450 -0.825 1.00 0.00 C ATOM 355 C TYR A 28 3.824 4.208 -0.165 1.00 0.00 C ATOM 356 O TYR A 28 3.901 3.852 1.008 1.00 0.00 O ATOM 357 CB TYR A 28 2.058 5.898 -0.566 1.00 0.00 C ATOM 358 CG TYR A 28 1.046 6.458 -1.544 1.00 0.00 C ATOM 359 CD1 TYR A 28 0.005 5.682 -2.034 1.00 0.00 C ATOM 360 CD2 TYR A 28 1.141 7.773 -1.979 1.00 0.00 C ATOM 361 CE1 TYR A 28 -0.910 6.200 -2.929 1.00 0.00 C ATOM 362 CE2 TYR A 28 0.230 8.298 -2.874 1.00 0.00 C ATOM 363 CZ TYR A 28 -0.794 7.507 -3.346 1.00 0.00 C ATOM 364 OH TYR A 28 -1.703 8.024 -4.239 1.00 0.00 O ATOM 0 H TYR A 28 1.316 3.602 0.690 1.00 0.00 H new ATOM 0 HA TYR A 28 2.549 4.293 -1.901 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.644 5.965 0.440 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.948 6.527 -0.587 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.091 4.656 -1.710 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.942 8.397 -1.611 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.714 5.582 -3.301 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.320 9.323 -3.202 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.480 8.959 -4.429 1.00 0.00 H new ATOM 374 N LEU A 29 4.871 4.431 -0.921 1.00 0.00 N ATOM 375 CA LEU A 29 6.228 4.272 -0.442 1.00 0.00 C ATOM 376 C LEU A 29 6.773 5.636 -0.076 1.00 0.00 C ATOM 377 O LEU A 29 7.419 6.300 -0.893 1.00 0.00 O ATOM 378 CB LEU A 29 7.113 3.614 -1.506 1.00 0.00 C ATOM 379 CG LEU A 29 8.555 3.330 -1.078 1.00 0.00 C ATOM 380 CD1 LEU A 29 8.588 2.336 0.072 1.00 0.00 C ATOM 381 CD2 LEU A 29 9.364 2.809 -2.255 1.00 0.00 C ATOM 0 H LEU A 29 4.808 4.730 -1.894 1.00 0.00 H new ATOM 0 HA LEU A 29 6.228 3.622 0.433 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.650 2.675 -1.809 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.133 4.257 -2.386 1.00 0.00 H new ATOM 0 HG LEU A 29 9.002 4.263 -0.736 1.00 0.00 H new ATOM 0 HD11 LEU A 29 9.622 2.148 0.361 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.042 2.745 0.922 1.00 0.00 H new ATOM 0 HD13 LEU A 29 8.123 1.401 -0.242 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.387 2.612 -1.935 1.00 0.00 H new ATOM 0 HD22 LEU A 29 8.916 1.887 -2.625 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.370 3.554 -3.051 1.00 0.00 H new ATOM 393 N ASN A 30 6.470 6.056 1.146 1.00 0.00 N ATOM 394 CA ASN A 30 6.900 7.353 1.666 1.00 0.00 C ATOM 395 C ASN A 30 6.551 8.486 0.707 1.00 0.00 C ATOM 396 O ASN A 30 7.255 9.489 0.626 1.00 0.00 O ATOM 397 CB ASN A 30 8.404 7.339 1.936 1.00 0.00 C ATOM 398 CG ASN A 30 8.792 6.333 3.003 1.00 0.00 C ATOM 399 OD1 ASN A 30 8.416 6.468 4.164 1.00 0.00 O ATOM 400 ND2 ASN A 30 9.535 5.307 2.612 1.00 0.00 N ATOM 0 H ASN A 30 5.919 5.508 1.807 1.00 0.00 H new ATOM 0 HA ASN A 30 6.367 7.530 2.600 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.934 7.107 1.012 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.724 8.334 2.245 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.814 4.594 3.285 1.00 0.00 H new ATOM 0 HD22 ASN A 30 9.827 5.231 1.638 1.00 0.00 H new TER 407 ASN A 30