USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 180 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 8 ASN : amide:sc= -3.04! C(o=-3!,f=-7.2!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc=-0.00552 X(o=-0.0055,f=-0.04) USER MOD Single : A 24 THR OG1 : rot 101:sc= -1 USER MOD Single : A 28 THR OG1 : rot 24:sc= 0.36 USER MOD Single : A 30 SER OG : rot -10:sc= 0.0765 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 8 -6.461 1.539 4.070 1.00 0.00 N ATOM 2 CA ASN A 8 -6.528 1.633 5.519 1.00 0.00 C ATOM 3 C ASN A 8 -6.575 0.225 6.115 1.00 0.00 C ATOM 4 O ASN A 8 -7.233 -0.002 7.130 1.00 0.00 O ATOM 5 CB ASN A 8 -7.788 2.377 5.964 1.00 0.00 C ATOM 6 CG ASN A 8 -9.035 1.792 5.296 1.00 0.00 C ATOM 7 OD1 ASN A 8 -9.174 0.592 5.124 1.00 0.00 O ATOM 8 ND2 ASN A 8 -9.931 2.705 4.931 1.00 0.00 N ATOM 0 HA ASN A 8 -5.648 2.176 5.863 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.888 2.314 7.048 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.698 3.434 5.713 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -10.798 2.416 4.477 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -9.751 3.694 5.105 1.00 0.00 H new ATOM 15 N GLY A 9 -5.867 -0.684 5.461 1.00 0.00 N ATOM 16 CA GLY A 9 -5.819 -2.064 5.914 1.00 0.00 C ATOM 17 C GLY A 9 -5.934 -3.032 4.735 1.00 0.00 C ATOM 18 O GLY A 9 -5.057 -3.869 4.527 1.00 0.00 O ATOM 0 H GLY A 9 -5.322 -0.492 4.621 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.885 -2.243 6.447 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.629 -2.247 6.620 1.00 0.00 H new ATOM 22 N LEU A 10 -7.023 -2.887 3.995 1.00 0.00 N ATOM 23 CA LEU A 10 -7.265 -3.738 2.843 1.00 0.00 C ATOM 24 C LEU A 10 -6.040 -3.708 1.927 1.00 0.00 C ATOM 25 O LEU A 10 -5.767 -2.698 1.280 1.00 0.00 O ATOM 26 CB LEU A 10 -8.566 -3.338 2.144 1.00 0.00 C ATOM 27 CG LEU A 10 -9.755 -4.276 2.353 1.00 0.00 C ATOM 28 CD1 LEU A 10 -11.031 -3.690 1.743 1.00 0.00 C ATOM 29 CD2 LEU A 10 -9.452 -5.675 1.811 1.00 0.00 C ATOM 0 H LEU A 10 -7.748 -2.192 4.171 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.405 -4.773 3.156 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.849 -2.343 2.488 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.372 -3.262 1.074 1.00 0.00 H new ATOM 0 HG LEU A 10 -9.926 -4.375 3.425 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.861 -4.377 1.906 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -11.254 -2.733 2.215 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -10.888 -3.541 0.673 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -10.314 -6.322 1.972 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -9.239 -5.613 0.744 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -8.587 -6.087 2.330 1.00 0.00 H new ATOM 41 N PRO A 11 -5.315 -4.859 1.898 1.00 0.00 N ATOM 42 CA PRO A 11 -4.125 -4.974 1.072 1.00 0.00 C ATOM 43 C PRO A 11 -4.496 -5.131 -0.404 1.00 0.00 C ATOM 44 O PRO A 11 -4.301 -6.197 -0.986 1.00 0.00 O ATOM 45 CB PRO A 11 -3.375 -6.174 1.628 1.00 0.00 C ATOM 46 CG PRO A 11 -4.392 -6.963 2.436 1.00 0.00 C ATOM 47 CD PRO A 11 -5.608 -6.075 2.650 1.00 0.00 C ATOM 0 HA PRO A 11 -3.501 -4.081 1.106 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.959 -6.781 0.824 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.540 -5.857 2.253 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.673 -7.875 1.909 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.967 -7.266 3.393 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.517 -6.555 2.288 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.760 -5.860 3.708 1.00 0.00 H new ATOM 55 N VAL A 12 -5.024 -4.054 -0.966 1.00 0.00 N ATOM 56 CA VAL A 12 -5.425 -4.059 -2.363 1.00 0.00 C ATOM 57 C VAL A 12 -5.014 -2.735 -3.012 1.00 0.00 C ATOM 58 O VAL A 12 -5.551 -2.356 -4.050 1.00 0.00 O ATOM 59 CB VAL A 12 -6.924 -4.340 -2.477 1.00 0.00 C ATOM 60 CG1 VAL A 12 -7.258 -5.748 -1.979 1.00 0.00 C ATOM 61 CG2 VAL A 12 -7.738 -3.286 -1.725 1.00 0.00 C ATOM 0 H VAL A 12 -5.184 -3.172 -0.480 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.917 -4.858 -2.903 1.00 0.00 H new ATOM 0 HB VAL A 12 -7.196 -4.284 -3.531 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -8.330 -5.922 -2.071 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.719 -6.483 -2.577 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.963 -5.844 -0.934 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.800 -3.509 -1.822 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.460 -3.295 -0.671 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.534 -2.301 -2.145 1.00 0.00 H new ATOM 71 N CYS A 13 -4.065 -2.068 -2.370 1.00 0.00 N ATOM 72 CA CYS A 13 -3.577 -0.795 -2.872 1.00 0.00 C ATOM 73 C CYS A 13 -3.163 -0.981 -4.333 1.00 0.00 C ATOM 74 O CYS A 13 -3.468 -0.143 -5.179 1.00 0.00 O ATOM 75 CB CYS A 13 -2.427 -0.255 -2.018 1.00 0.00 C ATOM 76 SG CYS A 13 -1.431 1.056 -2.815 1.00 0.00 S ATOM 0 H CYS A 13 -3.622 -2.385 -1.508 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.370 -0.049 -2.812 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.837 0.135 -1.086 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.769 -1.083 -1.755 1.00 0.00 H new ATOM 81 N GLY A 14 -2.476 -2.085 -4.585 1.00 0.00 N ATOM 82 CA GLY A 14 -2.017 -2.392 -5.929 1.00 0.00 C ATOM 83 C GLY A 14 -0.565 -1.953 -6.127 1.00 0.00 C ATOM 84 O GLY A 14 0.023 -2.196 -7.180 1.00 0.00 O ATOM 0 H GLY A 14 -2.226 -2.779 -3.880 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.105 -3.463 -6.111 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.654 -1.891 -6.658 1.00 0.00 H new ATOM 88 N GLU A 15 -0.028 -1.314 -5.098 1.00 0.00 N ATOM 89 CA GLU A 15 1.344 -0.839 -5.145 1.00 0.00 C ATOM 90 C GLU A 15 2.122 -1.338 -3.926 1.00 0.00 C ATOM 91 O GLU A 15 1.544 -1.938 -3.020 1.00 0.00 O ATOM 92 CB GLU A 15 1.393 0.688 -5.240 1.00 0.00 C ATOM 93 CG GLU A 15 2.308 1.138 -6.379 1.00 0.00 C ATOM 94 CD GLU A 15 1.504 1.417 -7.651 1.00 0.00 C ATOM 95 OE1 GLU A 15 0.491 2.131 -7.599 1.00 0.00 O ATOM 96 OE2 GLU A 15 1.965 0.864 -8.720 1.00 0.00 O ATOM 0 H GLU A 15 -0.519 -1.114 -4.226 1.00 0.00 H new ATOM 0 HA GLU A 15 1.816 -1.241 -6.041 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.388 1.078 -5.401 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.749 1.103 -4.297 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.849 2.036 -6.082 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.053 0.368 -6.577 1.00 0.00 H new ATOM 104 N THR A 16 3.419 -1.073 -3.942 1.00 0.00 N ATOM 105 CA THR A 16 4.281 -1.488 -2.848 1.00 0.00 C ATOM 106 C THR A 16 4.962 -0.274 -2.215 1.00 0.00 C ATOM 107 O THR A 16 4.760 0.857 -2.658 1.00 0.00 O ATOM 108 CB THR A 16 5.269 -2.523 -3.392 1.00 0.00 C ATOM 109 OG1 THR A 16 4.540 -3.194 -4.416 1.00 0.00 O ATOM 110 CG2 THR A 16 5.582 -3.623 -2.377 1.00 0.00 C ATOM 0 H THR A 16 3.895 -0.576 -4.695 1.00 0.00 H new ATOM 0 HA THR A 16 3.707 -1.953 -2.047 1.00 0.00 H new ATOM 0 HB THR A 16 6.193 -2.024 -3.684 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.107 -3.882 -4.824 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.287 -4.331 -2.813 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.020 -3.179 -1.483 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.663 -4.145 -2.111 1.00 0.00 H new ATOM 118 N CYS A 17 5.753 -0.548 -1.188 1.00 0.00 N ATOM 119 CA CYS A 17 6.465 0.509 -0.489 1.00 0.00 C ATOM 120 C CYS A 17 7.697 -0.102 0.180 1.00 0.00 C ATOM 121 O CYS A 17 7.812 -0.090 1.405 1.00 0.00 O ATOM 122 CB CYS A 17 5.564 1.227 0.519 1.00 0.00 C ATOM 123 SG CYS A 17 4.987 0.186 1.909 1.00 0.00 S ATOM 0 H CYS A 17 5.917 -1.486 -0.823 1.00 0.00 H new ATOM 0 HA CYS A 17 6.781 1.271 -1.202 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.105 2.082 0.924 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.694 1.620 -0.008 1.00 0.00 H new ATOM 128 N VAL A 18 8.586 -0.623 -0.652 1.00 0.00 N ATOM 129 CA VAL A 18 9.805 -1.238 -0.156 1.00 0.00 C ATOM 130 C VAL A 18 10.730 -0.153 0.400 1.00 0.00 C ATOM 131 O VAL A 18 11.618 -0.440 1.201 1.00 0.00 O ATOM 132 CB VAL A 18 10.458 -2.071 -1.260 1.00 0.00 C ATOM 133 CG1 VAL A 18 11.476 -3.054 -0.677 1.00 0.00 C ATOM 134 CG2 VAL A 18 9.402 -2.804 -2.090 1.00 0.00 C ATOM 0 H VAL A 18 8.486 -0.632 -1.667 1.00 0.00 H new ATOM 0 HA VAL A 18 9.581 -1.924 0.661 1.00 0.00 H new ATOM 0 HB VAL A 18 10.992 -1.390 -1.922 1.00 0.00 H new ATOM 0 HG11 VAL A 18 11.925 -3.634 -1.483 1.00 0.00 H new ATOM 0 HG12 VAL A 18 12.254 -2.502 -0.150 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.975 -3.728 0.018 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.892 -3.389 -2.868 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.828 -3.468 -1.444 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.732 -2.078 -2.550 1.00 0.00 H new ATOM 144 N GLY A 19 10.489 1.071 -0.048 1.00 0.00 N ATOM 145 CA GLY A 19 11.289 2.200 0.394 1.00 0.00 C ATOM 146 C GLY A 19 10.489 3.104 1.335 1.00 0.00 C ATOM 147 O GLY A 19 11.023 4.072 1.875 1.00 0.00 O ATOM 0 H GLY A 19 9.751 1.305 -0.712 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.183 1.840 0.903 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.624 2.774 -0.470 1.00 0.00 H new ATOM 151 N GLY A 20 9.222 2.755 1.503 1.00 0.00 N ATOM 152 CA GLY A 20 8.343 3.522 2.369 1.00 0.00 C ATOM 153 C GLY A 20 7.590 4.593 1.577 1.00 0.00 C ATOM 154 O GLY A 20 7.127 5.581 2.146 1.00 0.00 O ATOM 0 H GLY A 20 8.783 1.951 1.054 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.630 2.854 2.853 1.00 0.00 H new ATOM 0 HA3 GLY A 20 8.926 3.993 3.160 1.00 0.00 H new ATOM 158 N THR A 21 7.490 4.361 0.277 1.00 0.00 N ATOM 159 CA THR A 21 6.801 5.292 -0.600 1.00 0.00 C ATOM 160 C THR A 21 5.731 4.566 -1.416 1.00 0.00 C ATOM 161 O THR A 21 5.952 4.230 -2.578 1.00 0.00 O ATOM 162 CB THR A 21 7.851 5.994 -1.463 1.00 0.00 C ATOM 163 OG1 THR A 21 8.608 6.765 -0.534 1.00 0.00 O ATOM 164 CG2 THR A 21 7.238 7.037 -2.400 1.00 0.00 C ATOM 0 H THR A 21 7.875 3.541 -0.191 1.00 0.00 H new ATOM 0 HA THR A 21 6.268 6.052 -0.028 1.00 0.00 H new ATOM 0 HB THR A 21 8.391 5.251 -2.050 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.313 7.252 -1.010 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.027 7.505 -2.989 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.525 6.552 -3.067 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.725 7.798 -1.812 1.00 0.00 H new ATOM 172 N CYS A 22 4.592 4.343 -0.775 1.00 0.00 N ATOM 173 CA CYS A 22 3.488 3.662 -1.427 1.00 0.00 C ATOM 174 C CYS A 22 3.375 4.190 -2.858 1.00 0.00 C ATOM 175 O CYS A 22 3.292 3.411 -3.806 1.00 0.00 O ATOM 176 CB CYS A 22 2.180 3.834 -0.650 1.00 0.00 C ATOM 177 SG CYS A 22 0.778 2.840 -1.278 1.00 0.00 S ATOM 0 H CYS A 22 4.411 4.622 0.189 1.00 0.00 H new ATOM 0 HA CYS A 22 3.682 2.590 -1.451 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.356 3.570 0.393 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.898 4.887 -0.669 1.00 0.00 H new ATOM 182 N ASN A 23 3.375 5.510 -2.970 1.00 0.00 N ATOM 183 CA ASN A 23 3.274 6.151 -4.269 1.00 0.00 C ATOM 184 C ASN A 23 1.857 5.968 -4.815 1.00 0.00 C ATOM 185 O ASN A 23 1.591 6.269 -5.978 1.00 0.00 O ATOM 186 CB ASN A 23 4.249 5.526 -5.269 1.00 0.00 C ATOM 187 CG ASN A 23 4.683 6.547 -6.325 1.00 0.00 C ATOM 188 OD1 ASN A 23 5.296 7.559 -6.032 1.00 0.00 O ATOM 189 ND2 ASN A 23 4.329 6.223 -7.566 1.00 0.00 N ATOM 0 H ASN A 23 3.443 6.153 -2.181 1.00 0.00 H new ATOM 0 HA ASN A 23 3.513 7.207 -4.143 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.125 5.149 -4.741 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.778 4.672 -5.756 1.00 0.00 H new ATOM 0 HD21 ASN A 23 4.571 6.839 -8.342 1.00 0.00 H new ATOM 0 HD22 ASN A 23 3.816 5.359 -7.741 1.00 0.00 H new ATOM 196 N THR A 24 0.983 5.476 -3.950 1.00 0.00 N ATOM 197 CA THR A 24 -0.401 5.249 -4.329 1.00 0.00 C ATOM 198 C THR A 24 -1.326 6.199 -3.567 1.00 0.00 C ATOM 199 O THR A 24 -1.037 6.575 -2.431 1.00 0.00 O ATOM 200 CB THR A 24 -0.720 3.771 -4.095 1.00 0.00 C ATOM 201 OG1 THR A 24 0.510 3.104 -4.363 1.00 0.00 O ATOM 202 CG2 THR A 24 -1.686 3.208 -5.138 1.00 0.00 C ATOM 0 H THR A 24 1.207 5.228 -2.986 1.00 0.00 H new ATOM 0 HA THR A 24 -0.562 5.467 -5.385 1.00 0.00 H new ATOM 0 HB THR A 24 -1.148 3.645 -3.100 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.954 2.885 -3.517 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.879 2.156 -4.925 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.623 3.763 -5.103 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.246 3.303 -6.131 1.00 0.00 H new ATOM 210 N PRO A 25 -2.448 6.572 -4.239 1.00 0.00 N ATOM 211 CA PRO A 25 -3.417 7.471 -3.636 1.00 0.00 C ATOM 212 C PRO A 25 -4.251 6.749 -2.575 1.00 0.00 C ATOM 213 O PRO A 25 -4.592 5.578 -2.739 1.00 0.00 O ATOM 214 CB PRO A 25 -4.253 7.985 -4.798 1.00 0.00 C ATOM 215 CG PRO A 25 -4.026 7.007 -5.939 1.00 0.00 C ATOM 216 CD PRO A 25 -2.823 6.148 -5.584 1.00 0.00 C ATOM 0 HA PRO A 25 -2.947 8.297 -3.103 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -5.308 8.033 -4.529 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.950 8.993 -5.081 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -4.908 6.385 -6.090 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -3.851 7.543 -6.872 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -3.073 5.087 -5.609 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -2.006 6.300 -6.289 1.00 0.00 H new ATOM 224 N GLY A 26 -4.554 7.476 -1.510 1.00 0.00 N ATOM 225 CA GLY A 26 -5.340 6.920 -0.422 1.00 0.00 C ATOM 226 C GLY A 26 -4.864 5.510 -0.067 1.00 0.00 C ATOM 227 O GLY A 26 -5.670 4.588 0.042 1.00 0.00 O ATOM 0 H GLY A 26 -4.269 8.446 -1.377 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.263 7.565 0.453 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.392 6.892 -0.706 1.00 0.00 H new ATOM 231 N CYS A 27 -3.555 5.387 0.102 1.00 0.00 N ATOM 232 CA CYS A 27 -2.962 4.105 0.443 1.00 0.00 C ATOM 233 C CYS A 27 -2.484 4.167 1.895 1.00 0.00 C ATOM 234 O CYS A 27 -2.605 5.203 2.548 1.00 0.00 O ATOM 235 CB CYS A 27 -1.829 3.734 -0.515 1.00 0.00 C ATOM 236 SG CYS A 27 -0.158 3.754 0.229 1.00 0.00 S ATOM 0 H CYS A 27 -2.889 6.154 0.009 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.709 3.318 0.341 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.021 2.738 -0.915 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.844 4.425 -1.358 1.00 0.00 H new ATOM 241 N THR A 28 -1.953 3.046 2.358 1.00 0.00 N ATOM 242 CA THR A 28 -1.456 2.959 3.721 1.00 0.00 C ATOM 243 C THR A 28 -0.235 2.040 3.787 1.00 0.00 C ATOM 244 O THR A 28 -0.325 0.917 4.282 1.00 0.00 O ATOM 245 CB THR A 28 -2.610 2.503 4.617 1.00 0.00 C ATOM 246 OG1 THR A 28 -3.289 3.711 4.949 1.00 0.00 O ATOM 247 CG2 THR A 28 -2.126 1.965 5.965 1.00 0.00 C ATOM 0 H THR A 28 -1.856 2.189 1.813 1.00 0.00 H new ATOM 0 HA THR A 28 -1.112 3.929 4.079 1.00 0.00 H new ATOM 0 HB THR A 28 -3.186 1.733 4.104 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.114 4.385 4.259 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.984 1.655 6.562 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.470 1.110 5.801 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.579 2.746 6.493 1.00 0.00 H new ATOM 255 N CYS A 29 0.877 2.548 3.279 1.00 0.00 N ATOM 256 CA CYS A 29 2.115 1.786 3.274 1.00 0.00 C ATOM 257 C CYS A 29 2.183 0.974 4.568 1.00 0.00 C ATOM 258 O CYS A 29 2.316 1.536 5.654 1.00 0.00 O ATOM 259 CB CYS A 29 3.336 2.692 3.104 1.00 0.00 C ATOM 260 SG CYS A 29 4.949 1.835 3.217 1.00 0.00 S ATOM 0 H CYS A 29 0.948 3.479 2.867 1.00 0.00 H new ATOM 0 HA CYS A 29 2.125 1.109 2.420 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.271 3.188 2.135 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.301 3.472 3.864 1.00 0.00 H new ATOM 265 N SER A 30 2.090 -0.339 4.410 1.00 0.00 N ATOM 266 CA SER A 30 2.140 -1.235 5.552 1.00 0.00 C ATOM 267 C SER A 30 3.323 -2.196 5.412 1.00 0.00 C ATOM 268 O SER A 30 3.703 -2.862 6.374 1.00 0.00 O ATOM 269 CB SER A 30 0.833 -2.019 5.695 1.00 0.00 C ATOM 270 OG SER A 30 0.947 -3.079 6.642 1.00 0.00 O ATOM 0 H SER A 30 1.980 -0.803 3.508 1.00 0.00 H new ATOM 0 HA SER A 30 2.272 -0.635 6.452 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.036 -1.342 6.003 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.548 -2.428 4.726 1.00 0.00 H new ATOM 0 HG SER A 30 1.888 -3.195 6.892 1.00 0.00 H new ATOM 276 N TRP A 31 3.870 -2.237 4.207 1.00 0.00 N ATOM 277 CA TRP A 31 5.002 -3.106 3.929 1.00 0.00 C ATOM 278 C TRP A 31 4.550 -4.553 4.137 1.00 0.00 C ATOM 279 O TRP A 31 3.860 -4.857 5.109 1.00 0.00 O ATOM 280 CB TRP A 31 6.209 -2.726 4.789 1.00 0.00 C ATOM 281 CG TRP A 31 7.493 -2.493 3.991 1.00 0.00 C ATOM 282 CD1 TRP A 31 8.027 -1.325 3.610 1.00 0.00 C ATOM 283 CD2 TRP A 31 8.390 -3.507 3.488 1.00 0.00 C ATOM 284 NE1 TRP A 31 9.197 -1.509 2.902 1.00 0.00 N ATOM 285 CE2 TRP A 31 9.424 -2.879 2.824 1.00 0.00 C ATOM 286 CE3 TRP A 31 8.327 -4.908 3.589 1.00 0.00 C ATOM 287 CZ2 TRP A 31 10.474 -3.572 2.212 1.00 0.00 C ATOM 288 CZ3 TRP A 31 9.386 -5.586 2.972 1.00 0.00 C ATOM 289 CH2 TRP A 31 10.435 -4.969 2.301 1.00 0.00 C ATOM 0 H TRP A 31 3.551 -1.683 3.412 1.00 0.00 H new ATOM 0 HA TRP A 31 5.333 -2.990 2.897 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.973 -1.821 5.349 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.385 -3.516 5.519 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.596 -0.360 3.830 1.00 0.00 H new ATOM 0 HE1 TRP A 31 9.787 -0.776 2.508 1.00 0.00 H new ATOM 0 HE3 TRP A 31 7.526 -5.420 4.101 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 11.272 -3.057 1.698 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 9.387 -6.665 3.021 1.00 0.00 H new ATOM 0 HH2 TRP A 31 11.216 -5.564 1.851 1.00 0.00 H new ATOM 300 N PRO A 32 4.968 -5.429 3.184 1.00 0.00 N ATOM 301 CA PRO A 32 5.782 -4.985 2.065 1.00 0.00 C ATOM 302 C PRO A 32 4.939 -4.221 1.043 1.00 0.00 C ATOM 303 O PRO A 32 5.471 -3.451 0.245 1.00 0.00 O ATOM 304 CB PRO A 32 6.397 -6.254 1.499 1.00 0.00 C ATOM 305 CG PRO A 32 5.546 -7.400 2.022 1.00 0.00 C ATOM 306 CD PRO A 32 4.678 -6.859 3.146 1.00 0.00 C ATOM 0 HA PRO A 32 6.559 -4.280 2.363 1.00 0.00 H new ATOM 0 HB2 PRO A 32 6.398 -6.235 0.409 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.434 -6.361 1.817 1.00 0.00 H new ATOM 0 HG2 PRO A 32 4.926 -7.810 1.225 1.00 0.00 H new ATOM 0 HG3 PRO A 32 6.178 -8.211 2.384 1.00 0.00 H new ATOM 0 HD2 PRO A 32 3.621 -7.044 2.954 1.00 0.00 H new ATOM 0 HD3 PRO A 32 4.917 -7.337 4.096 1.00 0.00 H new ATOM 314 N VAL A 33 3.637 -4.461 1.099 1.00 0.00 N ATOM 315 CA VAL A 33 2.715 -3.805 0.187 1.00 0.00 C ATOM 316 C VAL A 33 1.822 -2.844 0.975 1.00 0.00 C ATOM 317 O VAL A 33 1.490 -3.107 2.131 1.00 0.00 O ATOM 318 CB VAL A 33 1.921 -4.853 -0.597 1.00 0.00 C ATOM 319 CG1 VAL A 33 1.518 -4.318 -1.973 1.00 0.00 C ATOM 320 CG2 VAL A 33 2.710 -6.156 -0.724 1.00 0.00 C ATOM 0 H VAL A 33 3.199 -5.101 1.762 1.00 0.00 H new ATOM 0 HA VAL A 33 3.260 -3.213 -0.548 1.00 0.00 H new ATOM 0 HB VAL A 33 1.008 -5.068 -0.041 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.955 -5.082 -2.510 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.899 -3.429 -1.851 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.413 -4.061 -2.540 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.123 -6.883 -1.285 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.647 -5.964 -1.247 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.923 -6.551 0.269 1.00 0.00 H new ATOM 330 N CYS A 34 1.460 -1.752 0.320 1.00 0.00 N ATOM 331 CA CYS A 34 0.612 -0.750 0.945 1.00 0.00 C ATOM 332 C CYS A 34 -0.832 -1.255 0.910 1.00 0.00 C ATOM 333 O CYS A 34 -1.162 -2.150 0.135 1.00 0.00 O ATOM 334 CB CYS A 34 0.757 0.614 0.268 1.00 0.00 C ATOM 335 SG CYS A 34 -0.301 0.857 -1.205 1.00 0.00 S ATOM 0 H CYS A 34 1.738 -1.538 -0.638 1.00 0.00 H new ATOM 0 HA CYS A 34 0.919 -0.603 1.980 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.526 1.392 0.996 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.798 0.750 -0.024 1.00 0.00 H new ATOM 340 N THR A 35 -1.654 -0.657 1.761 1.00 0.00 N ATOM 341 CA THR A 35 -3.055 -1.034 1.837 1.00 0.00 C ATOM 342 C THR A 35 -3.948 0.196 1.665 1.00 0.00 C ATOM 343 O THR A 35 -3.456 1.296 1.418 1.00 0.00 O ATOM 344 CB THR A 35 -3.276 -1.764 3.165 1.00 0.00 C ATOM 345 OG1 THR A 35 -2.672 -0.912 4.134 1.00 0.00 O ATOM 346 CG2 THR A 35 -2.472 -3.062 3.258 1.00 0.00 C ATOM 0 H THR A 35 -1.376 0.085 2.403 1.00 0.00 H new ATOM 0 HA THR A 35 -3.327 -1.711 1.027 1.00 0.00 H new ATOM 0 HB THR A 35 -4.337 -1.983 3.287 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.770 -1.308 5.025 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.664 -3.541 4.218 1.00 0.00 H new ATOM 0 HG22 THR A 35 -2.770 -3.733 2.452 1.00 0.00 H new ATOM 0 HG23 THR A 35 -1.409 -2.839 3.170 1.00 0.00 H new ATOM 354 N ARG A 36 -5.246 -0.031 1.802 1.00 0.00 N ATOM 355 CA ARG A 36 -6.213 1.045 1.664 1.00 0.00 C ATOM 356 C ARG A 36 -7.086 1.138 2.917 1.00 0.00 C ATOM 357 O ARG A 36 -8.200 0.618 2.941 1.00 0.00 O ATOM 358 CB ARG A 36 -7.108 0.828 0.442 1.00 0.00 C ATOM 359 CG ARG A 36 -6.903 1.937 -0.591 1.00 0.00 C ATOM 360 CD ARG A 36 -8.064 2.933 -0.566 1.00 0.00 C ATOM 361 NE ARG A 36 -8.940 2.719 -1.739 1.00 0.00 N ATOM 362 CZ ARG A 36 -9.967 3.516 -2.064 1.00 0.00 C ATOM 363 NH1 ARG A 36 -10.255 4.582 -1.306 1.00 0.00 N ATOM 364 NH2 ARG A 36 -10.709 3.245 -3.147 1.00 0.00 N ATOM 0 H ARG A 36 -5.651 -0.944 2.007 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.659 1.974 1.534 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.886 -0.139 -0.009 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -8.153 0.803 0.752 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.968 2.459 -0.389 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -6.816 1.500 -1.586 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -8.637 2.813 0.353 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -7.679 3.953 -0.570 1.00 0.00 H new ATOM 0 HE ARG A 36 -8.750 1.915 -2.337 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -9.692 4.788 -0.480 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -11.037 5.188 -1.554 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -10.492 2.432 -3.724 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -11.491 3.852 -3.394 1.00 0.00 H new TER 378 ARG A 36