USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 227 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 Set 1.1: A 32 TYR OH : rot 180:sc= 1.04 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.551 K(o=1.6,f=-1.2) USER MOD Set 2.1: A 2 GLN : amide:sc= -1.63 K(o=-1.6,f=-0.42) USER MOD Set 2.2: A 13 TYR OH : rot 30:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -0.507 X(o=-0.51,f=-0.02) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.814 K(o=0.81,f=-1.1) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0251 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0409 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0102 USER MOD Single : A 23 THR OG1 : rot -50:sc= 0.454 USER MOD Single : A 24 THR OG1 : rot 0:sc= 1.2 USER MOD Single : A 26 GLN : amide:sc= -1.44! K(o=-1.4!,f=-0.64) USER MOD Single : A 29 ASN : amide:sc= -0.2 X(o=-0.2,f=-0.2) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N GLN A 2 -5.231 6.293 -1.923 1.00 0.00 N ATOM 17 CA GLN A 2 -3.998 6.484 -1.220 1.00 0.00 C ATOM 18 C GLN A 2 -3.019 7.156 -2.188 1.00 0.00 C ATOM 19 O GLN A 2 -2.990 6.814 -3.379 1.00 0.00 O ATOM 20 CB GLN A 2 -3.425 5.148 -0.741 1.00 0.00 C ATOM 21 CG GLN A 2 -2.297 5.325 0.257 1.00 0.00 C ATOM 22 CD GLN A 2 -2.787 5.847 1.595 1.00 0.00 C ATOM 23 OE1 GLN A 2 -2.093 6.604 2.266 1.00 0.00 O ATOM 24 NE2 GLN A 2 -3.931 5.388 2.036 1.00 0.00 N ATOM 0 HA GLN A 2 -4.164 7.102 -0.338 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.220 4.558 -0.285 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.061 4.584 -1.600 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -1.793 4.370 0.405 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.559 6.015 -0.151 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.486 4.760 1.455 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -4.267 5.659 2.960 1.00 0.00 H new ATOM 33 N SER A 3 -2.274 8.108 -1.712 1.00 0.00 N ATOM 34 CA SER A 3 -1.342 8.842 -2.537 1.00 0.00 C ATOM 35 C SER A 3 -0.017 8.077 -2.714 1.00 0.00 C ATOM 36 O SER A 3 0.240 7.068 -2.035 1.00 0.00 O ATOM 37 CB SER A 3 -1.082 10.192 -1.882 1.00 0.00 C ATOM 38 OG SER A 3 -2.311 10.836 -1.585 1.00 0.00 O ATOM 0 H SER A 3 -2.290 8.404 -0.736 1.00 0.00 H new ATOM 0 HA SER A 3 -1.774 8.974 -3.529 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.504 10.056 -0.968 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.486 10.818 -2.546 1.00 0.00 H new ATOM 0 HG SER A 3 -2.133 11.702 -1.163 1.00 0.00 H new ATOM 44 N HIS A 4 0.809 8.569 -3.619 1.00 0.00 N ATOM 45 CA HIS A 4 2.117 8.015 -3.902 1.00 0.00 C ATOM 46 C HIS A 4 2.975 8.190 -2.644 1.00 0.00 C ATOM 47 O HIS A 4 2.887 9.221 -1.984 1.00 0.00 O ATOM 48 CB HIS A 4 2.710 8.778 -5.107 1.00 0.00 C ATOM 49 CG HIS A 4 3.957 8.209 -5.722 1.00 0.00 C ATOM 50 ND1 HIS A 4 5.004 8.989 -6.140 1.00 0.00 N ATOM 51 CD2 HIS A 4 4.276 6.949 -6.079 1.00 0.00 C ATOM 52 CE1 HIS A 4 5.905 8.239 -6.727 1.00 0.00 C ATOM 53 NE2 HIS A 4 5.489 6.995 -6.700 1.00 0.00 N ATOM 0 H HIS A 4 0.582 9.383 -4.190 1.00 0.00 H new ATOM 0 HA HIS A 4 2.074 6.956 -4.154 1.00 0.00 H new ATOM 0 HB2 HIS A 4 1.945 8.836 -5.882 1.00 0.00 H new ATOM 0 HB3 HIS A 4 2.923 9.799 -4.791 1.00 0.00 H new ATOM 0 HD2 HIS A 4 3.680 6.065 -5.905 1.00 0.00 H new ATOM 0 HE1 HIS A 4 6.832 8.586 -7.159 1.00 0.00 H new ATOM 0 HE2 HIS A 4 5.991 6.193 -7.081 1.00 0.00 H new ATOM 62 N TYR A 5 3.727 7.148 -2.285 1.00 0.00 N ATOM 63 CA TYR A 5 4.552 7.108 -1.050 1.00 0.00 C ATOM 64 C TYR A 5 3.688 7.018 0.208 1.00 0.00 C ATOM 65 O TYR A 5 4.178 7.161 1.335 1.00 0.00 O ATOM 66 CB TYR A 5 5.557 8.275 -0.938 1.00 0.00 C ATOM 67 CG TYR A 5 6.687 8.231 -1.939 1.00 0.00 C ATOM 68 CD1 TYR A 5 7.775 7.397 -1.740 1.00 0.00 C ATOM 69 CD2 TYR A 5 6.675 9.028 -3.065 1.00 0.00 C ATOM 70 CE1 TYR A 5 8.818 7.357 -2.642 1.00 0.00 C ATOM 71 CE2 TYR A 5 7.710 8.995 -3.972 1.00 0.00 C ATOM 72 CZ TYR A 5 8.779 8.159 -3.756 1.00 0.00 C ATOM 73 OH TYR A 5 9.814 8.124 -4.672 1.00 0.00 O ATOM 0 H TYR A 5 3.789 6.295 -2.840 1.00 0.00 H new ATOM 0 HA TYR A 5 5.144 6.196 -1.131 1.00 0.00 H new ATOM 0 HB2 TYR A 5 5.018 9.214 -1.060 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.979 8.278 0.067 1.00 0.00 H new ATOM 0 HD1 TYR A 5 7.807 6.767 -0.863 1.00 0.00 H new ATOM 0 HD2 TYR A 5 5.839 9.689 -3.238 1.00 0.00 H new ATOM 0 HE1 TYR A 5 9.659 6.700 -2.473 1.00 0.00 H new ATOM 0 HE2 TYR A 5 7.682 9.624 -4.850 1.00 0.00 H new ATOM 0 HH TYR A 5 9.627 8.752 -5.401 1.00 0.00 H new ATOM 83 N GLY A 6 2.419 6.749 0.015 1.00 0.00 N ATOM 84 CA GLY A 6 1.534 6.564 1.111 1.00 0.00 C ATOM 85 C GLY A 6 1.406 5.104 1.422 1.00 0.00 C ATOM 86 O GLY A 6 1.671 4.255 0.548 1.00 0.00 O ATOM 0 H GLY A 6 1.985 6.655 -0.903 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.906 7.100 1.984 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.555 6.981 0.874 1.00 0.00 H new ATOM 90 N GLN A 7 1.038 4.791 2.642 1.00 0.00 N ATOM 91 CA GLN A 7 0.839 3.419 3.037 1.00 0.00 C ATOM 92 C GLN A 7 -0.507 2.949 2.525 1.00 0.00 C ATOM 93 O GLN A 7 -1.544 3.324 3.072 1.00 0.00 O ATOM 94 CB GLN A 7 0.911 3.256 4.563 1.00 0.00 C ATOM 95 CG GLN A 7 0.614 1.834 5.058 1.00 0.00 C ATOM 96 CD GLN A 7 0.518 1.751 6.568 1.00 0.00 C ATOM 97 OE1 GLN A 7 0.175 2.727 7.224 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.771 0.595 7.126 1.00 0.00 N ATOM 0 H GLN A 7 0.870 5.473 3.381 1.00 0.00 H new ATOM 0 HA GLN A 7 1.636 2.813 2.605 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.906 3.546 4.902 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.203 3.945 5.025 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.322 1.488 4.619 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.398 1.161 4.710 1.00 0.00 H new ATOM 0 HE21 GLN A 7 1.055 -0.198 6.550 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.685 0.487 8.137 1.00 0.00 H new ATOM 107 N CYS A 8 -0.483 2.178 1.461 1.00 0.00 N ATOM 108 CA CYS A 8 -1.689 1.644 0.853 1.00 0.00 C ATOM 109 C CYS A 8 -2.369 0.676 1.772 1.00 0.00 C ATOM 110 O CYS A 8 -3.555 0.752 1.976 1.00 0.00 O ATOM 111 CB CYS A 8 -1.365 0.985 -0.477 1.00 0.00 C ATOM 112 SG CYS A 8 0.083 -0.123 -0.419 1.00 0.00 S ATOM 0 H CYS A 8 0.377 1.900 0.988 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.374 2.472 0.671 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.233 0.416 -0.810 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.187 1.761 -1.222 1.00 0.00 H new ATOM 117 N GLY A 9 -1.615 -0.230 2.334 1.00 0.00 N ATOM 118 CA GLY A 9 -2.202 -1.130 3.252 1.00 0.00 C ATOM 119 C GLY A 9 -1.487 -2.421 3.364 1.00 0.00 C ATOM 120 O GLY A 9 -1.521 -3.242 2.447 1.00 0.00 O ATOM 0 H GLY A 9 -0.616 -0.353 2.169 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.239 -0.659 4.235 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.232 -1.321 2.951 1.00 0.00 H new ATOM 124 N GLY A 10 -0.808 -2.584 4.464 1.00 0.00 N ATOM 125 CA GLY A 10 -0.171 -3.826 4.765 1.00 0.00 C ATOM 126 C GLY A 10 -1.045 -4.601 5.715 1.00 0.00 C ATOM 127 O GLY A 10 -2.251 -4.294 5.829 1.00 0.00 O ATOM 0 H GLY A 10 -0.683 -1.861 5.172 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.007 -4.397 3.851 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.808 -3.650 5.211 1.00 0.00 H new ATOM 131 N ILE A 11 -0.484 -5.569 6.395 1.00 0.00 N ATOM 132 CA ILE A 11 -1.236 -6.387 7.340 1.00 0.00 C ATOM 133 C ILE A 11 -1.853 -5.526 8.466 1.00 0.00 C ATOM 134 O ILE A 11 -1.150 -4.790 9.162 1.00 0.00 O ATOM 135 CB ILE A 11 -0.356 -7.524 7.948 1.00 0.00 C ATOM 136 CG1 ILE A 11 0.153 -8.458 6.832 1.00 0.00 C ATOM 137 CG2 ILE A 11 -1.137 -8.319 8.998 1.00 0.00 C ATOM 138 CD1 ILE A 11 1.071 -9.568 7.315 1.00 0.00 C ATOM 0 H ILE A 11 0.502 -5.819 6.317 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.047 -6.851 6.779 1.00 0.00 H new ATOM 0 HB ILE A 11 0.502 -7.067 8.441 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.705 -8.905 6.329 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.683 -7.862 6.089 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.502 -9.105 9.406 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.450 -7.652 9.801 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.016 -8.767 8.535 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.382 -10.178 6.467 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.950 -9.132 7.791 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.541 -10.192 8.035 1.00 0.00 H new ATOM 150 N GLY A 12 -3.164 -5.589 8.593 1.00 0.00 N ATOM 151 CA GLY A 12 -3.852 -4.863 9.640 1.00 0.00 C ATOM 152 C GLY A 12 -4.449 -3.552 9.167 1.00 0.00 C ATOM 153 O GLY A 12 -5.347 -3.004 9.808 1.00 0.00 O ATOM 0 H GLY A 12 -3.773 -6.135 7.984 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.646 -5.490 10.046 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.154 -4.664 10.454 1.00 0.00 H new ATOM 157 N TYR A 13 -3.980 -3.058 8.044 1.00 0.00 N ATOM 158 CA TYR A 13 -4.442 -1.783 7.535 1.00 0.00 C ATOM 159 C TYR A 13 -5.757 -1.983 6.770 1.00 0.00 C ATOM 160 O TYR A 13 -5.788 -2.594 5.695 1.00 0.00 O ATOM 161 CB TYR A 13 -3.359 -1.166 6.640 1.00 0.00 C ATOM 162 CG TYR A 13 -3.600 0.266 6.197 1.00 0.00 C ATOM 163 CD1 TYR A 13 -2.968 1.309 6.842 1.00 0.00 C ATOM 164 CD2 TYR A 13 -4.425 0.572 5.122 1.00 0.00 C ATOM 165 CE1 TYR A 13 -3.143 2.608 6.432 1.00 0.00 C ATOM 166 CE2 TYR A 13 -4.609 1.877 4.712 1.00 0.00 C ATOM 167 CZ TYR A 13 -3.962 2.887 5.369 1.00 0.00 C ATOM 168 OH TYR A 13 -4.121 4.190 4.959 1.00 0.00 O ATOM 0 H TYR A 13 -3.279 -3.518 7.464 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.631 -1.096 8.360 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.409 -1.206 7.173 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.252 -1.788 5.751 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.325 1.100 7.684 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.931 -0.225 4.598 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.635 3.410 6.947 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.259 2.099 3.879 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.304 4.696 5.152 1.00 0.00 H new ATOM 178 N SER A 14 -6.826 -1.473 7.332 1.00 0.00 N ATOM 179 CA SER A 14 -8.150 -1.617 6.773 1.00 0.00 C ATOM 180 C SER A 14 -8.660 -0.296 6.187 1.00 0.00 C ATOM 181 O SER A 14 -9.853 -0.154 5.868 1.00 0.00 O ATOM 182 CB SER A 14 -9.075 -2.135 7.873 1.00 0.00 C ATOM 183 OG SER A 14 -8.836 -1.433 9.100 1.00 0.00 O ATOM 0 H SER A 14 -6.802 -0.940 8.201 1.00 0.00 H new ATOM 0 HA SER A 14 -8.125 -2.327 5.946 1.00 0.00 H new ATOM 0 HB2 SER A 14 -10.115 -2.009 7.571 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.913 -3.203 8.020 1.00 0.00 H new ATOM 0 HG SER A 14 -9.437 -1.775 9.795 1.00 0.00 H new ATOM 189 N GLY A 15 -7.757 0.658 6.038 1.00 0.00 N ATOM 190 CA GLY A 15 -8.103 1.959 5.492 1.00 0.00 C ATOM 191 C GLY A 15 -8.099 1.976 3.970 1.00 0.00 C ATOM 192 O GLY A 15 -8.280 0.928 3.346 1.00 0.00 O ATOM 0 H GLY A 15 -6.774 0.555 6.289 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.090 2.249 5.852 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.398 2.703 5.862 1.00 0.00 H new ATOM 196 N PRO A 16 -7.894 3.146 3.346 1.00 0.00 N ATOM 197 CA PRO A 16 -7.894 3.266 1.891 1.00 0.00 C ATOM 198 C PRO A 16 -6.687 2.576 1.237 1.00 0.00 C ATOM 199 O PRO A 16 -5.565 3.119 1.204 1.00 0.00 O ATOM 200 CB PRO A 16 -7.881 4.775 1.636 1.00 0.00 C ATOM 201 CG PRO A 16 -7.304 5.368 2.869 1.00 0.00 C ATOM 202 CD PRO A 16 -7.652 4.441 4.004 1.00 0.00 C ATOM 0 HA PRO A 16 -8.759 2.771 1.450 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.280 5.022 0.761 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.886 5.152 1.450 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -6.223 5.476 2.776 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.710 6.364 3.045 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.840 4.375 4.728 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -8.534 4.785 4.544 1.00 0.00 H new ATOM 210 N THR A 17 -6.938 1.387 0.735 1.00 0.00 N ATOM 211 CA THR A 17 -5.935 0.531 0.156 1.00 0.00 C ATOM 212 C THR A 17 -5.762 0.755 -1.353 1.00 0.00 C ATOM 213 O THR A 17 -4.840 0.207 -1.980 1.00 0.00 O ATOM 214 CB THR A 17 -6.303 -0.949 0.439 1.00 0.00 C ATOM 215 OG1 THR A 17 -7.704 -1.173 0.127 1.00 0.00 O ATOM 216 CG2 THR A 17 -6.054 -1.305 1.896 1.00 0.00 C ATOM 0 H THR A 17 -7.873 0.981 0.720 1.00 0.00 H new ATOM 0 HA THR A 17 -4.980 0.780 0.619 1.00 0.00 H new ATOM 0 HB THR A 17 -5.674 -1.581 -0.188 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.933 -2.109 0.305 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.320 -2.348 2.066 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.000 -1.156 2.132 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.663 -0.666 2.536 1.00 0.00 H new ATOM 224 N VAL A 18 -6.627 1.548 -1.937 1.00 0.00 N ATOM 225 CA VAL A 18 -6.582 1.795 -3.362 1.00 0.00 C ATOM 226 C VAL A 18 -5.681 2.984 -3.642 1.00 0.00 C ATOM 227 O VAL A 18 -6.008 4.116 -3.280 1.00 0.00 O ATOM 228 CB VAL A 18 -7.990 2.078 -3.942 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.955 2.201 -5.462 1.00 0.00 C ATOM 230 CG2 VAL A 18 -8.991 1.019 -3.503 1.00 0.00 C ATOM 0 H VAL A 18 -7.376 2.037 -1.446 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.191 0.898 -3.842 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.320 3.037 -3.541 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.960 2.399 -5.834 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.295 3.020 -5.746 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.585 1.271 -5.894 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -9.970 1.246 -3.926 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -8.662 0.040 -3.853 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -9.059 1.012 -2.415 1.00 0.00 H new ATOM 240 N CYS A 19 -4.557 2.730 -4.258 1.00 0.00 N ATOM 241 CA CYS A 19 -3.606 3.776 -4.585 1.00 0.00 C ATOM 242 C CYS A 19 -4.081 4.606 -5.769 1.00 0.00 C ATOM 243 O CYS A 19 -5.078 4.260 -6.450 1.00 0.00 O ATOM 244 CB CYS A 19 -2.236 3.173 -4.904 1.00 0.00 C ATOM 245 SG CYS A 19 -1.511 2.207 -3.556 1.00 0.00 S ATOM 0 H CYS A 19 -4.269 1.796 -4.550 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.523 4.427 -3.715 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.329 2.535 -5.783 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.550 3.979 -5.167 1.00 0.00 H new ATOM 250 N ALA A 20 -3.394 5.705 -5.996 1.00 0.00 N ATOM 251 CA ALA A 20 -3.631 6.567 -7.124 1.00 0.00 C ATOM 252 C ALA A 20 -3.446 5.775 -8.404 1.00 0.00 C ATOM 253 O ALA A 20 -2.579 4.892 -8.473 1.00 0.00 O ATOM 254 CB ALA A 20 -2.668 7.744 -7.087 1.00 0.00 C ATOM 0 H ALA A 20 -2.641 6.027 -5.387 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.650 6.952 -7.084 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.853 8.392 -7.943 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.818 8.308 -6.166 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.643 7.376 -7.125 1.00 0.00 H new ATOM 260 N SER A 21 -4.265 6.045 -9.373 1.00 0.00 N ATOM 261 CA SER A 21 -4.203 5.360 -10.628 1.00 0.00 C ATOM 262 C SER A 21 -2.842 5.617 -11.273 1.00 0.00 C ATOM 263 O SER A 21 -2.468 6.765 -11.509 1.00 0.00 O ATOM 264 CB SER A 21 -5.338 5.869 -11.489 1.00 0.00 C ATOM 265 OG SER A 21 -6.555 5.832 -10.735 1.00 0.00 O ATOM 0 H SER A 21 -4.999 6.750 -9.316 1.00 0.00 H new ATOM 0 HA SER A 21 -4.310 4.282 -10.503 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.132 6.887 -11.819 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.433 5.256 -12.386 1.00 0.00 H new ATOM 0 HG SER A 21 -7.293 6.163 -11.289 1.00 0.00 H new ATOM 271 N GLY A 22 -2.105 4.559 -11.503 1.00 0.00 N ATOM 272 CA GLY A 22 -0.773 4.686 -12.032 1.00 0.00 C ATOM 273 C GLY A 22 0.263 4.283 -11.011 1.00 0.00 C ATOM 274 O GLY A 22 1.401 3.954 -11.365 1.00 0.00 O ATOM 0 H GLY A 22 -2.407 3.600 -11.332 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.672 4.064 -12.921 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.599 5.716 -12.342 1.00 0.00 H new ATOM 278 N THR A 23 -0.120 4.296 -9.748 1.00 0.00 N ATOM 279 CA THR A 23 0.757 3.845 -8.689 1.00 0.00 C ATOM 280 C THR A 23 0.267 2.492 -8.220 1.00 0.00 C ATOM 281 O THR A 23 -0.939 2.214 -8.296 1.00 0.00 O ATOM 282 CB THR A 23 0.816 4.834 -7.480 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.473 5.007 -6.883 1.00 0.00 O ATOM 284 CG2 THR A 23 1.333 6.187 -7.906 1.00 0.00 C ATOM 0 H THR A 23 -1.036 4.615 -9.432 1.00 0.00 H new ATOM 0 HA THR A 23 1.770 3.788 -9.088 1.00 0.00 H new ATOM 0 HB THR A 23 1.497 4.395 -6.751 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.131 5.215 -7.579 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.363 6.853 -7.044 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.337 6.080 -8.317 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.673 6.606 -8.666 1.00 0.00 H new ATOM 292 N THR A 24 1.152 1.649 -7.788 1.00 0.00 N ATOM 293 CA THR A 24 0.760 0.343 -7.343 1.00 0.00 C ATOM 294 C THR A 24 1.122 0.130 -5.888 1.00 0.00 C ATOM 295 O THR A 24 2.176 0.587 -5.429 1.00 0.00 O ATOM 296 CB THR A 24 1.403 -0.762 -8.215 1.00 0.00 C ATOM 297 OG1 THR A 24 2.839 -0.617 -8.247 1.00 0.00 O ATOM 298 CG2 THR A 24 0.863 -0.712 -9.636 1.00 0.00 C ATOM 0 H THR A 24 2.153 1.839 -7.733 1.00 0.00 H new ATOM 0 HA THR A 24 -0.323 0.278 -7.445 1.00 0.00 H new ATOM 0 HB THR A 24 1.149 -1.724 -7.769 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.102 0.157 -7.706 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.329 -1.498 -10.230 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.217 -0.861 -9.620 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.089 0.259 -10.077 1.00 0.00 H new ATOM 306 N CYS A 25 0.245 -0.499 -5.160 1.00 0.00 N ATOM 307 CA CYS A 25 0.521 -0.851 -3.794 1.00 0.00 C ATOM 308 C CYS A 25 1.559 -1.958 -3.798 1.00 0.00 C ATOM 309 O CYS A 25 1.311 -3.062 -4.309 1.00 0.00 O ATOM 310 CB CYS A 25 -0.760 -1.312 -3.083 1.00 0.00 C ATOM 311 SG CYS A 25 -0.539 -1.815 -1.337 1.00 0.00 S ATOM 0 H CYS A 25 -0.677 -0.782 -5.492 1.00 0.00 H new ATOM 0 HA CYS A 25 0.899 0.016 -3.252 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.490 -0.504 -3.123 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.183 -2.151 -3.636 1.00 0.00 H new ATOM 316 N GLN A 26 2.733 -1.644 -3.329 1.00 0.00 N ATOM 317 CA GLN A 26 3.805 -2.590 -3.268 1.00 0.00 C ATOM 318 C GLN A 26 4.147 -2.921 -1.840 1.00 0.00 C ATOM 319 O GLN A 26 4.219 -2.034 -0.974 1.00 0.00 O ATOM 320 CB GLN A 26 5.015 -2.100 -4.061 1.00 0.00 C ATOM 321 CG GLN A 26 4.815 -2.204 -5.569 1.00 0.00 C ATOM 322 CD GLN A 26 5.972 -1.648 -6.362 1.00 0.00 C ATOM 323 OE1 GLN A 26 6.954 -2.349 -6.636 1.00 0.00 O ATOM 324 NE2 GLN A 26 5.849 -0.428 -6.807 1.00 0.00 N ATOM 0 H GLN A 26 2.973 -0.717 -2.976 1.00 0.00 H new ATOM 0 HA GLN A 26 3.476 -3.517 -3.739 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.221 -1.063 -3.797 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.891 -2.682 -3.774 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.668 -3.250 -5.838 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.905 -1.672 -5.846 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.027 0.124 -6.563 1.00 0.00 H new ATOM 0 HE22 GLN A 26 6.575 -0.026 -7.399 1.00 0.00 H new ATOM 333 N VAL A 27 4.334 -4.188 -1.587 1.00 0.00 N ATOM 334 CA VAL A 27 4.599 -4.678 -0.260 1.00 0.00 C ATOM 335 C VAL A 27 6.075 -4.551 0.055 1.00 0.00 C ATOM 336 O VAL A 27 6.887 -5.360 -0.391 1.00 0.00 O ATOM 337 CB VAL A 27 4.152 -6.161 -0.094 1.00 0.00 C ATOM 338 CG1 VAL A 27 4.343 -6.645 1.342 1.00 0.00 C ATOM 339 CG2 VAL A 27 2.706 -6.339 -0.528 1.00 0.00 C ATOM 0 H VAL A 27 4.307 -4.916 -2.301 1.00 0.00 H new ATOM 0 HA VAL A 27 4.021 -4.072 0.438 1.00 0.00 H new ATOM 0 HB VAL A 27 4.786 -6.770 -0.738 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.021 -7.683 1.422 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.396 -6.569 1.614 1.00 0.00 H new ATOM 0 HG13 VAL A 27 3.749 -6.028 2.016 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.415 -7.382 -0.404 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.062 -5.707 0.084 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.603 -6.056 -1.576 1.00 0.00 H new ATOM 349 N LEU A 28 6.425 -3.501 0.756 1.00 0.00 N ATOM 350 CA LEU A 28 7.791 -3.306 1.184 1.00 0.00 C ATOM 351 C LEU A 28 8.029 -4.160 2.411 1.00 0.00 C ATOM 352 O LEU A 28 8.905 -5.023 2.440 1.00 0.00 O ATOM 353 CB LEU A 28 8.048 -1.832 1.537 1.00 0.00 C ATOM 354 CG LEU A 28 7.812 -0.794 0.436 1.00 0.00 C ATOM 355 CD1 LEU A 28 8.100 0.589 0.962 1.00 0.00 C ATOM 356 CD2 LEU A 28 8.687 -1.063 -0.758 1.00 0.00 C ATOM 0 H LEU A 28 5.781 -2.764 1.044 1.00 0.00 H new ATOM 0 HA LEU A 28 8.466 -3.588 0.376 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.415 -1.573 2.386 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.082 -1.740 1.871 1.00 0.00 H new ATOM 0 HG LEU A 28 6.769 -0.863 0.127 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.930 1.321 0.173 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.441 0.803 1.804 1.00 0.00 H new ATOM 0 HD13 LEU A 28 9.138 0.644 1.291 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.498 -0.311 -1.524 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.734 -1.021 -0.458 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.463 -2.052 -1.158 1.00 0.00 H new ATOM 368 N ASN A 29 7.212 -3.931 3.397 1.00 0.00 N ATOM 369 CA ASN A 29 7.278 -4.617 4.659 1.00 0.00 C ATOM 370 C ASN A 29 5.930 -5.280 4.870 1.00 0.00 C ATOM 371 O ASN A 29 4.992 -4.976 4.129 1.00 0.00 O ATOM 372 CB ASN A 29 7.532 -3.610 5.796 1.00 0.00 C ATOM 373 CG ASN A 29 8.848 -2.859 5.715 1.00 0.00 C ATOM 374 OD1 ASN A 29 9.852 -3.366 5.224 1.00 0.00 O ATOM 375 ND2 ASN A 29 8.852 -1.653 6.206 1.00 0.00 N ATOM 0 H ASN A 29 6.460 -3.244 3.347 1.00 0.00 H new ATOM 0 HA ASN A 29 8.087 -5.347 4.659 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.719 -2.885 5.805 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.495 -4.143 6.746 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.708 -1.099 6.190 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.999 -1.263 6.607 1.00 0.00 H new ATOM 382 N PRO A 30 5.785 -6.190 5.855 1.00 0.00 N ATOM 383 CA PRO A 30 4.499 -6.850 6.127 1.00 0.00 C ATOM 384 C PRO A 30 3.386 -5.858 6.456 1.00 0.00 C ATOM 385 O PRO A 30 2.261 -5.979 5.968 1.00 0.00 O ATOM 386 CB PRO A 30 4.792 -7.721 7.349 1.00 0.00 C ATOM 387 CG PRO A 30 6.254 -7.960 7.290 1.00 0.00 C ATOM 388 CD PRO A 30 6.851 -6.705 6.743 1.00 0.00 C ATOM 0 HA PRO A 30 4.146 -7.404 5.257 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.509 -7.217 8.273 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.235 -8.657 7.313 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.654 -8.184 8.279 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.485 -8.813 6.652 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.095 -5.996 7.534 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.773 -6.902 6.195 1.00 0.00 H new ATOM 396 N TYR A 31 3.693 -4.867 7.264 1.00 0.00 N ATOM 397 CA TYR A 31 2.673 -3.932 7.661 1.00 0.00 C ATOM 398 C TYR A 31 2.769 -2.659 6.841 1.00 0.00 C ATOM 399 O TYR A 31 1.765 -1.963 6.617 1.00 0.00 O ATOM 400 CB TYR A 31 2.792 -3.631 9.158 1.00 0.00 C ATOM 401 CG TYR A 31 2.753 -4.876 10.020 1.00 0.00 C ATOM 402 CD1 TYR A 31 3.922 -5.494 10.454 1.00 0.00 C ATOM 403 CD2 TYR A 31 1.552 -5.440 10.383 1.00 0.00 C ATOM 404 CE1 TYR A 31 3.873 -6.641 11.224 1.00 0.00 C ATOM 405 CE2 TYR A 31 1.493 -6.571 11.151 1.00 0.00 C ATOM 406 CZ TYR A 31 2.651 -7.172 11.568 1.00 0.00 C ATOM 407 OH TYR A 31 2.583 -8.318 12.333 1.00 0.00 O ATOM 0 H TYR A 31 4.621 -4.692 7.650 1.00 0.00 H new ATOM 0 HA TYR A 31 1.695 -4.376 7.475 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.725 -3.098 9.342 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.981 -2.966 9.454 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.879 -5.072 10.186 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.633 -4.979 10.054 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.786 -7.116 11.553 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.536 -6.989 11.428 1.00 0.00 H new ATOM 0 HH TYR A 31 1.644 -8.555 12.484 1.00 0.00 H new ATOM 417 N TYR A 32 3.948 -2.371 6.335 1.00 0.00 N ATOM 418 CA TYR A 32 4.102 -1.200 5.529 1.00 0.00 C ATOM 419 C TYR A 32 4.135 -1.557 4.060 1.00 0.00 C ATOM 420 O TYR A 32 5.059 -2.194 3.569 1.00 0.00 O ATOM 421 CB TYR A 32 5.347 -0.386 5.912 1.00 0.00 C ATOM 422 CG TYR A 32 5.418 0.947 5.193 1.00 0.00 C ATOM 423 CD1 TYR A 32 6.263 1.145 4.104 1.00 0.00 C ATOM 424 CD2 TYR A 32 4.611 2.003 5.592 1.00 0.00 C ATOM 425 CE1 TYR A 32 6.291 2.355 3.443 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.641 3.213 4.940 1.00 0.00 C ATOM 427 CZ TYR A 32 5.479 3.385 3.868 1.00 0.00 C ATOM 428 OH TYR A 32 5.495 4.589 3.204 1.00 0.00 O ATOM 0 H TYR A 32 4.794 -2.925 6.469 1.00 0.00 H new ATOM 0 HA TYR A 32 3.233 -0.570 5.719 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.347 -0.214 6.988 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.241 -0.966 5.682 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.904 0.341 3.773 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.945 1.872 6.432 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.946 2.495 2.596 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.008 4.024 5.270 1.00 0.00 H new ATOM 0 HH TYR A 32 4.864 5.206 3.630 1.00 0.00 H new ATOM 438 N SER A 33 3.153 -1.125 3.375 1.00 0.00 N ATOM 439 CA SER A 33 3.053 -1.295 1.972 1.00 0.00 C ATOM 440 C SER A 33 2.907 0.100 1.408 1.00 0.00 C ATOM 441 O SER A 33 2.211 0.917 2.008 1.00 0.00 O ATOM 442 CB SER A 33 1.852 -2.185 1.669 1.00 0.00 C ATOM 443 OG SER A 33 1.997 -3.451 2.316 1.00 0.00 O ATOM 0 H SER A 33 2.364 -0.624 3.784 1.00 0.00 H new ATOM 0 HA SER A 33 3.919 -1.784 1.526 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.936 -1.699 2.007 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.759 -2.328 0.592 1.00 0.00 H new ATOM 0 HG SER A 33 1.219 -4.012 2.115 1.00 0.00 H new ATOM 449 N GLN A 34 3.557 0.388 0.317 1.00 0.00 N ATOM 450 CA GLN A 34 3.617 1.746 -0.177 1.00 0.00 C ATOM 451 C GLN A 34 3.125 1.833 -1.611 1.00 0.00 C ATOM 452 O GLN A 34 3.351 0.919 -2.407 1.00 0.00 O ATOM 453 CB GLN A 34 5.062 2.254 -0.060 1.00 0.00 C ATOM 454 CG GLN A 34 5.274 3.695 -0.475 1.00 0.00 C ATOM 455 CD GLN A 34 6.701 4.166 -0.264 1.00 0.00 C ATOM 456 OE1 GLN A 34 7.550 4.053 -1.141 1.00 0.00 O ATOM 457 NE2 GLN A 34 6.982 4.684 0.893 1.00 0.00 N ATOM 0 H GLN A 34 4.056 -0.296 -0.253 1.00 0.00 H new ATOM 0 HA GLN A 34 2.960 2.375 0.424 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.388 2.138 0.974 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.704 1.619 -0.670 1.00 0.00 H new ATOM 0 HG2 GLN A 34 5.011 3.807 -1.527 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.598 4.335 0.092 1.00 0.00 H new ATOM 0 HE21 GLN A 34 6.256 4.766 1.605 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.929 5.009 1.090 1.00 0.00 H new ATOM 466 N CYS A 35 2.421 2.902 -1.918 1.00 0.00 N ATOM 467 CA CYS A 35 1.965 3.161 -3.266 1.00 0.00 C ATOM 468 C CYS A 35 3.097 3.716 -4.099 1.00 0.00 C ATOM 469 O CYS A 35 3.549 4.863 -3.887 1.00 0.00 O ATOM 470 CB CYS A 35 0.804 4.150 -3.280 1.00 0.00 C ATOM 471 SG CYS A 35 -0.660 3.608 -2.360 1.00 0.00 S ATOM 0 H CYS A 35 2.149 3.615 -1.241 1.00 0.00 H new ATOM 0 HA CYS A 35 1.622 2.215 -3.686 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.147 5.098 -2.866 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.517 4.339 -4.315 1.00 0.00 H new ATOM 476 N LEU A 36 3.567 2.916 -4.997 1.00 0.00 N ATOM 477 CA LEU A 36 4.602 3.266 -5.918 1.00 0.00 C ATOM 478 C LEU A 36 4.133 2.886 -7.290 1.00 0.00 C ATOM 479 O LEU A 36 3.807 3.768 -8.067 1.00 0.00 O ATOM 480 CB LEU A 36 5.917 2.558 -5.574 1.00 0.00 C ATOM 481 CG LEU A 36 6.592 2.979 -4.271 1.00 0.00 C ATOM 482 CD1 LEU A 36 7.798 2.102 -3.994 1.00 0.00 C ATOM 483 CD2 LEU A 36 7.011 4.443 -4.340 1.00 0.00 C ATOM 484 OXT LEU A 36 3.972 1.675 -7.552 1.00 0.00 O ATOM 0 H LEU A 36 3.228 1.961 -5.116 1.00 0.00 H new ATOM 0 HA LEU A 36 4.802 4.336 -5.866 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.727 1.486 -5.530 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.619 2.724 -6.392 1.00 0.00 H new ATOM 0 HG LEU A 36 5.878 2.858 -3.456 1.00 0.00 H new ATOM 0 HD11 LEU A 36 8.269 2.414 -3.062 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.480 1.063 -3.910 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.513 2.198 -4.811 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.491 4.729 -3.404 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.711 4.583 -5.164 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.131 5.066 -4.502 1.00 0.00 H new