USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=12 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 -133:sc= 1.18 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.747 K(o=0.43,f=-1.8) USER MOD Set 2.1: A 2 GLN : amide:sc= -0.391 X(o=0.32,f=-0.16!) USER MOD Set 2.2: A 13 TYR OH : rot 30:sc= 0.712 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -0.282 X(o=-0.28,f=-0.0057) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.962 X(o=-0.96,f=-0.87) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00487 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -48:sc= 0.23 USER MOD Single : A 24 THR OG1 : rot -1:sc= 0.796 USER MOD Single : A 26 GLN : amide:sc= -0.567 K(o=-0.57,f=-1.7) USER MOD Single : A 29 ASN :FLIP amide:sc= 0 F(o=-1.1,f=0) 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 -5.291 6.269 -1.733 1.00 0.00 N ATOM 17 CA GLN A 2 -4.056 6.417 -1.048 1.00 0.00 C ATOM 18 C GLN A 2 -3.122 7.121 -2.030 1.00 0.00 C ATOM 19 O GLN A 2 -3.149 6.814 -3.237 1.00 0.00 O ATOM 20 CB GLN A 2 -3.474 5.057 -0.685 1.00 0.00 C ATOM 21 CG GLN A 2 -2.308 5.156 0.278 1.00 0.00 C ATOM 22 CD GLN A 2 -2.730 5.521 1.692 1.00 0.00 C ATOM 23 OE1 GLN A 2 -2.007 6.206 2.401 1.00 0.00 O ATOM 24 NE2 GLN A 2 -3.863 5.020 2.130 1.00 0.00 N ATOM 0 HA GLN A 2 -4.185 6.977 -0.122 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.255 4.439 -0.241 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.147 4.552 -1.594 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -1.779 4.203 0.298 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.604 5.903 -0.089 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.443 4.452 1.512 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -4.163 5.199 3.088 1.00 0.00 H new ATOM 33 N SER A 3 -2.349 8.053 -1.556 1.00 0.00 N ATOM 34 CA SER A 3 -1.456 8.793 -2.412 1.00 0.00 C ATOM 35 C SER A 3 -0.126 8.053 -2.619 1.00 0.00 C ATOM 36 O SER A 3 0.174 7.045 -1.945 1.00 0.00 O ATOM 37 CB SER A 3 -1.213 10.179 -1.816 1.00 0.00 C ATOM 38 OG SER A 3 -2.431 10.895 -1.673 1.00 0.00 O ATOM 0 H SER A 3 -2.316 8.324 -0.573 1.00 0.00 H new ATOM 0 HA SER A 3 -1.924 8.895 -3.391 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.729 10.081 -0.844 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.531 10.739 -2.456 1.00 0.00 H new ATOM 0 HG SER A 3 -2.248 11.778 -1.288 1.00 0.00 H new ATOM 44 N HIS A 4 0.644 8.539 -3.572 1.00 0.00 N ATOM 45 CA HIS A 4 1.963 8.034 -3.883 1.00 0.00 C ATOM 46 C HIS A 4 2.855 8.200 -2.643 1.00 0.00 C ATOM 47 O HIS A 4 2.954 9.289 -2.103 1.00 0.00 O ATOM 48 CB HIS A 4 2.512 8.831 -5.078 1.00 0.00 C ATOM 49 CG HIS A 4 3.815 8.353 -5.637 1.00 0.00 C ATOM 50 ND1 HIS A 4 4.851 9.196 -5.937 1.00 0.00 N ATOM 51 CD2 HIS A 4 4.210 7.124 -6.033 1.00 0.00 C ATOM 52 CE1 HIS A 4 5.818 8.512 -6.498 1.00 0.00 C ATOM 53 NE2 HIS A 4 5.455 7.251 -6.564 1.00 0.00 N ATOM 0 H HIS A 4 0.360 9.317 -4.167 1.00 0.00 H new ATOM 0 HA HIS A 4 1.935 6.977 -4.148 1.00 0.00 H new ATOM 0 HB2 HIS A 4 1.768 8.813 -5.875 1.00 0.00 H new ATOM 0 HB3 HIS A 4 2.629 9.871 -4.774 1.00 0.00 H new ATOM 0 HD2 HIS A 4 3.642 6.210 -5.944 1.00 0.00 H new ATOM 0 HE1 HIS A 4 6.756 8.917 -6.848 1.00 0.00 H new ATOM 0 HE2 HIS A 4 6.016 6.492 -6.950 1.00 0.00 H new ATOM 62 N TYR A 5 3.467 7.096 -2.207 1.00 0.00 N ATOM 63 CA TYR A 5 4.283 7.014 -0.972 1.00 0.00 C ATOM 64 C TYR A 5 3.428 6.929 0.299 1.00 0.00 C ATOM 65 O TYR A 5 3.935 7.083 1.410 1.00 0.00 O ATOM 66 CB TYR A 5 5.362 8.108 -0.826 1.00 0.00 C ATOM 67 CG TYR A 5 6.535 8.016 -1.774 1.00 0.00 C ATOM 68 CD1 TYR A 5 6.586 8.780 -2.918 1.00 0.00 C ATOM 69 CD2 TYR A 5 7.600 7.173 -1.505 1.00 0.00 C ATOM 70 CE1 TYR A 5 7.664 8.709 -3.772 1.00 0.00 C ATOM 71 CE2 TYR A 5 8.682 7.092 -2.355 1.00 0.00 C ATOM 72 CZ TYR A 5 8.708 7.864 -3.489 1.00 0.00 C ATOM 73 OH TYR A 5 9.781 7.791 -4.352 1.00 0.00 O ATOM 0 H TYR A 5 3.414 6.209 -2.707 1.00 0.00 H new ATOM 0 HA TYR A 5 4.824 6.075 -1.091 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.886 9.079 -0.962 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.743 8.080 0.195 1.00 0.00 H new ATOM 0 HD1 TYR A 5 5.768 9.446 -3.149 1.00 0.00 H new ATOM 0 HD2 TYR A 5 7.583 6.567 -0.611 1.00 0.00 H new ATOM 0 HE1 TYR A 5 7.688 9.318 -4.664 1.00 0.00 H new ATOM 0 HE2 TYR A 5 9.502 6.427 -2.130 1.00 0.00 H new ATOM 0 HH TYR A 5 10.435 7.148 -4.007 1.00 0.00 H new ATOM 83 N GLY A 6 2.154 6.655 0.137 1.00 0.00 N ATOM 84 CA GLY A 6 1.303 6.438 1.281 1.00 0.00 C ATOM 85 C GLY A 6 1.166 4.956 1.564 1.00 0.00 C ATOM 86 O GLY A 6 1.333 4.132 0.639 1.00 0.00 O ATOM 0 H GLY A 6 1.689 6.578 -0.767 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.718 6.944 2.152 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.320 6.872 1.099 1.00 0.00 H new ATOM 90 N GLN A 7 0.901 4.604 2.813 1.00 0.00 N ATOM 91 CA GLN A 7 0.721 3.211 3.212 1.00 0.00 C ATOM 92 C GLN A 7 -0.622 2.704 2.697 1.00 0.00 C ATOM 93 O GLN A 7 -1.653 2.983 3.280 1.00 0.00 O ATOM 94 CB GLN A 7 0.805 3.074 4.737 1.00 0.00 C ATOM 95 CG GLN A 7 0.702 1.649 5.280 1.00 0.00 C ATOM 96 CD GLN A 7 0.884 1.604 6.790 1.00 0.00 C ATOM 97 OE1 GLN A 7 1.598 2.419 7.364 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.248 0.675 7.439 1.00 0.00 N ATOM 0 H GLN A 7 0.804 5.271 3.578 1.00 0.00 H new ATOM 0 HA GLN A 7 1.518 2.607 2.777 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.750 3.503 5.071 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.009 3.671 5.182 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.270 1.230 5.019 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.457 1.023 4.804 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.339 0.011 6.934 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.336 0.610 8.453 1.00 0.00 H new ATOM 107 N CYS A 8 -0.580 1.990 1.598 1.00 0.00 N ATOM 108 CA CYS A 8 -1.772 1.507 0.911 1.00 0.00 C ATOM 109 C CYS A 8 -2.541 0.493 1.710 1.00 0.00 C ATOM 110 O CYS A 8 -3.697 0.697 2.019 1.00 0.00 O ATOM 111 CB CYS A 8 -1.387 0.930 -0.446 1.00 0.00 C ATOM 112 SG CYS A 8 0.069 -0.173 -0.394 1.00 0.00 S ATOM 0 H CYS A 8 0.292 1.720 1.143 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.434 2.363 0.778 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.236 0.377 -0.849 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.185 1.750 -1.135 1.00 0.00 H new ATOM 117 N GLY A 9 -1.905 -0.583 2.053 1.00 0.00 N ATOM 118 CA GLY A 9 -2.589 -1.617 2.738 1.00 0.00 C ATOM 119 C GLY A 9 -1.689 -2.740 3.099 1.00 0.00 C ATOM 120 O GLY A 9 -1.599 -3.734 2.386 1.00 0.00 O ATOM 0 H GLY A 9 -0.918 -0.762 1.868 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.044 -1.213 3.642 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.400 -1.990 2.113 1.00 0.00 H new ATOM 124 N GLY A 10 -0.983 -2.565 4.168 1.00 0.00 N ATOM 125 CA GLY A 10 -0.183 -3.626 4.685 1.00 0.00 C ATOM 126 C GLY A 10 -0.973 -4.318 5.751 1.00 0.00 C ATOM 127 O GLY A 10 -2.089 -3.866 6.057 1.00 0.00 O ATOM 0 H GLY A 10 -0.944 -1.696 4.701 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.083 -4.325 3.892 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.750 -3.237 5.093 1.00 0.00 H new ATOM 131 N ILE A 11 -0.440 -5.378 6.324 1.00 0.00 N ATOM 132 CA ILE A 11 -1.136 -6.103 7.386 1.00 0.00 C ATOM 133 C ILE A 11 -1.451 -5.143 8.543 1.00 0.00 C ATOM 134 O ILE A 11 -0.549 -4.618 9.187 1.00 0.00 O ATOM 135 CB ILE A 11 -0.287 -7.305 7.903 1.00 0.00 C ATOM 136 CG1 ILE A 11 0.020 -8.274 6.747 1.00 0.00 C ATOM 137 CG2 ILE A 11 -1.015 -8.037 9.035 1.00 0.00 C ATOM 138 CD1 ILE A 11 0.919 -9.436 7.126 1.00 0.00 C ATOM 0 H ILE A 11 0.472 -5.762 6.077 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.065 -6.502 6.978 1.00 0.00 H new ATOM 0 HB ILE A 11 0.653 -6.919 8.297 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.920 -8.668 6.360 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.489 -7.716 5.936 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.405 -8.872 9.380 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.188 -7.348 9.862 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.971 -8.413 8.670 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.084 -10.068 6.254 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.875 -9.055 7.483 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.445 -10.021 7.914 1.00 0.00 H new ATOM 150 N GLY A 12 -2.713 -4.846 8.727 1.00 0.00 N ATOM 151 CA GLY A 12 -3.116 -3.960 9.786 1.00 0.00 C ATOM 152 C GLY A 12 -3.705 -2.654 9.280 1.00 0.00 C ATOM 153 O GLY A 12 -4.300 -1.899 10.050 1.00 0.00 O ATOM 0 H GLY A 12 -3.478 -5.206 8.156 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.851 -4.464 10.413 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.254 -3.742 10.417 1.00 0.00 H new ATOM 157 N TYR A 13 -3.542 -2.374 8.007 1.00 0.00 N ATOM 158 CA TYR A 13 -4.093 -1.158 7.436 1.00 0.00 C ATOM 159 C TYR A 13 -5.298 -1.539 6.591 1.00 0.00 C ATOM 160 O TYR A 13 -5.161 -2.227 5.577 1.00 0.00 O ATOM 161 CB TYR A 13 -3.034 -0.425 6.592 1.00 0.00 C ATOM 162 CG TYR A 13 -3.419 0.987 6.152 1.00 0.00 C ATOM 163 CD1 TYR A 13 -2.990 2.097 6.873 1.00 0.00 C ATOM 164 CD2 TYR A 13 -4.190 1.211 5.019 1.00 0.00 C ATOM 165 CE1 TYR A 13 -3.316 3.383 6.477 1.00 0.00 C ATOM 166 CE2 TYR A 13 -4.525 2.496 4.617 1.00 0.00 C ATOM 167 CZ TYR A 13 -4.085 3.578 5.350 1.00 0.00 C ATOM 168 OH TYR A 13 -4.404 4.866 4.943 1.00 0.00 O ATOM 0 H TYR A 13 -3.036 -2.965 7.348 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.399 -0.475 8.229 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.109 -0.370 7.166 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.824 -1.021 5.704 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.390 1.952 7.760 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.536 0.368 4.439 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.969 4.231 7.049 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.128 2.648 3.734 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.688 5.480 5.209 1.00 0.00 H new ATOM 178 N SER A 14 -6.458 -1.121 7.016 1.00 0.00 N ATOM 179 CA SER A 14 -7.694 -1.489 6.366 1.00 0.00 C ATOM 180 C SER A 14 -8.435 -0.261 5.836 1.00 0.00 C ATOM 181 O SER A 14 -9.645 -0.304 5.588 1.00 0.00 O ATOM 182 CB SER A 14 -8.546 -2.256 7.376 1.00 0.00 C ATOM 183 OG SER A 14 -8.606 -1.554 8.621 1.00 0.00 O ATOM 0 H SER A 14 -6.578 -0.513 7.826 1.00 0.00 H new ATOM 0 HA SER A 14 -7.483 -2.118 5.501 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.553 -2.393 6.981 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.127 -3.250 7.533 1.00 0.00 H new ATOM 0 HG SER A 14 -9.157 -2.059 9.255 1.00 0.00 H new ATOM 189 N GLY A 15 -7.704 0.812 5.640 1.00 0.00 N ATOM 190 CA GLY A 15 -8.300 2.028 5.152 1.00 0.00 C ATOM 191 C GLY A 15 -8.297 2.099 3.637 1.00 0.00 C ATOM 192 O GLY A 15 -8.602 1.100 2.963 1.00 0.00 O ATOM 0 H GLY A 15 -6.700 0.865 5.811 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.325 2.100 5.515 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.758 2.884 5.555 1.00 0.00 H new ATOM 196 N PRO A 16 -7.972 3.259 3.068 1.00 0.00 N ATOM 197 CA PRO A 16 -7.923 3.432 1.629 1.00 0.00 C ATOM 198 C PRO A 16 -6.751 2.676 0.994 1.00 0.00 C ATOM 199 O PRO A 16 -5.619 3.177 0.937 1.00 0.00 O ATOM 200 CB PRO A 16 -7.787 4.942 1.430 1.00 0.00 C ATOM 201 CG PRO A 16 -7.218 5.451 2.708 1.00 0.00 C ATOM 202 CD PRO A 16 -7.640 4.498 3.790 1.00 0.00 C ATOM 0 HA PRO A 16 -8.811 3.026 1.144 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.134 5.172 0.588 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.753 5.400 1.218 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -6.131 5.510 2.649 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.581 6.457 2.918 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.840 4.336 4.513 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -8.498 4.879 4.344 1.00 0.00 H new ATOM 210 N THR A 17 -7.022 1.468 0.561 1.00 0.00 N ATOM 211 CA THR A 17 -6.021 0.611 -0.008 1.00 0.00 C ATOM 212 C THR A 17 -5.854 0.867 -1.503 1.00 0.00 C ATOM 213 O THR A 17 -4.857 0.460 -2.108 1.00 0.00 O ATOM 214 CB THR A 17 -6.352 -0.884 0.268 1.00 0.00 C ATOM 215 OG1 THR A 17 -7.706 -1.177 -0.134 1.00 0.00 O ATOM 216 CG2 THR A 17 -6.202 -1.211 1.748 1.00 0.00 C ATOM 0 H THR A 17 -7.953 1.053 0.596 1.00 0.00 H new ATOM 0 HA THR A 17 -5.071 0.844 0.474 1.00 0.00 H new ATOM 0 HB THR A 17 -5.652 -1.490 -0.307 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.903 -2.121 0.043 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.439 -2.262 1.914 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.176 -1.016 2.062 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.883 -0.589 2.329 1.00 0.00 H new ATOM 224 N VAL A 18 -6.833 1.544 -2.094 1.00 0.00 N ATOM 225 CA VAL A 18 -6.794 1.878 -3.509 1.00 0.00 C ATOM 226 C VAL A 18 -5.810 3.014 -3.749 1.00 0.00 C ATOM 227 O VAL A 18 -6.018 4.143 -3.289 1.00 0.00 O ATOM 228 CB VAL A 18 -8.203 2.258 -4.064 1.00 0.00 C ATOM 229 CG1 VAL A 18 -8.128 2.658 -5.538 1.00 0.00 C ATOM 230 CG2 VAL A 18 -9.169 1.096 -3.895 1.00 0.00 C ATOM 0 H VAL A 18 -7.668 1.873 -1.609 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.463 0.989 -4.047 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.566 3.113 -3.494 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.124 2.917 -5.896 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.468 3.518 -5.648 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.738 1.824 -6.122 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.147 1.376 -4.286 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -8.795 0.229 -4.440 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -9.259 0.848 -2.837 1.00 0.00 H new ATOM 240 N CYS A 19 -4.742 2.703 -4.432 1.00 0.00 N ATOM 241 CA CYS A 19 -3.713 3.669 -4.752 1.00 0.00 C ATOM 242 C CYS A 19 -4.138 4.560 -5.904 1.00 0.00 C ATOM 243 O CYS A 19 -5.118 4.266 -6.610 1.00 0.00 O ATOM 244 CB CYS A 19 -2.411 2.953 -5.108 1.00 0.00 C ATOM 245 SG CYS A 19 -1.696 1.988 -3.747 1.00 0.00 S ATOM 0 H CYS A 19 -4.555 1.765 -4.787 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.555 4.294 -3.873 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.594 2.289 -5.952 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.681 3.693 -5.437 1.00 0.00 H new ATOM 250 N ALA A 20 -3.414 5.647 -6.081 1.00 0.00 N ATOM 251 CA ALA A 20 -3.644 6.565 -7.167 1.00 0.00 C ATOM 252 C ALA A 20 -3.363 5.875 -8.489 1.00 0.00 C ATOM 253 O ALA A 20 -2.508 4.965 -8.554 1.00 0.00 O ATOM 254 CB ALA A 20 -2.752 7.787 -7.009 1.00 0.00 C ATOM 0 H ALA A 20 -2.645 5.916 -5.468 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.685 6.888 -7.152 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.931 8.477 -7.834 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.978 8.283 -6.065 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.707 7.478 -7.015 1.00 0.00 H new ATOM 260 N SER A 21 -4.072 6.267 -9.516 1.00 0.00 N ATOM 261 CA SER A 21 -3.879 5.702 -10.824 1.00 0.00 C ATOM 262 C SER A 21 -2.433 5.943 -11.282 1.00 0.00 C ATOM 263 O SER A 21 -1.959 7.083 -11.308 1.00 0.00 O ATOM 264 CB SER A 21 -4.896 6.312 -11.782 1.00 0.00 C ATOM 265 OG SER A 21 -6.225 6.092 -11.284 1.00 0.00 O ATOM 0 H SER A 21 -4.796 6.984 -9.469 1.00 0.00 H new ATOM 0 HA SER A 21 -4.038 4.624 -10.805 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.711 7.381 -11.892 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.790 5.867 -12.771 1.00 0.00 H new ATOM 0 HG SER A 21 -6.875 6.487 -11.902 1.00 0.00 H new ATOM 271 N GLY A 22 -1.733 4.866 -11.559 1.00 0.00 N ATOM 272 CA GLY A 22 -0.348 4.950 -11.932 1.00 0.00 C ATOM 273 C GLY A 22 0.555 4.378 -10.861 1.00 0.00 C ATOM 274 O GLY A 22 1.729 4.091 -11.114 1.00 0.00 O ATOM 0 H GLY A 22 -2.108 3.918 -11.531 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.190 4.413 -12.867 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.083 5.991 -12.114 1.00 0.00 H new ATOM 278 N THR A 23 0.020 4.192 -9.671 1.00 0.00 N ATOM 279 CA THR A 23 0.802 3.655 -8.577 1.00 0.00 C ATOM 280 C THR A 23 0.222 2.331 -8.127 1.00 0.00 C ATOM 281 O THR A 23 -0.992 2.123 -8.213 1.00 0.00 O ATOM 282 CB THR A 23 0.864 4.633 -7.369 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.447 4.893 -6.852 1.00 0.00 O ATOM 284 CG2 THR A 23 1.488 5.943 -7.778 1.00 0.00 C ATOM 0 H THR A 23 -0.950 4.404 -9.438 1.00 0.00 H new ATOM 0 HA THR A 23 1.818 3.511 -8.943 1.00 0.00 H new ATOM 0 HB THR A 23 1.471 4.160 -6.597 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.053 5.111 -7.591 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.522 6.613 -6.919 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.500 5.766 -8.141 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.893 6.398 -8.570 1.00 0.00 H new ATOM 292 N THR A 24 1.059 1.444 -7.673 1.00 0.00 N ATOM 293 CA THR A 24 0.617 0.161 -7.203 1.00 0.00 C ATOM 294 C THR A 24 0.939 0.004 -5.734 1.00 0.00 C ATOM 295 O THR A 24 1.854 0.644 -5.234 1.00 0.00 O ATOM 296 CB THR A 24 1.270 -0.980 -8.007 1.00 0.00 C ATOM 297 OG1 THR A 24 2.703 -0.784 -8.108 1.00 0.00 O ATOM 298 CG2 THR A 24 0.656 -1.087 -9.394 1.00 0.00 C ATOM 0 H THR A 24 2.067 1.588 -7.618 1.00 0.00 H new ATOM 0 HA THR A 24 -0.463 0.105 -7.343 1.00 0.00 H new ATOM 0 HB THR A 24 1.084 -1.913 -7.474 1.00 0.00 H new ATOM 0 HG1 THR A 24 2.952 0.048 -7.654 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.134 -1.899 -9.942 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.412 -1.288 -9.305 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.805 -0.150 -9.931 1.00 0.00 H new ATOM 306 N CYS A 25 0.189 -0.806 -5.041 1.00 0.00 N ATOM 307 CA CYS A 25 0.465 -1.055 -3.651 1.00 0.00 C ATOM 308 C CYS A 25 1.615 -2.048 -3.572 1.00 0.00 C ATOM 309 O CYS A 25 1.441 -3.241 -3.839 1.00 0.00 O ATOM 310 CB CYS A 25 -0.791 -1.592 -2.938 1.00 0.00 C ATOM 311 SG CYS A 25 -0.589 -1.927 -1.152 1.00 0.00 S ATOM 0 H CYS A 25 -0.618 -1.306 -5.414 1.00 0.00 H new ATOM 0 HA CYS A 25 0.745 -0.130 -3.147 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.599 -0.871 -3.067 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.103 -2.513 -3.431 1.00 0.00 H new ATOM 316 N GLN A 26 2.796 -1.551 -3.309 1.00 0.00 N ATOM 317 CA GLN A 26 3.956 -2.390 -3.253 1.00 0.00 C ATOM 318 C GLN A 26 4.255 -2.780 -1.831 1.00 0.00 C ATOM 319 O GLN A 26 4.232 -1.942 -0.911 1.00 0.00 O ATOM 320 CB GLN A 26 5.172 -1.735 -3.914 1.00 0.00 C ATOM 321 CG GLN A 26 4.968 -1.404 -5.390 1.00 0.00 C ATOM 322 CD GLN A 26 6.244 -0.965 -6.082 1.00 0.00 C ATOM 323 OE1 GLN A 26 7.347 -1.398 -5.730 1.00 0.00 O ATOM 324 NE2 GLN A 26 6.121 -0.102 -7.053 1.00 0.00 N ATOM 0 H GLN A 26 2.976 -0.563 -3.130 1.00 0.00 H new ATOM 0 HA GLN A 26 3.736 -3.294 -3.821 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.416 -0.819 -3.376 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.030 -2.401 -3.816 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.567 -2.280 -5.901 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.223 -0.614 -5.480 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.197 0.237 -7.320 1.00 0.00 H new ATOM 0 HE22 GLN A 26 6.949 0.234 -7.545 1.00 0.00 H new ATOM 333 N VAL A 27 4.521 -4.036 -1.645 1.00 0.00 N ATOM 334 CA VAL A 27 4.792 -4.578 -0.344 1.00 0.00 C ATOM 335 C VAL A 27 6.255 -4.350 0.011 1.00 0.00 C ATOM 336 O VAL A 27 7.141 -5.042 -0.477 1.00 0.00 O ATOM 337 CB VAL A 27 4.457 -6.096 -0.282 1.00 0.00 C ATOM 338 CG1 VAL A 27 4.672 -6.654 1.117 1.00 0.00 C ATOM 339 CG2 VAL A 27 3.029 -6.354 -0.744 1.00 0.00 C ATOM 0 H VAL A 27 4.557 -4.723 -2.398 1.00 0.00 H new ATOM 0 HA VAL A 27 4.157 -4.066 0.379 1.00 0.00 H new ATOM 0 HB VAL A 27 5.139 -6.612 -0.958 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.429 -7.717 1.126 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.714 -6.517 1.407 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.027 -6.128 1.821 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.817 -7.422 -0.692 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.335 -5.815 -0.099 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.911 -6.010 -1.772 1.00 0.00 H new ATOM 349 N LEU A 28 6.508 -3.337 0.799 1.00 0.00 N ATOM 350 CA LEU A 28 7.854 -3.051 1.247 1.00 0.00 C ATOM 351 C LEU A 28 8.186 -3.953 2.415 1.00 0.00 C ATOM 352 O LEU A 28 9.209 -4.637 2.434 1.00 0.00 O ATOM 353 CB LEU A 28 7.981 -1.580 1.663 1.00 0.00 C ATOM 354 CG LEU A 28 7.732 -0.541 0.565 1.00 0.00 C ATOM 355 CD1 LEU A 28 7.803 0.852 1.139 1.00 0.00 C ATOM 356 CD2 LEU A 28 8.747 -0.682 -0.546 1.00 0.00 C ATOM 0 H LEU A 28 5.799 -2.692 1.147 1.00 0.00 H new ATOM 0 HA LEU A 28 8.553 -3.235 0.431 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.280 -1.393 2.477 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.983 -1.423 2.062 1.00 0.00 H new ATOM 0 HG LEU A 28 6.736 -0.713 0.156 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.624 1.581 0.348 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.046 0.965 1.915 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.791 1.018 1.569 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.551 0.066 -1.315 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.749 -0.535 -0.144 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.673 -1.678 -0.982 1.00 0.00 H new ATOM 368 N ASN A 29 7.287 -3.986 3.353 1.00 0.00 N ATOM 369 CA ASN A 29 7.411 -4.770 4.559 1.00 0.00 C ATOM 370 C ASN A 29 6.076 -5.480 4.735 1.00 0.00 C ATOM 371 O ASN A 29 5.129 -5.154 4.008 1.00 0.00 O ATOM 372 CB ASN A 29 7.675 -3.852 5.777 1.00 0.00 C ATOM 373 CG ASN A 29 8.901 -2.961 5.662 1.00 0.00 C ATOM 374 OD1 ASN A 29 8.705 -1.742 5.208 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 10.005 -3.356 6.019 1.00 0.00 N flip ATOM 0 H ASN A 29 6.418 -3.454 3.304 1.00 0.00 H new ATOM 0 HA ASN A 29 8.242 -5.472 4.489 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.800 -3.221 5.932 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.780 -4.475 6.665 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.118 -4.309 6.366 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.810 -2.732 5.969 1.00 0.00 H new ATOM 382 N PRO A 30 5.945 -6.457 5.653 1.00 0.00 N ATOM 383 CA PRO A 30 4.667 -7.160 5.849 1.00 0.00 C ATOM 384 C PRO A 30 3.530 -6.224 6.305 1.00 0.00 C ATOM 385 O PRO A 30 2.415 -6.267 5.765 1.00 0.00 O ATOM 386 CB PRO A 30 4.982 -8.188 6.945 1.00 0.00 C ATOM 387 CG PRO A 30 6.462 -8.356 6.894 1.00 0.00 C ATOM 388 CD PRO A 30 7.010 -7.015 6.518 1.00 0.00 C ATOM 0 HA PRO A 30 4.310 -7.601 4.918 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.657 -7.835 7.924 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.470 -9.132 6.761 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.852 -8.682 7.858 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.745 -9.113 6.163 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.189 -6.391 7.394 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.959 -7.100 5.988 1.00 0.00 H new ATOM 396 N TYR A 31 3.809 -5.345 7.246 1.00 0.00 N ATOM 397 CA TYR A 31 2.770 -4.465 7.744 1.00 0.00 C ATOM 398 C TYR A 31 2.793 -3.139 6.997 1.00 0.00 C ATOM 399 O TYR A 31 1.773 -2.446 6.904 1.00 0.00 O ATOM 400 CB TYR A 31 2.919 -4.218 9.259 1.00 0.00 C ATOM 401 CG TYR A 31 2.878 -5.457 10.134 1.00 0.00 C ATOM 402 CD1 TYR A 31 4.015 -6.231 10.337 1.00 0.00 C ATOM 403 CD2 TYR A 31 1.712 -5.838 10.774 1.00 0.00 C ATOM 404 CE1 TYR A 31 3.978 -7.346 11.147 1.00 0.00 C ATOM 405 CE2 TYR A 31 1.667 -6.950 11.581 1.00 0.00 C ATOM 406 CZ TYR A 31 2.800 -7.700 11.767 1.00 0.00 C ATOM 407 OH TYR A 31 2.754 -8.815 12.577 1.00 0.00 O ATOM 0 H TYR A 31 4.726 -5.221 7.674 1.00 0.00 H new ATOM 0 HA TYR A 31 1.812 -4.956 7.573 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.864 -3.703 9.434 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.125 -3.543 9.579 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.940 -5.955 9.853 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.817 -5.249 10.637 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.868 -7.939 11.295 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.744 -7.232 12.066 1.00 0.00 H new ATOM 0 HH TYR A 31 1.848 -8.921 12.936 1.00 0.00 H new ATOM 417 N TYR A 32 3.943 -2.784 6.458 1.00 0.00 N ATOM 418 CA TYR A 32 4.061 -1.556 5.709 1.00 0.00 C ATOM 419 C TYR A 32 4.082 -1.831 4.208 1.00 0.00 C ATOM 420 O TYR A 32 5.027 -2.412 3.680 1.00 0.00 O ATOM 421 CB TYR A 32 5.327 -0.798 6.113 1.00 0.00 C ATOM 422 CG TYR A 32 5.405 0.611 5.577 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.679 1.628 6.170 1.00 0.00 C ATOM 424 CD2 TYR A 32 6.211 0.928 4.492 1.00 0.00 C ATOM 425 CE1 TYR A 32 4.755 2.919 5.708 1.00 0.00 C ATOM 426 CE2 TYR A 32 6.288 2.223 4.018 1.00 0.00 C ATOM 427 CZ TYR A 32 5.553 3.214 4.631 1.00 0.00 C ATOM 428 OH TYR A 32 5.639 4.512 4.188 1.00 0.00 O ATOM 0 H TYR A 32 4.803 -3.328 6.526 1.00 0.00 H new ATOM 0 HA TYR A 32 3.190 -0.942 5.939 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.384 -0.764 7.201 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.197 -1.355 5.765 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.041 1.403 7.012 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.786 0.150 4.011 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.188 3.701 6.191 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.919 2.457 3.174 1.00 0.00 H new ATOM 0 HH TYR A 32 5.530 4.533 3.214 1.00 0.00 H new ATOM 438 N SER A 33 3.089 -1.390 3.535 1.00 0.00 N ATOM 439 CA SER A 33 3.025 -1.494 2.106 1.00 0.00 C ATOM 440 C SER A 33 2.738 -0.097 1.596 1.00 0.00 C ATOM 441 O SER A 33 2.062 0.663 2.288 1.00 0.00 O ATOM 442 CB SER A 33 1.958 -2.514 1.718 1.00 0.00 C ATOM 443 OG SER A 33 2.247 -3.770 2.350 1.00 0.00 O ATOM 0 H SER A 33 2.278 -0.937 3.956 1.00 0.00 H new ATOM 0 HA SER A 33 3.953 -1.853 1.660 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.973 -2.160 2.022 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.933 -2.636 0.635 1.00 0.00 H new ATOM 0 HG SER A 33 1.562 -4.426 2.103 1.00 0.00 H new ATOM 449 N GLN A 34 3.253 0.264 0.445 1.00 0.00 N ATOM 450 CA GLN A 34 3.190 1.649 0.015 1.00 0.00 C ATOM 451 C GLN A 34 2.851 1.784 -1.474 1.00 0.00 C ATOM 452 O GLN A 34 3.271 0.965 -2.285 1.00 0.00 O ATOM 453 CB GLN A 34 4.536 2.294 0.348 1.00 0.00 C ATOM 454 CG GLN A 34 4.664 3.747 -0.010 1.00 0.00 C ATOM 455 CD GLN A 34 5.946 4.346 0.512 1.00 0.00 C ATOM 456 OE1 GLN A 34 5.993 4.860 1.612 1.00 0.00 O ATOM 457 NE2 GLN A 34 6.971 4.310 -0.265 1.00 0.00 N ATOM 0 H GLN A 34 3.716 -0.369 -0.207 1.00 0.00 H new ATOM 0 HA GLN A 34 2.383 2.160 0.540 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.717 2.184 1.417 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.321 1.741 -0.167 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.627 3.858 -1.094 1.00 0.00 H new ATOM 0 HG3 GLN A 34 3.815 4.297 0.396 1.00 0.00 H new ATOM 0 HE21 GLN A 34 6.900 3.871 -1.183 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.855 4.720 0.037 1.00 0.00 H new ATOM 466 N CYS A 35 2.073 2.810 -1.810 1.00 0.00 N ATOM 467 CA CYS A 35 1.689 3.078 -3.194 1.00 0.00 C ATOM 468 C CYS A 35 2.853 3.651 -3.984 1.00 0.00 C ATOM 469 O CYS A 35 3.282 4.803 -3.759 1.00 0.00 O ATOM 470 CB CYS A 35 0.501 4.032 -3.272 1.00 0.00 C ATOM 471 SG CYS A 35 -1.006 3.417 -2.481 1.00 0.00 S ATOM 0 H CYS A 35 1.693 3.475 -1.136 1.00 0.00 H new ATOM 0 HA CYS A 35 1.397 2.124 -3.632 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.780 4.978 -2.808 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.287 4.241 -4.320 1.00 0.00 H new ATOM 476 N LEU A 36 3.357 2.856 -4.875 1.00 0.00 N ATOM 477 CA LEU A 36 4.453 3.193 -5.727 1.00 0.00 C ATOM 478 C LEU A 36 4.093 2.772 -7.136 1.00 0.00 C ATOM 479 O LEU A 36 3.962 3.642 -8.000 1.00 0.00 O ATOM 480 CB LEU A 36 5.731 2.493 -5.257 1.00 0.00 C ATOM 481 CG LEU A 36 6.243 2.869 -3.867 1.00 0.00 C ATOM 482 CD1 LEU A 36 7.378 1.951 -3.459 1.00 0.00 C ATOM 483 CD2 LEU A 36 6.709 4.318 -3.849 1.00 0.00 C ATOM 484 OXT LEU A 36 3.818 1.569 -7.358 1.00 0.00 O ATOM 0 H LEU A 36 3.000 1.914 -5.035 1.00 0.00 H new ATOM 0 HA LEU A 36 4.641 4.266 -5.697 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.558 1.417 -5.277 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.520 2.702 -5.979 1.00 0.00 H new ATOM 0 HG LEU A 36 5.426 2.755 -3.154 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.733 2.230 -2.467 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.024 0.920 -3.441 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.195 2.041 -4.175 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.071 4.571 -2.853 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.514 4.450 -4.572 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.876 4.971 -4.110 1.00 0.00 H new