USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 223 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 120:sc= 0.149 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.0557 K(o=0.093,f=-2.8!) USER MOD Set 2.1: A 24 THR OG1 : rot 4:sc= 1.76 USER MOD Set 2.2: A 26 GLN : amide:sc= -0.0128 K(o=1.7,f=-0.062) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -1.21 X(o=-1.2,f=-0.71) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.031 X(o=0.031,f=-0.38) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.148 USER MOD Single : A 14 SER OG : rot 180:sc= 0.00676 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 0:sc= 0.629 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 152:sc= 0.762 USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 -3.043 -8.307 -1.425 1.00 0.00 N ATOM 18 CA ALA A 2 -2.452 -7.312 -0.571 1.00 0.00 C ATOM 19 C ALA A 2 -2.890 -7.578 0.842 1.00 0.00 C ATOM 20 O ALA A 2 -4.094 -7.707 1.119 1.00 0.00 O ATOM 21 CB ALA A 2 -2.824 -5.907 -1.012 1.00 0.00 C ATOM 0 HA ALA A 2 -1.366 -7.377 -0.635 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.360 -5.181 -0.344 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.472 -5.740 -2.030 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -3.907 -5.790 -0.979 1.00 0.00 H new ATOM 27 N SER A 3 -1.935 -7.708 1.706 1.00 0.00 N ATOM 28 CA SER A 3 -2.175 -8.062 3.070 1.00 0.00 C ATOM 29 C SER A 3 -2.463 -6.821 3.906 1.00 0.00 C ATOM 30 O SER A 3 -2.212 -5.675 3.470 1.00 0.00 O ATOM 31 CB SER A 3 -0.930 -8.760 3.573 1.00 0.00 C ATOM 32 OG SER A 3 0.187 -7.836 3.572 1.00 0.00 O ATOM 0 H SER A 3 -0.950 -7.569 1.481 1.00 0.00 H new ATOM 0 HA SER A 3 -3.045 -8.714 3.149 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.098 -9.141 4.581 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.704 -9.619 2.941 1.00 0.00 H new ATOM 0 HG SER A 3 0.990 -8.293 3.900 1.00 0.00 H new ATOM 37 N HIS A 4 -2.955 -7.042 5.092 1.00 0.00 N ATOM 38 CA HIS A 4 -3.259 -5.984 6.005 1.00 0.00 C ATOM 39 C HIS A 4 -1.933 -5.399 6.494 1.00 0.00 C ATOM 40 O HIS A 4 -1.070 -6.134 6.957 1.00 0.00 O ATOM 41 CB HIS A 4 -4.096 -6.544 7.170 1.00 0.00 C ATOM 42 CG HIS A 4 -4.734 -5.504 8.041 1.00 0.00 C ATOM 43 ND1 HIS A 4 -5.163 -5.745 9.319 1.00 0.00 N ATOM 44 CD2 HIS A 4 -5.095 -4.241 7.768 1.00 0.00 C ATOM 45 CE1 HIS A 4 -5.763 -4.682 9.789 1.00 0.00 C ATOM 46 NE2 HIS A 4 -5.737 -3.749 8.867 1.00 0.00 N ATOM 0 H HIS A 4 -3.158 -7.974 5.454 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.844 -5.198 5.527 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -4.877 -7.186 6.762 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.457 -7.174 7.789 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.911 -3.710 6.846 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.205 -4.588 10.770 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.131 -2.812 8.957 1.00 0.00 H new ATOM 55 N TYR A 5 -1.768 -4.091 6.306 1.00 0.00 N ATOM 56 CA TYR A 5 -0.545 -3.355 6.663 1.00 0.00 C ATOM 57 C TYR A 5 0.569 -3.546 5.642 1.00 0.00 C ATOM 58 O TYR A 5 1.712 -3.140 5.858 1.00 0.00 O ATOM 59 CB TYR A 5 -0.075 -3.581 8.125 1.00 0.00 C ATOM 60 CG TYR A 5 -0.906 -2.828 9.150 1.00 0.00 C ATOM 61 CD1 TYR A 5 -0.459 -1.621 9.660 1.00 0.00 C ATOM 62 CD2 TYR A 5 -2.131 -3.305 9.592 1.00 0.00 C ATOM 63 CE1 TYR A 5 -1.205 -0.909 10.572 1.00 0.00 C ATOM 64 CE2 TYR A 5 -2.884 -2.594 10.515 1.00 0.00 C ATOM 65 CZ TYR A 5 -2.410 -1.394 10.996 1.00 0.00 C ATOM 66 OH TYR A 5 -3.157 -0.660 11.896 1.00 0.00 O ATOM 0 H TYR A 5 -2.489 -3.498 5.895 1.00 0.00 H new ATOM 0 HA TYR A 5 -0.822 -2.302 6.624 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -0.113 -4.647 8.350 1.00 0.00 H new ATOM 0 HB3 TYR A 5 0.967 -3.273 8.216 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.494 -1.230 9.336 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.504 -4.244 9.212 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.838 0.033 10.952 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.835 -2.979 10.854 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.988 -1.138 12.098 1.00 0.00 H new ATOM 76 N GLY A 6 0.216 -4.115 4.510 1.00 0.00 N ATOM 77 CA GLY A 6 1.144 -4.236 3.423 1.00 0.00 C ATOM 78 C GLY A 6 0.879 -3.155 2.401 1.00 0.00 C ATOM 79 O GLY A 6 -0.214 -2.549 2.412 1.00 0.00 O ATOM 0 H GLY A 6 -0.710 -4.500 4.325 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.166 -4.156 3.794 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.050 -5.218 2.960 1.00 0.00 H new ATOM 83 N GLN A 7 1.854 -2.871 1.548 1.00 0.00 N ATOM 84 CA GLN A 7 1.663 -1.897 0.490 1.00 0.00 C ATOM 85 C GLN A 7 0.784 -2.512 -0.569 1.00 0.00 C ATOM 86 O GLN A 7 1.103 -3.555 -1.107 1.00 0.00 O ATOM 87 CB GLN A 7 2.999 -1.423 -0.108 1.00 0.00 C ATOM 88 CG GLN A 7 2.850 -0.389 -1.240 1.00 0.00 C ATOM 89 CD GLN A 7 4.192 0.162 -1.714 1.00 0.00 C ATOM 90 OE1 GLN A 7 5.211 -0.512 -1.643 1.00 0.00 O ATOM 91 NE2 GLN A 7 4.204 1.376 -2.206 1.00 0.00 N ATOM 0 H GLN A 7 2.779 -3.300 1.570 1.00 0.00 H new ATOM 0 HA GLN A 7 1.184 -1.011 0.906 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.607 -0.991 0.687 1.00 0.00 H new ATOM 0 HB3 GLN A 7 3.541 -2.288 -0.490 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.333 -0.850 -2.082 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.225 0.435 -0.894 1.00 0.00 H new ATOM 0 HE21 GLN A 7 3.340 1.916 -2.253 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.078 1.782 -2.542 1.00 0.00 H new ATOM 100 N CYS A 8 -0.314 -1.882 -0.828 1.00 0.00 N ATOM 101 CA CYS A 8 -1.300 -2.408 -1.737 1.00 0.00 C ATOM 102 C CYS A 8 -1.287 -1.726 -3.092 1.00 0.00 C ATOM 103 O CYS A 8 -1.322 -2.378 -4.116 1.00 0.00 O ATOM 104 CB CYS A 8 -2.668 -2.254 -1.097 1.00 0.00 C ATOM 105 SG CYS A 8 -2.955 -0.567 -0.441 1.00 0.00 S ATOM 0 H CYS A 8 -0.562 -0.982 -0.417 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.062 -3.456 -1.919 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.437 -2.489 -1.832 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.769 -2.977 -0.287 1.00 0.00 H new ATOM 110 N GLY A 9 -1.195 -0.422 -3.108 1.00 0.00 N ATOM 111 CA GLY A 9 -1.369 0.252 -4.357 1.00 0.00 C ATOM 112 C GLY A 9 -0.830 1.626 -4.366 1.00 0.00 C ATOM 113 O GLY A 9 -1.585 2.605 -4.416 1.00 0.00 O ATOM 0 H GLY A 9 -1.008 0.172 -2.300 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.883 -0.326 -5.143 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.432 0.286 -4.597 1.00 0.00 H new ATOM 117 N GLY A 10 0.443 1.724 -4.295 1.00 0.00 N ATOM 118 CA GLY A 10 1.068 2.994 -4.378 1.00 0.00 C ATOM 119 C GLY A 10 1.685 3.140 -5.720 1.00 0.00 C ATOM 120 O GLY A 10 1.899 2.129 -6.406 1.00 0.00 O ATOM 0 H GLY A 10 1.080 0.936 -4.179 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.337 3.785 -4.211 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.827 3.092 -3.602 1.00 0.00 H new ATOM 124 N ILE A 11 1.951 4.353 -6.125 1.00 0.00 N ATOM 125 CA ILE A 11 2.554 4.599 -7.416 1.00 0.00 C ATOM 126 C ILE A 11 3.943 3.946 -7.452 1.00 0.00 C ATOM 127 O ILE A 11 4.774 4.181 -6.574 1.00 0.00 O ATOM 128 CB ILE A 11 2.661 6.125 -7.710 1.00 0.00 C ATOM 129 CG1 ILE A 11 1.278 6.787 -7.568 1.00 0.00 C ATOM 130 CG2 ILE A 11 3.222 6.362 -9.114 1.00 0.00 C ATOM 131 CD1 ILE A 11 1.278 8.290 -7.790 1.00 0.00 C ATOM 0 H ILE A 11 1.760 5.193 -5.579 1.00 0.00 H new ATOM 0 HA ILE A 11 1.922 4.163 -8.189 1.00 0.00 H new ATOM 0 HB ILE A 11 3.343 6.573 -6.987 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.593 6.326 -8.280 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.889 6.579 -6.571 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.290 7.433 -9.303 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.214 5.917 -9.189 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.562 5.905 -9.851 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.265 8.675 -7.671 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.935 8.765 -7.062 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.634 8.509 -8.797 1.00 0.00 H new ATOM 143 N GLY A 12 4.145 3.075 -8.409 1.00 0.00 N ATOM 144 CA GLY A 12 5.406 2.394 -8.542 1.00 0.00 C ATOM 145 C GLY A 12 5.331 0.963 -8.063 1.00 0.00 C ATOM 146 O GLY A 12 6.219 0.146 -8.351 1.00 0.00 O ATOM 0 H GLY A 12 3.448 2.821 -9.109 1.00 0.00 H new ATOM 0 HA2 GLY A 12 5.718 2.411 -9.586 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.168 2.927 -7.973 1.00 0.00 H new ATOM 150 N TYR A 13 4.278 0.647 -7.340 1.00 0.00 N ATOM 151 CA TYR A 13 4.091 -0.686 -6.817 1.00 0.00 C ATOM 152 C TYR A 13 3.275 -1.507 -7.803 1.00 0.00 C ATOM 153 O TYR A 13 2.117 -1.195 -8.078 1.00 0.00 O ATOM 154 CB TYR A 13 3.404 -0.637 -5.441 1.00 0.00 C ATOM 155 CG TYR A 13 3.268 -1.984 -4.765 1.00 0.00 C ATOM 156 CD1 TYR A 13 2.071 -2.687 -4.794 1.00 0.00 C ATOM 157 CD2 TYR A 13 4.348 -2.555 -4.109 1.00 0.00 C ATOM 158 CE1 TYR A 13 1.957 -3.921 -4.186 1.00 0.00 C ATOM 159 CE2 TYR A 13 4.246 -3.784 -3.495 1.00 0.00 C ATOM 160 CZ TYR A 13 3.055 -4.467 -3.537 1.00 0.00 C ATOM 161 OH TYR A 13 2.958 -5.701 -2.931 1.00 0.00 O ATOM 0 H TYR A 13 3.534 1.302 -7.101 1.00 0.00 H new ATOM 0 HA TYR A 13 5.064 -1.159 -6.684 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.970 0.028 -4.789 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.412 -0.201 -5.558 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.217 -2.262 -5.300 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.289 -2.025 -4.079 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.020 -4.457 -4.215 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.098 -4.208 -2.984 1.00 0.00 H new ATOM 0 HH TYR A 13 3.819 -5.934 -2.524 1.00 0.00 H new ATOM 171 N SER A 14 3.874 -2.539 -8.331 1.00 0.00 N ATOM 172 CA SER A 14 3.231 -3.372 -9.320 1.00 0.00 C ATOM 173 C SER A 14 2.928 -4.769 -8.772 1.00 0.00 C ATOM 174 O SER A 14 2.703 -5.719 -9.524 1.00 0.00 O ATOM 175 CB SER A 14 4.116 -3.419 -10.560 1.00 0.00 C ATOM 176 OG SER A 14 5.479 -3.576 -10.188 1.00 0.00 O ATOM 0 H SER A 14 4.822 -2.829 -8.090 1.00 0.00 H new ATOM 0 HA SER A 14 2.265 -2.944 -9.588 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.810 -4.245 -11.202 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.993 -2.503 -11.138 1.00 0.00 H new ATOM 0 HG SER A 14 6.036 -3.606 -10.993 1.00 0.00 H new ATOM 182 N GLY A 15 2.873 -4.869 -7.464 1.00 0.00 N ATOM 183 CA GLY A 15 2.571 -6.125 -6.812 1.00 0.00 C ATOM 184 C GLY A 15 1.070 -6.365 -6.704 1.00 0.00 C ATOM 185 O GLY A 15 0.286 -5.889 -7.556 1.00 0.00 O ATOM 0 H GLY A 15 3.035 -4.090 -6.825 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.030 -6.942 -7.369 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.012 -6.131 -5.815 1.00 0.00 H new ATOM 189 N PRO A 16 0.649 -7.145 -5.715 1.00 0.00 N ATOM 190 CA PRO A 16 -0.764 -7.372 -5.398 1.00 0.00 C ATOM 191 C PRO A 16 -1.475 -6.075 -5.000 1.00 0.00 C ATOM 192 O PRO A 16 -1.205 -5.508 -3.949 1.00 0.00 O ATOM 193 CB PRO A 16 -0.697 -8.316 -4.192 1.00 0.00 C ATOM 194 CG PRO A 16 0.668 -8.099 -3.644 1.00 0.00 C ATOM 195 CD PRO A 16 1.519 -7.932 -4.832 1.00 0.00 C ATOM 0 HA PRO A 16 -1.320 -7.767 -6.248 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.465 -8.079 -3.456 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.848 -9.354 -4.488 1.00 0.00 H new ATOM 0 HG2 PRO A 16 0.703 -7.218 -3.003 1.00 0.00 H new ATOM 0 HG3 PRO A 16 0.992 -8.946 -3.039 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.447 -7.409 -4.600 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.794 -8.889 -5.276 1.00 0.00 H new ATOM 203 N THR A 17 -2.361 -5.607 -5.840 1.00 0.00 N ATOM 204 CA THR A 17 -3.059 -4.376 -5.562 1.00 0.00 C ATOM 205 C THR A 17 -4.414 -4.662 -4.926 1.00 0.00 C ATOM 206 O THR A 17 -5.012 -3.810 -4.257 1.00 0.00 O ATOM 207 CB THR A 17 -3.233 -3.544 -6.848 1.00 0.00 C ATOM 208 OG1 THR A 17 -3.931 -4.326 -7.852 1.00 0.00 O ATOM 209 CG2 THR A 17 -1.876 -3.112 -7.392 1.00 0.00 C ATOM 0 H THR A 17 -2.617 -6.056 -6.719 1.00 0.00 H new ATOM 0 HA THR A 17 -2.461 -3.797 -4.858 1.00 0.00 H new ATOM 0 HB THR A 17 -3.817 -2.655 -6.608 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.040 -3.791 -8.666 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.018 -2.526 -8.300 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.361 -2.507 -6.646 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.278 -3.994 -7.620 1.00 0.00 H new ATOM 217 N VAL A 18 -4.885 -5.870 -5.133 1.00 0.00 N ATOM 218 CA VAL A 18 -6.156 -6.305 -4.622 1.00 0.00 C ATOM 219 C VAL A 18 -5.991 -6.726 -3.177 1.00 0.00 C ATOM 220 O VAL A 18 -5.212 -7.626 -2.882 1.00 0.00 O ATOM 221 CB VAL A 18 -6.703 -7.499 -5.456 1.00 0.00 C ATOM 222 CG1 VAL A 18 -8.059 -7.965 -4.945 1.00 0.00 C ATOM 223 CG2 VAL A 18 -6.792 -7.125 -6.925 1.00 0.00 C ATOM 0 H VAL A 18 -4.388 -6.583 -5.667 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.867 -5.482 -4.692 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.003 -8.327 -5.344 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.409 -8.800 -5.552 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.966 -8.285 -3.907 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -8.774 -7.145 -5.010 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.176 -7.972 -7.493 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.462 -6.274 -7.044 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.801 -6.860 -7.294 1.00 0.00 H new ATOM 233 N CYS A 19 -6.675 -6.055 -2.290 1.00 0.00 N ATOM 234 CA CYS A 19 -6.641 -6.387 -0.874 1.00 0.00 C ATOM 235 C CYS A 19 -7.490 -7.597 -0.563 1.00 0.00 C ATOM 236 O CYS A 19 -8.308 -8.030 -1.385 1.00 0.00 O ATOM 237 CB CYS A 19 -7.111 -5.215 -0.026 1.00 0.00 C ATOM 238 SG CYS A 19 -5.932 -3.859 0.120 1.00 0.00 S ATOM 0 H CYS A 19 -7.274 -5.262 -2.519 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.604 -6.616 -0.631 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.037 -4.827 -0.450 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.347 -5.581 0.973 1.00 0.00 H new ATOM 243 N ALA A 20 -7.269 -8.161 0.603 1.00 0.00 N ATOM 244 CA ALA A 20 -8.052 -9.261 1.095 1.00 0.00 C ATOM 245 C ALA A 20 -9.401 -8.713 1.559 1.00 0.00 C ATOM 246 O ALA A 20 -9.495 -7.523 1.914 1.00 0.00 O ATOM 247 CB ALA A 20 -7.306 -9.945 2.237 1.00 0.00 C ATOM 0 H ALA A 20 -6.531 -7.862 1.240 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.218 -10.004 0.315 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.899 -10.780 2.611 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.347 -10.315 1.875 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -7.138 -9.230 3.042 1.00 0.00 H new ATOM 253 N SER A 21 -10.424 -9.531 1.546 1.00 0.00 N ATOM 254 CA SER A 21 -11.746 -9.087 1.910 1.00 0.00 C ATOM 255 C SER A 21 -11.782 -8.578 3.356 1.00 0.00 C ATOM 256 O SER A 21 -11.418 -9.290 4.299 1.00 0.00 O ATOM 257 CB SER A 21 -12.747 -10.206 1.669 1.00 0.00 C ATOM 258 OG SER A 21 -12.681 -10.635 0.308 1.00 0.00 O ATOM 0 H SER A 21 -10.365 -10.515 1.285 1.00 0.00 H new ATOM 0 HA SER A 21 -12.025 -8.243 1.279 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.536 -11.044 2.334 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.754 -9.861 1.902 1.00 0.00 H new ATOM 0 HG SER A 21 -13.327 -11.357 0.161 1.00 0.00 H new ATOM 264 N GLY A 22 -12.167 -7.328 3.505 1.00 0.00 N ATOM 265 CA GLY A 22 -12.206 -6.702 4.797 1.00 0.00 C ATOM 266 C GLY A 22 -11.152 -5.632 4.926 1.00 0.00 C ATOM 267 O GLY A 22 -11.270 -4.726 5.746 1.00 0.00 O ATOM 0 H GLY A 22 -12.459 -6.726 2.735 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.191 -6.265 4.961 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.058 -7.455 5.571 1.00 0.00 H new ATOM 271 N THR A 23 -10.140 -5.701 4.104 1.00 0.00 N ATOM 272 CA THR A 23 -9.094 -4.712 4.134 1.00 0.00 C ATOM 273 C THR A 23 -9.226 -3.771 2.936 1.00 0.00 C ATOM 274 O THR A 23 -9.693 -4.188 1.862 1.00 0.00 O ATOM 275 CB THR A 23 -7.684 -5.364 4.220 1.00 0.00 C ATOM 276 OG1 THR A 23 -7.504 -6.346 3.190 1.00 0.00 O ATOM 277 CG2 THR A 23 -7.479 -6.022 5.573 1.00 0.00 C ATOM 0 H THR A 23 -10.016 -6.432 3.404 1.00 0.00 H new ATOM 0 HA THR A 23 -9.207 -4.118 5.041 1.00 0.00 H new ATOM 0 HB THR A 23 -6.950 -4.570 4.086 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.315 -6.397 2.642 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.487 -6.472 5.612 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.569 -5.273 6.359 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.234 -6.795 5.720 1.00 0.00 H new ATOM 285 N THR A 24 -8.868 -2.519 3.123 1.00 0.00 N ATOM 286 CA THR A 24 -9.011 -1.512 2.096 1.00 0.00 C ATOM 287 C THR A 24 -7.681 -0.827 1.823 1.00 0.00 C ATOM 288 O THR A 24 -6.962 -0.469 2.755 1.00 0.00 O ATOM 289 CB THR A 24 -10.077 -0.451 2.503 1.00 0.00 C ATOM 290 OG1 THR A 24 -9.816 0.054 3.836 1.00 0.00 O ATOM 291 CG2 THR A 24 -11.485 -1.030 2.441 1.00 0.00 C ATOM 0 H THR A 24 -8.468 -2.171 3.994 1.00 0.00 H new ATOM 0 HA THR A 24 -9.343 -2.011 1.186 1.00 0.00 H new ATOM 0 HB THR A 24 -10.008 0.371 1.790 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.982 -0.332 4.175 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.206 -0.265 2.731 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.697 -1.363 1.425 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.561 -1.877 3.123 1.00 0.00 H new ATOM 299 N CYS A 25 -7.349 -0.668 0.573 1.00 0.00 N ATOM 300 CA CYS A 25 -6.113 -0.025 0.189 1.00 0.00 C ATOM 301 C CYS A 25 -6.227 1.463 0.443 1.00 0.00 C ATOM 302 O CYS A 25 -7.049 2.139 -0.183 1.00 0.00 O ATOM 303 CB CYS A 25 -5.814 -0.282 -1.286 1.00 0.00 C ATOM 304 SG CYS A 25 -4.174 0.299 -1.804 1.00 0.00 S ATOM 0 H CYS A 25 -7.923 -0.978 -0.211 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.296 -0.436 0.781 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.891 -1.351 -1.483 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.574 0.210 -1.894 1.00 0.00 H new ATOM 309 N GLN A 26 -5.467 1.967 1.383 1.00 0.00 N ATOM 310 CA GLN A 26 -5.535 3.340 1.726 1.00 0.00 C ATOM 311 C GLN A 26 -4.221 4.039 1.443 1.00 0.00 C ATOM 312 O GLN A 26 -3.143 3.545 1.794 1.00 0.00 O ATOM 313 CB GLN A 26 -5.940 3.488 3.179 1.00 0.00 C ATOM 314 CG GLN A 26 -7.332 2.939 3.473 1.00 0.00 C ATOM 315 CD GLN A 26 -7.756 3.117 4.907 1.00 0.00 C ATOM 316 OE1 GLN A 26 -7.364 4.080 5.579 1.00 0.00 O ATOM 317 NE2 GLN A 26 -8.557 2.212 5.393 1.00 0.00 N ATOM 0 H GLN A 26 -4.790 1.428 1.923 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.293 3.819 1.106 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.213 2.972 3.807 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.907 4.542 3.453 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.054 3.435 2.824 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.356 1.878 3.224 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.859 1.432 4.809 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.882 2.283 6.357 1.00 0.00 H new ATOM 326 N VAL A 27 -4.316 5.167 0.804 1.00 0.00 N ATOM 327 CA VAL A 27 -3.173 5.966 0.441 1.00 0.00 C ATOM 328 C VAL A 27 -2.633 6.680 1.670 1.00 0.00 C ATOM 329 O VAL A 27 -3.338 7.475 2.301 1.00 0.00 O ATOM 330 CB VAL A 27 -3.558 7.005 -0.661 1.00 0.00 C ATOM 331 CG1 VAL A 27 -2.408 7.946 -0.982 1.00 0.00 C ATOM 332 CG2 VAL A 27 -4.002 6.289 -1.922 1.00 0.00 C ATOM 0 H VAL A 27 -5.207 5.570 0.512 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.400 5.311 0.040 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.380 7.605 -0.270 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.719 8.651 -1.753 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.124 8.493 -0.083 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.555 7.369 -1.341 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.268 7.023 -2.683 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.189 5.663 -2.290 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.868 5.666 -1.701 1.00 0.00 H new ATOM 342 N LEU A 28 -1.421 6.369 2.039 1.00 0.00 N ATOM 343 CA LEU A 28 -0.801 7.036 3.156 1.00 0.00 C ATOM 344 C LEU A 28 0.001 8.190 2.611 1.00 0.00 C ATOM 345 O LEU A 28 -0.112 9.327 3.067 1.00 0.00 O ATOM 346 CB LEU A 28 0.110 6.094 3.949 1.00 0.00 C ATOM 347 CG LEU A 28 -0.505 4.797 4.486 1.00 0.00 C ATOM 348 CD1 LEU A 28 0.464 4.114 5.417 1.00 0.00 C ATOM 349 CD2 LEU A 28 -1.819 5.044 5.195 1.00 0.00 C ATOM 0 H LEU A 28 -0.843 5.661 1.586 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.574 7.382 3.842 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.953 5.827 3.312 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.513 6.650 4.795 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.709 4.151 3.632 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.019 3.193 5.794 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.382 3.879 4.878 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.693 4.775 6.253 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.219 4.098 5.559 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.657 5.718 6.036 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.528 5.495 4.501 1.00 0.00 H new ATOM 361 N ASN A 29 0.774 7.888 1.611 1.00 0.00 N ATOM 362 CA ASN A 29 1.574 8.849 0.887 1.00 0.00 C ATOM 363 C ASN A 29 1.285 8.574 -0.577 1.00 0.00 C ATOM 364 O ASN A 29 0.706 7.533 -0.859 1.00 0.00 O ATOM 365 CB ASN A 29 3.084 8.666 1.168 1.00 0.00 C ATOM 366 CG ASN A 29 3.506 8.858 2.612 1.00 0.00 C ATOM 367 OD1 ASN A 29 2.869 9.570 3.384 1.00 0.00 O ATOM 368 ND2 ASN A 29 4.607 8.251 2.977 1.00 0.00 N ATOM 0 H ASN A 29 0.873 6.936 1.260 1.00 0.00 H new ATOM 0 HA ASN A 29 1.329 9.868 1.185 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.376 7.664 0.852 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.639 9.370 0.548 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.960 8.362 3.928 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.112 7.667 2.311 1.00 0.00 H new ATOM 375 N PRO A 30 1.670 9.443 -1.549 1.00 0.00 N ATOM 376 CA PRO A 30 1.325 9.202 -2.949 1.00 0.00 C ATOM 377 C PRO A 30 1.907 7.894 -3.497 1.00 0.00 C ATOM 378 O PRO A 30 1.287 7.220 -4.329 1.00 0.00 O ATOM 379 CB PRO A 30 1.869 10.400 -3.723 1.00 0.00 C ATOM 380 CG PRO A 30 2.573 11.285 -2.743 1.00 0.00 C ATOM 381 CD PRO A 30 2.451 10.683 -1.366 1.00 0.00 C ATOM 0 HA PRO A 30 0.245 9.095 -3.052 1.00 0.00 H new ATOM 0 HB2 PRO A 30 2.554 10.072 -4.505 1.00 0.00 H new ATOM 0 HB3 PRO A 30 1.059 10.939 -4.214 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.623 11.390 -3.017 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.138 12.284 -2.757 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.432 10.470 -0.942 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.949 11.366 -0.681 1.00 0.00 H new ATOM 389 N TYR A 31 3.073 7.516 -3.027 1.00 0.00 N ATOM 390 CA TYR A 31 3.670 6.300 -3.502 1.00 0.00 C ATOM 391 C TYR A 31 3.451 5.158 -2.520 1.00 0.00 C ATOM 392 O TYR A 31 3.424 4.000 -2.910 1.00 0.00 O ATOM 393 CB TYR A 31 5.166 6.497 -3.812 1.00 0.00 C ATOM 394 CG TYR A 31 5.440 7.504 -4.914 1.00 0.00 C ATOM 395 CD1 TYR A 31 5.685 7.080 -6.201 1.00 0.00 C ATOM 396 CD2 TYR A 31 5.432 8.874 -4.670 1.00 0.00 C ATOM 397 CE1 TYR A 31 5.920 7.972 -7.217 1.00 0.00 C ATOM 398 CE2 TYR A 31 5.668 9.777 -5.687 1.00 0.00 C ATOM 399 CZ TYR A 31 5.910 9.315 -6.961 1.00 0.00 C ATOM 400 OH TYR A 31 6.146 10.206 -7.988 1.00 0.00 O ATOM 0 H TYR A 31 3.615 8.025 -2.329 1.00 0.00 H new ATOM 0 HA TYR A 31 3.175 6.030 -4.435 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.675 6.820 -2.904 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.597 5.537 -4.095 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.692 6.022 -6.416 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.238 9.236 -3.671 1.00 0.00 H new ATOM 0 HE1 TYR A 31 6.113 7.614 -8.217 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.663 10.838 -5.485 1.00 0.00 H new ATOM 0 HH TYR A 31 6.103 11.122 -7.643 1.00 0.00 H new ATOM 410 N TYR A 32 3.257 5.462 -1.258 1.00 0.00 N ATOM 411 CA TYR A 32 3.012 4.404 -0.311 1.00 0.00 C ATOM 412 C TYR A 32 1.532 4.321 0.070 1.00 0.00 C ATOM 413 O TYR A 32 0.996 5.208 0.742 1.00 0.00 O ATOM 414 CB TYR A 32 3.896 4.548 0.936 1.00 0.00 C ATOM 415 CG TYR A 32 3.862 3.330 1.838 1.00 0.00 C ATOM 416 CD1 TYR A 32 4.626 2.211 1.541 1.00 0.00 C ATOM 417 CD2 TYR A 32 3.068 3.293 2.973 1.00 0.00 C ATOM 418 CE1 TYR A 32 4.599 1.092 2.343 1.00 0.00 C ATOM 419 CE2 TYR A 32 3.035 2.173 3.788 1.00 0.00 C ATOM 420 CZ TYR A 32 3.803 1.074 3.468 1.00 0.00 C ATOM 421 OH TYR A 32 3.772 -0.053 4.276 1.00 0.00 O ATOM 0 H TYR A 32 3.264 6.406 -0.872 1.00 0.00 H new ATOM 0 HA TYR A 32 3.280 3.467 -0.800 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.924 4.733 0.625 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.573 5.421 1.503 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.255 2.218 0.663 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.464 4.152 3.227 1.00 0.00 H new ATOM 0 HE1 TYR A 32 5.200 0.231 2.091 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.411 2.161 4.669 1.00 0.00 H new ATOM 0 HH TYR A 32 4.069 0.184 5.179 1.00 0.00 H new ATOM 431 N SER A 33 0.903 3.247 -0.305 1.00 0.00 N ATOM 432 CA SER A 33 -0.464 2.993 0.064 1.00 0.00 C ATOM 433 C SER A 33 -0.481 1.693 0.827 1.00 0.00 C ATOM 434 O SER A 33 0.112 0.709 0.375 1.00 0.00 O ATOM 435 CB SER A 33 -1.354 2.898 -1.181 1.00 0.00 C ATOM 436 OG SER A 33 -1.200 4.042 -2.005 1.00 0.00 O ATOM 0 H SER A 33 1.324 2.516 -0.879 1.00 0.00 H new ATOM 0 HA SER A 33 -0.854 3.806 0.676 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.100 2.001 -1.746 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.397 2.800 -0.880 1.00 0.00 H new ATOM 0 HG SER A 33 -1.390 3.802 -2.936 1.00 0.00 H new ATOM 442 N GLN A 34 -1.135 1.678 1.944 1.00 0.00 N ATOM 443 CA GLN A 34 -1.134 0.538 2.814 1.00 0.00 C ATOM 444 C GLN A 34 -2.554 0.038 2.986 1.00 0.00 C ATOM 445 O GLN A 34 -3.491 0.830 3.060 1.00 0.00 O ATOM 446 CB GLN A 34 -0.504 0.923 4.151 1.00 0.00 C ATOM 447 CG GLN A 34 -0.407 -0.194 5.159 1.00 0.00 C ATOM 448 CD GLN A 34 0.331 0.214 6.416 1.00 0.00 C ATOM 449 OE1 GLN A 34 -0.262 0.708 7.367 1.00 0.00 O ATOM 450 NE2 GLN A 34 1.626 0.013 6.435 1.00 0.00 N ATOM 0 H GLN A 34 -1.691 2.462 2.284 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.542 -0.270 2.383 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.497 1.311 3.965 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.084 1.736 4.588 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.411 -0.527 5.424 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.101 -1.045 4.705 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.090 -0.401 5.626 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.170 0.270 7.259 1.00 0.00 H new ATOM 459 N CYS A 35 -2.718 -1.255 2.994 1.00 0.00 N ATOM 460 CA CYS A 35 -4.032 -1.817 3.105 1.00 0.00 C ATOM 461 C CYS A 35 -4.439 -1.912 4.561 1.00 0.00 C ATOM 462 O CYS A 35 -3.762 -2.557 5.371 1.00 0.00 O ATOM 463 CB CYS A 35 -4.104 -3.174 2.436 1.00 0.00 C ATOM 464 SG CYS A 35 -5.784 -3.720 2.136 1.00 0.00 S ATOM 0 H CYS A 35 -1.962 -1.936 2.925 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.731 -1.158 2.590 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.566 -3.135 1.489 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.596 -3.908 3.061 1.00 0.00 H new ATOM 469 N LEU A 36 -5.519 -1.274 4.888 1.00 0.00 N ATOM 470 CA LEU A 36 -6.015 -1.200 6.219 1.00 0.00 C ATOM 471 C LEU A 36 -7.411 -1.774 6.251 1.00 0.00 C ATOM 472 O LEU A 36 -7.639 -2.754 6.962 1.00 0.00 O ATOM 473 CB LEU A 36 -5.983 0.247 6.710 1.00 0.00 C ATOM 474 CG LEU A 36 -4.589 0.900 6.743 1.00 0.00 C ATOM 475 CD1 LEU A 36 -4.680 2.360 7.143 1.00 0.00 C ATOM 476 CD2 LEU A 36 -3.663 0.146 7.691 1.00 0.00 C ATOM 477 OXT LEU A 36 -8.265 -1.319 5.472 1.00 0.00 O ATOM 0 H LEU A 36 -6.096 -0.775 4.211 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.386 -1.783 6.892 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.631 0.845 6.069 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.406 0.282 7.714 1.00 0.00 H new ATOM 0 HG LEU A 36 -4.172 0.849 5.737 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.681 2.796 7.158 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.299 2.896 6.424 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.125 2.438 8.135 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.683 0.624 7.699 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.082 0.160 8.697 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.560 -0.886 7.355 1.00 0.00 H new