USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=12 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 180:sc= 0 USER MOD Set 1.2: A 34 GLN : amide:sc= 1.09 K(o=1.1,f=-1.8!) USER MOD Single : A 3 SER OG : rot 180:sc= 0.101 USER MOD Single : A 4 HIS : no HD1:sc= -0.493 X(o=-0.49,f=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.0674 X(o=-0.067,f=-0.43) USER MOD Single : A 13 TYR OH : rot -65:sc= 0.141 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0105 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 -9:sc= 0.0824 USER MOD Single : A 24 THR OG1 : rot 12:sc= 0.799 USER MOD Single : A 26 GLN :FLIP amide:sc= -0.435 F(o=-1.2!,f=-0.43) USER MOD Single : A 29 ASN : amide:sc=-0.000973 X(o=-0.00097,f=-0.00097) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 152:sc= 0.72 USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 -3.004 -8.202 -1.472 1.00 0.00 N ATOM 18 CA ALA A 2 -2.529 -7.130 -0.651 1.00 0.00 C ATOM 19 C ALA A 2 -3.002 -7.384 0.755 1.00 0.00 C ATOM 20 O ALA A 2 -4.204 -7.401 1.046 1.00 0.00 O ATOM 21 CB ALA A 2 -2.974 -5.779 -1.173 1.00 0.00 C ATOM 0 HA ALA A 2 -1.440 -7.100 -0.670 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.592 -4.993 -0.521 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.587 -5.633 -2.182 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -4.063 -5.737 -1.192 1.00 0.00 H new ATOM 27 N SER A 3 -2.062 -7.652 1.577 1.00 0.00 N ATOM 28 CA SER A 3 -2.268 -8.055 2.923 1.00 0.00 C ATOM 29 C SER A 3 -2.474 -6.873 3.862 1.00 0.00 C ATOM 30 O SER A 3 -2.034 -5.742 3.580 1.00 0.00 O ATOM 31 CB SER A 3 -1.081 -8.921 3.317 1.00 0.00 C ATOM 32 OG SER A 3 0.160 -8.312 2.848 1.00 0.00 O ATOM 0 H SER A 3 -1.076 -7.595 1.322 1.00 0.00 H new ATOM 0 HA SER A 3 -3.191 -8.628 3.008 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.051 -9.040 4.400 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.190 -9.918 2.890 1.00 0.00 H new ATOM 0 HG SER A 3 0.919 -8.875 3.107 1.00 0.00 H new ATOM 37 N HIS A 4 -3.176 -7.126 4.954 1.00 0.00 N ATOM 38 CA HIS A 4 -3.464 -6.117 5.953 1.00 0.00 C ATOM 39 C HIS A 4 -2.146 -5.625 6.541 1.00 0.00 C ATOM 40 O HIS A 4 -1.381 -6.422 7.083 1.00 0.00 O ATOM 41 CB HIS A 4 -4.353 -6.718 7.057 1.00 0.00 C ATOM 42 CG HIS A 4 -5.010 -5.713 7.965 1.00 0.00 C ATOM 43 ND1 HIS A 4 -5.398 -5.997 9.250 1.00 0.00 N ATOM 44 CD2 HIS A 4 -5.415 -4.444 7.732 1.00 0.00 C ATOM 45 CE1 HIS A 4 -6.011 -4.957 9.763 1.00 0.00 C ATOM 46 NE2 HIS A 4 -6.030 -4.001 8.865 1.00 0.00 N ATOM 0 H HIS A 4 -3.564 -8.044 5.171 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.996 -5.280 5.501 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -5.129 -7.323 6.588 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.747 -7.391 7.664 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.277 -3.885 6.818 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.429 -4.898 10.757 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.439 -3.075 8.994 1.00 0.00 H new ATOM 55 N TYR A 5 -1.890 -4.323 6.379 1.00 0.00 N ATOM 56 CA TYR A 5 -0.661 -3.632 6.825 1.00 0.00 C ATOM 57 C TYR A 5 0.471 -3.732 5.812 1.00 0.00 C ATOM 58 O TYR A 5 1.571 -3.216 6.039 1.00 0.00 O ATOM 59 CB TYR A 5 -0.197 -4.004 8.257 1.00 0.00 C ATOM 60 CG TYR A 5 -1.136 -3.537 9.343 1.00 0.00 C ATOM 61 CD1 TYR A 5 -2.105 -4.379 9.870 1.00 0.00 C ATOM 62 CD2 TYR A 5 -1.056 -2.243 9.837 1.00 0.00 C ATOM 63 CE1 TYR A 5 -2.965 -3.939 10.854 1.00 0.00 C ATOM 64 CE2 TYR A 5 -1.911 -1.799 10.824 1.00 0.00 C ATOM 65 CZ TYR A 5 -2.864 -2.652 11.328 1.00 0.00 C ATOM 66 OH TYR A 5 -3.733 -2.209 12.300 1.00 0.00 O ATOM 0 H TYR A 5 -2.549 -3.695 5.920 1.00 0.00 H new ATOM 0 HA TYR A 5 -0.949 -2.582 6.884 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -0.089 -5.087 8.324 1.00 0.00 H new ATOM 0 HB3 TYR A 5 0.789 -3.574 8.433 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.187 -5.392 9.505 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -0.310 -1.570 9.441 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.717 -4.604 11.252 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.832 -0.789 11.198 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.526 -1.278 12.524 1.00 0.00 H new ATOM 76 N GLY A 6 0.190 -4.336 4.686 1.00 0.00 N ATOM 77 CA GLY A 6 1.158 -4.408 3.627 1.00 0.00 C ATOM 78 C GLY A 6 0.896 -3.327 2.613 1.00 0.00 C ATOM 79 O GLY A 6 -0.190 -2.708 2.636 1.00 0.00 O ATOM 0 H GLY A 6 -0.703 -4.785 4.481 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.163 -4.299 4.034 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.112 -5.386 3.148 1.00 0.00 H new ATOM 83 N GLN A 7 1.860 -3.064 1.744 1.00 0.00 N ATOM 84 CA GLN A 7 1.689 -2.071 0.706 1.00 0.00 C ATOM 85 C GLN A 7 0.760 -2.624 -0.344 1.00 0.00 C ATOM 86 O GLN A 7 0.945 -3.732 -0.821 1.00 0.00 O ATOM 87 CB GLN A 7 3.034 -1.636 0.092 1.00 0.00 C ATOM 88 CG GLN A 7 2.907 -0.606 -1.033 1.00 0.00 C ATOM 89 CD GLN A 7 4.254 -0.106 -1.512 1.00 0.00 C ATOM 90 OE1 GLN A 7 5.254 -0.813 -1.450 1.00 0.00 O ATOM 91 NE2 GLN A 7 4.299 1.097 -2.002 1.00 0.00 N ATOM 0 H GLN A 7 2.769 -3.528 1.741 1.00 0.00 H new ATOM 0 HA GLN A 7 1.253 -1.174 1.145 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.663 -1.221 0.880 1.00 0.00 H new ATOM 0 HB3 GLN A 7 3.546 -2.517 -0.294 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.369 -1.051 -1.870 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.312 0.238 -0.684 1.00 0.00 H new ATOM 0 HE21 GLN A 7 3.452 1.664 -2.042 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.182 1.474 -2.347 1.00 0.00 H new ATOM 100 N CYS A 8 -0.239 -1.870 -0.673 1.00 0.00 N ATOM 101 CA CYS A 8 -1.248 -2.333 -1.585 1.00 0.00 C ATOM 102 C CYS A 8 -1.167 -1.683 -2.956 1.00 0.00 C ATOM 103 O CYS A 8 -1.228 -2.363 -3.952 1.00 0.00 O ATOM 104 CB CYS A 8 -2.610 -2.103 -0.976 1.00 0.00 C ATOM 105 SG CYS A 8 -2.872 -0.378 -0.439 1.00 0.00 S ATOM 0 H CYS A 8 -0.383 -0.923 -0.323 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.075 -3.397 -1.745 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.377 -2.371 -1.703 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.736 -2.767 -0.121 1.00 0.00 H new ATOM 110 N GLY A 9 -1.005 -0.377 -3.018 1.00 0.00 N ATOM 111 CA GLY A 9 -1.071 0.255 -4.303 1.00 0.00 C ATOM 112 C GLY A 9 -0.584 1.661 -4.323 1.00 0.00 C ATOM 113 O GLY A 9 -1.385 2.601 -4.362 1.00 0.00 O ATOM 0 H GLY A 9 -0.834 0.240 -2.224 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.485 -0.330 -5.012 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.104 0.236 -4.651 1.00 0.00 H new ATOM 117 N GLY A 10 0.699 1.824 -4.263 1.00 0.00 N ATOM 118 CA GLY A 10 1.270 3.141 -4.372 1.00 0.00 C ATOM 119 C GLY A 10 1.899 3.299 -5.718 1.00 0.00 C ATOM 120 O GLY A 10 2.118 2.294 -6.401 1.00 0.00 O ATOM 0 H GLY A 10 1.374 1.069 -4.140 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.498 3.897 -4.228 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.014 3.293 -3.590 1.00 0.00 H new ATOM 124 N ILE A 11 2.191 4.522 -6.108 1.00 0.00 N ATOM 125 CA ILE A 11 2.800 4.792 -7.404 1.00 0.00 C ATOM 126 C ILE A 11 4.168 4.116 -7.497 1.00 0.00 C ATOM 127 O ILE A 11 5.061 4.359 -6.665 1.00 0.00 O ATOM 128 CB ILE A 11 2.945 6.318 -7.676 1.00 0.00 C ATOM 129 CG1 ILE A 11 1.579 7.010 -7.561 1.00 0.00 C ATOM 130 CG2 ILE A 11 3.556 6.561 -9.062 1.00 0.00 C ATOM 131 CD1 ILE A 11 1.611 8.507 -7.814 1.00 0.00 C ATOM 0 H ILE A 11 2.017 5.354 -5.545 1.00 0.00 H new ATOM 0 HA ILE A 11 2.136 4.381 -8.165 1.00 0.00 H new ATOM 0 HB ILE A 11 3.614 6.743 -6.928 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.891 6.549 -8.269 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.177 6.831 -6.564 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.650 7.633 -9.235 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.541 6.098 -9.112 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.911 6.125 -9.825 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.605 8.915 -7.713 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.271 8.984 -7.090 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.980 8.698 -8.822 1.00 0.00 H new ATOM 143 N GLY A 12 4.306 3.244 -8.464 1.00 0.00 N ATOM 144 CA GLY A 12 5.540 2.533 -8.657 1.00 0.00 C ATOM 145 C GLY A 12 5.444 1.115 -8.158 1.00 0.00 C ATOM 146 O GLY A 12 6.348 0.302 -8.377 1.00 0.00 O ATOM 0 H GLY A 12 3.572 3.010 -9.133 1.00 0.00 H new ATOM 0 HA2 GLY A 12 5.798 2.530 -9.716 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.345 3.050 -8.134 1.00 0.00 H new ATOM 150 N TYR A 13 4.353 0.808 -7.502 1.00 0.00 N ATOM 151 CA TYR A 13 4.134 -0.503 -6.962 1.00 0.00 C ATOM 152 C TYR A 13 3.203 -1.289 -7.878 1.00 0.00 C ATOM 153 O TYR A 13 1.992 -1.023 -7.941 1.00 0.00 O ATOM 154 CB TYR A 13 3.565 -0.399 -5.537 1.00 0.00 C ATOM 155 CG TYR A 13 3.300 -1.716 -4.849 1.00 0.00 C ATOM 156 CD1 TYR A 13 2.014 -2.221 -4.749 1.00 0.00 C ATOM 157 CD2 TYR A 13 4.332 -2.444 -4.288 1.00 0.00 C ATOM 158 CE1 TYR A 13 1.767 -3.410 -4.108 1.00 0.00 C ATOM 159 CE2 TYR A 13 4.090 -3.638 -3.646 1.00 0.00 C ATOM 160 CZ TYR A 13 2.805 -4.114 -3.557 1.00 0.00 C ATOM 161 OH TYR A 13 2.557 -5.306 -2.920 1.00 0.00 O ATOM 0 H TYR A 13 3.592 1.465 -7.329 1.00 0.00 H new ATOM 0 HA TYR A 13 5.083 -1.037 -6.904 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.261 0.177 -4.927 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.633 0.165 -5.576 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.192 -1.671 -5.182 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.343 -2.071 -4.354 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.758 -3.789 -4.038 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.907 -4.197 -3.215 1.00 0.00 H new ATOM 0 HH TYR A 13 2.009 -5.144 -2.124 1.00 0.00 H new ATOM 171 N SER A 14 3.770 -2.232 -8.585 1.00 0.00 N ATOM 172 CA SER A 14 3.046 -3.073 -9.508 1.00 0.00 C ATOM 173 C SER A 14 2.833 -4.474 -8.910 1.00 0.00 C ATOM 174 O SER A 14 2.716 -5.475 -9.634 1.00 0.00 O ATOM 175 CB SER A 14 3.840 -3.147 -10.809 1.00 0.00 C ATOM 176 OG SER A 14 5.193 -3.502 -10.549 1.00 0.00 O ATOM 0 H SER A 14 4.767 -2.442 -8.536 1.00 0.00 H new ATOM 0 HA SER A 14 2.060 -2.652 -9.704 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.388 -3.880 -11.477 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.802 -2.185 -11.320 1.00 0.00 H new ATOM 0 HG SER A 14 5.688 -3.547 -11.394 1.00 0.00 H new ATOM 182 N GLY A 15 2.773 -4.535 -7.590 1.00 0.00 N ATOM 183 CA GLY A 15 2.526 -5.788 -6.912 1.00 0.00 C ATOM 184 C GLY A 15 1.046 -6.033 -6.770 1.00 0.00 C ATOM 185 O GLY A 15 0.248 -5.399 -7.470 1.00 0.00 O ATOM 0 H GLY A 15 2.892 -3.732 -6.972 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.983 -6.605 -7.470 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.993 -5.773 -5.927 1.00 0.00 H new ATOM 189 N PRO A 16 0.649 -6.953 -5.895 1.00 0.00 N ATOM 190 CA PRO A 16 -0.763 -7.228 -5.595 1.00 0.00 C ATOM 191 C PRO A 16 -1.478 -5.979 -5.065 1.00 0.00 C ATOM 192 O PRO A 16 -1.174 -5.503 -3.974 1.00 0.00 O ATOM 193 CB PRO A 16 -0.669 -8.288 -4.482 1.00 0.00 C ATOM 194 CG PRO A 16 0.708 -8.117 -3.942 1.00 0.00 C ATOM 195 CD PRO A 16 1.539 -7.840 -5.127 1.00 0.00 C ATOM 0 HA PRO A 16 -1.327 -7.546 -6.472 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.423 -8.127 -3.712 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.823 -9.294 -4.874 1.00 0.00 H new ATOM 0 HG2 PRO A 16 0.754 -7.297 -3.225 1.00 0.00 H new ATOM 0 HG3 PRO A 16 1.045 -9.014 -3.422 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.480 -7.355 -4.866 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.790 -8.748 -5.676 1.00 0.00 H new ATOM 203 N THR A 17 -2.390 -5.450 -5.844 1.00 0.00 N ATOM 204 CA THR A 17 -3.106 -4.251 -5.463 1.00 0.00 C ATOM 205 C THR A 17 -4.488 -4.572 -4.894 1.00 0.00 C ATOM 206 O THR A 17 -5.162 -3.706 -4.321 1.00 0.00 O ATOM 207 CB THR A 17 -3.221 -3.252 -6.650 1.00 0.00 C ATOM 208 OG1 THR A 17 -3.773 -3.905 -7.817 1.00 0.00 O ATOM 209 CG2 THR A 17 -1.861 -2.667 -7.013 1.00 0.00 C ATOM 0 H THR A 17 -2.657 -5.832 -6.751 1.00 0.00 H new ATOM 0 HA THR A 17 -2.524 -3.774 -4.675 1.00 0.00 H new ATOM 0 HB THR A 17 -3.884 -2.448 -6.331 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.839 -3.260 -8.552 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.974 -1.973 -7.846 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.451 -2.138 -6.153 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.184 -3.471 -7.301 1.00 0.00 H new ATOM 217 N VAL A 18 -4.897 -5.817 -5.045 1.00 0.00 N ATOM 218 CA VAL A 18 -6.188 -6.276 -4.568 1.00 0.00 C ATOM 219 C VAL A 18 -6.071 -6.669 -3.111 1.00 0.00 C ATOM 220 O VAL A 18 -5.266 -7.532 -2.776 1.00 0.00 O ATOM 221 CB VAL A 18 -6.674 -7.504 -5.388 1.00 0.00 C ATOM 222 CG1 VAL A 18 -8.021 -8.017 -4.892 1.00 0.00 C ATOM 223 CG2 VAL A 18 -6.746 -7.165 -6.865 1.00 0.00 C ATOM 0 H VAL A 18 -4.342 -6.540 -5.503 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.910 -5.468 -4.685 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.945 -8.302 -5.246 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.326 -8.875 -5.490 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.934 -8.315 -3.847 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -8.767 -7.227 -4.983 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.088 -8.037 -7.422 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.444 -6.341 -7.016 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.758 -6.873 -7.220 1.00 0.00 H new ATOM 233 N CYS A 19 -6.832 -6.030 -2.260 1.00 0.00 N ATOM 234 CA CYS A 19 -6.822 -6.333 -0.839 1.00 0.00 C ATOM 235 C CYS A 19 -7.736 -7.493 -0.489 1.00 0.00 C ATOM 236 O CYS A 19 -8.678 -7.814 -1.223 1.00 0.00 O ATOM 237 CB CYS A 19 -7.204 -5.119 -0.014 1.00 0.00 C ATOM 238 SG CYS A 19 -5.927 -3.854 0.128 1.00 0.00 S ATOM 0 H CYS A 19 -7.477 -5.286 -2.525 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.800 -6.624 -0.597 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.093 -4.667 -0.453 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.476 -5.451 0.988 1.00 0.00 H new ATOM 243 N ALA A 20 -7.463 -8.101 0.648 1.00 0.00 N ATOM 244 CA ALA A 20 -8.227 -9.219 1.146 1.00 0.00 C ATOM 245 C ALA A 20 -9.586 -8.754 1.692 1.00 0.00 C ATOM 246 O ALA A 20 -9.854 -7.537 1.797 1.00 0.00 O ATOM 247 CB ALA A 20 -7.432 -9.939 2.223 1.00 0.00 C ATOM 0 H ALA A 20 -6.693 -7.826 1.258 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.419 -9.909 0.325 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.010 -10.783 2.599 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.493 -10.300 1.802 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -7.222 -9.251 3.041 1.00 0.00 H new ATOM 253 N SER A 21 -10.425 -9.703 2.033 1.00 0.00 N ATOM 254 CA SER A 21 -11.754 -9.442 2.523 1.00 0.00 C ATOM 255 C SER A 21 -11.708 -8.711 3.868 1.00 0.00 C ATOM 256 O SER A 21 -11.268 -9.265 4.875 1.00 0.00 O ATOM 257 CB SER A 21 -12.468 -10.776 2.663 1.00 0.00 C ATOM 258 OG SER A 21 -12.326 -11.523 1.459 1.00 0.00 O ATOM 0 H SER A 21 -10.197 -10.696 1.976 1.00 0.00 H new ATOM 0 HA SER A 21 -12.289 -8.798 1.825 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.053 -11.336 3.501 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.524 -10.614 2.880 1.00 0.00 H new ATOM 0 HG SER A 21 -12.786 -12.384 1.552 1.00 0.00 H new ATOM 264 N GLY A 22 -12.145 -7.475 3.872 1.00 0.00 N ATOM 265 CA GLY A 22 -12.162 -6.695 5.085 1.00 0.00 C ATOM 266 C GLY A 22 -11.083 -5.647 5.109 1.00 0.00 C ATOM 267 O GLY A 22 -11.018 -4.835 6.030 1.00 0.00 O ATOM 0 H GLY A 22 -12.494 -6.987 3.047 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.134 -6.214 5.191 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.040 -7.358 5.942 1.00 0.00 H new ATOM 271 N THR A 23 -10.250 -5.641 4.101 1.00 0.00 N ATOM 272 CA THR A 23 -9.174 -4.687 4.036 1.00 0.00 C ATOM 273 C THR A 23 -9.321 -3.776 2.817 1.00 0.00 C ATOM 274 O THR A 23 -9.857 -4.201 1.783 1.00 0.00 O ATOM 275 CB THR A 23 -7.797 -5.397 4.054 1.00 0.00 C ATOM 276 OG1 THR A 23 -7.731 -6.401 3.036 1.00 0.00 O ATOM 277 CG2 THR A 23 -7.552 -6.052 5.388 1.00 0.00 C ATOM 0 H THR A 23 -10.296 -6.287 3.313 1.00 0.00 H new ATOM 0 HA THR A 23 -9.228 -4.057 4.924 1.00 0.00 H new ATOM 0 HB THR A 23 -7.036 -4.638 3.872 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.620 -6.529 2.644 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.580 -6.545 5.378 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.568 -5.296 6.173 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.331 -6.790 5.579 1.00 0.00 H new ATOM 285 N THR A 24 -8.887 -2.535 2.947 1.00 0.00 N ATOM 286 CA THR A 24 -8.979 -1.566 1.866 1.00 0.00 C ATOM 287 C THR A 24 -7.645 -0.888 1.637 1.00 0.00 C ATOM 288 O THR A 24 -6.926 -0.585 2.593 1.00 0.00 O ATOM 289 CB THR A 24 -10.073 -0.496 2.130 1.00 0.00 C ATOM 290 OG1 THR A 24 -9.975 0.041 3.469 1.00 0.00 O ATOM 291 CG2 THR A 24 -11.463 -1.058 1.900 1.00 0.00 C ATOM 0 H THR A 24 -8.463 -2.170 3.800 1.00 0.00 H new ATOM 0 HA THR A 24 -9.261 -2.119 0.970 1.00 0.00 H new ATOM 0 HB THR A 24 -9.904 0.313 1.419 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.126 -0.237 3.871 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.205 -0.284 2.093 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.552 -1.397 0.868 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.632 -1.898 2.573 1.00 0.00 H new ATOM 299 N CYS A 25 -7.305 -0.661 0.394 1.00 0.00 N ATOM 300 CA CYS A 25 -6.052 -0.043 0.059 1.00 0.00 C ATOM 301 C CYS A 25 -6.102 1.444 0.354 1.00 0.00 C ATOM 302 O CYS A 25 -6.715 2.224 -0.391 1.00 0.00 O ATOM 303 CB CYS A 25 -5.702 -0.279 -1.405 1.00 0.00 C ATOM 304 SG CYS A 25 -4.077 0.383 -1.871 1.00 0.00 S ATOM 0 H CYS A 25 -7.887 -0.899 -0.409 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.275 -0.498 0.673 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.722 -1.350 -1.608 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.467 0.179 -2.033 1.00 0.00 H new ATOM 309 N GLN A 26 -5.495 1.841 1.442 1.00 0.00 N ATOM 310 CA GLN A 26 -5.505 3.210 1.830 1.00 0.00 C ATOM 311 C GLN A 26 -4.221 3.912 1.486 1.00 0.00 C ATOM 312 O GLN A 26 -3.120 3.489 1.866 1.00 0.00 O ATOM 313 CB GLN A 26 -5.907 3.395 3.292 1.00 0.00 C ATOM 314 CG GLN A 26 -7.400 3.198 3.518 1.00 0.00 C ATOM 315 CD GLN A 26 -7.836 3.515 4.927 1.00 0.00 C ATOM 316 OE1 GLN A 26 -7.971 2.518 5.753 1.00 0.00 O flip ATOM 317 NE2 GLN A 26 -8.146 4.660 5.239 1.00 0.00 N flip ATOM 0 H GLN A 26 -4.986 1.223 2.074 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.281 3.695 1.239 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.353 2.688 3.910 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.622 4.395 3.620 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.952 3.830 2.823 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.662 2.166 3.287 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.028 5.421 4.570 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.521 4.852 6.168 1.00 0.00 H new ATOM 326 N VAL A 27 -4.374 4.968 0.746 1.00 0.00 N ATOM 327 CA VAL A 27 -3.286 5.778 0.287 1.00 0.00 C ATOM 328 C VAL A 27 -2.827 6.665 1.426 1.00 0.00 C ATOM 329 O VAL A 27 -3.577 7.520 1.901 1.00 0.00 O ATOM 330 CB VAL A 27 -3.735 6.647 -0.925 1.00 0.00 C ATOM 331 CG1 VAL A 27 -2.613 7.548 -1.419 1.00 0.00 C ATOM 332 CG2 VAL A 27 -4.228 5.757 -2.056 1.00 0.00 C ATOM 0 H VAL A 27 -5.287 5.300 0.435 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.464 5.140 -0.038 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.550 7.287 -0.588 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.966 8.138 -2.265 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.302 8.216 -0.615 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.766 6.937 -1.731 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.539 6.376 -2.897 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.424 5.092 -2.372 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -5.074 5.164 -1.710 1.00 0.00 H new ATOM 342 N LEU A 28 -1.635 6.425 1.902 1.00 0.00 N ATOM 343 CA LEU A 28 -1.085 7.216 2.977 1.00 0.00 C ATOM 344 C LEU A 28 -0.257 8.321 2.379 1.00 0.00 C ATOM 345 O LEU A 28 -0.285 9.469 2.823 1.00 0.00 O ATOM 346 CB LEU A 28 -0.220 6.343 3.887 1.00 0.00 C ATOM 347 CG LEU A 28 -0.923 5.154 4.547 1.00 0.00 C ATOM 348 CD1 LEU A 28 0.054 4.365 5.372 1.00 0.00 C ATOM 349 CD2 LEU A 28 -2.066 5.614 5.417 1.00 0.00 C ATOM 0 H LEU A 28 -1.021 5.685 1.562 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.891 7.638 3.577 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.619 5.964 3.303 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.197 6.974 4.672 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.323 4.520 3.756 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.459 3.522 5.836 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.855 3.995 4.732 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.475 5.005 6.147 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.547 4.749 5.873 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.686 6.272 6.199 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.792 6.154 4.809 1.00 0.00 H new ATOM 361 N ASN A 29 0.445 7.963 1.349 1.00 0.00 N ATOM 362 CA ASN A 29 1.308 8.835 0.609 1.00 0.00 C ATOM 363 C ASN A 29 1.116 8.431 -0.837 1.00 0.00 C ATOM 364 O ASN A 29 0.510 7.395 -1.067 1.00 0.00 O ATOM 365 CB ASN A 29 2.773 8.619 1.033 1.00 0.00 C ATOM 366 CG ASN A 29 3.061 8.941 2.480 1.00 0.00 C ATOM 367 OD1 ASN A 29 3.373 10.085 2.822 1.00 0.00 O ATOM 368 ND2 ASN A 29 3.007 7.949 3.325 1.00 0.00 N ATOM 0 H ASN A 29 0.432 7.011 0.983 1.00 0.00 H new ATOM 0 HA ASN A 29 1.078 9.887 0.778 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.043 7.580 0.845 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.415 9.234 0.402 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.227 8.104 4.309 1.00 0.00 H new ATOM 0 HD22 ASN A 29 2.745 7.018 3.002 1.00 0.00 H new ATOM 375 N PRO A 30 1.608 9.179 -1.842 1.00 0.00 N ATOM 376 CA PRO A 30 1.364 8.805 -3.224 1.00 0.00 C ATOM 377 C PRO A 30 2.017 7.475 -3.612 1.00 0.00 C ATOM 378 O PRO A 30 1.441 6.679 -4.371 1.00 0.00 O ATOM 379 CB PRO A 30 1.936 9.940 -4.067 1.00 0.00 C ATOM 380 CG PRO A 30 2.517 10.948 -3.126 1.00 0.00 C ATOM 381 CD PRO A 30 2.408 10.417 -1.724 1.00 0.00 C ATOM 0 HA PRO A 30 0.296 8.658 -3.384 1.00 0.00 H new ATOM 0 HB2 PRO A 30 2.700 9.565 -4.747 1.00 0.00 H new ATOM 0 HB3 PRO A 30 1.157 10.392 -4.681 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.560 11.142 -3.377 1.00 0.00 H new ATOM 0 HG3 PRO A 30 1.987 11.896 -3.213 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.392 10.212 -1.303 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.923 11.138 -1.066 1.00 0.00 H new ATOM 389 N TYR A 31 3.190 7.208 -3.082 1.00 0.00 N ATOM 390 CA TYR A 31 3.894 6.013 -3.468 1.00 0.00 C ATOM 391 C TYR A 31 3.682 4.922 -2.426 1.00 0.00 C ATOM 392 O TYR A 31 3.752 3.737 -2.741 1.00 0.00 O ATOM 393 CB TYR A 31 5.394 6.312 -3.664 1.00 0.00 C ATOM 394 CG TYR A 31 5.654 7.522 -4.546 1.00 0.00 C ATOM 395 CD1 TYR A 31 5.713 8.797 -3.996 1.00 0.00 C ATOM 396 CD2 TYR A 31 5.812 7.400 -5.916 1.00 0.00 C ATOM 397 CE1 TYR A 31 5.914 9.904 -4.778 1.00 0.00 C ATOM 398 CE2 TYR A 31 6.024 8.512 -6.710 1.00 0.00 C ATOM 399 CZ TYR A 31 6.070 9.763 -6.130 1.00 0.00 C ATOM 400 OH TYR A 31 6.259 10.884 -6.912 1.00 0.00 O ATOM 0 H TYR A 31 3.667 7.792 -2.395 1.00 0.00 H new ATOM 0 HA TYR A 31 3.497 5.658 -4.419 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.856 6.475 -2.690 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.877 5.440 -4.104 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.598 8.918 -2.929 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.769 6.422 -6.371 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.949 10.885 -4.328 1.00 0.00 H new ATOM 0 HE2 TYR A 31 6.153 8.402 -7.777 1.00 0.00 H new ATOM 0 HH TYR A 31 6.354 10.616 -7.850 1.00 0.00 H new ATOM 410 N TYR A 32 3.404 5.309 -1.198 1.00 0.00 N ATOM 411 CA TYR A 32 3.112 4.338 -0.170 1.00 0.00 C ATOM 412 C TYR A 32 1.617 4.275 0.137 1.00 0.00 C ATOM 413 O TYR A 32 1.040 5.213 0.701 1.00 0.00 O ATOM 414 CB TYR A 32 3.908 4.620 1.107 1.00 0.00 C ATOM 415 CG TYR A 32 3.771 3.532 2.157 1.00 0.00 C ATOM 416 CD1 TYR A 32 3.015 3.724 3.312 1.00 0.00 C ATOM 417 CD2 TYR A 32 4.404 2.307 1.986 1.00 0.00 C ATOM 418 CE1 TYR A 32 2.907 2.724 4.259 1.00 0.00 C ATOM 419 CE2 TYR A 32 4.293 1.310 2.928 1.00 0.00 C ATOM 420 CZ TYR A 32 3.545 1.525 4.061 1.00 0.00 C ATOM 421 OH TYR A 32 3.444 0.534 5.010 1.00 0.00 O ATOM 0 H TYR A 32 3.375 6.281 -0.891 1.00 0.00 H new ATOM 0 HA TYR A 32 3.418 3.365 -0.555 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.961 4.737 0.851 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.576 5.568 1.531 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.508 4.665 3.468 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.994 2.134 1.098 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.322 2.885 5.153 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.791 0.364 2.778 1.00 0.00 H new ATOM 0 HH TYR A 32 3.952 -0.251 4.718 1.00 0.00 H new ATOM 431 N SER A 33 1.024 3.167 -0.165 1.00 0.00 N ATOM 432 CA SER A 33 -0.353 2.929 0.157 1.00 0.00 C ATOM 433 C SER A 33 -0.391 1.631 0.922 1.00 0.00 C ATOM 434 O SER A 33 0.233 0.658 0.496 1.00 0.00 O ATOM 435 CB SER A 33 -1.202 2.852 -1.122 1.00 0.00 C ATOM 436 OG SER A 33 -1.000 4.009 -1.919 1.00 0.00 O ATOM 0 H SER A 33 1.481 2.392 -0.646 1.00 0.00 H new ATOM 0 HA SER A 33 -0.769 3.740 0.754 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.936 1.960 -1.690 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.257 2.761 -0.861 1.00 0.00 H new ATOM 0 HG SER A 33 -1.147 3.787 -2.862 1.00 0.00 H new ATOM 442 N GLN A 34 -1.081 1.606 2.024 1.00 0.00 N ATOM 443 CA GLN A 34 -1.081 0.459 2.896 1.00 0.00 C ATOM 444 C GLN A 34 -2.497 -0.068 3.022 1.00 0.00 C ATOM 445 O GLN A 34 -3.449 0.713 3.090 1.00 0.00 O ATOM 446 CB GLN A 34 -0.521 0.868 4.260 1.00 0.00 C ATOM 447 CG GLN A 34 -0.270 -0.273 5.224 1.00 0.00 C ATOM 448 CD GLN A 34 0.352 0.197 6.525 1.00 0.00 C ATOM 449 OE1 GLN A 34 0.105 1.306 6.986 1.00 0.00 O ATOM 450 NE2 GLN A 34 1.193 -0.617 7.099 1.00 0.00 N ATOM 0 H GLN A 34 -1.662 2.379 2.348 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.453 -0.333 2.488 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.416 1.403 4.104 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.215 1.568 4.724 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.211 -0.780 5.436 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.387 -1.005 4.754 1.00 0.00 H new ATOM 0 HE21 GLN A 34 1.376 -1.533 6.690 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.668 -0.338 7.958 1.00 0.00 H new ATOM 459 N CYS A 35 -2.652 -1.363 3.015 1.00 0.00 N ATOM 460 CA CYS A 35 -3.968 -1.923 3.090 1.00 0.00 C ATOM 461 C CYS A 35 -4.445 -1.986 4.524 1.00 0.00 C ATOM 462 O CYS A 35 -3.860 -2.690 5.372 1.00 0.00 O ATOM 463 CB CYS A 35 -4.054 -3.290 2.442 1.00 0.00 C ATOM 464 SG CYS A 35 -5.743 -3.790 2.141 1.00 0.00 S ATOM 0 H CYS A 35 -1.892 -2.041 2.959 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.625 -1.259 2.528 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.507 -3.278 1.499 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.568 -4.025 3.083 1.00 0.00 H new ATOM 469 N LEU A 36 -5.472 -1.246 4.787 1.00 0.00 N ATOM 470 CA LEU A 36 -6.077 -1.146 6.065 1.00 0.00 C ATOM 471 C LEU A 36 -7.568 -1.279 5.842 1.00 0.00 C ATOM 472 O LEU A 36 -8.086 -2.392 5.885 1.00 0.00 O ATOM 473 CB LEU A 36 -5.756 0.224 6.689 1.00 0.00 C ATOM 474 CG LEU A 36 -4.271 0.566 6.881 1.00 0.00 C ATOM 475 CD1 LEU A 36 -4.117 2.001 7.348 1.00 0.00 C ATOM 476 CD2 LEU A 36 -3.624 -0.383 7.877 1.00 0.00 C ATOM 477 OXT LEU A 36 -8.217 -0.275 5.536 1.00 0.00 O ATOM 0 H LEU A 36 -5.930 -0.670 4.080 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.709 -1.916 6.743 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.204 0.996 6.063 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.246 0.278 7.661 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.767 0.452 5.921 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.059 2.229 7.480 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -4.543 2.674 6.604 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.638 2.133 8.297 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.573 -0.122 7.998 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.131 -0.302 8.839 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.704 -1.406 7.510 1.00 0.00 H new