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 180:sc= -0.231 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.994 X(o=-1.2,f=-1.6!) USER MOD Set 2.1: A 24 THR OG1 : rot 4:sc= 1.5 USER MOD Set 2.2: A 26 GLN : amide:sc= -0.871 K(o=0.63,f=-0.34) USER MOD Single : A 3 SER OG : rot 180:sc= 0.0653 USER MOD Single : A 4 HIS : no HD1:sc= -1.48 K(o=-1.5,f=-2.8!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.398 K(o=0.4,f=-1.3) USER MOD Single : A 13 TYR OH : rot -171:sc= 0.41 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0372 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 -30:sc= -0.321 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 149:sc= 0.382 USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 -3.655 -8.247 -1.784 1.00 0.00 N ATOM 18 CA ALA A 2 -2.786 -7.356 -1.043 1.00 0.00 C ATOM 19 C ALA A 2 -2.951 -7.591 0.440 1.00 0.00 C ATOM 20 O ALA A 2 -4.073 -7.800 0.933 1.00 0.00 O ATOM 21 CB ALA A 2 -3.033 -5.896 -1.406 1.00 0.00 C ATOM 0 HA ALA A 2 -1.755 -7.577 -1.318 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.362 -5.259 -0.829 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.847 -5.749 -2.470 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -4.066 -5.634 -1.179 1.00 0.00 H new ATOM 27 N SER A 3 -1.857 -7.553 1.119 1.00 0.00 N ATOM 28 CA SER A 3 -1.767 -7.874 2.518 1.00 0.00 C ATOM 29 C SER A 3 -2.122 -6.698 3.426 1.00 0.00 C ATOM 30 O SER A 3 -1.978 -5.518 3.058 1.00 0.00 O ATOM 31 CB SER A 3 -0.358 -8.368 2.778 1.00 0.00 C ATOM 32 OG SER A 3 0.587 -7.477 2.138 1.00 0.00 O ATOM 0 H SER A 3 -0.962 -7.289 0.708 1.00 0.00 H new ATOM 0 HA SER A 3 -2.500 -8.644 2.757 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.167 -8.410 3.850 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.239 -9.381 2.393 1.00 0.00 H new ATOM 0 HG SER A 3 1.499 -7.793 2.306 1.00 0.00 H new ATOM 37 N HIS A 4 -2.581 -7.023 4.616 1.00 0.00 N ATOM 38 CA HIS A 4 -2.968 -6.037 5.593 1.00 0.00 C ATOM 39 C HIS A 4 -1.702 -5.409 6.149 1.00 0.00 C ATOM 40 O HIS A 4 -0.778 -6.121 6.535 1.00 0.00 O ATOM 41 CB HIS A 4 -3.786 -6.696 6.712 1.00 0.00 C ATOM 42 CG HIS A 4 -4.524 -5.729 7.594 1.00 0.00 C ATOM 43 ND1 HIS A 4 -4.917 -6.015 8.875 1.00 0.00 N ATOM 44 CD2 HIS A 4 -5.042 -4.524 7.316 1.00 0.00 C ATOM 45 CE1 HIS A 4 -5.657 -5.025 9.332 1.00 0.00 C ATOM 46 NE2 HIS A 4 -5.743 -4.108 8.399 1.00 0.00 N ATOM 0 H HIS A 4 -2.695 -7.986 4.931 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.592 -5.269 5.136 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -4.505 -7.382 6.264 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.117 -7.295 7.330 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.922 -3.980 6.391 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.115 -4.977 10.309 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.253 -3.228 8.475 1.00 0.00 H new ATOM 55 N TYR A 5 -1.653 -4.081 6.116 1.00 0.00 N ATOM 56 CA TYR A 5 -0.491 -3.285 6.539 1.00 0.00 C ATOM 57 C TYR A 5 0.614 -3.317 5.497 1.00 0.00 C ATOM 58 O TYR A 5 1.674 -2.701 5.663 1.00 0.00 O ATOM 59 CB TYR A 5 0.030 -3.626 7.950 1.00 0.00 C ATOM 60 CG TYR A 5 -0.878 -3.167 9.063 1.00 0.00 C ATOM 61 CD1 TYR A 5 -1.858 -3.996 9.584 1.00 0.00 C ATOM 62 CD2 TYR A 5 -0.753 -1.891 9.591 1.00 0.00 C ATOM 63 CE1 TYR A 5 -2.685 -3.564 10.601 1.00 0.00 C ATOM 64 CE2 TYR A 5 -1.573 -1.455 10.606 1.00 0.00 C ATOM 65 CZ TYR A 5 -2.537 -2.294 11.107 1.00 0.00 C ATOM 66 OH TYR A 5 -3.366 -1.859 12.116 1.00 0.00 O ATOM 0 H TYR A 5 -2.433 -3.510 5.789 1.00 0.00 H new ATOM 0 HA TYR A 5 -0.851 -2.259 6.616 1.00 0.00 H new ATOM 0 HB2 TYR A 5 0.165 -4.705 8.026 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.012 -3.171 8.084 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.977 -4.994 9.189 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.002 -1.227 9.198 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.445 -4.221 10.998 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.459 -0.458 11.006 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.129 -0.940 12.361 1.00 0.00 H new ATOM 76 N GLY A 6 0.331 -3.978 4.406 1.00 0.00 N ATOM 77 CA GLY A 6 1.239 -4.033 3.322 1.00 0.00 C ATOM 78 C GLY A 6 0.909 -2.951 2.342 1.00 0.00 C ATOM 79 O GLY A 6 -0.149 -2.289 2.467 1.00 0.00 O ATOM 0 H GLY A 6 -0.539 -4.489 4.256 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.261 -3.913 3.683 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.185 -5.007 2.837 1.00 0.00 H new ATOM 83 N GLN A 7 1.778 -2.741 1.397 1.00 0.00 N ATOM 84 CA GLN A 7 1.562 -1.757 0.383 1.00 0.00 C ATOM 85 C GLN A 7 0.570 -2.341 -0.617 1.00 0.00 C ATOM 86 O GLN A 7 0.749 -3.449 -1.079 1.00 0.00 O ATOM 87 CB GLN A 7 2.894 -1.395 -0.274 1.00 0.00 C ATOM 88 CG GLN A 7 2.836 -0.251 -1.269 1.00 0.00 C ATOM 89 CD GLN A 7 4.190 0.023 -1.886 1.00 0.00 C ATOM 90 OE1 GLN A 7 5.005 -0.872 -2.041 1.00 0.00 O ATOM 91 NE2 GLN A 7 4.446 1.244 -2.239 1.00 0.00 N ATOM 0 H GLN A 7 2.658 -3.250 1.310 1.00 0.00 H new ATOM 0 HA GLN A 7 1.152 -0.836 0.798 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.608 -1.139 0.508 1.00 0.00 H new ATOM 0 HB3 GLN A 7 3.281 -2.278 -0.783 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.119 -0.488 -2.055 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.475 0.648 -0.769 1.00 0.00 H new ATOM 0 HE21 GLN A 7 3.747 1.973 -2.098 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.347 1.476 -2.658 1.00 0.00 H new ATOM 100 N CYS A 8 -0.484 -1.620 -0.893 1.00 0.00 N ATOM 101 CA CYS A 8 -1.557 -2.133 -1.743 1.00 0.00 C ATOM 102 C CYS A 8 -1.724 -1.356 -3.036 1.00 0.00 C ATOM 103 O CYS A 8 -2.648 -1.613 -3.801 1.00 0.00 O ATOM 104 CB CYS A 8 -2.846 -2.076 -0.967 1.00 0.00 C ATOM 105 SG CYS A 8 -3.196 -0.404 -0.309 1.00 0.00 S ATOM 0 H CYS A 8 -0.635 -0.672 -0.547 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.294 -3.154 -2.021 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.668 -2.389 -1.611 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.801 -2.786 -0.141 1.00 0.00 H new ATOM 110 N GLY A 9 -0.867 -0.404 -3.291 1.00 0.00 N ATOM 111 CA GLY A 9 -1.029 0.345 -4.509 1.00 0.00 C ATOM 112 C GLY A 9 -0.410 1.689 -4.460 1.00 0.00 C ATOM 113 O GLY A 9 -1.102 2.700 -4.543 1.00 0.00 O ATOM 0 H GLY A 9 -0.080 -0.135 -2.700 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.592 -0.218 -5.334 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.093 0.451 -4.723 1.00 0.00 H new ATOM 117 N GLY A 10 0.872 1.718 -4.305 1.00 0.00 N ATOM 118 CA GLY A 10 1.569 2.961 -4.296 1.00 0.00 C ATOM 119 C GLY A 10 2.295 3.123 -5.588 1.00 0.00 C ATOM 120 O GLY A 10 2.497 2.128 -6.289 1.00 0.00 O ATOM 0 H GLY A 10 1.459 0.893 -4.183 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.869 3.784 -4.153 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.272 2.992 -3.463 1.00 0.00 H new ATOM 124 N ILE A 11 2.678 4.335 -5.927 1.00 0.00 N ATOM 125 CA ILE A 11 3.428 4.569 -7.150 1.00 0.00 C ATOM 126 C ILE A 11 4.745 3.789 -7.092 1.00 0.00 C ATOM 127 O ILE A 11 5.539 3.950 -6.156 1.00 0.00 O ATOM 128 CB ILE A 11 3.706 6.083 -7.390 1.00 0.00 C ATOM 129 CG1 ILE A 11 2.380 6.862 -7.469 1.00 0.00 C ATOM 130 CG2 ILE A 11 4.515 6.281 -8.677 1.00 0.00 C ATOM 131 CD1 ILE A 11 2.549 8.359 -7.653 1.00 0.00 C ATOM 0 H ILE A 11 2.485 5.173 -5.378 1.00 0.00 H new ATOM 0 HA ILE A 11 2.824 4.220 -7.988 1.00 0.00 H new ATOM 0 HB ILE A 11 4.288 6.466 -6.552 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.790 6.470 -8.297 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.810 6.681 -6.558 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.701 7.344 -8.830 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.466 5.755 -8.594 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.954 5.885 -9.524 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.568 8.833 -7.699 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.111 8.768 -6.813 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.090 8.553 -8.579 1.00 0.00 H new ATOM 143 N GLY A 12 4.924 2.896 -8.035 1.00 0.00 N ATOM 144 CA GLY A 12 6.113 2.083 -8.083 1.00 0.00 C ATOM 145 C GLY A 12 5.816 0.640 -7.728 1.00 0.00 C ATOM 146 O GLY A 12 6.543 -0.273 -8.127 1.00 0.00 O ATOM 0 H GLY A 12 4.256 2.714 -8.784 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.547 2.131 -9.082 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.856 2.483 -7.393 1.00 0.00 H new ATOM 150 N TYR A 13 4.728 0.432 -7.025 1.00 0.00 N ATOM 151 CA TYR A 13 4.334 -0.892 -6.576 1.00 0.00 C ATOM 152 C TYR A 13 3.638 -1.644 -7.699 1.00 0.00 C ATOM 153 O TYR A 13 2.588 -1.228 -8.185 1.00 0.00 O ATOM 154 CB TYR A 13 3.440 -0.776 -5.334 1.00 0.00 C ATOM 155 CG TYR A 13 2.921 -2.084 -4.769 1.00 0.00 C ATOM 156 CD1 TYR A 13 3.773 -3.000 -4.157 1.00 0.00 C ATOM 157 CD2 TYR A 13 1.573 -2.377 -4.811 1.00 0.00 C ATOM 158 CE1 TYR A 13 3.285 -4.175 -3.615 1.00 0.00 C ATOM 159 CE2 TYR A 13 1.081 -3.543 -4.281 1.00 0.00 C ATOM 160 CZ TYR A 13 1.935 -4.441 -3.682 1.00 0.00 C ATOM 161 OH TYR A 13 1.426 -5.602 -3.135 1.00 0.00 O ATOM 0 H TYR A 13 4.087 1.174 -6.745 1.00 0.00 H new ATOM 0 HA TYR A 13 5.222 -1.461 -6.301 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.000 -0.262 -4.553 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.586 -0.145 -5.582 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.831 -2.790 -4.105 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.892 -1.675 -5.270 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.956 -4.878 -3.144 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.024 -3.756 -4.334 1.00 0.00 H new ATOM 0 HH TYR A 13 0.485 -5.699 -3.390 1.00 0.00 H new ATOM 171 N SER A 14 4.238 -2.727 -8.107 1.00 0.00 N ATOM 172 CA SER A 14 3.744 -3.553 -9.185 1.00 0.00 C ATOM 173 C SER A 14 3.040 -4.803 -8.663 1.00 0.00 C ATOM 174 O SER A 14 2.553 -5.624 -9.442 1.00 0.00 O ATOM 175 CB SER A 14 4.923 -3.938 -10.067 1.00 0.00 C ATOM 176 OG SER A 14 6.032 -4.375 -9.267 1.00 0.00 O ATOM 0 H SER A 14 5.104 -3.072 -7.693 1.00 0.00 H new ATOM 0 HA SER A 14 3.006 -2.990 -9.757 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.627 -4.732 -10.752 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.221 -3.085 -10.677 1.00 0.00 H new ATOM 0 HG SER A 14 6.780 -4.620 -9.851 1.00 0.00 H new ATOM 182 N GLY A 15 2.990 -4.946 -7.358 1.00 0.00 N ATOM 183 CA GLY A 15 2.393 -6.117 -6.771 1.00 0.00 C ATOM 184 C GLY A 15 0.881 -6.073 -6.736 1.00 0.00 C ATOM 185 O GLY A 15 0.267 -5.150 -7.291 1.00 0.00 O ATOM 0 H GLY A 15 3.354 -4.268 -6.688 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.710 -6.996 -7.332 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.768 -6.235 -5.755 1.00 0.00 H new ATOM 189 N PRO A 16 0.267 -7.070 -6.084 1.00 0.00 N ATOM 190 CA PRO A 16 -1.195 -7.175 -5.905 1.00 0.00 C ATOM 191 C PRO A 16 -1.800 -5.907 -5.293 1.00 0.00 C ATOM 192 O PRO A 16 -1.370 -5.463 -4.224 1.00 0.00 O ATOM 193 CB PRO A 16 -1.329 -8.345 -4.904 1.00 0.00 C ATOM 194 CG PRO A 16 0.044 -8.519 -4.343 1.00 0.00 C ATOM 195 CD PRO A 16 0.949 -8.216 -5.469 1.00 0.00 C ATOM 0 HA PRO A 16 -1.715 -7.320 -6.852 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.051 -8.116 -4.121 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -1.673 -9.253 -5.399 1.00 0.00 H new ATOM 0 HG2 PRO A 16 0.217 -7.846 -3.503 1.00 0.00 H new ATOM 0 HG3 PRO A 16 0.196 -9.534 -3.975 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.955 -7.964 -5.132 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.045 -9.056 -6.157 1.00 0.00 H new ATOM 203 N THR A 17 -2.769 -5.330 -5.966 1.00 0.00 N ATOM 204 CA THR A 17 -3.398 -4.118 -5.491 1.00 0.00 C ATOM 205 C THR A 17 -4.780 -4.398 -4.890 1.00 0.00 C ATOM 206 O THR A 17 -5.327 -3.584 -4.134 1.00 0.00 O ATOM 207 CB THR A 17 -3.502 -3.079 -6.620 1.00 0.00 C ATOM 208 OG1 THR A 17 -4.139 -3.673 -7.766 1.00 0.00 O ATOM 209 CG2 THR A 17 -2.126 -2.558 -7.011 1.00 0.00 C ATOM 0 H THR A 17 -3.140 -5.682 -6.848 1.00 0.00 H new ATOM 0 HA THR A 17 -2.768 -3.711 -4.700 1.00 0.00 H new ATOM 0 HB THR A 17 -4.097 -2.239 -6.261 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.206 -3.009 -8.484 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.228 -1.825 -7.811 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.656 -2.089 -6.147 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.507 -3.387 -7.355 1.00 0.00 H new ATOM 217 N VAL A 18 -5.345 -5.544 -5.228 1.00 0.00 N ATOM 218 CA VAL A 18 -6.638 -5.945 -4.709 1.00 0.00 C ATOM 219 C VAL A 18 -6.449 -6.472 -3.304 1.00 0.00 C ATOM 220 O VAL A 18 -5.808 -7.493 -3.117 1.00 0.00 O ATOM 221 CB VAL A 18 -7.294 -7.049 -5.590 1.00 0.00 C ATOM 222 CG1 VAL A 18 -8.634 -7.492 -5.014 1.00 0.00 C ATOM 223 CG2 VAL A 18 -7.473 -6.564 -7.022 1.00 0.00 C ATOM 0 H VAL A 18 -4.922 -6.218 -5.866 1.00 0.00 H new ATOM 0 HA VAL A 18 -7.299 -5.078 -4.715 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.623 -7.908 -5.593 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.067 -8.263 -5.651 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.485 -7.892 -4.011 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -9.310 -6.638 -4.967 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.933 -7.352 -7.618 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -8.114 -5.682 -7.030 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.501 -6.310 -7.444 1.00 0.00 H new ATOM 233 N CYS A 19 -6.968 -5.765 -2.333 1.00 0.00 N ATOM 234 CA CYS A 19 -6.836 -6.145 -0.929 1.00 0.00 C ATOM 235 C CYS A 19 -7.539 -7.438 -0.572 1.00 0.00 C ATOM 236 O CYS A 19 -8.406 -7.925 -1.307 1.00 0.00 O ATOM 237 CB CYS A 19 -7.295 -5.034 -0.004 1.00 0.00 C ATOM 238 SG CYS A 19 -6.131 -3.667 0.163 1.00 0.00 S ATOM 0 H CYS A 19 -7.497 -4.906 -2.482 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.769 -6.318 -0.785 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.244 -4.643 -0.370 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.484 -5.456 0.983 1.00 0.00 H new ATOM 243 N ALA A 20 -7.154 -7.974 0.560 1.00 0.00 N ATOM 244 CA ALA A 20 -7.712 -9.183 1.099 1.00 0.00 C ATOM 245 C ALA A 20 -9.098 -8.908 1.679 1.00 0.00 C ATOM 246 O ALA A 20 -9.535 -7.736 1.773 1.00 0.00 O ATOM 247 CB ALA A 20 -6.786 -9.722 2.179 1.00 0.00 C ATOM 0 H ALA A 20 -6.424 -7.568 1.145 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.812 -9.924 0.306 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.204 -10.640 2.592 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.807 -9.931 1.748 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.682 -8.982 2.972 1.00 0.00 H new ATOM 253 N SER A 21 -9.773 -9.951 2.064 1.00 0.00 N ATOM 254 CA SER A 21 -11.083 -9.849 2.634 1.00 0.00 C ATOM 255 C SER A 21 -11.001 -9.154 3.996 1.00 0.00 C ATOM 256 O SER A 21 -10.280 -9.611 4.891 1.00 0.00 O ATOM 257 CB SER A 21 -11.657 -11.250 2.780 1.00 0.00 C ATOM 258 OG SER A 21 -11.514 -11.978 1.555 1.00 0.00 O ATOM 0 H SER A 21 -9.425 -10.907 1.990 1.00 0.00 H new ATOM 0 HA SER A 21 -11.732 -9.257 1.988 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.146 -11.777 3.586 1.00 0.00 H new ATOM 0 HB3 SER A 21 -12.710 -11.192 3.055 1.00 0.00 H new ATOM 0 HG SER A 21 -11.886 -12.878 1.664 1.00 0.00 H new ATOM 264 N GLY A 22 -11.680 -8.034 4.123 1.00 0.00 N ATOM 265 CA GLY A 22 -11.701 -7.330 5.373 1.00 0.00 C ATOM 266 C GLY A 22 -10.636 -6.276 5.468 1.00 0.00 C ATOM 267 O GLY A 22 -10.263 -5.872 6.568 1.00 0.00 O ATOM 0 H GLY A 22 -12.220 -7.598 3.376 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.678 -6.865 5.506 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.573 -8.043 6.188 1.00 0.00 H new ATOM 271 N THR A 23 -10.115 -5.847 4.336 1.00 0.00 N ATOM 272 CA THR A 23 -9.094 -4.823 4.317 1.00 0.00 C ATOM 273 C THR A 23 -9.369 -3.826 3.182 1.00 0.00 C ATOM 274 O THR A 23 -9.941 -4.209 2.145 1.00 0.00 O ATOM 275 CB THR A 23 -7.670 -5.443 4.169 1.00 0.00 C ATOM 276 OG1 THR A 23 -7.597 -6.285 3.013 1.00 0.00 O ATOM 277 CG2 THR A 23 -7.280 -6.261 5.387 1.00 0.00 C ATOM 0 H THR A 23 -10.384 -6.194 3.415 1.00 0.00 H new ATOM 0 HA THR A 23 -9.126 -4.294 5.269 1.00 0.00 H new ATOM 0 HB THR A 23 -6.977 -4.608 4.066 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.478 -6.677 2.838 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.282 -6.675 5.243 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.284 -5.623 6.271 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.994 -7.074 5.523 1.00 0.00 H new ATOM 285 N THR A 24 -8.996 -2.572 3.372 1.00 0.00 N ATOM 286 CA THR A 24 -9.207 -1.543 2.368 1.00 0.00 C ATOM 287 C THR A 24 -7.901 -0.825 2.040 1.00 0.00 C ATOM 288 O THR A 24 -7.147 -0.467 2.942 1.00 0.00 O ATOM 289 CB THR A 24 -10.287 -0.512 2.814 1.00 0.00 C ATOM 290 OG1 THR A 24 -10.039 -0.046 4.163 1.00 0.00 O ATOM 291 CG2 THR A 24 -11.684 -1.106 2.727 1.00 0.00 C ATOM 0 H THR A 24 -8.541 -2.239 4.222 1.00 0.00 H new ATOM 0 HA THR A 24 -9.570 -2.043 1.470 1.00 0.00 H new ATOM 0 HB THR A 24 -10.224 0.336 2.132 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.199 -0.428 4.492 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.416 -0.363 3.044 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.890 -1.402 1.698 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.749 -1.980 3.376 1.00 0.00 H new ATOM 299 N CYS A 25 -7.620 -0.647 0.767 1.00 0.00 N ATOM 300 CA CYS A 25 -6.403 0.020 0.353 1.00 0.00 C ATOM 301 C CYS A 25 -6.531 1.507 0.604 1.00 0.00 C ATOM 302 O CYS A 25 -7.446 2.162 0.088 1.00 0.00 O ATOM 303 CB CYS A 25 -6.097 -0.242 -1.122 1.00 0.00 C ATOM 304 SG CYS A 25 -4.479 0.408 -1.652 1.00 0.00 S ATOM 0 H CYS A 25 -8.218 -0.955 -0.000 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.575 -0.380 0.939 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.127 -1.316 -1.306 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.879 0.208 -1.733 1.00 0.00 H new ATOM 309 N GLN A 26 -5.660 2.035 1.420 1.00 0.00 N ATOM 310 CA GLN A 26 -5.699 3.410 1.763 1.00 0.00 C ATOM 311 C GLN A 26 -4.421 4.109 1.336 1.00 0.00 C ATOM 312 O GLN A 26 -3.304 3.729 1.738 1.00 0.00 O ATOM 313 CB GLN A 26 -5.952 3.547 3.260 1.00 0.00 C ATOM 314 CG GLN A 26 -7.329 3.035 3.665 1.00 0.00 C ATOM 315 CD GLN A 26 -7.599 3.078 5.149 1.00 0.00 C ATOM 316 OE1 GLN A 26 -7.085 3.938 5.881 1.00 0.00 O ATOM 317 NE2 GLN A 26 -8.411 2.159 5.610 1.00 0.00 N ATOM 0 H GLN A 26 -4.904 1.512 1.862 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.516 3.897 1.230 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.187 2.996 3.807 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.858 4.594 3.547 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.088 3.626 3.153 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.438 2.007 3.318 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.813 1.469 4.975 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.641 2.133 6.603 1.00 0.00 H new ATOM 326 N VAL A 27 -4.576 5.094 0.489 1.00 0.00 N ATOM 327 CA VAL A 27 -3.468 5.885 0.021 1.00 0.00 C ATOM 328 C VAL A 27 -3.041 6.839 1.124 1.00 0.00 C ATOM 329 O VAL A 27 -3.706 7.853 1.390 1.00 0.00 O ATOM 330 CB VAL A 27 -3.813 6.680 -1.278 1.00 0.00 C ATOM 331 CG1 VAL A 27 -2.655 7.577 -1.694 1.00 0.00 C ATOM 332 CG2 VAL A 27 -4.155 5.729 -2.412 1.00 0.00 C ATOM 0 H VAL A 27 -5.479 5.371 0.103 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.651 5.209 -0.231 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.679 7.306 -1.063 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.922 8.119 -2.601 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.441 8.288 -0.896 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.772 6.967 -1.883 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.392 6.302 -3.308 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.303 5.080 -2.612 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -5.016 5.122 -2.131 1.00 0.00 H new ATOM 342 N LEU A 28 -1.984 6.485 1.799 1.00 0.00 N ATOM 343 CA LEU A 28 -1.459 7.305 2.859 1.00 0.00 C ATOM 344 C LEU A 28 -0.658 8.424 2.242 1.00 0.00 C ATOM 345 O LEU A 28 -0.826 9.589 2.586 1.00 0.00 O ATOM 346 CB LEU A 28 -0.570 6.477 3.803 1.00 0.00 C ATOM 347 CG LEU A 28 -1.221 5.254 4.470 1.00 0.00 C ATOM 348 CD1 LEU A 28 -0.248 4.581 5.400 1.00 0.00 C ATOM 349 CD2 LEU A 28 -2.459 5.638 5.231 1.00 0.00 C ATOM 0 H LEU A 28 -1.463 5.624 1.633 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.282 7.710 3.448 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.298 6.135 3.240 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.201 7.137 4.588 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.504 4.561 3.677 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.725 3.718 5.863 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.626 4.254 4.837 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.061 5.284 6.174 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.894 4.750 5.690 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.200 6.358 6.007 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.182 6.085 4.548 1.00 0.00 H new ATOM 361 N ASN A 29 0.166 8.045 1.297 1.00 0.00 N ATOM 362 CA ASN A 29 1.046 8.932 0.572 1.00 0.00 C ATOM 363 C ASN A 29 1.029 8.464 -0.885 1.00 0.00 C ATOM 364 O ASN A 29 0.470 7.393 -1.153 1.00 0.00 O ATOM 365 CB ASN A 29 2.476 8.847 1.150 1.00 0.00 C ATOM 366 CG ASN A 29 2.634 9.429 2.544 1.00 0.00 C ATOM 367 OD1 ASN A 29 1.948 10.380 2.924 1.00 0.00 O ATOM 368 ND2 ASN A 29 3.534 8.874 3.312 1.00 0.00 N ATOM 0 H ASN A 29 0.246 7.073 0.999 1.00 0.00 H new ATOM 0 HA ASN A 29 0.721 9.969 0.653 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.783 7.801 1.171 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.157 9.366 0.475 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.686 9.227 4.257 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.085 8.088 2.966 1.00 0.00 H new ATOM 375 N PRO A 30 1.608 9.210 -1.861 1.00 0.00 N ATOM 376 CA PRO A 30 1.564 8.786 -3.253 1.00 0.00 C ATOM 377 C PRO A 30 2.286 7.466 -3.496 1.00 0.00 C ATOM 378 O PRO A 30 1.770 6.580 -4.200 1.00 0.00 O ATOM 379 CB PRO A 30 2.225 9.897 -4.049 1.00 0.00 C ATOM 380 CG PRO A 30 2.618 10.964 -3.085 1.00 0.00 C ATOM 381 CD PRO A 30 2.307 10.496 -1.691 1.00 0.00 C ATOM 0 HA PRO A 30 0.530 8.613 -3.553 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.098 9.520 -4.581 1.00 0.00 H new ATOM 0 HB3 PRO A 30 1.540 10.291 -4.799 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.681 11.186 -3.180 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.079 11.886 -3.302 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.218 10.374 -1.104 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.682 11.217 -1.164 1.00 0.00 H new ATOM 389 N TYR A 31 3.455 7.289 -2.908 1.00 0.00 N ATOM 390 CA TYR A 31 4.153 6.053 -3.137 1.00 0.00 C ATOM 391 C TYR A 31 3.748 5.030 -2.100 1.00 0.00 C ATOM 392 O TYR A 31 3.734 3.842 -2.376 1.00 0.00 O ATOM 393 CB TYR A 31 5.676 6.245 -3.085 1.00 0.00 C ATOM 394 CG TYR A 31 6.224 7.260 -4.059 1.00 0.00 C ATOM 395 CD1 TYR A 31 6.487 8.559 -3.657 1.00 0.00 C ATOM 396 CD2 TYR A 31 6.486 6.919 -5.374 1.00 0.00 C ATOM 397 CE1 TYR A 31 6.994 9.484 -4.531 1.00 0.00 C ATOM 398 CE2 TYR A 31 6.992 7.844 -6.260 1.00 0.00 C ATOM 399 CZ TYR A 31 7.243 9.126 -5.830 1.00 0.00 C ATOM 400 OH TYR A 31 7.758 10.053 -6.702 1.00 0.00 O ATOM 0 H TYR A 31 3.920 7.958 -2.295 1.00 0.00 H new ATOM 0 HA TYR A 31 3.883 5.704 -4.134 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.955 6.545 -2.075 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.155 5.285 -3.276 1.00 0.00 H new ATOM 0 HD1 TYR A 31 6.289 8.848 -2.635 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.291 5.912 -5.711 1.00 0.00 H new ATOM 0 HE1 TYR A 31 7.197 10.491 -4.198 1.00 0.00 H new ATOM 0 HE2 TYR A 31 7.190 7.565 -7.284 1.00 0.00 H new ATOM 0 HH TYR A 31 7.878 9.642 -7.583 1.00 0.00 H new ATOM 410 N TYR A 32 3.345 5.475 -0.936 1.00 0.00 N ATOM 411 CA TYR A 32 2.956 4.531 0.065 1.00 0.00 C ATOM 412 C TYR A 32 1.451 4.444 0.227 1.00 0.00 C ATOM 413 O TYR A 32 0.796 5.374 0.691 1.00 0.00 O ATOM 414 CB TYR A 32 3.642 4.795 1.395 1.00 0.00 C ATOM 415 CG TYR A 32 3.459 3.667 2.377 1.00 0.00 C ATOM 416 CD1 TYR A 32 2.741 3.838 3.545 1.00 0.00 C ATOM 417 CD2 TYR A 32 4.006 2.417 2.119 1.00 0.00 C ATOM 418 CE1 TYR A 32 2.581 2.798 4.436 1.00 0.00 C ATOM 419 CE2 TYR A 32 3.848 1.372 2.998 1.00 0.00 C ATOM 420 CZ TYR A 32 3.137 1.567 4.158 1.00 0.00 C ATOM 421 OH TYR A 32 2.980 0.531 5.050 1.00 0.00 O ATOM 0 H TYR A 32 3.281 6.457 -0.668 1.00 0.00 H new ATOM 0 HA TYR A 32 3.294 3.557 -0.289 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.707 4.954 1.225 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.247 5.715 1.827 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.299 4.799 3.763 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.567 2.263 1.209 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.022 2.947 5.348 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.279 0.406 2.779 1.00 0.00 H new ATOM 0 HH TYR A 32 3.431 -0.268 4.706 1.00 0.00 H new ATOM 431 N SER A 33 0.917 3.332 -0.109 1.00 0.00 N ATOM 432 CA SER A 33 -0.473 3.073 0.090 1.00 0.00 C ATOM 433 C SER A 33 -0.567 1.774 0.845 1.00 0.00 C ATOM 434 O SER A 33 -0.012 0.780 0.404 1.00 0.00 O ATOM 435 CB SER A 33 -1.183 3.012 -1.259 1.00 0.00 C ATOM 436 OG SER A 33 -0.925 4.207 -2.001 1.00 0.00 O ATOM 0 H SER A 33 1.431 2.561 -0.536 1.00 0.00 H new ATOM 0 HA SER A 33 -0.961 3.863 0.661 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.840 2.144 -1.821 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.256 2.891 -1.110 1.00 0.00 H new ATOM 0 HG SER A 33 -0.921 4.003 -2.959 1.00 0.00 H new ATOM 442 N GLN A 34 -1.218 1.793 1.972 1.00 0.00 N ATOM 443 CA GLN A 34 -1.265 0.650 2.856 1.00 0.00 C ATOM 444 C GLN A 34 -2.681 0.147 2.990 1.00 0.00 C ATOM 445 O GLN A 34 -3.620 0.935 3.024 1.00 0.00 O ATOM 446 CB GLN A 34 -0.673 1.026 4.222 1.00 0.00 C ATOM 447 CG GLN A 34 -0.886 -0.006 5.317 1.00 0.00 C ATOM 448 CD GLN A 34 -0.196 0.354 6.610 1.00 0.00 C ATOM 449 OE1 GLN A 34 -0.739 1.067 7.433 1.00 0.00 O ATOM 450 NE2 GLN A 34 0.961 -0.211 6.842 1.00 0.00 N ATOM 0 H GLN A 34 -1.736 2.603 2.311 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.666 -0.157 2.434 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.398 1.194 4.104 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.110 1.971 4.544 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.955 -0.117 5.501 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.519 -0.973 4.973 1.00 0.00 H new ATOM 0 HE21 GLN A 34 1.391 -0.804 6.132 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.433 -0.059 7.733 1.00 0.00 H new ATOM 459 N CYS A 35 -2.836 -1.147 3.022 1.00 0.00 N ATOM 460 CA CYS A 35 -4.141 -1.719 3.148 1.00 0.00 C ATOM 461 C CYS A 35 -4.485 -1.874 4.614 1.00 0.00 C ATOM 462 O CYS A 35 -3.748 -2.520 5.377 1.00 0.00 O ATOM 463 CB CYS A 35 -4.223 -3.049 2.430 1.00 0.00 C ATOM 464 SG CYS A 35 -5.905 -3.615 2.175 1.00 0.00 S ATOM 0 H CYS A 35 -2.074 -1.822 2.962 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.866 -1.051 2.682 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.725 -2.964 1.464 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.678 -3.798 3.004 1.00 0.00 H new ATOM 469 N LEU A 36 -5.573 -1.285 5.000 1.00 0.00 N ATOM 470 CA LEU A 36 -6.024 -1.258 6.355 1.00 0.00 C ATOM 471 C LEU A 36 -7.428 -1.793 6.424 1.00 0.00 C ATOM 472 O LEU A 36 -7.639 -2.826 7.069 1.00 0.00 O ATOM 473 CB LEU A 36 -5.936 0.163 6.909 1.00 0.00 C ATOM 474 CG LEU A 36 -4.518 0.731 7.014 1.00 0.00 C ATOM 475 CD1 LEU A 36 -4.550 2.199 7.375 1.00 0.00 C ATOM 476 CD2 LEU A 36 -3.723 -0.044 8.050 1.00 0.00 C ATOM 477 OXT LEU A 36 -8.312 -1.238 5.750 1.00 0.00 O ATOM 0 H LEU A 36 -6.193 -0.792 4.357 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.385 -1.891 6.971 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.529 0.822 6.274 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.392 0.180 7.899 1.00 0.00 H new ATOM 0 HG LEU A 36 -4.035 0.629 6.042 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.531 2.579 7.444 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.092 2.751 6.607 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.050 2.327 8.335 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.716 0.367 8.118 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.214 0.036 9.020 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.668 -1.092 7.757 1.00 0.00 H new