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 180:sc= 0.633 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.0403 K(o=0.59,f=-0.57!) USER MOD Set 2.1: A 2 GLN : amide:sc= -2.28! C(o=-2.9!,f=-2.9!) USER MOD Set 2.2: A 13 TYR OH : rot 180:sc= -0.613 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -0.218 X(o=-0.22,f=-0.014) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.346 K(o=0.35,f=-0.71) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0651 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0027 USER MOD Single : A 23 THR OG1 : rot -18:sc= 0.309 USER MOD Single : A 24 THR OG1 : rot 5:sc= 1.06 USER MOD Single : A 26 GLN : amide:sc=-0.00922 K(o=-0.0092,f=-1.2) USER MOD Single : A 29 ASN :FLIP amide:sc= 0 F(o=-0.56,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 -5.136 5.787 -1.858 1.00 0.00 N ATOM 17 CA GLN A 2 -3.924 6.189 -1.204 1.00 0.00 C ATOM 18 C GLN A 2 -3.032 6.919 -2.217 1.00 0.00 C ATOM 19 O GLN A 2 -2.968 6.527 -3.390 1.00 0.00 O ATOM 20 CB GLN A 2 -3.209 4.954 -0.663 1.00 0.00 C ATOM 21 CG GLN A 2 -2.075 5.273 0.289 1.00 0.00 C ATOM 22 CD GLN A 2 -2.555 5.801 1.627 1.00 0.00 C ATOM 23 OE1 GLN A 2 -1.889 6.627 2.250 1.00 0.00 O ATOM 24 NE2 GLN A 2 -3.653 5.276 2.117 1.00 0.00 N ATOM 0 HA GLN A 2 -4.148 6.858 -0.373 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -3.934 4.321 -0.151 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -2.817 4.377 -1.500 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -1.481 4.374 0.452 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.418 6.010 -0.172 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.180 4.594 1.571 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.980 5.550 3.043 1.00 0.00 H new ATOM 33 N SER A 3 -2.392 7.979 -1.787 1.00 0.00 N ATOM 34 CA SER A 3 -1.506 8.747 -2.643 1.00 0.00 C ATOM 35 C SER A 3 -0.121 8.084 -2.735 1.00 0.00 C ATOM 36 O SER A 3 0.172 7.112 -2.013 1.00 0.00 O ATOM 37 CB SER A 3 -1.389 10.176 -2.104 1.00 0.00 C ATOM 38 OG SER A 3 -2.671 10.795 -2.024 1.00 0.00 O ATOM 0 H SER A 3 -2.467 8.338 -0.835 1.00 0.00 H new ATOM 0 HA SER A 3 -1.924 8.778 -3.649 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.926 10.160 -1.117 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.738 10.762 -2.753 1.00 0.00 H new ATOM 0 HG SER A 3 -2.573 11.706 -1.676 1.00 0.00 H new ATOM 44 N HIS A 4 0.722 8.605 -3.613 1.00 0.00 N ATOM 45 CA HIS A 4 2.066 8.090 -3.818 1.00 0.00 C ATOM 46 C HIS A 4 2.874 8.277 -2.529 1.00 0.00 C ATOM 47 O HIS A 4 2.817 9.344 -1.915 1.00 0.00 O ATOM 48 CB HIS A 4 2.718 8.829 -5.002 1.00 0.00 C ATOM 49 CG HIS A 4 4.017 8.245 -5.481 1.00 0.00 C ATOM 50 ND1 HIS A 4 5.144 8.994 -5.709 1.00 0.00 N ATOM 51 CD2 HIS A 4 4.341 6.981 -5.826 1.00 0.00 C ATOM 52 CE1 HIS A 4 6.100 8.217 -6.168 1.00 0.00 C ATOM 53 NE2 HIS A 4 5.634 6.993 -6.245 1.00 0.00 N ATOM 0 H HIS A 4 0.491 9.402 -4.207 1.00 0.00 H new ATOM 0 HA HIS A 4 2.037 7.027 -4.055 1.00 0.00 H new ATOM 0 HB2 HIS A 4 2.014 8.841 -5.834 1.00 0.00 H new ATOM 0 HB3 HIS A 4 2.888 9.866 -4.713 1.00 0.00 H new ATOM 0 HD2 HIS A 4 3.692 6.119 -5.778 1.00 0.00 H new ATOM 0 HE1 HIS A 4 7.098 8.532 -6.436 1.00 0.00 H new ATOM 0 HE2 HIS A 4 6.158 6.180 -6.568 1.00 0.00 H new ATOM 62 N TYR A 5 3.583 7.214 -2.120 1.00 0.00 N ATOM 63 CA TYR A 5 4.353 7.155 -0.853 1.00 0.00 C ATOM 64 C TYR A 5 3.462 6.962 0.363 1.00 0.00 C ATOM 65 O TYR A 5 3.926 7.051 1.490 1.00 0.00 O ATOM 66 CB TYR A 5 5.292 8.352 -0.622 1.00 0.00 C ATOM 67 CG TYR A 5 6.618 8.296 -1.334 1.00 0.00 C ATOM 68 CD1 TYR A 5 6.850 9.018 -2.488 1.00 0.00 C ATOM 69 CD2 TYR A 5 7.656 7.540 -0.812 1.00 0.00 C ATOM 70 CE1 TYR A 5 8.086 8.990 -3.102 1.00 0.00 C ATOM 71 CE2 TYR A 5 8.886 7.499 -1.422 1.00 0.00 C ATOM 72 CZ TYR A 5 9.100 8.229 -2.565 1.00 0.00 C ATOM 73 OH TYR A 5 10.345 8.215 -3.171 1.00 0.00 O ATOM 0 H TYR A 5 3.643 6.353 -2.664 1.00 0.00 H new ATOM 0 HA TYR A 5 4.984 6.275 -0.976 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.774 9.260 -0.931 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.480 8.440 0.448 1.00 0.00 H new ATOM 0 HD1 TYR A 5 6.055 9.611 -2.915 1.00 0.00 H new ATOM 0 HD2 TYR A 5 7.494 6.972 0.092 1.00 0.00 H new ATOM 0 HE1 TYR A 5 8.257 9.563 -4.001 1.00 0.00 H new ATOM 0 HE2 TYR A 5 9.680 6.897 -1.005 1.00 0.00 H new ATOM 0 HH TYR A 5 10.948 7.630 -2.667 1.00 0.00 H new ATOM 83 N GLY A 6 2.214 6.651 0.146 1.00 0.00 N ATOM 84 CA GLY A 6 1.341 6.408 1.256 1.00 0.00 C ATOM 85 C GLY A 6 1.231 4.935 1.553 1.00 0.00 C ATOM 86 O GLY A 6 1.453 4.104 0.655 1.00 0.00 O ATOM 0 H GLY A 6 1.785 6.561 -0.775 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.714 6.932 2.136 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.352 6.812 1.039 1.00 0.00 H new ATOM 90 N GLN A 7 0.924 4.605 2.796 1.00 0.00 N ATOM 91 CA GLN A 7 0.724 3.230 3.205 1.00 0.00 C ATOM 92 C GLN A 7 -0.625 2.754 2.684 1.00 0.00 C ATOM 93 O GLN A 7 -1.651 3.045 3.272 1.00 0.00 O ATOM 94 CB GLN A 7 0.794 3.106 4.740 1.00 0.00 C ATOM 95 CG GLN A 7 0.606 1.687 5.296 1.00 0.00 C ATOM 96 CD GLN A 7 0.689 1.646 6.820 1.00 0.00 C ATOM 97 OE1 GLN A 7 0.362 2.620 7.497 1.00 0.00 O ATOM 98 NE2 GLN A 7 1.108 0.533 7.372 1.00 0.00 N ATOM 0 H GLN A 7 0.807 5.284 3.548 1.00 0.00 H new ATOM 0 HA GLN A 7 1.514 2.605 2.788 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.760 3.484 5.074 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.031 3.752 5.175 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.361 1.299 4.976 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.367 1.030 4.875 1.00 0.00 H new ATOM 0 HE21 GLN A 7 1.373 -0.259 6.786 1.00 0.00 H new ATOM 0 HE22 GLN A 7 1.169 0.459 8.387 1.00 0.00 H new ATOM 107 N CYS A 8 -0.600 2.079 1.556 1.00 0.00 N ATOM 108 CA CYS A 8 -1.799 1.599 0.891 1.00 0.00 C ATOM 109 C CYS A 8 -2.541 0.594 1.728 1.00 0.00 C ATOM 110 O CYS A 8 -3.700 0.773 2.037 1.00 0.00 O ATOM 111 CB CYS A 8 -1.437 1.007 -0.468 1.00 0.00 C ATOM 112 SG CYS A 8 0.008 -0.120 -0.419 1.00 0.00 S ATOM 0 H CYS A 8 0.263 1.843 1.066 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.466 2.449 0.746 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.297 0.464 -0.859 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.230 1.819 -1.165 1.00 0.00 H new ATOM 117 N GLY A 9 -1.874 -0.448 2.105 1.00 0.00 N ATOM 118 CA GLY A 9 -2.516 -1.438 2.873 1.00 0.00 C ATOM 119 C GLY A 9 -1.631 -2.579 3.153 1.00 0.00 C ATOM 120 O GLY A 9 -1.457 -3.447 2.317 1.00 0.00 O ATOM 0 H GLY A 9 -0.893 -0.626 1.891 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.856 -1.004 3.813 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.403 -1.788 2.345 1.00 0.00 H new ATOM 124 N GLY A 10 -1.016 -2.548 4.290 1.00 0.00 N ATOM 125 CA GLY A 10 -0.247 -3.667 4.727 1.00 0.00 C ATOM 126 C GLY A 10 -1.077 -4.459 5.689 1.00 0.00 C ATOM 127 O GLY A 10 -2.288 -4.187 5.817 1.00 0.00 O ATOM 0 H GLY A 10 -1.031 -1.758 4.935 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.042 -4.285 3.877 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.673 -3.332 5.205 1.00 0.00 H new ATOM 131 N ILE A 11 -0.486 -5.410 6.366 1.00 0.00 N ATOM 132 CA ILE A 11 -1.215 -6.188 7.348 1.00 0.00 C ATOM 133 C ILE A 11 -1.577 -5.284 8.527 1.00 0.00 C ATOM 134 O ILE A 11 -0.701 -4.773 9.220 1.00 0.00 O ATOM 135 CB ILE A 11 -0.393 -7.409 7.861 1.00 0.00 C ATOM 136 CG1 ILE A 11 0.000 -8.324 6.690 1.00 0.00 C ATOM 137 CG2 ILE A 11 -1.198 -8.195 8.905 1.00 0.00 C ATOM 138 CD1 ILE A 11 0.888 -9.490 7.087 1.00 0.00 C ATOM 0 H ILE A 11 0.495 -5.668 6.259 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.113 -6.578 6.870 1.00 0.00 H new ATOM 0 HB ILE A 11 0.518 -7.038 8.331 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.907 -8.713 6.226 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.515 -7.730 5.935 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.610 -9.044 9.253 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.432 -7.545 9.748 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.124 -8.554 8.456 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.120 -10.087 6.205 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.813 -9.111 7.523 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.369 -10.110 7.818 1.00 0.00 H new ATOM 150 N GLY A 12 -2.850 -5.034 8.698 1.00 0.00 N ATOM 151 CA GLY A 12 -3.295 -4.223 9.802 1.00 0.00 C ATOM 152 C GLY A 12 -3.734 -2.835 9.383 1.00 0.00 C ATOM 153 O GLY A 12 -4.126 -2.037 10.219 1.00 0.00 O ATOM 0 H GLY A 12 -3.593 -5.378 8.090 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.124 -4.724 10.302 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.489 -4.138 10.530 1.00 0.00 H new ATOM 157 N TYR A 13 -3.643 -2.533 8.108 1.00 0.00 N ATOM 158 CA TYR A 13 -4.105 -1.246 7.612 1.00 0.00 C ATOM 159 C TYR A 13 -5.363 -1.480 6.795 1.00 0.00 C ATOM 160 O TYR A 13 -5.314 -2.164 5.773 1.00 0.00 O ATOM 161 CB TYR A 13 -3.013 -0.563 6.760 1.00 0.00 C ATOM 162 CG TYR A 13 -3.363 0.847 6.291 1.00 0.00 C ATOM 163 CD1 TYR A 13 -4.112 1.060 5.143 1.00 0.00 C ATOM 164 CD2 TYR A 13 -2.936 1.960 6.999 1.00 0.00 C ATOM 165 CE1 TYR A 13 -4.430 2.333 4.720 1.00 0.00 C ATOM 166 CE2 TYR A 13 -3.250 3.239 6.578 1.00 0.00 C ATOM 167 CZ TYR A 13 -3.996 3.417 5.440 1.00 0.00 C ATOM 168 OH TYR A 13 -4.315 4.692 5.020 1.00 0.00 O ATOM 0 H TYR A 13 -3.257 -3.153 7.396 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.324 -0.581 8.447 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.091 -0.521 7.340 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.811 -1.183 5.886 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.453 0.211 4.569 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.348 1.826 7.895 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.018 2.476 3.826 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.910 4.095 7.142 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.932 5.346 5.641 1.00 0.00 H new ATOM 178 N SER A 14 -6.470 -0.940 7.230 1.00 0.00 N ATOM 179 CA SER A 14 -7.732 -1.169 6.564 1.00 0.00 C ATOM 180 C SER A 14 -8.316 0.117 5.973 1.00 0.00 C ATOM 181 O SER A 14 -9.500 0.168 5.620 1.00 0.00 O ATOM 182 CB SER A 14 -8.699 -1.811 7.547 1.00 0.00 C ATOM 183 OG SER A 14 -8.778 -1.050 8.746 1.00 0.00 O ATOM 0 H SER A 14 -6.527 -0.334 8.048 1.00 0.00 H new ATOM 0 HA SER A 14 -7.564 -1.841 5.723 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.687 -1.888 7.094 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.373 -2.826 7.775 1.00 0.00 H new ATOM 0 HG SER A 14 -9.406 -1.478 9.364 1.00 0.00 H new ATOM 189 N GLY A 15 -7.492 1.145 5.865 1.00 0.00 N ATOM 190 CA GLY A 15 -7.929 2.401 5.268 1.00 0.00 C ATOM 191 C GLY A 15 -7.996 2.323 3.737 1.00 0.00 C ATOM 192 O GLY A 15 -8.329 1.266 3.188 1.00 0.00 O ATOM 0 H GLY A 15 -6.522 1.138 6.180 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.911 2.665 5.660 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.245 3.198 5.560 1.00 0.00 H new ATOM 196 N PRO A 16 -7.698 3.415 3.013 1.00 0.00 N ATOM 197 CA PRO A 16 -7.726 3.408 1.553 1.00 0.00 C ATOM 198 C PRO A 16 -6.577 2.576 0.971 1.00 0.00 C ATOM 199 O PRO A 16 -5.425 3.026 0.909 1.00 0.00 O ATOM 200 CB PRO A 16 -7.611 4.880 1.162 1.00 0.00 C ATOM 201 CG PRO A 16 -7.000 5.560 2.342 1.00 0.00 C ATOM 202 CD PRO A 16 -7.309 4.726 3.558 1.00 0.00 C ATOM 0 HA PRO A 16 -8.634 2.950 1.161 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.991 5.003 0.274 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.589 5.302 0.929 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.923 5.661 2.210 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.403 6.566 2.455 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.442 4.643 4.213 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -8.113 5.166 4.148 1.00 0.00 H new ATOM 210 N THR A 17 -6.913 1.371 0.567 1.00 0.00 N ATOM 211 CA THR A 17 -5.955 0.383 0.146 1.00 0.00 C ATOM 212 C THR A 17 -5.575 0.488 -1.330 1.00 0.00 C ATOM 213 O THR A 17 -4.488 0.045 -1.735 1.00 0.00 O ATOM 214 CB THR A 17 -6.495 -1.019 0.470 1.00 0.00 C ATOM 215 OG1 THR A 17 -7.879 -1.095 0.061 1.00 0.00 O ATOM 216 CG2 THR A 17 -6.395 -1.313 1.963 1.00 0.00 C ATOM 0 H THR A 17 -7.879 1.048 0.522 1.00 0.00 H new ATOM 0 HA THR A 17 -5.035 0.571 0.700 1.00 0.00 H new ATOM 0 HB THR A 17 -5.897 -1.756 -0.066 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.231 -1.987 0.263 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.784 -2.311 2.164 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.352 -1.260 2.275 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.978 -0.578 2.518 1.00 0.00 H new ATOM 224 N VAL A 18 -6.439 1.065 -2.128 1.00 0.00 N ATOM 225 CA VAL A 18 -6.166 1.200 -3.541 1.00 0.00 C ATOM 226 C VAL A 18 -5.437 2.510 -3.748 1.00 0.00 C ATOM 227 O VAL A 18 -5.786 3.513 -3.136 1.00 0.00 O ATOM 228 CB VAL A 18 -7.469 1.162 -4.389 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.172 1.228 -5.886 1.00 0.00 C ATOM 230 CG2 VAL A 18 -8.286 -0.081 -4.064 1.00 0.00 C ATOM 0 H VAL A 18 -7.335 1.448 -1.827 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.554 0.361 -3.873 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.053 2.044 -4.128 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.108 1.199 -6.444 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.643 2.154 -6.112 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.553 0.378 -6.172 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -9.193 -0.088 -4.668 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.697 -0.971 -4.284 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -8.554 -0.075 -3.007 1.00 0.00 H new ATOM 240 N CYS A 19 -4.440 2.503 -4.571 1.00 0.00 N ATOM 241 CA CYS A 19 -3.613 3.666 -4.772 1.00 0.00 C ATOM 242 C CYS A 19 -4.187 4.585 -5.846 1.00 0.00 C ATOM 243 O CYS A 19 -5.306 4.375 -6.326 1.00 0.00 O ATOM 244 CB CYS A 19 -2.209 3.216 -5.123 1.00 0.00 C ATOM 245 SG CYS A 19 -1.460 2.161 -3.852 1.00 0.00 S ATOM 0 H CYS A 19 -4.169 1.693 -5.128 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.586 4.247 -3.850 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.234 2.674 -6.068 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.580 4.093 -5.275 1.00 0.00 H new ATOM 250 N ALA A 20 -3.458 5.623 -6.183 1.00 0.00 N ATOM 251 CA ALA A 20 -3.877 6.555 -7.195 1.00 0.00 C ATOM 252 C ALA A 20 -3.543 6.021 -8.581 1.00 0.00 C ATOM 253 O ALA A 20 -2.812 5.025 -8.717 1.00 0.00 O ATOM 254 CB ALA A 20 -3.238 7.912 -6.957 1.00 0.00 C ATOM 0 H ALA A 20 -2.556 5.843 -5.760 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.959 6.677 -7.137 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.563 8.608 -7.730 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.538 8.289 -5.979 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.153 7.814 -6.990 1.00 0.00 H new ATOM 260 N SER A 21 -4.060 6.681 -9.589 1.00 0.00 N ATOM 261 CA SER A 21 -3.889 6.278 -10.959 1.00 0.00 C ATOM 262 C SER A 21 -2.411 6.356 -11.363 1.00 0.00 C ATOM 263 O SER A 21 -1.820 7.445 -11.408 1.00 0.00 O ATOM 264 CB SER A 21 -4.735 7.201 -11.824 1.00 0.00 C ATOM 265 OG SER A 21 -6.066 7.277 -11.298 1.00 0.00 O ATOM 0 H SER A 21 -4.620 7.526 -9.476 1.00 0.00 H new ATOM 0 HA SER A 21 -4.207 5.244 -11.092 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.289 8.195 -11.854 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.760 6.831 -12.849 1.00 0.00 H new ATOM 0 HG SER A 21 -6.605 7.874 -11.858 1.00 0.00 H new ATOM 271 N GLY A 22 -1.824 5.213 -11.605 1.00 0.00 N ATOM 272 CA GLY A 22 -0.445 5.153 -11.992 1.00 0.00 C ATOM 273 C GLY A 22 0.430 4.601 -10.897 1.00 0.00 C ATOM 274 O GLY A 22 1.622 4.395 -11.102 1.00 0.00 O ATOM 0 H GLY A 22 -2.287 4.306 -11.539 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.346 4.531 -12.882 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.101 6.152 -12.261 1.00 0.00 H new ATOM 278 N THR A 23 -0.152 4.349 -9.737 1.00 0.00 N ATOM 279 CA THR A 23 0.603 3.832 -8.612 1.00 0.00 C ATOM 280 C THR A 23 0.025 2.499 -8.138 1.00 0.00 C ATOM 281 O THR A 23 -1.201 2.284 -8.194 1.00 0.00 O ATOM 282 CB THR A 23 0.651 4.848 -7.430 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.675 5.232 -7.040 1.00 0.00 O ATOM 284 CG2 THR A 23 1.433 6.094 -7.805 1.00 0.00 C ATOM 0 H THR A 23 -1.144 4.494 -9.551 1.00 0.00 H new ATOM 0 HA THR A 23 1.625 3.672 -8.956 1.00 0.00 H new ATOM 0 HB THR A 23 1.151 4.352 -6.598 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.303 5.021 -7.763 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.448 6.782 -6.960 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.455 5.818 -8.066 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.959 6.578 -8.659 1.00 0.00 H new ATOM 292 N THR A 24 0.878 1.617 -7.687 1.00 0.00 N ATOM 293 CA THR A 24 0.450 0.325 -7.209 1.00 0.00 C ATOM 294 C THR A 24 0.819 0.144 -5.745 1.00 0.00 C ATOM 295 O THR A 24 1.717 0.811 -5.246 1.00 0.00 O ATOM 296 CB THR A 24 1.058 -0.812 -8.058 1.00 0.00 C ATOM 297 OG1 THR A 24 2.487 -0.627 -8.207 1.00 0.00 O ATOM 298 CG2 THR A 24 0.404 -0.879 -9.428 1.00 0.00 C ATOM 0 H THR A 24 1.885 1.771 -7.640 1.00 0.00 H new ATOM 0 HA THR A 24 -0.635 0.278 -7.304 1.00 0.00 H new ATOM 0 HB THR A 24 0.872 -1.751 -7.537 1.00 0.00 H new ATOM 0 HG1 THR A 24 2.776 0.138 -7.667 1.00 0.00 H new ATOM 0 HG21 THR A 24 0.851 -1.688 -10.005 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.664 -1.062 -9.313 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.556 0.066 -9.950 1.00 0.00 H new ATOM 306 N CYS A 25 0.140 -0.731 -5.072 1.00 0.00 N ATOM 307 CA CYS A 25 0.417 -0.994 -3.686 1.00 0.00 C ATOM 308 C CYS A 25 1.537 -2.012 -3.616 1.00 0.00 C ATOM 309 O CYS A 25 1.337 -3.189 -3.914 1.00 0.00 O ATOM 310 CB CYS A 25 -0.849 -1.510 -2.986 1.00 0.00 C ATOM 311 SG CYS A 25 -0.672 -1.859 -1.193 1.00 0.00 S ATOM 0 H CYS A 25 -0.622 -1.285 -5.463 1.00 0.00 H new ATOM 0 HA CYS A 25 0.724 -0.082 -3.175 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.642 -0.774 -3.119 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.174 -2.423 -3.486 1.00 0.00 H new ATOM 316 N GLN A 26 2.722 -1.559 -3.304 1.00 0.00 N ATOM 317 CA GLN A 26 3.847 -2.435 -3.260 1.00 0.00 C ATOM 318 C GLN A 26 4.163 -2.815 -1.839 1.00 0.00 C ATOM 319 O GLN A 26 4.208 -1.962 -0.932 1.00 0.00 O ATOM 320 CB GLN A 26 5.059 -1.833 -3.966 1.00 0.00 C ATOM 321 CG GLN A 26 4.781 -1.481 -5.420 1.00 0.00 C ATOM 322 CD GLN A 26 6.022 -1.100 -6.193 1.00 0.00 C ATOM 323 OE1 GLN A 26 7.122 -1.587 -5.926 1.00 0.00 O ATOM 324 NE2 GLN A 26 5.874 -0.212 -7.125 1.00 0.00 N ATOM 0 H GLN A 26 2.927 -0.586 -3.077 1.00 0.00 H new ATOM 0 HA GLN A 26 3.588 -3.344 -3.803 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.375 -0.936 -3.434 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.888 -2.539 -3.920 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.305 -2.332 -5.908 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.071 -0.655 -5.457 1.00 0.00 H new ATOM 0 HE21 GLN A 26 4.950 0.172 -7.322 1.00 0.00 H new ATOM 0 HE22 GLN A 26 6.682 0.103 -7.662 1.00 0.00 H new ATOM 333 N VAL A 27 4.353 -4.081 -1.636 1.00 0.00 N ATOM 334 CA VAL A 27 4.641 -4.619 -0.340 1.00 0.00 C ATOM 335 C VAL A 27 6.120 -4.439 -0.027 1.00 0.00 C ATOM 336 O VAL A 27 6.979 -5.141 -0.575 1.00 0.00 O ATOM 337 CB VAL A 27 4.247 -6.122 -0.252 1.00 0.00 C ATOM 338 CG1 VAL A 27 4.547 -6.693 1.124 1.00 0.00 C ATOM 339 CG2 VAL A 27 2.774 -6.311 -0.591 1.00 0.00 C ATOM 0 H VAL A 27 4.312 -4.782 -2.376 1.00 0.00 H new ATOM 0 HA VAL A 27 4.048 -4.078 0.397 1.00 0.00 H new ATOM 0 HB VAL A 27 4.848 -6.665 -0.981 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.260 -7.744 1.152 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.613 -6.602 1.331 1.00 0.00 H new ATOM 0 HG13 VAL A 27 3.983 -6.143 1.877 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.518 -7.368 -0.524 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.163 -5.744 0.112 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.585 -5.956 -1.604 1.00 0.00 H new ATOM 349 N LEU A 28 6.415 -3.448 0.779 1.00 0.00 N ATOM 350 CA LEU A 28 7.779 -3.195 1.211 1.00 0.00 C ATOM 351 C LEU A 28 8.053 -4.093 2.406 1.00 0.00 C ATOM 352 O LEU A 28 9.008 -4.862 2.441 1.00 0.00 O ATOM 353 CB LEU A 28 7.948 -1.722 1.638 1.00 0.00 C ATOM 354 CG LEU A 28 7.524 -0.637 0.631 1.00 0.00 C ATOM 355 CD1 LEU A 28 7.829 0.733 1.184 1.00 0.00 C ATOM 356 CD2 LEU A 28 8.211 -0.807 -0.699 1.00 0.00 C ATOM 0 H LEU A 28 5.727 -2.796 1.155 1.00 0.00 H new ATOM 0 HA LEU A 28 8.471 -3.397 0.394 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.379 -1.570 2.555 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.998 -1.561 1.884 1.00 0.00 H new ATOM 0 HG LEU A 28 6.451 -0.741 0.473 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.525 1.492 0.463 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.284 0.879 2.116 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.899 0.819 1.372 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.884 -0.022 -1.380 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.290 -0.742 -0.562 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.956 -1.780 -1.118 1.00 0.00 H new ATOM 368 N ASN A 29 7.161 -4.012 3.351 1.00 0.00 N ATOM 369 CA ASN A 29 7.209 -4.768 4.573 1.00 0.00 C ATOM 370 C ASN A 29 5.857 -5.459 4.706 1.00 0.00 C ATOM 371 O ASN A 29 4.937 -5.127 3.945 1.00 0.00 O ATOM 372 CB ASN A 29 7.394 -3.834 5.782 1.00 0.00 C ATOM 373 CG ASN A 29 8.692 -3.061 5.836 1.00 0.00 C ATOM 374 OD1 ASN A 29 8.684 -1.852 5.333 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 9.682 -3.538 6.384 1.00 0.00 N flip ATOM 0 H ASN A 29 6.350 -3.396 3.291 1.00 0.00 H new ATOM 0 HA ASN A 29 8.040 -5.473 4.549 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.570 -3.121 5.793 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.312 -4.430 6.691 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.649 -4.484 6.764 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.538 -2.988 6.460 1.00 0.00 H new ATOM 382 N PRO A 30 5.678 -6.412 5.649 1.00 0.00 N ATOM 383 CA PRO A 30 4.392 -7.069 5.830 1.00 0.00 C ATOM 384 C PRO A 30 3.321 -6.085 6.295 1.00 0.00 C ATOM 385 O PRO A 30 2.200 -6.067 5.776 1.00 0.00 O ATOM 386 CB PRO A 30 4.646 -8.116 6.924 1.00 0.00 C ATOM 387 CG PRO A 30 6.124 -8.253 7.007 1.00 0.00 C ATOM 388 CD PRO A 30 6.700 -6.947 6.569 1.00 0.00 C ATOM 0 HA PRO A 30 4.029 -7.501 4.898 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.227 -7.796 7.878 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.177 -9.067 6.673 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.434 -8.491 8.024 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.474 -9.064 6.369 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.869 -6.279 7.414 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.660 -7.079 6.070 1.00 0.00 H new ATOM 396 N TYR A 31 3.665 -5.233 7.235 1.00 0.00 N ATOM 397 CA TYR A 31 2.690 -4.317 7.758 1.00 0.00 C ATOM 398 C TYR A 31 2.777 -2.978 7.029 1.00 0.00 C ATOM 399 O TYR A 31 1.778 -2.260 6.896 1.00 0.00 O ATOM 400 CB TYR A 31 2.890 -4.149 9.274 1.00 0.00 C ATOM 401 CG TYR A 31 2.909 -5.475 10.034 1.00 0.00 C ATOM 402 CD1 TYR A 31 4.102 -6.158 10.268 1.00 0.00 C ATOM 403 CD2 TYR A 31 1.741 -6.045 10.503 1.00 0.00 C ATOM 404 CE1 TYR A 31 4.117 -7.361 10.936 1.00 0.00 C ATOM 405 CE2 TYR A 31 1.750 -7.246 11.174 1.00 0.00 C ATOM 406 CZ TYR A 31 2.940 -7.900 11.387 1.00 0.00 C ATOM 407 OH TYR A 31 2.950 -9.105 12.060 1.00 0.00 O ATOM 0 H TYR A 31 4.597 -5.159 7.644 1.00 0.00 H new ATOM 0 HA TYR A 31 1.691 -4.719 7.592 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.827 -3.622 9.453 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.091 -3.522 9.671 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.032 -5.735 9.918 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.802 -5.537 10.340 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.051 -7.877 11.104 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.825 -7.673 11.532 1.00 0.00 H new ATOM 0 HH TYR A 31 2.034 -9.346 12.313 1.00 0.00 H new ATOM 417 N TYR A 32 3.942 -2.659 6.492 1.00 0.00 N ATOM 418 CA TYR A 32 4.057 -1.445 5.722 1.00 0.00 C ATOM 419 C TYR A 32 4.074 -1.746 4.226 1.00 0.00 C ATOM 420 O TYR A 32 5.019 -2.328 3.701 1.00 0.00 O ATOM 421 CB TYR A 32 5.294 -0.615 6.105 1.00 0.00 C ATOM 422 CG TYR A 32 5.268 0.775 5.492 1.00 0.00 C ATOM 423 CD1 TYR A 32 6.020 1.084 4.367 1.00 0.00 C ATOM 424 CD2 TYR A 32 4.455 1.762 6.025 1.00 0.00 C ATOM 425 CE1 TYR A 32 5.965 2.345 3.796 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.397 3.020 5.468 1.00 0.00 C ATOM 427 CZ TYR A 32 5.146 3.311 4.354 1.00 0.00 C ATOM 428 OH TYR A 32 5.071 4.572 3.793 1.00 0.00 O ATOM 0 H TYR A 32 4.797 -3.210 6.574 1.00 0.00 H new ATOM 0 HA TYR A 32 3.177 -0.847 5.958 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.350 -0.530 7.190 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.194 -1.137 5.779 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.658 0.330 3.930 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.855 1.540 6.895 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.557 2.573 2.922 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.763 3.777 5.906 1.00 0.00 H new ATOM 0 HH TYR A 32 4.448 5.124 4.311 1.00 0.00 H new ATOM 438 N SER A 33 3.073 -1.316 3.549 1.00 0.00 N ATOM 439 CA SER A 33 2.995 -1.447 2.127 1.00 0.00 C ATOM 440 C SER A 33 2.745 -0.049 1.592 1.00 0.00 C ATOM 441 O SER A 33 2.026 0.715 2.230 1.00 0.00 O ATOM 442 CB SER A 33 1.888 -2.437 1.772 1.00 0.00 C ATOM 443 OG SER A 33 2.141 -3.697 2.419 1.00 0.00 O ATOM 0 H SER A 33 2.266 -0.854 3.968 1.00 0.00 H new ATOM 0 HA SER A 33 3.906 -1.845 1.680 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.921 -2.044 2.085 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.842 -2.574 0.692 1.00 0.00 H new ATOM 0 HG SER A 33 1.429 -4.330 2.191 1.00 0.00 H new ATOM 449 N GLN A 34 3.339 0.298 0.475 1.00 0.00 N ATOM 450 CA GLN A 34 3.329 1.677 0.020 1.00 0.00 C ATOM 451 C GLN A 34 2.940 1.799 -1.450 1.00 0.00 C ATOM 452 O GLN A 34 3.266 0.932 -2.262 1.00 0.00 O ATOM 453 CB GLN A 34 4.717 2.275 0.264 1.00 0.00 C ATOM 454 CG GLN A 34 4.887 3.713 -0.164 1.00 0.00 C ATOM 455 CD GLN A 34 6.261 4.248 0.143 1.00 0.00 C ATOM 456 OE1 GLN A 34 7.173 4.158 -0.672 1.00 0.00 O ATOM 457 NE2 GLN A 34 6.429 4.800 1.311 1.00 0.00 N ATOM 0 H GLN A 34 3.835 -0.350 -0.137 1.00 0.00 H new ATOM 0 HA GLN A 34 2.574 2.226 0.583 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.944 2.201 1.328 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.453 1.668 -0.262 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.700 3.794 -1.235 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.140 4.329 0.338 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.648 4.858 1.965 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.341 5.174 1.572 1.00 0.00 H new ATOM 466 N CYS A 35 2.226 2.863 -1.768 1.00 0.00 N ATOM 467 CA CYS A 35 1.830 3.152 -3.131 1.00 0.00 C ATOM 468 C CYS A 35 2.978 3.689 -3.939 1.00 0.00 C ATOM 469 O CYS A 35 3.456 4.824 -3.712 1.00 0.00 O ATOM 470 CB CYS A 35 0.679 4.136 -3.177 1.00 0.00 C ATOM 471 SG CYS A 35 -0.837 3.494 -2.467 1.00 0.00 S ATOM 0 H CYS A 35 1.905 3.551 -1.087 1.00 0.00 H new ATOM 0 HA CYS A 35 1.505 2.207 -3.567 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.965 5.043 -2.645 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.494 4.419 -4.213 1.00 0.00 H new ATOM 476 N LEU A 36 3.409 2.890 -4.862 1.00 0.00 N ATOM 477 CA LEU A 36 4.459 3.201 -5.770 1.00 0.00 C ATOM 478 C LEU A 36 3.994 2.804 -7.162 1.00 0.00 C ATOM 479 O LEU A 36 3.708 3.681 -7.945 1.00 0.00 O ATOM 480 CB LEU A 36 5.761 2.485 -5.373 1.00 0.00 C ATOM 481 CG LEU A 36 6.363 2.875 -4.010 1.00 0.00 C ATOM 482 CD1 LEU A 36 7.542 1.984 -3.671 1.00 0.00 C ATOM 483 CD2 LEU A 36 6.798 4.340 -4.008 1.00 0.00 C ATOM 484 OXT LEU A 36 3.793 1.588 -7.431 1.00 0.00 O ATOM 0 H LEU A 36 3.018 1.959 -5.007 1.00 0.00 H new ATOM 0 HA LEU A 36 4.682 4.268 -5.748 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.574 1.411 -5.370 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.507 2.677 -6.144 1.00 0.00 H new ATOM 0 HG LEU A 36 5.592 2.740 -3.252 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.953 2.276 -2.705 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.213 0.946 -3.627 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.309 2.089 -4.438 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.220 4.593 -3.035 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.549 4.497 -4.782 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.935 4.976 -4.206 1.00 0.00 H new