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 150:sc= 0 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.524 K(o=0.52,f=-3) USER MOD Set 2.1: A 24 THR OG1 : rot 7:sc= 1.75 USER MOD Set 2.2: A 26 GLN : amide:sc= -1.08 K(o=0.66,f=-1.4) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -1.91 X(o=-1.9,f=-1.8!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc=-0.00607 K(o=-0.0061,f=-1.1) USER MOD Single : A 13 TYR OH : rot -30:sc= 0.187 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0268 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00534 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -13:sc= -0.26 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 144:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 -2.978 -8.068 -1.364 1.00 0.00 N ATOM 18 CA ALA A 2 -2.290 -7.259 -0.410 1.00 0.00 C ATOM 19 C ALA A 2 -2.834 -7.582 0.960 1.00 0.00 C ATOM 20 O ALA A 2 -4.057 -7.637 1.163 1.00 0.00 O ATOM 21 CB ALA A 2 -2.462 -5.786 -0.736 1.00 0.00 C ATOM 0 HA ALA A 2 -1.221 -7.471 -0.438 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -1.931 -5.185 0.002 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.058 -5.583 -1.728 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -3.521 -5.530 -0.717 1.00 0.00 H new ATOM 27 N SER A 3 -1.949 -7.821 1.866 1.00 0.00 N ATOM 28 CA SER A 3 -2.287 -8.211 3.190 1.00 0.00 C ATOM 29 C SER A 3 -2.557 -6.980 4.042 1.00 0.00 C ATOM 30 O SER A 3 -2.194 -5.842 3.661 1.00 0.00 O ATOM 31 CB SER A 3 -1.168 -9.096 3.816 1.00 0.00 C ATOM 32 OG SER A 3 0.157 -8.443 3.830 1.00 0.00 O ATOM 0 H SER A 3 -0.945 -7.748 1.701 1.00 0.00 H new ATOM 0 HA SER A 3 -3.195 -8.813 3.155 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.448 -9.355 4.837 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.099 -10.030 3.258 1.00 0.00 H new ATOM 0 HG SER A 3 0.815 -9.046 4.235 1.00 0.00 H new ATOM 37 N HIS A 4 -3.192 -7.185 5.173 1.00 0.00 N ATOM 38 CA HIS A 4 -3.505 -6.109 6.067 1.00 0.00 C ATOM 39 C HIS A 4 -2.203 -5.547 6.610 1.00 0.00 C ATOM 40 O HIS A 4 -1.378 -6.300 7.139 1.00 0.00 O ATOM 41 CB HIS A 4 -4.391 -6.605 7.216 1.00 0.00 C ATOM 42 CG HIS A 4 -5.047 -5.512 7.998 1.00 0.00 C ATOM 43 ND1 HIS A 4 -5.650 -5.701 9.212 1.00 0.00 N ATOM 44 CD2 HIS A 4 -5.248 -4.221 7.689 1.00 0.00 C ATOM 45 CE1 HIS A 4 -6.193 -4.572 9.605 1.00 0.00 C ATOM 46 NE2 HIS A 4 -5.964 -3.659 8.693 1.00 0.00 N ATOM 0 H HIS A 4 -3.503 -8.102 5.493 1.00 0.00 H new ATOM 0 HA HIS A 4 -4.054 -5.333 5.534 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -5.162 -7.259 6.809 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.786 -7.208 7.893 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.901 -3.719 6.798 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.737 -4.421 10.526 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.273 -2.688 8.732 1.00 0.00 H new ATOM 55 N TYR A 5 -2.028 -4.242 6.421 1.00 0.00 N ATOM 56 CA TYR A 5 -0.845 -3.484 6.826 1.00 0.00 C ATOM 57 C TYR A 5 0.296 -3.624 5.826 1.00 0.00 C ATOM 58 O TYR A 5 1.411 -3.152 6.066 1.00 0.00 O ATOM 59 CB TYR A 5 -0.400 -3.746 8.283 1.00 0.00 C ATOM 60 CG TYR A 5 -1.389 -3.246 9.319 1.00 0.00 C ATOM 61 CD1 TYR A 5 -2.269 -4.111 9.955 1.00 0.00 C ATOM 62 CD2 TYR A 5 -1.437 -1.898 9.658 1.00 0.00 C ATOM 63 CE1 TYR A 5 -3.167 -3.646 10.897 1.00 0.00 C ATOM 64 CE2 TYR A 5 -2.333 -1.428 10.598 1.00 0.00 C ATOM 65 CZ TYR A 5 -3.192 -2.305 11.215 1.00 0.00 C ATOM 66 OH TYR A 5 -4.099 -1.840 12.143 1.00 0.00 O ATOM 0 H TYR A 5 -2.731 -3.661 5.965 1.00 0.00 H new ATOM 0 HA TYR A 5 -1.151 -2.438 6.814 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -0.251 -4.817 8.422 1.00 0.00 H new ATOM 0 HB3 TYR A 5 0.564 -3.266 8.452 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.252 -5.163 9.710 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -0.761 -1.206 9.177 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.847 -4.331 11.382 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.358 -0.377 10.847 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.986 -0.873 12.255 1.00 0.00 H new ATOM 76 N GLY A 6 -0.004 -4.216 4.689 1.00 0.00 N ATOM 77 CA GLY A 6 0.954 -4.321 3.623 1.00 0.00 C ATOM 78 C GLY A 6 0.700 -3.241 2.596 1.00 0.00 C ATOM 79 O GLY A 6 -0.378 -2.626 2.603 1.00 0.00 O ATOM 0 H GLY A 6 -0.912 -4.633 4.484 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.965 -4.227 4.020 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.885 -5.303 3.156 1.00 0.00 H new ATOM 83 N GLN A 7 1.665 -3.002 1.725 1.00 0.00 N ATOM 84 CA GLN A 7 1.539 -1.975 0.698 1.00 0.00 C ATOM 85 C GLN A 7 0.611 -2.488 -0.405 1.00 0.00 C ATOM 86 O GLN A 7 0.837 -3.548 -0.964 1.00 0.00 O ATOM 87 CB GLN A 7 2.920 -1.613 0.146 1.00 0.00 C ATOM 88 CG GLN A 7 2.953 -0.470 -0.859 1.00 0.00 C ATOM 89 CD GLN A 7 4.353 -0.248 -1.385 1.00 0.00 C ATOM 90 OE1 GLN A 7 5.141 -1.188 -1.472 1.00 0.00 O ATOM 91 NE2 GLN A 7 4.679 0.972 -1.748 1.00 0.00 N ATOM 0 H GLN A 7 2.551 -3.507 1.707 1.00 0.00 H new ATOM 0 HA GLN A 7 1.108 -1.069 1.123 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.569 -1.355 0.983 1.00 0.00 H new ATOM 0 HB3 GLN A 7 3.346 -2.499 -0.326 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.281 -0.691 -1.688 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.589 0.443 -0.388 1.00 0.00 H new ATOM 0 HE21 GLN A 7 4.000 1.728 -1.662 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.611 1.163 -2.116 1.00 0.00 H new ATOM 100 N CYS A 8 -0.416 -1.736 -0.702 1.00 0.00 N ATOM 101 CA CYS A 8 -1.455 -2.198 -1.614 1.00 0.00 C ATOM 102 C CYS A 8 -1.517 -1.440 -2.931 1.00 0.00 C ATOM 103 O CYS A 8 -2.396 -1.704 -3.742 1.00 0.00 O ATOM 104 CB CYS A 8 -2.783 -2.065 -0.923 1.00 0.00 C ATOM 105 SG CYS A 8 -3.099 -0.357 -0.368 1.00 0.00 S ATOM 0 H CYS A 8 -0.565 -0.798 -0.330 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.213 -3.231 -1.865 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.577 -2.378 -1.601 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.813 -2.736 -0.065 1.00 0.00 H new ATOM 110 N GLY A 9 -0.643 -0.486 -3.158 1.00 0.00 N ATOM 111 CA GLY A 9 -0.748 0.202 -4.422 1.00 0.00 C ATOM 112 C GLY A 9 -0.209 1.588 -4.427 1.00 0.00 C ATOM 113 O GLY A 9 -0.967 2.560 -4.440 1.00 0.00 O ATOM 0 H GLY A 9 0.102 -0.183 -2.530 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.223 -0.379 -5.180 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.797 0.235 -4.715 1.00 0.00 H new ATOM 117 N GLY A 10 1.075 1.698 -4.416 1.00 0.00 N ATOM 118 CA GLY A 10 1.682 2.982 -4.500 1.00 0.00 C ATOM 119 C GLY A 10 2.026 3.279 -5.927 1.00 0.00 C ATOM 120 O GLY A 10 2.005 2.368 -6.763 1.00 0.00 O ATOM 0 H GLY A 10 1.725 0.915 -4.350 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.004 3.743 -4.112 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.581 3.012 -3.884 1.00 0.00 H new ATOM 124 N ILE A 11 2.310 4.518 -6.227 1.00 0.00 N ATOM 125 CA ILE A 11 2.680 4.914 -7.573 1.00 0.00 C ATOM 126 C ILE A 11 3.973 4.212 -8.012 1.00 0.00 C ATOM 127 O ILE A 11 5.039 4.412 -7.426 1.00 0.00 O ATOM 128 CB ILE A 11 2.846 6.445 -7.680 1.00 0.00 C ATOM 129 CG1 ILE A 11 1.518 7.139 -7.355 1.00 0.00 C ATOM 130 CG2 ILE A 11 3.328 6.830 -9.073 1.00 0.00 C ATOM 131 CD1 ILE A 11 1.577 8.649 -7.400 1.00 0.00 C ATOM 0 H ILE A 11 2.294 5.284 -5.553 1.00 0.00 H new ATOM 0 HA ILE A 11 1.872 4.610 -8.239 1.00 0.00 H new ATOM 0 HB ILE A 11 3.595 6.771 -6.959 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.760 6.796 -8.059 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.193 6.829 -6.362 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.440 7.913 -9.133 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.289 6.354 -9.270 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.600 6.499 -9.814 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.596 9.059 -7.158 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.309 9.006 -6.675 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.869 8.972 -8.399 1.00 0.00 H new ATOM 143 N GLY A 12 3.856 3.387 -9.025 1.00 0.00 N ATOM 144 CA GLY A 12 4.993 2.643 -9.523 1.00 0.00 C ATOM 145 C GLY A 12 5.115 1.285 -8.866 1.00 0.00 C ATOM 146 O GLY A 12 6.045 0.525 -9.150 1.00 0.00 O ATOM 0 H GLY A 12 2.983 3.212 -9.523 1.00 0.00 H new ATOM 0 HA2 GLY A 12 4.899 2.517 -10.602 1.00 0.00 H new ATOM 0 HA3 GLY A 12 5.905 3.214 -9.347 1.00 0.00 H new ATOM 150 N TYR A 13 4.194 0.980 -7.992 1.00 0.00 N ATOM 151 CA TYR A 13 4.181 -0.286 -7.312 1.00 0.00 C ATOM 152 C TYR A 13 3.176 -1.201 -7.977 1.00 0.00 C ATOM 153 O TYR A 13 1.958 -1.016 -7.840 1.00 0.00 O ATOM 154 CB TYR A 13 3.884 -0.087 -5.816 1.00 0.00 C ATOM 155 CG TYR A 13 3.673 -1.354 -5.016 1.00 0.00 C ATOM 156 CD1 TYR A 13 2.429 -1.642 -4.481 1.00 0.00 C ATOM 157 CD2 TYR A 13 4.709 -2.246 -4.783 1.00 0.00 C ATOM 158 CE1 TYR A 13 2.218 -2.770 -3.733 1.00 0.00 C ATOM 159 CE2 TYR A 13 4.503 -3.390 -4.038 1.00 0.00 C ATOM 160 CZ TYR A 13 3.253 -3.641 -3.510 1.00 0.00 C ATOM 161 OH TYR A 13 3.040 -4.769 -2.747 1.00 0.00 O ATOM 0 H TYR A 13 3.430 1.604 -7.731 1.00 0.00 H new ATOM 0 HA TYR A 13 5.162 -0.755 -7.381 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.709 0.469 -5.371 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.993 0.534 -5.720 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.608 -0.963 -4.657 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.689 -2.043 -5.189 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.241 -2.972 -3.321 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.314 -4.083 -3.870 1.00 0.00 H new ATOM 0 HH TYR A 13 2.342 -4.588 -2.084 1.00 0.00 H new ATOM 171 N SER A 14 3.688 -2.169 -8.694 1.00 0.00 N ATOM 172 CA SER A 14 2.885 -3.084 -9.465 1.00 0.00 C ATOM 173 C SER A 14 2.731 -4.439 -8.767 1.00 0.00 C ATOM 174 O SER A 14 2.361 -5.442 -9.390 1.00 0.00 O ATOM 175 CB SER A 14 3.513 -3.224 -10.847 1.00 0.00 C ATOM 176 OG SER A 14 4.933 -3.383 -10.749 1.00 0.00 O ATOM 0 H SER A 14 4.690 -2.346 -8.760 1.00 0.00 H new ATOM 0 HA SER A 14 1.875 -2.687 -9.563 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.082 -4.082 -11.362 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.282 -2.344 -11.447 1.00 0.00 H new ATOM 0 HG SER A 14 5.315 -3.473 -11.647 1.00 0.00 H new ATOM 182 N GLY A 15 2.988 -4.457 -7.469 1.00 0.00 N ATOM 183 CA GLY A 15 2.813 -5.671 -6.689 1.00 0.00 C ATOM 184 C GLY A 15 1.345 -5.920 -6.368 1.00 0.00 C ATOM 185 O GLY A 15 0.468 -5.380 -7.046 1.00 0.00 O ATOM 0 H GLY A 15 3.316 -3.651 -6.937 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.215 -6.521 -7.241 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.382 -5.595 -5.762 1.00 0.00 H new ATOM 189 N PRO A 16 1.051 -6.755 -5.358 1.00 0.00 N ATOM 190 CA PRO A 16 -0.320 -7.008 -4.885 1.00 0.00 C ATOM 191 C PRO A 16 -1.066 -5.704 -4.579 1.00 0.00 C ATOM 192 O PRO A 16 -0.680 -4.949 -3.684 1.00 0.00 O ATOM 193 CB PRO A 16 -0.099 -7.817 -3.592 1.00 0.00 C ATOM 194 CG PRO A 16 1.353 -7.664 -3.289 1.00 0.00 C ATOM 195 CD PRO A 16 2.017 -7.554 -4.606 1.00 0.00 C ATOM 0 HA PRO A 16 -0.929 -7.523 -5.628 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -0.715 -7.436 -2.777 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.366 -8.865 -3.731 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.537 -6.778 -2.681 1.00 0.00 H new ATOM 0 HG3 PRO A 16 1.730 -8.519 -2.729 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.988 -7.063 -4.535 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.185 -8.529 -5.062 1.00 0.00 H new ATOM 203 N THR A 17 -2.087 -5.433 -5.349 1.00 0.00 N ATOM 204 CA THR A 17 -2.851 -4.224 -5.203 1.00 0.00 C ATOM 205 C THR A 17 -4.253 -4.509 -4.670 1.00 0.00 C ATOM 206 O THR A 17 -4.855 -3.690 -3.959 1.00 0.00 O ATOM 207 CB THR A 17 -2.918 -3.491 -6.549 1.00 0.00 C ATOM 208 OG1 THR A 17 -3.226 -4.443 -7.591 1.00 0.00 O ATOM 209 CG2 THR A 17 -1.594 -2.797 -6.862 1.00 0.00 C ATOM 0 H THR A 17 -2.412 -6.046 -6.096 1.00 0.00 H new ATOM 0 HA THR A 17 -2.352 -3.587 -4.473 1.00 0.00 H new ATOM 0 HB THR A 17 -3.696 -2.730 -6.494 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.272 -3.980 -8.454 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.669 -2.285 -7.821 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.370 -2.071 -6.080 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.796 -3.539 -6.908 1.00 0.00 H new ATOM 217 N VAL A 18 -4.757 -5.673 -5.004 1.00 0.00 N ATOM 218 CA VAL A 18 -6.060 -6.113 -4.572 1.00 0.00 C ATOM 219 C VAL A 18 -5.952 -6.623 -3.142 1.00 0.00 C ATOM 220 O VAL A 18 -5.089 -7.430 -2.851 1.00 0.00 O ATOM 221 CB VAL A 18 -6.590 -7.237 -5.511 1.00 0.00 C ATOM 222 CG1 VAL A 18 -7.933 -7.748 -5.054 1.00 0.00 C ATOM 223 CG2 VAL A 18 -6.685 -6.728 -6.943 1.00 0.00 C ATOM 0 H VAL A 18 -4.267 -6.349 -5.590 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.763 -5.281 -4.613 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.882 -8.065 -5.471 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.274 -8.531 -5.731 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.844 -8.153 -4.046 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -8.653 -6.930 -5.054 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.057 -7.524 -7.588 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.368 -5.880 -6.983 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.698 -6.415 -7.284 1.00 0.00 H new ATOM 233 N CYS A 19 -6.795 -6.141 -2.266 1.00 0.00 N ATOM 234 CA CYS A 19 -6.749 -6.523 -0.858 1.00 0.00 C ATOM 235 C CYS A 19 -7.587 -7.763 -0.566 1.00 0.00 C ATOM 236 O CYS A 19 -8.305 -8.274 -1.439 1.00 0.00 O ATOM 237 CB CYS A 19 -7.208 -5.371 0.034 1.00 0.00 C ATOM 238 SG CYS A 19 -6.047 -3.986 0.161 1.00 0.00 S ATOM 0 H CYS A 19 -7.533 -5.475 -2.496 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.709 -6.762 -0.635 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.158 -4.995 -0.346 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.396 -5.760 1.035 1.00 0.00 H new ATOM 243 N ALA A 20 -7.493 -8.237 0.663 1.00 0.00 N ATOM 244 CA ALA A 20 -8.231 -9.391 1.115 1.00 0.00 C ATOM 245 C ALA A 20 -9.612 -8.960 1.613 1.00 0.00 C ATOM 246 O ALA A 20 -9.879 -7.750 1.769 1.00 0.00 O ATOM 247 CB ALA A 20 -7.456 -10.090 2.232 1.00 0.00 C ATOM 0 H ALA A 20 -6.895 -7.824 1.379 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.360 -10.087 0.287 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.015 -10.962 2.572 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.483 -10.407 1.857 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -7.317 -9.401 3.065 1.00 0.00 H new ATOM 253 N SER A 21 -10.475 -9.924 1.860 1.00 0.00 N ATOM 254 CA SER A 21 -11.816 -9.664 2.336 1.00 0.00 C ATOM 255 C SER A 21 -11.766 -9.004 3.722 1.00 0.00 C ATOM 256 O SER A 21 -11.308 -9.617 4.696 1.00 0.00 O ATOM 257 CB SER A 21 -12.569 -10.990 2.410 1.00 0.00 C ATOM 258 OG SER A 21 -12.412 -11.710 1.195 1.00 0.00 O ATOM 0 H SER A 21 -10.264 -10.914 1.735 1.00 0.00 H new ATOM 0 HA SER A 21 -12.328 -8.985 1.654 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.195 -11.583 3.244 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.627 -10.806 2.599 1.00 0.00 H new ATOM 0 HG SER A 21 -12.897 -12.560 1.253 1.00 0.00 H new ATOM 264 N GLY A 22 -12.184 -7.762 3.791 1.00 0.00 N ATOM 265 CA GLY A 22 -12.202 -7.055 5.044 1.00 0.00 C ATOM 266 C GLY A 22 -11.098 -6.022 5.162 1.00 0.00 C ATOM 267 O GLY A 22 -10.887 -5.478 6.236 1.00 0.00 O ATOM 0 H GLY A 22 -12.516 -7.222 2.992 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.167 -6.562 5.162 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.109 -7.772 5.860 1.00 0.00 H new ATOM 271 N THR A 23 -10.395 -5.753 4.073 1.00 0.00 N ATOM 272 CA THR A 23 -9.313 -4.775 4.091 1.00 0.00 C ATOM 273 C THR A 23 -9.440 -3.806 2.904 1.00 0.00 C ATOM 274 O THR A 23 -9.968 -4.185 1.836 1.00 0.00 O ATOM 275 CB THR A 23 -7.912 -5.471 4.114 1.00 0.00 C ATOM 276 OG1 THR A 23 -7.835 -6.490 3.101 1.00 0.00 O ATOM 277 CG2 THR A 23 -7.636 -6.099 5.470 1.00 0.00 C ATOM 0 H THR A 23 -10.552 -6.195 3.167 1.00 0.00 H new ATOM 0 HA THR A 23 -9.398 -4.196 5.010 1.00 0.00 H new ATOM 0 HB THR A 23 -7.163 -4.704 3.917 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.732 -6.672 2.752 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.656 -6.576 5.458 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.654 -5.327 6.239 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.400 -6.846 5.687 1.00 0.00 H new ATOM 285 N THR A 24 -8.997 -2.569 3.079 1.00 0.00 N ATOM 286 CA THR A 24 -9.118 -1.567 2.039 1.00 0.00 C ATOM 287 C THR A 24 -7.785 -0.893 1.761 1.00 0.00 C ATOM 288 O THR A 24 -7.031 -0.601 2.684 1.00 0.00 O ATOM 289 CB THR A 24 -10.172 -0.496 2.407 1.00 0.00 C ATOM 290 OG1 THR A 24 -9.923 0.032 3.734 1.00 0.00 O ATOM 291 CG2 THR A 24 -11.580 -1.063 2.337 1.00 0.00 C ATOM 0 H THR A 24 -8.550 -2.238 3.934 1.00 0.00 H new ATOM 0 HA THR A 24 -9.444 -2.086 1.138 1.00 0.00 H new ATOM 0 HB THR A 24 -10.087 0.312 1.680 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.074 -0.321 4.073 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.298 -0.287 2.601 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.781 -1.414 1.325 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.672 -1.895 3.035 1.00 0.00 H new ATOM 299 N CYS A 25 -7.490 -0.659 0.509 1.00 0.00 N ATOM 300 CA CYS A 25 -6.258 -0.013 0.148 1.00 0.00 C ATOM 301 C CYS A 25 -6.377 1.466 0.429 1.00 0.00 C ATOM 302 O CYS A 25 -7.252 2.139 -0.120 1.00 0.00 O ATOM 303 CB CYS A 25 -5.935 -0.237 -1.323 1.00 0.00 C ATOM 304 SG CYS A 25 -4.307 0.404 -1.801 1.00 0.00 S ATOM 0 H CYS A 25 -8.089 -0.907 -0.279 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.449 -0.441 0.739 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.976 -1.305 -1.539 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.701 0.242 -1.934 1.00 0.00 H new ATOM 309 N GLN A 26 -5.558 1.961 1.309 1.00 0.00 N ATOM 310 CA GLN A 26 -5.605 3.328 1.672 1.00 0.00 C ATOM 311 C GLN A 26 -4.303 4.020 1.340 1.00 0.00 C ATOM 312 O GLN A 26 -3.215 3.551 1.697 1.00 0.00 O ATOM 313 CB GLN A 26 -5.959 3.454 3.143 1.00 0.00 C ATOM 314 CG GLN A 26 -7.361 2.939 3.454 1.00 0.00 C ATOM 315 CD GLN A 26 -7.745 3.040 4.907 1.00 0.00 C ATOM 316 OE1 GLN A 26 -7.285 3.926 5.637 1.00 0.00 O ATOM 317 NE2 GLN A 26 -8.596 2.147 5.341 1.00 0.00 N ATOM 0 H GLN A 26 -4.841 1.419 1.791 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.382 3.827 1.093 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.232 2.900 3.737 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.885 4.499 3.443 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.082 3.499 2.859 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.431 1.897 3.142 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.953 1.432 4.707 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.903 2.166 6.313 1.00 0.00 H new ATOM 326 N VAL A 27 -4.416 5.110 0.643 1.00 0.00 N ATOM 327 CA VAL A 27 -3.279 5.889 0.230 1.00 0.00 C ATOM 328 C VAL A 27 -2.803 6.737 1.395 1.00 0.00 C ATOM 329 O VAL A 27 -3.532 7.613 1.890 1.00 0.00 O ATOM 330 CB VAL A 27 -3.626 6.790 -0.990 1.00 0.00 C ATOM 331 CG1 VAL A 27 -2.444 7.668 -1.390 1.00 0.00 C ATOM 332 CG2 VAL A 27 -4.056 5.932 -2.167 1.00 0.00 C ATOM 0 H VAL A 27 -5.312 5.492 0.339 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.483 5.211 -0.078 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.448 7.444 -0.699 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.721 8.284 -2.245 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.169 8.311 -0.554 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.596 7.037 -1.657 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.297 6.573 -3.015 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.245 5.257 -2.440 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.935 5.350 -1.891 1.00 0.00 H new ATOM 342 N LEU A 28 -1.620 6.448 1.865 1.00 0.00 N ATOM 343 CA LEU A 28 -1.048 7.194 2.962 1.00 0.00 C ATOM 344 C LEU A 28 -0.153 8.261 2.390 1.00 0.00 C ATOM 345 O LEU A 28 -0.183 9.416 2.800 1.00 0.00 O ATOM 346 CB LEU A 28 -0.233 6.275 3.877 1.00 0.00 C ATOM 347 CG LEU A 28 -0.964 5.075 4.487 1.00 0.00 C ATOM 348 CD1 LEU A 28 -0.046 4.339 5.421 1.00 0.00 C ATOM 349 CD2 LEU A 28 -2.210 5.502 5.227 1.00 0.00 C ATOM 0 H LEU A 28 -1.028 5.699 1.506 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.847 7.640 3.555 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.618 5.900 3.309 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.168 6.878 4.692 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.265 4.417 3.672 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.572 3.487 5.851 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.827 3.987 4.871 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.274 5.009 6.219 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.703 4.625 5.646 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.939 6.185 6.032 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.889 6.004 4.537 1.00 0.00 H new ATOM 361 N ASN A 29 0.622 7.854 1.427 1.00 0.00 N ATOM 362 CA ASN A 29 1.544 8.696 0.718 1.00 0.00 C ATOM 363 C ASN A 29 1.373 8.306 -0.744 1.00 0.00 C ATOM 364 O ASN A 29 0.744 7.289 -1.000 1.00 0.00 O ATOM 365 CB ASN A 29 3.001 8.427 1.198 1.00 0.00 C ATOM 366 CG ASN A 29 3.239 8.723 2.679 1.00 0.00 C ATOM 367 OD1 ASN A 29 3.570 9.849 3.057 1.00 0.00 O ATOM 368 ND2 ASN A 29 3.120 7.716 3.521 1.00 0.00 N ATOM 0 H ASN A 29 0.630 6.888 1.100 1.00 0.00 H new ATOM 0 HA ASN A 29 1.355 9.757 0.883 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.249 7.383 1.003 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.685 9.033 0.604 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.303 7.857 4.514 1.00 0.00 H new ATOM 0 HD22 ASN A 29 2.844 6.795 3.179 1.00 0.00 H new ATOM 375 N PRO A 30 1.900 9.059 -1.729 1.00 0.00 N ATOM 376 CA PRO A 30 1.682 8.712 -3.132 1.00 0.00 C ATOM 377 C PRO A 30 2.305 7.365 -3.508 1.00 0.00 C ATOM 378 O PRO A 30 1.689 6.543 -4.204 1.00 0.00 O ATOM 379 CB PRO A 30 2.333 9.832 -3.932 1.00 0.00 C ATOM 380 CG PRO A 30 2.876 10.824 -2.956 1.00 0.00 C ATOM 381 CD PRO A 30 2.721 10.267 -1.567 1.00 0.00 C ATOM 0 HA PRO A 30 0.616 8.611 -3.337 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.130 9.439 -4.563 1.00 0.00 H new ATOM 0 HB3 PRO A 30 1.606 10.303 -4.593 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.926 11.026 -3.167 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.345 11.772 -3.045 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.690 10.029 -1.127 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.238 10.986 -0.905 1.00 0.00 H new ATOM 389 N TYR A 31 3.504 7.116 -3.039 1.00 0.00 N ATOM 390 CA TYR A 31 4.159 5.890 -3.386 1.00 0.00 C ATOM 391 C TYR A 31 3.862 4.807 -2.335 1.00 0.00 C ATOM 392 O TYR A 31 3.923 3.609 -2.624 1.00 0.00 O ATOM 393 CB TYR A 31 5.674 6.105 -3.552 1.00 0.00 C ATOM 394 CG TYR A 31 6.055 7.153 -4.603 1.00 0.00 C ATOM 395 CD1 TYR A 31 6.129 8.508 -4.282 1.00 0.00 C ATOM 396 CD2 TYR A 31 6.350 6.783 -5.905 1.00 0.00 C ATOM 397 CE1 TYR A 31 6.487 9.449 -5.227 1.00 0.00 C ATOM 398 CE2 TYR A 31 6.705 7.722 -6.855 1.00 0.00 C ATOM 399 CZ TYR A 31 6.774 9.050 -6.510 1.00 0.00 C ATOM 400 OH TYR A 31 7.147 9.989 -7.459 1.00 0.00 O ATOM 0 H TYR A 31 4.034 7.737 -2.427 1.00 0.00 H new ATOM 0 HA TYR A 31 3.768 5.549 -4.344 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.093 6.403 -2.591 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.136 5.155 -3.820 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.902 8.827 -3.276 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.302 5.741 -6.183 1.00 0.00 H new ATOM 0 HE1 TYR A 31 6.541 10.494 -4.959 1.00 0.00 H new ATOM 0 HE2 TYR A 31 6.927 7.413 -7.866 1.00 0.00 H new ATOM 0 HH TYR A 31 7.316 9.541 -8.314 1.00 0.00 H new ATOM 410 N TYR A 32 3.545 5.209 -1.117 1.00 0.00 N ATOM 411 CA TYR A 32 3.177 4.230 -0.114 1.00 0.00 C ATOM 412 C TYR A 32 1.667 4.208 0.150 1.00 0.00 C ATOM 413 O TYR A 32 1.111 5.147 0.729 1.00 0.00 O ATOM 414 CB TYR A 32 3.951 4.422 1.191 1.00 0.00 C ATOM 415 CG TYR A 32 3.732 3.288 2.170 1.00 0.00 C ATOM 416 CD1 TYR A 32 4.426 2.096 2.030 1.00 0.00 C ATOM 417 CD2 TYR A 32 2.830 3.401 3.222 1.00 0.00 C ATOM 418 CE1 TYR A 32 4.232 1.054 2.904 1.00 0.00 C ATOM 419 CE2 TYR A 32 2.634 2.357 4.103 1.00 0.00 C ATOM 420 CZ TYR A 32 3.335 1.190 3.941 1.00 0.00 C ATOM 421 OH TYR A 32 3.145 0.152 4.819 1.00 0.00 O ATOM 0 H TYR A 32 3.535 6.180 -0.805 1.00 0.00 H new ATOM 0 HA TYR A 32 3.454 3.259 -0.525 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.015 4.505 0.969 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.648 5.361 1.654 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.131 1.985 1.220 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.275 4.318 3.352 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.780 0.132 2.779 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.931 2.459 4.917 1.00 0.00 H new ATOM 0 HH TYR A 32 2.901 0.508 5.699 1.00 0.00 H new ATOM 431 N SER A 33 1.041 3.128 -0.193 1.00 0.00 N ATOM 432 CA SER A 33 -0.358 2.922 0.092 1.00 0.00 C ATOM 433 C SER A 33 -0.440 1.656 0.901 1.00 0.00 C ATOM 434 O SER A 33 0.212 0.681 0.546 1.00 0.00 O ATOM 435 CB SER A 33 -1.144 2.782 -1.209 1.00 0.00 C ATOM 436 OG SER A 33 -0.945 3.911 -2.032 1.00 0.00 O ATOM 0 H SER A 33 1.484 2.351 -0.684 1.00 0.00 H new ATOM 0 HA SER A 33 -0.784 3.764 0.638 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.829 1.881 -1.736 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.205 2.668 -0.989 1.00 0.00 H new ATOM 0 HG SER A 33 -0.920 3.631 -2.971 1.00 0.00 H new ATOM 442 N GLN A 34 -1.202 1.650 1.956 1.00 0.00 N ATOM 443 CA GLN A 34 -1.230 0.514 2.843 1.00 0.00 C ATOM 444 C GLN A 34 -2.649 -0.015 2.939 1.00 0.00 C ATOM 445 O GLN A 34 -3.603 0.763 2.925 1.00 0.00 O ATOM 446 CB GLN A 34 -0.713 0.934 4.215 1.00 0.00 C ATOM 447 CG GLN A 34 -0.426 -0.215 5.157 1.00 0.00 C ATOM 448 CD GLN A 34 0.081 0.241 6.512 1.00 0.00 C ATOM 449 OE1 GLN A 34 -0.274 1.305 7.001 1.00 0.00 O ATOM 450 NE2 GLN A 34 0.934 -0.541 7.107 1.00 0.00 N ATOM 0 H GLN A 34 -1.815 2.419 2.227 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.590 -0.279 2.457 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.200 1.515 4.083 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.446 1.593 4.679 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.335 -0.801 5.294 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.313 -0.875 4.702 1.00 0.00 H new ATOM 0 HE21 GLN A 34 1.209 -1.422 6.671 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.328 -0.274 8.009 1.00 0.00 H new ATOM 459 N CYS A 35 -2.798 -1.316 2.979 1.00 0.00 N ATOM 460 CA CYS A 35 -4.111 -1.890 3.079 1.00 0.00 C ATOM 461 C CYS A 35 -4.519 -1.936 4.530 1.00 0.00 C ATOM 462 O CYS A 35 -3.909 -2.642 5.342 1.00 0.00 O ATOM 463 CB CYS A 35 -4.188 -3.281 2.464 1.00 0.00 C ATOM 464 SG CYS A 35 -5.882 -3.816 2.174 1.00 0.00 S ATOM 0 H CYS A 35 -2.033 -1.989 2.944 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.797 -1.260 2.513 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.642 -3.288 1.521 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.693 -3.994 3.124 1.00 0.00 H new ATOM 469 N LEU A 36 -5.515 -1.193 4.850 1.00 0.00 N ATOM 470 CA LEU A 36 -5.991 -1.054 6.174 1.00 0.00 C ATOM 471 C LEU A 36 -7.406 -1.568 6.229 1.00 0.00 C ATOM 472 O LEU A 36 -8.257 -1.077 5.465 1.00 0.00 O ATOM 473 CB LEU A 36 -5.902 0.411 6.602 1.00 0.00 C ATOM 474 CG LEU A 36 -4.497 1.031 6.535 1.00 0.00 C ATOM 475 CD1 LEU A 36 -4.532 2.504 6.881 1.00 0.00 C ATOM 476 CD2 LEU A 36 -3.534 0.293 7.449 1.00 0.00 C ATOM 477 OXT LEU A 36 -7.681 -2.467 7.024 1.00 0.00 O ATOM 0 H LEU A 36 -6.040 -0.645 4.169 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.382 -1.634 6.867 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.570 0.998 5.972 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.271 0.497 7.624 1.00 0.00 H new ATOM 0 HG LEU A 36 -4.141 0.932 5.509 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.524 2.915 6.825 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.177 3.028 6.176 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.920 2.631 7.892 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.547 0.751 7.383 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.893 0.349 8.477 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.470 -0.751 7.143 1.00 0.00 H new