USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 226 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 -39:sc= -1.26 USER MOD Set 1.2: A 34 GLN : amide:sc= -8.63! C(o=-9.9!,f=-14!) USER MOD Set 2.1: A 24 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 26 GLN : amide:sc= -2.9! C(o=-2.9!,f=-14!) USER MOD Set 3.1: A 2 GLN : amide:sc= -1.32 K(o=-0.56,f=-1.3!) USER MOD Set 3.2: A 13 TYR OH : rot 96:sc= 0.759 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -2.82 K(o=-2.8,f=-0.53) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.348 K(o=0.35,f=-1.3!) USER MOD Single : A 14 SER OG : rot 73:sc= 0.623 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 65:sc= 0.685 USER MOD Single : A 29 ASN : amide:sc= -2.42 K(o=-2.4,f=-11!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0184 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -6.657 4.412 0.162 1.00 0.00 N ATOM 18 CA GLN A 2 -6.015 3.927 -1.090 1.00 0.00 C ATOM 19 C GLN A 2 -6.999 3.007 -1.816 1.00 0.00 C ATOM 20 O GLN A 2 -8.121 2.848 -1.381 1.00 0.00 O ATOM 21 CB GLN A 2 -4.739 3.145 -0.735 1.00 0.00 C ATOM 22 CG GLN A 2 -3.693 3.325 -1.846 1.00 0.00 C ATOM 23 CD GLN A 2 -2.849 4.579 -1.581 1.00 0.00 C ATOM 24 OE1 GLN A 2 -2.711 5.030 -0.462 1.00 0.00 O ATOM 25 NE2 GLN A 2 -2.267 5.168 -2.589 1.00 0.00 N ATOM 0 HA GLN A 2 -5.752 4.768 -1.731 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.338 3.497 0.215 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.972 2.088 -0.610 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -3.048 2.447 -1.894 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -4.189 3.409 -2.813 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.379 4.795 -3.532 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.700 6.002 -2.435 1.00 0.00 H new ATOM 34 N SER A 3 -6.566 2.423 -2.902 1.00 0.00 N ATOM 35 CA SER A 3 -7.473 1.515 -3.664 1.00 0.00 C ATOM 36 C SER A 3 -6.878 0.114 -3.756 1.00 0.00 C ATOM 37 O SER A 3 -5.875 -0.183 -3.138 1.00 0.00 O ATOM 38 CB SER A 3 -7.644 2.069 -5.070 1.00 0.00 C ATOM 39 OG SER A 3 -6.743 3.166 -5.123 1.00 0.00 O ATOM 0 H SER A 3 -5.630 2.534 -3.292 1.00 0.00 H new ATOM 0 HA SER A 3 -8.432 1.457 -3.150 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.405 1.320 -5.825 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.671 2.387 -5.251 1.00 0.00 H new ATOM 0 HG SER A 3 -6.789 3.585 -6.008 1.00 0.00 H new ATOM 45 N HIS A 4 -7.514 -0.720 -4.527 1.00 0.00 N ATOM 46 CA HIS A 4 -7.002 -2.100 -4.686 1.00 0.00 C ATOM 47 C HIS A 4 -5.702 -2.030 -5.511 1.00 0.00 C ATOM 48 O HIS A 4 -5.544 -1.136 -6.320 1.00 0.00 O ATOM 49 CB HIS A 4 -8.077 -2.922 -5.427 1.00 0.00 C ATOM 50 CG HIS A 4 -7.725 -4.419 -5.437 1.00 0.00 C ATOM 51 ND1 HIS A 4 -8.302 -5.276 -6.149 1.00 0.00 N ATOM 52 CD2 HIS A 4 -6.812 -5.133 -4.680 1.00 0.00 C ATOM 53 CE1 HIS A 4 -7.856 -6.444 -5.919 1.00 0.00 C ATOM 54 NE2 HIS A 4 -6.902 -6.448 -4.994 1.00 0.00 N ATOM 0 H HIS A 4 -8.362 -0.504 -5.051 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.791 -2.570 -3.726 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.045 -2.777 -4.947 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.172 -2.561 -6.451 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -6.135 -4.709 -3.954 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -8.212 -7.333 -6.419 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.375 -7.236 -4.618 1.00 0.00 H new ATOM 62 N TYR A 5 -4.796 -2.943 -5.283 1.00 0.00 N ATOM 63 CA TYR A 5 -3.508 -2.900 -6.042 1.00 0.00 C ATOM 64 C TYR A 5 -2.866 -1.517 -5.891 1.00 0.00 C ATOM 65 O TYR A 5 -2.005 -1.143 -6.663 1.00 0.00 O ATOM 66 CB TYR A 5 -3.771 -3.156 -7.535 1.00 0.00 C ATOM 67 CG TYR A 5 -4.085 -4.628 -7.773 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.068 -5.548 -7.873 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.391 -5.056 -7.897 1.00 0.00 C ATOM 70 CE1 TYR A 5 -3.346 -6.882 -8.095 1.00 0.00 C ATOM 71 CE2 TYR A 5 -5.671 -6.389 -8.121 1.00 0.00 C ATOM 72 CZ TYR A 5 -4.652 -7.311 -8.221 1.00 0.00 C ATOM 73 OH TYR A 5 -4.934 -8.643 -8.446 1.00 0.00 O ATOM 0 H TYR A 5 -4.887 -3.708 -4.614 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.843 -3.667 -5.646 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.604 -2.540 -7.875 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.899 -2.864 -8.120 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.042 -5.224 -7.777 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.199 -4.344 -7.818 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.537 -7.594 -8.170 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.697 -6.712 -8.219 1.00 0.00 H new ATOM 0 HH TYR A 5 -5.904 -8.766 -8.507 1.00 0.00 H new ATOM 83 N GLY A 6 -3.303 -0.785 -4.894 1.00 0.00 N ATOM 84 CA GLY A 6 -2.745 0.576 -4.688 1.00 0.00 C ATOM 85 C GLY A 6 -1.546 0.562 -3.726 1.00 0.00 C ATOM 86 O GLY A 6 -1.438 -0.293 -2.871 1.00 0.00 O ATOM 0 H GLY A 6 -4.015 -1.073 -4.223 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.436 0.991 -5.647 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.521 1.231 -4.292 1.00 0.00 H new ATOM 90 N GLN A 7 -0.671 1.522 -3.893 1.00 0.00 N ATOM 91 CA GLN A 7 0.523 1.595 -3.002 1.00 0.00 C ATOM 92 C GLN A 7 0.165 2.266 -1.682 1.00 0.00 C ATOM 93 O GLN A 7 -0.246 3.411 -1.658 1.00 0.00 O ATOM 94 CB GLN A 7 1.612 2.403 -3.679 1.00 0.00 C ATOM 95 CG GLN A 7 2.897 2.198 -2.891 1.00 0.00 C ATOM 96 CD GLN A 7 4.025 2.978 -3.534 1.00 0.00 C ATOM 97 OE1 GLN A 7 3.911 3.482 -4.635 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.134 3.097 -2.880 1.00 0.00 N ATOM 0 H GLN A 7 -0.732 2.252 -4.603 1.00 0.00 H new ATOM 0 HA GLN A 7 0.871 0.581 -2.807 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.741 2.081 -4.712 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.344 3.459 -3.706 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.758 2.525 -1.860 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.149 1.138 -2.858 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.229 2.674 -1.957 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.913 3.614 -3.287 1.00 0.00 H new ATOM 107 N CYS A 8 0.334 1.542 -0.613 1.00 0.00 N ATOM 108 CA CYS A 8 0.020 2.098 0.713 1.00 0.00 C ATOM 109 C CYS A 8 1.291 2.386 1.493 1.00 0.00 C ATOM 110 O CYS A 8 1.283 3.183 2.408 1.00 0.00 O ATOM 111 CB CYS A 8 -0.768 1.058 1.473 1.00 0.00 C ATOM 112 SG CYS A 8 -0.306 -0.670 1.206 1.00 0.00 S ATOM 0 H CYS A 8 0.679 0.582 -0.610 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.539 3.026 0.590 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.677 1.274 2.538 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.820 1.172 1.214 1.00 0.00 H new ATOM 117 N GLY A 9 2.366 1.731 1.126 1.00 0.00 N ATOM 118 CA GLY A 9 3.626 1.967 1.882 1.00 0.00 C ATOM 119 C GLY A 9 4.871 1.801 1.008 1.00 0.00 C ATOM 120 O GLY A 9 4.783 1.696 -0.197 1.00 0.00 O ATOM 0 H GLY A 9 2.423 1.063 0.358 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.612 2.973 2.302 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.679 1.273 2.720 1.00 0.00 H new ATOM 124 N GLY A 10 6.005 1.782 1.657 1.00 0.00 N ATOM 125 CA GLY A 10 7.284 1.648 0.923 1.00 0.00 C ATOM 126 C GLY A 10 8.083 2.952 1.031 1.00 0.00 C ATOM 127 O GLY A 10 7.519 4.025 1.031 1.00 0.00 O ATOM 0 H GLY A 10 6.094 1.854 2.671 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.864 0.820 1.332 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.090 1.415 -0.124 1.00 0.00 H new ATOM 131 N ILE A 11 9.374 2.838 1.135 1.00 0.00 N ATOM 132 CA ILE A 11 10.191 4.076 1.250 1.00 0.00 C ATOM 133 C ILE A 11 9.885 5.014 0.084 1.00 0.00 C ATOM 134 O ILE A 11 9.469 4.582 -0.975 1.00 0.00 O ATOM 135 CB ILE A 11 11.668 3.703 1.268 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.927 2.867 2.533 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.512 4.988 1.303 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.370 2.366 2.547 1.00 0.00 C ATOM 0 H ILE A 11 9.893 1.960 1.146 1.00 0.00 H new ATOM 0 HA ILE A 11 9.945 4.594 2.177 1.00 0.00 H new ATOM 0 HB ILE A 11 11.937 3.131 0.380 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.734 3.469 3.421 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.240 2.021 2.566 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.570 4.728 1.316 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.297 5.589 0.419 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.268 5.559 2.199 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.541 1.776 3.447 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.549 1.747 1.668 1.00 0.00 H new ATOM 0 HD13 ILE A 11 14.051 3.217 2.536 1.00 0.00 H new ATOM 150 N GLY A 12 10.098 6.283 0.301 1.00 0.00 N ATOM 151 CA GLY A 12 9.788 7.262 -0.762 1.00 0.00 C ATOM 152 C GLY A 12 8.290 7.592 -0.731 1.00 0.00 C ATOM 153 O GLY A 12 7.832 8.523 -1.368 1.00 0.00 O ATOM 0 H GLY A 12 10.471 6.676 1.165 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.374 8.169 -0.618 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.062 6.857 -1.736 1.00 0.00 H new ATOM 157 N TYR A 13 7.565 6.803 0.021 1.00 0.00 N ATOM 158 CA TYR A 13 6.098 7.016 0.145 1.00 0.00 C ATOM 159 C TYR A 13 5.785 7.847 1.394 1.00 0.00 C ATOM 160 O TYR A 13 6.250 7.543 2.475 1.00 0.00 O ATOM 161 CB TYR A 13 5.434 5.644 0.278 1.00 0.00 C ATOM 162 CG TYR A 13 3.946 5.730 -0.066 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.530 5.658 -1.378 1.00 0.00 C ATOM 164 CD2 TYR A 13 2.996 5.877 0.931 1.00 0.00 C ATOM 165 CE1 TYR A 13 2.187 5.727 -1.691 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.659 5.944 0.616 1.00 0.00 C ATOM 167 CZ TYR A 13 1.243 5.869 -0.695 1.00 0.00 C ATOM 168 OH TYR A 13 -0.101 5.919 -1.004 1.00 0.00 O ATOM 0 H TYR A 13 7.932 6.016 0.556 1.00 0.00 H new ATOM 0 HA TYR A 13 5.726 7.548 -0.730 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.925 4.931 -0.384 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.557 5.272 1.295 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.259 5.547 -2.167 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.307 5.939 1.963 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.873 5.669 -2.723 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.929 6.056 1.404 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.493 5.026 -0.906 1.00 0.00 H new ATOM 178 N SER A 14 5.008 8.881 1.217 1.00 0.00 N ATOM 179 CA SER A 14 4.642 9.740 2.381 1.00 0.00 C ATOM 180 C SER A 14 3.162 10.106 2.304 1.00 0.00 C ATOM 181 O SER A 14 2.803 11.267 2.271 1.00 0.00 O ATOM 182 CB SER A 14 5.486 11.015 2.351 1.00 0.00 C ATOM 183 OG SER A 14 5.114 11.650 1.139 1.00 0.00 O ATOM 0 H SER A 14 4.612 9.168 0.322 1.00 0.00 H new ATOM 0 HA SER A 14 4.830 9.197 3.308 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.279 11.650 3.213 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.552 10.788 2.371 1.00 0.00 H new ATOM 0 HG SER A 14 4.214 12.028 1.230 1.00 0.00 H new ATOM 189 N GLY A 15 2.338 9.096 2.276 1.00 0.00 N ATOM 190 CA GLY A 15 0.877 9.327 2.194 1.00 0.00 C ATOM 191 C GLY A 15 0.132 8.346 3.110 1.00 0.00 C ATOM 192 O GLY A 15 0.745 7.563 3.807 1.00 0.00 O ATOM 0 H GLY A 15 2.620 8.116 2.307 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.647 10.352 2.484 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.539 9.203 1.165 1.00 0.00 H new ATOM 196 N PRO A 16 -1.181 8.407 3.090 1.00 0.00 N ATOM 197 CA PRO A 16 -1.980 7.512 3.910 1.00 0.00 C ATOM 198 C PRO A 16 -1.607 6.074 3.608 1.00 0.00 C ATOM 199 O PRO A 16 -1.087 5.784 2.552 1.00 0.00 O ATOM 200 CB PRO A 16 -3.434 7.792 3.521 1.00 0.00 C ATOM 201 CG PRO A 16 -3.420 9.012 2.563 1.00 0.00 C ATOM 202 CD PRO A 16 -1.947 9.339 2.253 1.00 0.00 C ATOM 0 HA PRO A 16 -1.819 7.669 4.977 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.877 6.924 3.033 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.036 8.003 4.405 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.964 8.786 1.646 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.914 9.867 3.024 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.723 9.199 1.195 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.711 10.375 2.494 1.00 0.00 H new ATOM 210 N THR A 17 -1.880 5.206 4.534 1.00 0.00 N ATOM 211 CA THR A 17 -1.506 3.769 4.329 1.00 0.00 C ATOM 212 C THR A 17 -2.672 2.835 4.654 1.00 0.00 C ATOM 213 O THR A 17 -2.467 1.691 5.008 1.00 0.00 O ATOM 214 CB THR A 17 -0.316 3.434 5.245 1.00 0.00 C ATOM 215 OG1 THR A 17 -0.749 3.798 6.551 1.00 0.00 O ATOM 216 CG2 THR A 17 0.895 4.330 4.955 1.00 0.00 C ATOM 0 H THR A 17 -2.341 5.418 5.419 1.00 0.00 H new ATOM 0 HA THR A 17 -1.241 3.625 3.282 1.00 0.00 H new ATOM 0 HB THR A 17 -0.031 2.390 5.113 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.036 3.610 7.196 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.714 4.062 5.622 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.210 4.192 3.921 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.623 5.373 5.116 1.00 0.00 H new ATOM 224 N VAL A 18 -3.869 3.342 4.522 1.00 0.00 N ATOM 225 CA VAL A 18 -5.070 2.493 4.800 1.00 0.00 C ATOM 226 C VAL A 18 -5.728 2.086 3.473 1.00 0.00 C ATOM 227 O VAL A 18 -6.221 2.923 2.740 1.00 0.00 O ATOM 228 CB VAL A 18 -6.064 3.301 5.643 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.177 2.378 6.147 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.330 3.900 6.848 1.00 0.00 C ATOM 0 H VAL A 18 -4.069 4.300 4.236 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.773 1.595 5.341 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.495 4.096 5.034 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.883 2.953 6.746 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.697 1.937 5.297 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.744 1.586 6.758 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.031 4.476 7.452 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.906 3.097 7.451 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.530 4.553 6.499 1.00 0.00 H new ATOM 240 N CYS A 19 -5.720 0.806 3.185 1.00 0.00 N ATOM 241 CA CYS A 19 -6.332 0.341 1.903 1.00 0.00 C ATOM 242 C CYS A 19 -7.858 0.401 1.977 1.00 0.00 C ATOM 243 O CYS A 19 -8.430 0.454 3.047 1.00 0.00 O ATOM 244 CB CYS A 19 -5.904 -1.088 1.620 1.00 0.00 C ATOM 245 SG CYS A 19 -4.174 -1.547 1.925 1.00 0.00 S ATOM 0 H CYS A 19 -5.322 0.074 3.773 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.991 0.998 1.103 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.533 -1.748 2.218 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.124 -1.300 0.574 1.00 0.00 H new ATOM 250 N ALA A 20 -8.484 0.390 0.829 1.00 0.00 N ATOM 251 CA ALA A 20 -9.975 0.441 0.800 1.00 0.00 C ATOM 252 C ALA A 20 -10.563 -0.763 1.546 1.00 0.00 C ATOM 253 O ALA A 20 -9.848 -1.671 1.920 1.00 0.00 O ATOM 254 CB ALA A 20 -10.438 0.418 -0.661 1.00 0.00 C ATOM 0 H ALA A 20 -8.031 0.348 -0.084 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.318 1.353 1.289 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.527 0.455 -0.698 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.028 1.280 -1.186 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.089 -0.498 -1.139 1.00 0.00 H new ATOM 260 N SER A 21 -11.855 -0.744 1.748 1.00 0.00 N ATOM 261 CA SER A 21 -12.500 -1.875 2.479 1.00 0.00 C ATOM 262 C SER A 21 -12.357 -3.185 1.699 1.00 0.00 C ATOM 263 O SER A 21 -12.454 -3.206 0.488 1.00 0.00 O ATOM 264 CB SER A 21 -13.986 -1.563 2.663 1.00 0.00 C ATOM 265 OG SER A 21 -14.004 -0.467 3.565 1.00 0.00 O ATOM 0 H SER A 21 -12.486 -0.003 1.442 1.00 0.00 H new ATOM 0 HA SER A 21 -12.009 -1.992 3.445 1.00 0.00 H new ATOM 0 HB2 SER A 21 -14.459 -1.306 1.715 1.00 0.00 H new ATOM 0 HB3 SER A 21 -14.526 -2.420 3.067 1.00 0.00 H new ATOM 0 HG SER A 21 -14.931 -0.200 3.737 1.00 0.00 H new ATOM 271 N GLY A 22 -12.133 -4.254 2.417 1.00 0.00 N ATOM 272 CA GLY A 22 -11.989 -5.572 1.748 1.00 0.00 C ATOM 273 C GLY A 22 -10.539 -5.828 1.310 1.00 0.00 C ATOM 274 O GLY A 22 -10.219 -6.902 0.841 1.00 0.00 O ATOM 0 H GLY A 22 -12.044 -4.268 3.433 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.310 -6.362 2.427 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.645 -5.613 0.879 1.00 0.00 H new ATOM 278 N THR A 23 -9.699 -4.835 1.476 1.00 0.00 N ATOM 279 CA THR A 23 -8.268 -4.993 1.078 1.00 0.00 C ATOM 280 C THR A 23 -7.334 -4.703 2.252 1.00 0.00 C ATOM 281 O THR A 23 -7.734 -4.134 3.250 1.00 0.00 O ATOM 282 CB THR A 23 -7.974 -4.011 -0.054 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.906 -2.950 0.135 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.326 -4.623 -1.395 1.00 0.00 C ATOM 0 H THR A 23 -9.943 -3.926 1.869 1.00 0.00 H new ATOM 0 HA THR A 23 -8.099 -6.021 0.757 1.00 0.00 H new ATOM 0 HB THR A 23 -6.924 -3.717 -0.043 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.714 -2.492 0.980 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.110 -3.908 -2.189 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.736 -5.526 -1.549 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.386 -4.875 -1.413 1.00 0.00 H new ATOM 292 N THR A 24 -6.103 -5.102 2.097 1.00 0.00 N ATOM 293 CA THR A 24 -5.103 -4.871 3.179 1.00 0.00 C ATOM 294 C THR A 24 -3.763 -4.472 2.574 1.00 0.00 C ATOM 295 O THR A 24 -3.518 -4.707 1.416 1.00 0.00 O ATOM 296 CB THR A 24 -4.933 -6.150 3.989 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.345 -7.197 3.114 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.905 -6.191 5.160 1.00 0.00 C ATOM 0 H THR A 24 -5.745 -5.578 1.269 1.00 0.00 H new ATOM 0 HA THR A 24 -5.455 -4.068 3.827 1.00 0.00 H new ATOM 0 HB THR A 24 -3.911 -6.227 4.359 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.260 -8.059 3.572 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.761 -7.115 5.720 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.723 -5.338 5.814 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.928 -6.149 4.785 1.00 0.00 H new ATOM 306 N CYS A 25 -2.915 -3.898 3.380 1.00 0.00 N ATOM 307 CA CYS A 25 -1.592 -3.444 2.853 1.00 0.00 C ATOM 308 C CYS A 25 -0.512 -4.528 2.965 1.00 0.00 C ATOM 309 O CYS A 25 -0.111 -4.899 4.051 1.00 0.00 O ATOM 310 CB CYS A 25 -1.147 -2.220 3.652 1.00 0.00 C ATOM 311 SG CYS A 25 0.282 -1.305 3.028 1.00 0.00 S ATOM 0 H CYS A 25 -3.075 -3.723 4.372 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.715 -3.211 1.795 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.990 -1.531 3.713 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.925 -2.542 4.669 1.00 0.00 H new ATOM 316 N GLN A 26 -0.063 -5.010 1.824 1.00 0.00 N ATOM 317 CA GLN A 26 1.022 -6.045 1.824 1.00 0.00 C ATOM 318 C GLN A 26 2.352 -5.410 1.392 1.00 0.00 C ATOM 319 O GLN A 26 2.447 -4.794 0.339 1.00 0.00 O ATOM 320 CB GLN A 26 0.661 -7.180 0.852 1.00 0.00 C ATOM 321 CG GLN A 26 -0.559 -7.953 1.377 1.00 0.00 C ATOM 322 CD GLN A 26 -1.839 -7.213 1.002 1.00 0.00 C ATOM 323 OE1 GLN A 26 -1.807 -6.094 0.533 1.00 0.00 O ATOM 324 NE2 GLN A 26 -2.988 -7.803 1.194 1.00 0.00 N ATOM 0 H GLN A 26 -0.399 -4.733 0.902 1.00 0.00 H new ATOM 0 HA GLN A 26 1.124 -6.448 2.832 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.445 -6.770 -0.135 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.509 -7.856 0.738 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.573 -8.958 0.956 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.494 -8.061 2.460 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.019 -8.743 1.588 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.855 -7.324 0.950 1.00 0.00 H new ATOM 333 N VAL A 27 3.351 -5.578 2.221 1.00 0.00 N ATOM 334 CA VAL A 27 4.689 -4.996 1.906 1.00 0.00 C ATOM 335 C VAL A 27 5.381 -5.804 0.803 1.00 0.00 C ATOM 336 O VAL A 27 5.531 -7.005 0.915 1.00 0.00 O ATOM 337 CB VAL A 27 5.538 -5.041 3.188 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.864 -4.296 2.975 1.00 0.00 C ATOM 339 CG2 VAL A 27 4.762 -4.361 4.317 1.00 0.00 C ATOM 0 H VAL A 27 3.297 -6.092 3.100 1.00 0.00 H new ATOM 0 HA VAL A 27 4.573 -3.971 1.554 1.00 0.00 H new ATOM 0 HB VAL A 27 5.750 -6.080 3.441 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.455 -4.336 3.890 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.419 -4.767 2.164 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.660 -3.256 2.720 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.354 -4.386 5.232 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.558 -3.325 4.046 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.821 -4.886 4.479 1.00 0.00 H new ATOM 349 N LEU A 28 5.796 -5.130 -0.245 1.00 0.00 N ATOM 350 CA LEU A 28 6.479 -5.866 -1.346 1.00 0.00 C ATOM 351 C LEU A 28 7.974 -5.922 -1.075 1.00 0.00 C ATOM 352 O LEU A 28 8.565 -6.979 -0.989 1.00 0.00 O ATOM 353 CB LEU A 28 6.308 -5.129 -2.686 1.00 0.00 C ATOM 354 CG LEU A 28 6.452 -6.177 -3.822 1.00 0.00 C ATOM 355 CD1 LEU A 28 5.090 -6.827 -4.092 1.00 0.00 C ATOM 356 CD2 LEU A 28 6.929 -5.530 -5.123 1.00 0.00 C ATOM 0 H LEU A 28 5.693 -4.124 -0.381 1.00 0.00 H new ATOM 0 HA LEU A 28 6.039 -6.862 -1.395 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.333 -4.644 -2.734 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.059 -4.346 -2.790 1.00 0.00 H new ATOM 0 HG LEU A 28 7.185 -6.916 -3.499 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.190 -7.563 -4.890 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.736 -7.319 -3.186 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.375 -6.061 -4.392 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.019 -6.292 -5.897 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.209 -4.775 -5.439 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.899 -5.061 -4.962 1.00 0.00 H new ATOM 368 N ASN A 29 8.548 -4.760 -0.949 1.00 0.00 N ATOM 369 CA ASN A 29 10.006 -4.668 -0.735 1.00 0.00 C ATOM 370 C ASN A 29 10.326 -3.315 -0.021 1.00 0.00 C ATOM 371 O ASN A 29 9.425 -2.542 0.236 1.00 0.00 O ATOM 372 CB ASN A 29 10.644 -4.771 -2.130 1.00 0.00 C ATOM 373 CG ASN A 29 10.654 -3.400 -2.804 1.00 0.00 C ATOM 374 OD1 ASN A 29 11.521 -2.584 -2.568 1.00 0.00 O ATOM 375 ND2 ASN A 29 9.698 -3.100 -3.654 1.00 0.00 N ATOM 0 H ASN A 29 8.060 -3.865 -0.986 1.00 0.00 H new ATOM 0 HA ASN A 29 10.401 -5.458 -0.096 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.662 -5.151 -2.046 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.088 -5.482 -2.741 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.689 -2.187 -4.110 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.965 -3.780 -3.858 1.00 0.00 H new ATOM 382 N PRO A 30 11.596 -3.047 0.292 1.00 0.00 N ATOM 383 CA PRO A 30 11.955 -1.816 1.022 1.00 0.00 C ATOM 384 C PRO A 30 11.730 -0.540 0.199 1.00 0.00 C ATOM 385 O PRO A 30 12.341 0.475 0.460 1.00 0.00 O ATOM 386 CB PRO A 30 13.456 -1.971 1.335 1.00 0.00 C ATOM 387 CG PRO A 30 13.887 -3.379 0.831 1.00 0.00 C ATOM 388 CD PRO A 30 12.739 -3.914 -0.036 1.00 0.00 C ATOM 0 HA PRO A 30 11.330 -1.705 1.908 1.00 0.00 H new ATOM 0 HB2 PRO A 30 14.035 -1.191 0.840 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.638 -1.873 2.405 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.810 -3.317 0.254 1.00 0.00 H new ATOM 0 HG3 PRO A 30 14.080 -4.047 1.670 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.985 -3.862 -1.097 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.523 -4.958 0.191 1.00 0.00 H new ATOM 396 N TYR A 31 10.866 -0.609 -0.770 1.00 0.00 N ATOM 397 CA TYR A 31 10.589 0.611 -1.580 1.00 0.00 C ATOM 398 C TYR A 31 9.192 0.553 -2.202 1.00 0.00 C ATOM 399 O TYR A 31 8.894 1.302 -3.113 1.00 0.00 O ATOM 400 CB TYR A 31 11.613 0.684 -2.705 1.00 0.00 C ATOM 401 CG TYR A 31 12.986 1.017 -2.130 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.325 2.319 -1.817 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.909 0.017 -1.919 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.570 2.614 -1.302 1.00 0.00 C ATOM 405 CE2 TYR A 31 15.157 0.312 -1.404 1.00 0.00 C ATOM 406 CZ TYR A 31 15.497 1.614 -1.092 1.00 0.00 C ATOM 407 OH TYR A 31 16.746 1.910 -0.584 1.00 0.00 O ATOM 0 H TYR A 31 10.344 -1.444 -1.036 1.00 0.00 H new ATOM 0 HA TYR A 31 10.648 1.484 -0.930 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.652 -0.267 -3.237 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.318 1.443 -3.430 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.610 3.112 -1.977 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.656 -1.005 -2.158 1.00 0.00 H new ATOM 0 HE1 TYR A 31 14.821 3.636 -1.061 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.872 -0.482 -1.244 1.00 0.00 H new ATOM 0 HH TYR A 31 17.269 1.085 -0.500 1.00 0.00 H new ATOM 417 N TYR A 32 8.354 -0.321 -1.702 1.00 0.00 N ATOM 418 CA TYR A 32 6.989 -0.425 -2.301 1.00 0.00 C ATOM 419 C TYR A 32 6.102 -1.392 -1.523 1.00 0.00 C ATOM 420 O TYR A 32 6.516 -2.485 -1.186 1.00 0.00 O ATOM 421 CB TYR A 32 7.154 -0.982 -3.707 1.00 0.00 C ATOM 422 CG TYR A 32 5.800 -1.198 -4.371 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.977 -0.147 -4.716 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.402 -2.456 -4.634 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.759 -0.399 -5.320 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.219 -2.723 -5.217 1.00 0.00 C ATOM 427 CZ TYR A 32 3.368 -1.700 -5.576 1.00 0.00 C ATOM 428 OH TYR A 32 2.156 -1.969 -6.180 1.00 0.00 O ATOM 0 H TYR A 32 8.549 -0.952 -0.925 1.00 0.00 H new ATOM 0 HA TYR A 32 6.523 0.560 -2.287 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.751 -0.295 -4.306 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.698 -1.926 -3.667 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.283 0.869 -4.515 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.052 -3.277 -4.369 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.112 0.422 -5.592 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.934 -3.748 -5.405 1.00 0.00 H new ATOM 0 HH TYR A 32 1.475 -1.356 -5.833 1.00 0.00 H new ATOM 438 N SER A 33 4.897 -0.970 -1.256 1.00 0.00 N ATOM 439 CA SER A 33 3.938 -1.861 -0.546 1.00 0.00 C ATOM 440 C SER A 33 2.577 -1.776 -1.219 1.00 0.00 C ATOM 441 O SER A 33 1.913 -0.748 -1.169 1.00 0.00 O ATOM 442 CB SER A 33 3.801 -1.439 0.890 1.00 0.00 C ATOM 443 OG SER A 33 5.123 -1.507 1.404 1.00 0.00 O ATOM 0 H SER A 33 4.536 -0.048 -1.499 1.00 0.00 H new ATOM 0 HA SER A 33 4.312 -2.884 -0.585 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.394 -0.431 0.971 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.128 -2.100 1.436 1.00 0.00 H new ATOM 0 HG SER A 33 5.121 -1.242 2.348 1.00 0.00 H new ATOM 449 N GLN A 34 2.194 -2.874 -1.812 1.00 0.00 N ATOM 450 CA GLN A 34 0.888 -2.934 -2.564 1.00 0.00 C ATOM 451 C GLN A 34 -0.291 -3.359 -1.658 1.00 0.00 C ATOM 452 O GLN A 34 -0.104 -4.039 -0.670 1.00 0.00 O ATOM 453 CB GLN A 34 1.079 -3.976 -3.693 1.00 0.00 C ATOM 454 CG GLN A 34 -0.188 -4.123 -4.561 1.00 0.00 C ATOM 455 CD GLN A 34 -0.338 -2.918 -5.480 1.00 0.00 C ATOM 456 OE1 GLN A 34 -0.395 -1.784 -5.046 1.00 0.00 O ATOM 457 NE2 GLN A 34 -0.409 -3.124 -6.762 1.00 0.00 N ATOM 0 H GLN A 34 2.728 -3.743 -1.813 1.00 0.00 H new ATOM 0 HA GLN A 34 0.641 -1.945 -2.951 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.918 -3.679 -4.323 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.334 -4.942 -3.256 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.128 -5.036 -5.153 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.067 -4.214 -3.922 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.361 -4.074 -7.129 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -0.512 -2.335 -7.400 1.00 0.00 H new ATOM 466 N CYS A 35 -1.494 -2.936 -2.034 1.00 0.00 N ATOM 467 CA CYS A 35 -2.711 -3.317 -1.238 1.00 0.00 C ATOM 468 C CYS A 35 -3.533 -4.369 -1.998 1.00 0.00 C ATOM 469 O CYS A 35 -4.096 -4.069 -3.032 1.00 0.00 O ATOM 470 CB CYS A 35 -3.603 -2.082 -1.029 1.00 0.00 C ATOM 471 SG CYS A 35 -3.164 -0.915 0.284 1.00 0.00 S ATOM 0 H CYS A 35 -1.675 -2.351 -2.849 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.381 -3.718 -0.280 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.631 -1.530 -1.968 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.617 -2.433 -0.836 1.00 0.00 H new ATOM 476 N LEU A 36 -3.613 -5.568 -1.453 1.00 0.00 N ATOM 477 CA LEU A 36 -4.396 -6.652 -2.139 1.00 0.00 C ATOM 478 C LEU A 36 -5.538 -7.116 -1.237 1.00 0.00 C ATOM 479 O LEU A 36 -5.548 -6.672 -0.102 1.00 0.00 O ATOM 480 CB LEU A 36 -3.491 -7.857 -2.436 1.00 0.00 C ATOM 481 CG LEU A 36 -2.416 -7.546 -3.529 1.00 0.00 C ATOM 482 CD1 LEU A 36 -2.950 -6.648 -4.669 1.00 0.00 C ATOM 483 CD2 LEU A 36 -1.204 -6.878 -2.878 1.00 0.00 C ATOM 484 OXT LEU A 36 -6.336 -7.893 -1.734 1.00 0.00 O ATOM 0 H LEU A 36 -3.174 -5.839 -0.573 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.792 -6.251 -3.072 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.992 -8.167 -1.518 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -4.105 -8.696 -2.764 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.137 -8.498 -3.979 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.156 -6.470 -5.394 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.786 -7.144 -5.161 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.285 -5.696 -4.256 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.455 -6.661 -3.640 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.514 -5.949 -2.399 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.778 -7.547 -2.130 1.00 0.00 H new