USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 136 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 21 GLN :FLIP amide:sc= -1.38 F(o=-2.8!,f=-2.1) USER MOD Set 1.2: A 25 GLN :FLIP amide:sc= -0.759 F(o=-2.8,f=-2.1) USER MOD Set 2.1: A 18 GLN : amide:sc= -3.01 K(o=-4.6,f=-9.6!) USER MOD Set 2.2: A 20 SER OG : rot 171:sc= -1.64 USER MOD Single : A 3 SER OG : rot -54:sc= 1.15 USER MOD Single : A 4 SER OG : rot -43:sc= 0.0205 USER MOD Single : A 7 GLN : amide:sc= -4.67! C(o=-4.7!,f=-8!) USER MOD Single : A 10 SER OG : rot -48:sc= 0.384 USER MOD Single : A 12 SER OG : rot 180:sc= 0.179 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.32 K(o=-0.32,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 21 N SER A 3 -1.039 -7.466 -3.184 1.00 0.00 N ATOM 22 CA SER A 3 -1.128 -6.541 -2.059 1.00 0.00 C ATOM 23 C SER A 3 -0.365 -7.083 -0.857 1.00 0.00 C ATOM 24 O SER A 3 -0.883 -7.884 -0.079 1.00 0.00 O ATOM 25 CB SER A 3 -2.587 -6.280 -1.701 1.00 0.00 C ATOM 26 OG SER A 3 -2.843 -6.494 -0.322 1.00 0.00 O ATOM 0 HA SER A 3 -0.672 -5.595 -2.351 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.846 -5.254 -1.963 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.228 -6.932 -2.294 1.00 0.00 H new ATOM 0 HG SER A 3 -2.542 -7.392 -0.069 1.00 0.00 H new ATOM 32 N SER A 4 0.874 -6.640 -0.725 1.00 0.00 N ATOM 33 CA SER A 4 1.732 -7.088 0.393 1.00 0.00 C ATOM 34 C SER A 4 1.404 -6.366 1.691 1.00 0.00 C ATOM 35 O SER A 4 1.852 -6.762 2.768 1.00 0.00 O ATOM 36 CB SER A 4 3.227 -6.904 0.093 1.00 0.00 C ATOM 37 OG SER A 4 4.009 -7.800 0.863 1.00 0.00 O ATOM 0 H SER A 4 1.317 -5.978 -1.362 1.00 0.00 H new ATOM 0 HA SER A 4 1.522 -8.151 0.509 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.413 -7.072 -0.968 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.522 -5.878 0.310 1.00 0.00 H new ATOM 0 HG SER A 4 3.665 -7.829 1.780 1.00 0.00 H new ATOM 43 N CYS A 5 0.613 -5.326 1.583 1.00 0.00 N ATOM 44 CA CYS A 5 0.197 -4.553 2.732 1.00 0.00 C ATOM 45 C CYS A 5 -1.304 -4.761 2.966 1.00 0.00 C ATOM 46 O CYS A 5 -2.110 -4.554 2.056 1.00 0.00 O ATOM 47 CB CYS A 5 0.505 -3.061 2.508 1.00 0.00 C ATOM 48 SG CYS A 5 2.234 -2.584 2.810 1.00 0.00 S ATOM 0 H CYS A 5 0.238 -4.990 0.696 1.00 0.00 H new ATOM 0 HA CYS A 5 0.746 -4.887 3.612 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.245 -2.801 1.482 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.139 -2.470 3.159 1.00 0.00 H new ATOM 53 N PRO A 6 -1.704 -5.221 4.166 1.00 0.00 N ATOM 54 CA PRO A 6 -3.120 -5.510 4.476 1.00 0.00 C ATOM 55 C PRO A 6 -4.018 -4.285 4.735 1.00 0.00 C ATOM 56 O PRO A 6 -5.241 -4.418 4.769 1.00 0.00 O ATOM 57 CB PRO A 6 -3.020 -6.359 5.744 1.00 0.00 C ATOM 58 CG PRO A 6 -1.760 -5.906 6.398 1.00 0.00 C ATOM 59 CD PRO A 6 -0.807 -5.595 5.279 1.00 0.00 C ATOM 0 HA PRO A 6 -3.599 -5.984 3.619 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.882 -6.205 6.394 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.984 -7.423 5.508 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.935 -5.027 7.018 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.358 -6.681 7.050 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.130 -4.782 5.541 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.188 -6.456 5.026 1.00 0.00 H new ATOM 67 N GLN A 7 -3.432 -3.107 4.923 1.00 0.00 N ATOM 68 CA GLN A 7 -4.187 -1.903 5.179 1.00 0.00 C ATOM 69 C GLN A 7 -4.879 -1.419 3.918 1.00 0.00 C ATOM 70 O GLN A 7 -5.934 -0.787 3.975 1.00 0.00 O ATOM 71 CB GLN A 7 -3.242 -0.800 5.660 1.00 0.00 C ATOM 72 CG GLN A 7 -2.563 -1.026 7.006 1.00 0.00 C ATOM 73 CD GLN A 7 -2.717 -2.429 7.571 1.00 0.00 C ATOM 74 OE1 GLN A 7 -3.806 -3.004 7.569 1.00 0.00 O ATOM 75 NE2 GLN A 7 -1.618 -2.980 8.073 1.00 0.00 N ATOM 0 H GLN A 7 -2.422 -2.969 4.901 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.936 -2.128 5.938 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.467 -0.662 4.906 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.805 0.132 5.714 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.500 -0.806 6.902 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.967 -0.314 7.725 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.736 -2.468 8.054 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -1.656 -3.916 8.478 1.00 0.00 H new ATOM 84 N PHE A 8 -4.255 -1.689 2.781 1.00 0.00 N ATOM 85 CA PHE A 8 -4.780 -1.252 1.507 1.00 0.00 C ATOM 86 C PHE A 8 -4.585 -2.354 0.449 1.00 0.00 C ATOM 87 O PHE A 8 -3.457 -2.797 0.237 1.00 0.00 O ATOM 88 CB PHE A 8 -3.988 -0.001 1.118 1.00 0.00 C ATOM 89 CG PHE A 8 -3.635 0.877 2.286 1.00 0.00 C ATOM 90 CD1 PHE A 8 -4.522 1.830 2.760 1.00 0.00 C ATOM 91 CD2 PHE A 8 -2.412 0.734 2.926 1.00 0.00 C ATOM 92 CE1 PHE A 8 -4.194 2.610 3.839 1.00 0.00 C ATOM 93 CE2 PHE A 8 -2.088 1.517 4.009 1.00 0.00 C ATOM 94 CZ PHE A 8 -2.979 2.455 4.469 1.00 0.00 C ATOM 0 H PHE A 8 -3.381 -2.211 2.720 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.847 -1.039 1.570 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.071 -0.305 0.613 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.570 0.579 0.402 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.479 1.959 2.276 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.706 -0.001 2.569 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -4.893 3.351 4.197 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -1.133 1.394 4.498 1.00 0.00 H new ATOM 0 HZ PHE A 8 -2.728 3.069 5.321 1.00 0.00 H new ATOM 104 N PRO A 9 -5.660 -2.840 -0.223 1.00 0.00 N ATOM 105 CA PRO A 9 -5.520 -3.910 -1.224 1.00 0.00 C ATOM 106 C PRO A 9 -5.086 -3.437 -2.611 1.00 0.00 C ATOM 107 O PRO A 9 -4.784 -4.247 -3.487 1.00 0.00 O ATOM 108 CB PRO A 9 -6.923 -4.508 -1.284 1.00 0.00 C ATOM 109 CG PRO A 9 -7.840 -3.374 -0.959 1.00 0.00 C ATOM 110 CD PRO A 9 -7.081 -2.454 -0.028 1.00 0.00 C ATOM 0 HA PRO A 9 -4.732 -4.606 -0.936 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.136 -4.917 -2.272 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.035 -5.324 -0.570 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.139 -2.847 -1.865 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.752 -3.737 -0.485 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.248 -1.406 -0.278 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.393 -2.588 1.008 1.00 0.00 H new ATOM 118 N SER A 10 -5.085 -2.138 -2.806 1.00 0.00 N ATOM 119 CA SER A 10 -4.722 -1.541 -4.094 1.00 0.00 C ATOM 120 C SER A 10 -3.356 -0.844 -4.076 1.00 0.00 C ATOM 121 O SER A 10 -3.037 -0.097 -5.003 1.00 0.00 O ATOM 122 CB SER A 10 -5.798 -0.547 -4.537 1.00 0.00 C ATOM 123 OG SER A 10 -5.687 -0.256 -5.919 1.00 0.00 O ATOM 0 H SER A 10 -5.333 -1.459 -2.087 1.00 0.00 H new ATOM 0 HA SER A 10 -4.651 -2.364 -4.805 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.785 -0.958 -4.327 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.707 0.373 -3.960 1.00 0.00 H new ATOM 0 HG SER A 10 -4.755 -0.041 -6.134 1.00 0.00 H new ATOM 129 N CYS A 11 -2.566 -1.036 -3.022 1.00 0.00 N ATOM 130 CA CYS A 11 -1.282 -0.366 -2.918 1.00 0.00 C ATOM 131 C CYS A 11 -0.335 -0.770 -4.041 1.00 0.00 C ATOM 132 O CYS A 11 0.107 -1.918 -4.104 1.00 0.00 O ATOM 133 CB CYS A 11 -0.621 -0.684 -1.578 1.00 0.00 C ATOM 134 SG CYS A 11 0.822 0.366 -1.231 1.00 0.00 S ATOM 0 H CYS A 11 -2.794 -1.646 -2.237 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.477 0.704 -2.996 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.353 -0.561 -0.780 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.313 -1.730 -1.570 1.00 0.00 H new ATOM 139 N SER A 12 0.013 0.184 -4.906 1.00 0.00 N ATOM 140 CA SER A 12 0.948 -0.086 -5.986 1.00 0.00 C ATOM 141 C SER A 12 2.216 -0.674 -5.413 1.00 0.00 C ATOM 142 O SER A 12 2.639 -0.270 -4.329 1.00 0.00 O ATOM 143 CB SER A 12 1.277 1.197 -6.744 1.00 0.00 C ATOM 144 OG SER A 12 2.507 1.085 -7.438 1.00 0.00 O ATOM 0 H SER A 12 -0.338 1.141 -4.876 1.00 0.00 H new ATOM 0 HA SER A 12 0.491 -0.792 -6.679 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.477 1.419 -7.451 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.326 2.032 -6.045 1.00 0.00 H new ATOM 0 HG SER A 12 2.691 1.921 -7.915 1.00 0.00 H new ATOM 150 N PRO A 13 2.866 -1.625 -6.105 1.00 0.00 N ATOM 151 CA PRO A 13 4.093 -2.197 -5.585 1.00 0.00 C ATOM 152 C PRO A 13 5.040 -1.086 -5.139 1.00 0.00 C ATOM 153 O PRO A 13 5.835 -1.258 -4.210 1.00 0.00 O ATOM 154 CB PRO A 13 4.684 -2.996 -6.775 1.00 0.00 C ATOM 155 CG PRO A 13 3.814 -2.688 -7.952 1.00 0.00 C ATOM 156 CD PRO A 13 2.497 -2.202 -7.413 1.00 0.00 C ATOM 0 HA PRO A 13 3.931 -2.831 -4.714 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.717 -2.704 -6.966 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.689 -4.065 -6.563 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.275 -1.929 -8.584 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.674 -3.575 -8.570 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.042 -1.459 -8.068 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.779 -3.015 -7.307 1.00 0.00 H new ATOM 164 N SER A 14 4.925 0.075 -5.794 1.00 0.00 N ATOM 165 CA SER A 14 5.775 1.213 -5.460 1.00 0.00 C ATOM 166 C SER A 14 5.454 1.788 -4.086 1.00 0.00 C ATOM 167 O SER A 14 6.354 2.199 -3.354 1.00 0.00 O ATOM 168 CB SER A 14 5.670 2.300 -6.532 1.00 0.00 C ATOM 169 OG SER A 14 6.726 2.192 -7.469 1.00 0.00 O ATOM 0 H SER A 14 4.260 0.246 -6.548 1.00 0.00 H new ATOM 0 HA SER A 14 6.801 0.847 -5.427 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.713 2.217 -7.046 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.695 3.283 -6.062 1.00 0.00 H new ATOM 0 HG SER A 14 6.637 2.896 -8.145 1.00 0.00 H new ATOM 175 N CYS A 15 4.179 1.811 -3.734 1.00 0.00 N ATOM 176 CA CYS A 15 3.765 2.329 -2.442 1.00 0.00 C ATOM 177 C CYS A 15 3.804 1.245 -1.373 1.00 0.00 C ATOM 178 O CYS A 15 3.342 1.460 -0.254 1.00 0.00 O ATOM 179 CB CYS A 15 2.369 2.946 -2.525 1.00 0.00 C ATOM 180 SG CYS A 15 2.290 4.423 -3.587 1.00 0.00 S ATOM 0 H CYS A 15 3.416 1.478 -4.323 1.00 0.00 H new ATOM 0 HA CYS A 15 4.472 3.109 -2.158 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.672 2.198 -2.903 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.038 3.212 -1.521 1.00 0.00 H new ATOM 185 N ALA A 16 4.353 0.079 -1.709 1.00 0.00 N ATOM 186 CA ALA A 16 4.431 -1.005 -0.736 1.00 0.00 C ATOM 187 C ALA A 16 5.890 -1.429 -0.539 1.00 0.00 C ATOM 188 O ALA A 16 6.721 -1.194 -1.417 1.00 0.00 O ATOM 189 CB ALA A 16 3.562 -2.175 -1.175 1.00 0.00 C ATOM 0 H ALA A 16 4.742 -0.136 -2.627 1.00 0.00 H new ATOM 0 HA ALA A 16 4.051 -0.654 0.223 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.631 -2.976 -0.439 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.526 -1.847 -1.259 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.906 -2.541 -2.142 1.00 0.00 H new ATOM 195 N PRO A 17 6.249 -2.025 0.619 1.00 0.00 N ATOM 196 CA PRO A 17 5.324 -2.341 1.714 1.00 0.00 C ATOM 197 C PRO A 17 5.228 -1.278 2.815 1.00 0.00 C ATOM 198 O PRO A 17 4.809 -1.590 3.926 1.00 0.00 O ATOM 199 CB PRO A 17 5.967 -3.590 2.283 1.00 0.00 C ATOM 200 CG PRO A 17 7.424 -3.288 2.205 1.00 0.00 C ATOM 201 CD PRO A 17 7.616 -2.492 0.936 1.00 0.00 C ATOM 0 HA PRO A 17 4.299 -2.428 1.355 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.648 -3.775 3.309 1.00 0.00 H new ATOM 0 HB3 PRO A 17 5.708 -4.476 1.704 1.00 0.00 H new ATOM 0 HG2 PRO A 17 7.752 -2.720 3.075 1.00 0.00 H new ATOM 0 HG3 PRO A 17 8.012 -4.205 2.183 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.302 -1.658 1.084 1.00 0.00 H new ATOM 0 HD3 PRO A 17 8.028 -3.105 0.135 1.00 0.00 H new ATOM 209 N GLN A 18 5.602 -0.031 2.528 1.00 0.00 N ATOM 210 CA GLN A 18 5.515 1.040 3.540 1.00 0.00 C ATOM 211 C GLN A 18 4.177 0.968 4.277 1.00 0.00 C ATOM 212 O GLN A 18 4.059 1.360 5.438 1.00 0.00 O ATOM 213 CB GLN A 18 5.682 2.430 2.906 1.00 0.00 C ATOM 214 CG GLN A 18 4.428 3.013 2.258 1.00 0.00 C ATOM 215 CD GLN A 18 4.510 4.518 2.089 1.00 0.00 C ATOM 216 OE1 GLN A 18 3.526 5.231 2.284 1.00 0.00 O ATOM 217 NE2 GLN A 18 5.688 5.010 1.719 1.00 0.00 N ATOM 0 H GLN A 18 5.963 0.267 1.622 1.00 0.00 H new ATOM 0 HA GLN A 18 6.329 0.888 4.249 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.027 3.121 3.675 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.467 2.374 2.152 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.277 2.549 1.284 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.559 2.766 2.868 1.00 0.00 H new ATOM 0 HE21 GLN A 18 6.478 4.383 1.568 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.802 6.015 1.586 1.00 0.00 H new ATOM 226 N CYS A 19 3.190 0.433 3.578 1.00 0.00 N ATOM 227 CA CYS A 19 1.848 0.250 4.112 1.00 0.00 C ATOM 228 C CYS A 19 1.220 1.554 4.614 1.00 0.00 C ATOM 229 O CYS A 19 0.659 1.590 5.710 1.00 0.00 O ATOM 230 CB CYS A 19 1.869 -0.760 5.262 1.00 0.00 C ATOM 231 SG CYS A 19 2.355 -2.472 4.833 1.00 0.00 S ATOM 0 H CYS A 19 3.297 0.110 2.616 1.00 0.00 H new ATOM 0 HA CYS A 19 1.239 -0.118 3.286 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.553 -0.392 6.027 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.876 -0.789 5.710 1.00 0.00 H new ATOM 236 N SER A 20 1.294 2.621 3.819 1.00 0.00 N ATOM 237 CA SER A 20 0.699 3.899 4.225 1.00 0.00 C ATOM 238 C SER A 20 -0.327 4.390 3.204 1.00 0.00 C ATOM 239 O SER A 20 -0.051 4.443 2.005 1.00 0.00 O ATOM 240 CB SER A 20 1.773 4.969 4.437 1.00 0.00 C ATOM 241 OG SER A 20 3.058 4.387 4.557 1.00 0.00 O ATOM 0 H SER A 20 1.750 2.631 2.907 1.00 0.00 H new ATOM 0 HA SER A 20 0.187 3.724 5.171 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.764 5.668 3.601 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.546 5.544 5.335 1.00 0.00 H new ATOM 0 HG SER A 20 3.739 5.092 4.546 1.00 0.00 H new ATOM 247 N GLN A 21 -1.512 4.745 3.697 1.00 0.00 N ATOM 248 CA GLN A 21 -2.596 5.229 2.855 1.00 0.00 C ATOM 249 C GLN A 21 -2.152 6.381 1.958 1.00 0.00 C ATOM 250 O GLN A 21 -2.648 6.541 0.845 1.00 0.00 O ATOM 251 CB GLN A 21 -3.785 5.681 3.715 1.00 0.00 C ATOM 252 CG GLN A 21 -5.028 5.920 2.886 1.00 0.00 C ATOM 253 CD GLN A 21 -5.305 7.389 2.577 1.00 0.00 C ATOM 254 OE1 GLN A 21 -4.325 8.265 2.791 1.00 0.00 O flip ATOM 255 NE2 GLN A 21 -6.405 7.733 2.143 1.00 0.00 N flip ATOM 0 H GLN A 21 -1.744 4.704 4.689 1.00 0.00 H new ATOM 0 HA GLN A 21 -2.899 4.399 2.217 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.994 4.924 4.471 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.522 6.596 4.245 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -4.934 5.375 1.947 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -5.887 5.503 3.412 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.134 7.036 1.990 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.587 8.715 1.936 1.00 0.00 H new ATOM 264 N GLN A 22 -1.243 7.199 2.464 1.00 0.00 N ATOM 265 CA GLN A 22 -0.766 8.364 1.716 1.00 0.00 C ATOM 266 C GLN A 22 -0.303 7.999 0.305 1.00 0.00 C ATOM 267 O GLN A 22 -0.781 8.575 -0.671 1.00 0.00 O ATOM 268 CB GLN A 22 0.354 9.103 2.471 1.00 0.00 C ATOM 269 CG GLN A 22 -0.162 10.062 3.533 1.00 0.00 C ATOM 270 CD GLN A 22 0.094 11.515 3.183 1.00 0.00 C ATOM 271 OE1 GLN A 22 0.983 11.828 2.391 1.00 0.00 O ATOM 272 NE2 GLN A 22 -0.687 12.412 3.773 1.00 0.00 N ATOM 0 H GLN A 22 -0.819 7.084 3.385 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.619 9.035 1.621 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.009 8.370 2.942 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.960 9.658 1.755 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.233 9.908 3.667 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.314 9.833 4.486 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.412 12.108 4.423 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.562 13.405 3.576 1.00 0.00 H new ATOM 281 N CYS A 23 0.630 7.060 0.190 1.00 0.00 N ATOM 282 CA CYS A 23 1.135 6.664 -1.117 1.00 0.00 C ATOM 283 C CYS A 23 0.193 5.694 -1.819 1.00 0.00 C ATOM 284 O CYS A 23 -0.117 5.866 -2.998 1.00 0.00 O ATOM 285 CB CYS A 23 2.536 6.047 -0.995 1.00 0.00 C ATOM 286 SG CYS A 23 3.399 5.804 -2.589 1.00 0.00 S ATOM 0 H CYS A 23 1.047 6.564 0.978 1.00 0.00 H new ATOM 0 HA CYS A 23 1.197 7.567 -1.725 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.147 6.688 -0.359 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.453 5.084 -0.491 1.00 0.00 H new ATOM 291 N CYS A 24 -0.243 4.657 -1.108 1.00 0.00 N ATOM 292 CA CYS A 24 -1.119 3.655 -1.703 1.00 0.00 C ATOM 293 C CYS A 24 -2.457 4.261 -2.119 1.00 0.00 C ATOM 294 O CYS A 24 -3.041 3.856 -3.124 1.00 0.00 O ATOM 295 CB CYS A 24 -1.366 2.494 -0.734 1.00 0.00 C ATOM 296 SG CYS A 24 0.138 1.798 0.042 1.00 0.00 S ATOM 0 H CYS A 24 -0.007 4.491 -0.130 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.614 3.277 -2.592 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.038 2.835 0.054 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.882 1.697 -1.270 1.00 0.00 H new ATOM 301 N GLN A 25 -2.954 5.212 -1.333 1.00 0.00 N ATOM 302 CA GLN A 25 -4.245 5.833 -1.631 1.00 0.00 C ATOM 303 C GLN A 25 -4.119 7.158 -2.380 1.00 0.00 C ATOM 304 O GLN A 25 -4.422 7.237 -3.571 1.00 0.00 O ATOM 305 CB GLN A 25 -5.043 6.022 -0.337 1.00 0.00 C ATOM 306 CG GLN A 25 -6.440 5.467 -0.429 1.00 0.00 C ATOM 307 CD GLN A 25 -7.470 6.514 -0.807 1.00 0.00 C ATOM 308 OE1 GLN A 25 -8.026 7.186 0.194 1.00 0.00 O flip ATOM 309 NE2 GLN A 25 -7.761 6.718 -1.985 1.00 0.00 N flip ATOM 0 H GLN A 25 -2.492 5.567 -0.496 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.776 5.155 -2.299 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.517 5.535 0.484 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.094 7.084 -0.098 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.458 4.664 -1.166 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.714 5.026 0.529 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.309 6.178 -2.723 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.454 7.427 -2.224 1.00 0.00 H new