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= -0.552 F(o=-3.2,f=-0.55) USER MOD Set 1.2: A 25 GLN :FLIP amide:sc= 0 F(o=-1.3,f=-0.55) USER MOD Set 2.1: A 18 GLN : amide:sc= -3.36! C(o=-4.7!,f=-7.7!) USER MOD Set 2.2: A 20 SER OG : rot -157:sc= -1.31! USER MOD Set 3.1: A 12 SER OG : rot -120:sc= 0.516 USER MOD Set 3.2: A 14 SER OG : rot 180:sc= 0.264 USER MOD Single : A 3 SER OG : rot -57:sc= 1.06 USER MOD Single : A 4 SER OG : rot -43:sc= 0.0232 USER MOD Single : A 7 GLN : amide:sc= -4.78! C(o=-4.8!,f=-8.1!) USER MOD Single : A 10 SER OG : rot -47:sc= 0.392 USER MOD Single : A 22 GLN : amide:sc= -0.0521 K(o=-0.052,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 21 N SER A 3 -1.141 -7.307 -3.252 1.00 0.00 N ATOM 22 CA SER A 3 -1.192 -6.400 -2.110 1.00 0.00 C ATOM 23 C SER A 3 -0.443 -6.987 -0.921 1.00 0.00 C ATOM 24 O SER A 3 -0.983 -7.782 -0.153 1.00 0.00 O ATOM 25 CB SER A 3 -2.641 -6.096 -1.741 1.00 0.00 C ATOM 26 OG SER A 3 -2.897 -6.323 -0.364 1.00 0.00 O ATOM 0 HA SER A 3 -0.703 -5.466 -2.387 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.867 -5.058 -1.986 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.306 -6.717 -2.341 1.00 0.00 H new ATOM 0 HG SER A 3 -2.670 -7.249 -0.137 1.00 0.00 H new ATOM 32 N SER A 4 0.811 -6.587 -0.788 1.00 0.00 N ATOM 33 CA SER A 4 1.658 -7.080 0.319 1.00 0.00 C ATOM 34 C SER A 4 1.348 -6.373 1.630 1.00 0.00 C ATOM 35 O SER A 4 1.799 -6.789 2.698 1.00 0.00 O ATOM 36 CB SER A 4 3.156 -6.925 0.023 1.00 0.00 C ATOM 37 OG SER A 4 3.917 -7.856 0.774 1.00 0.00 O ATOM 0 H SER A 4 1.273 -5.931 -1.417 1.00 0.00 H new ATOM 0 HA SER A 4 1.423 -8.140 0.413 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.338 -7.074 -1.041 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.475 -5.911 0.262 1.00 0.00 H new ATOM 0 HG SER A 4 3.577 -7.892 1.692 1.00 0.00 H new ATOM 43 N CYS A 5 0.568 -5.323 1.541 1.00 0.00 N ATOM 44 CA CYS A 5 0.167 -4.560 2.702 1.00 0.00 C ATOM 45 C CYS A 5 -1.335 -4.760 2.943 1.00 0.00 C ATOM 46 O CYS A 5 -2.144 -4.540 2.041 1.00 0.00 O ATOM 47 CB CYS A 5 0.480 -3.068 2.493 1.00 0.00 C ATOM 48 SG CYS A 5 2.213 -2.597 2.783 1.00 0.00 S ATOM 0 H CYS A 5 0.192 -4.971 0.661 1.00 0.00 H new ATOM 0 HA CYS A 5 0.722 -4.907 3.573 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.211 -2.796 1.472 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.156 -2.482 3.157 1.00 0.00 H new ATOM 53 N PRO A 6 -1.731 -5.230 4.141 1.00 0.00 N ATOM 54 CA PRO A 6 -3.147 -5.513 4.457 1.00 0.00 C ATOM 55 C PRO A 6 -4.038 -4.285 4.721 1.00 0.00 C ATOM 56 O PRO A 6 -5.263 -4.410 4.750 1.00 0.00 O ATOM 57 CB PRO A 6 -3.047 -6.368 5.721 1.00 0.00 C ATOM 58 CG PRO A 6 -1.779 -5.931 6.369 1.00 0.00 C ATOM 59 CD PRO A 6 -0.830 -5.619 5.245 1.00 0.00 C ATOM 0 HA PRO A 6 -3.632 -5.982 3.601 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.903 -6.208 6.377 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.024 -7.431 5.480 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.943 -5.055 6.997 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.379 -6.714 7.013 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.145 -4.813 5.508 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.220 -6.483 4.981 1.00 0.00 H new ATOM 67 N GLN A 7 -3.445 -3.112 4.919 1.00 0.00 N ATOM 68 CA GLN A 7 -4.193 -1.905 5.182 1.00 0.00 C ATOM 69 C GLN A 7 -4.880 -1.410 3.923 1.00 0.00 C ATOM 70 O GLN A 7 -5.931 -0.772 3.982 1.00 0.00 O ATOM 71 CB GLN A 7 -3.242 -0.811 5.669 1.00 0.00 C ATOM 72 CG GLN A 7 -2.564 -1.048 7.013 1.00 0.00 C ATOM 73 CD GLN A 7 -2.724 -2.454 7.568 1.00 0.00 C ATOM 74 OE1 GLN A 7 -3.815 -3.022 7.566 1.00 0.00 O ATOM 75 NE2 GLN A 7 -1.627 -3.016 8.064 1.00 0.00 N ATOM 0 H GLN A 7 -2.434 -2.980 4.900 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.944 -2.130 5.940 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.467 -0.673 4.915 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.799 0.124 5.728 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.501 -0.832 6.911 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.966 -0.339 7.737 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.742 -2.510 8.046 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -1.670 -3.954 8.463 1.00 0.00 H new ATOM 84 N PHE A 8 -4.256 -1.676 2.786 1.00 0.00 N ATOM 85 CA PHE A 8 -4.776 -1.228 1.514 1.00 0.00 C ATOM 86 C PHE A 8 -4.589 -2.325 0.450 1.00 0.00 C ATOM 87 O PHE A 8 -3.463 -2.775 0.234 1.00 0.00 O ATOM 88 CB PHE A 8 -3.972 0.019 1.133 1.00 0.00 C ATOM 89 CG PHE A 8 -3.612 0.888 2.305 1.00 0.00 C ATOM 90 CD1 PHE A 8 -4.493 1.840 2.790 1.00 0.00 C ATOM 91 CD2 PHE A 8 -2.389 0.733 2.943 1.00 0.00 C ATOM 92 CE1 PHE A 8 -4.160 2.608 3.876 1.00 0.00 C ATOM 93 CE2 PHE A 8 -2.056 1.507 4.029 1.00 0.00 C ATOM 94 CZ PHE A 8 -2.943 2.446 4.499 1.00 0.00 C ATOM 0 H PHE A 8 -3.385 -2.203 2.724 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.842 -1.007 1.577 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.057 -0.290 0.627 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.548 0.608 0.419 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.450 1.979 2.309 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.689 -0.006 2.581 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -4.857 3.345 4.245 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -1.099 1.378 4.512 1.00 0.00 H new ATOM 0 HZ PHE A 8 -2.686 3.054 5.354 1.00 0.00 H new ATOM 104 N PRO A 9 -5.667 -2.801 -0.224 1.00 0.00 N ATOM 105 CA PRO A 9 -5.535 -3.865 -1.232 1.00 0.00 C ATOM 106 C PRO A 9 -5.095 -3.386 -2.615 1.00 0.00 C ATOM 107 O PRO A 9 -4.797 -4.191 -3.497 1.00 0.00 O ATOM 108 CB PRO A 9 -6.942 -4.451 -1.297 1.00 0.00 C ATOM 109 CG PRO A 9 -7.852 -3.315 -0.963 1.00 0.00 C ATOM 110 CD PRO A 9 -7.085 -2.406 -0.027 1.00 0.00 C ATOM 0 HA PRO A 9 -4.753 -4.569 -0.948 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.157 -4.850 -2.288 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.060 -5.272 -0.590 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.150 -2.780 -1.864 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.765 -3.676 -0.490 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.244 -1.356 -0.271 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.398 -2.544 1.008 1.00 0.00 H new ATOM 118 N SER A 10 -5.085 -2.086 -2.801 1.00 0.00 N ATOM 119 CA SER A 10 -4.715 -1.482 -4.085 1.00 0.00 C ATOM 120 C SER A 10 -3.342 -0.799 -4.060 1.00 0.00 C ATOM 121 O SER A 10 -3.015 -0.049 -4.979 1.00 0.00 O ATOM 122 CB SER A 10 -5.782 -0.473 -4.519 1.00 0.00 C ATOM 123 OG SER A 10 -5.664 -0.170 -5.898 1.00 0.00 O ATOM 0 H SER A 10 -5.330 -1.410 -2.078 1.00 0.00 H new ATOM 0 HA SER A 10 -4.651 -2.299 -4.803 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.774 -0.877 -4.315 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.683 0.441 -3.933 1.00 0.00 H new ATOM 0 HG SER A 10 -4.727 0.021 -6.112 1.00 0.00 H new ATOM 129 N CYS A 11 -2.557 -1.008 -3.005 1.00 0.00 N ATOM 130 CA CYS A 11 -1.265 -0.352 -2.893 1.00 0.00 C ATOM 131 C CYS A 11 -0.320 -0.754 -4.019 1.00 0.00 C ATOM 132 O CYS A 11 0.111 -1.904 -4.093 1.00 0.00 O ATOM 133 CB CYS A 11 -0.608 -0.692 -1.556 1.00 0.00 C ATOM 134 SG CYS A 11 0.847 0.337 -1.199 1.00 0.00 S ATOM 0 H CYS A 11 -2.794 -1.621 -2.225 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.449 0.720 -2.961 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.339 -0.569 -0.757 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.313 -1.741 -1.559 1.00 0.00 H new ATOM 139 N SER A 12 0.038 0.208 -4.871 1.00 0.00 N ATOM 140 CA SER A 12 0.974 -0.058 -5.951 1.00 0.00 C ATOM 141 C SER A 12 2.237 -0.657 -5.382 1.00 0.00 C ATOM 142 O SER A 12 2.660 -0.267 -4.293 1.00 0.00 O ATOM 143 CB SER A 12 1.310 1.230 -6.699 1.00 0.00 C ATOM 144 OG SER A 12 2.537 1.115 -7.401 1.00 0.00 O ATOM 0 H SER A 12 -0.305 1.168 -4.831 1.00 0.00 H new ATOM 0 HA SER A 12 0.515 -0.757 -6.650 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.509 1.465 -7.400 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.369 2.058 -5.993 1.00 0.00 H new ATOM 0 HG SER A 12 3.165 1.794 -7.076 1.00 0.00 H new ATOM 150 N PRO A 13 2.886 -1.602 -6.084 1.00 0.00 N ATOM 151 CA PRO A 13 4.109 -2.186 -5.568 1.00 0.00 C ATOM 152 C PRO A 13 5.062 -1.084 -5.110 1.00 0.00 C ATOM 153 O PRO A 13 5.857 -1.271 -4.184 1.00 0.00 O ATOM 154 CB PRO A 13 4.699 -2.974 -6.767 1.00 0.00 C ATOM 155 CG PRO A 13 3.832 -2.647 -7.941 1.00 0.00 C ATOM 156 CD PRO A 13 2.515 -2.163 -7.399 1.00 0.00 C ATOM 0 HA PRO A 13 3.941 -2.829 -4.704 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.733 -2.685 -6.953 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.699 -4.046 -6.568 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.297 -1.881 -8.562 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.690 -3.525 -8.571 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.063 -1.411 -8.046 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.794 -2.975 -7.303 1.00 0.00 H new ATOM 164 N SER A 14 4.951 0.086 -5.750 1.00 0.00 N ATOM 165 CA SER A 14 5.810 1.217 -5.403 1.00 0.00 C ATOM 166 C SER A 14 5.499 1.772 -4.022 1.00 0.00 C ATOM 167 O SER A 14 6.405 2.157 -3.281 1.00 0.00 O ATOM 168 CB SER A 14 5.678 2.323 -6.451 1.00 0.00 C ATOM 169 OG SER A 14 4.533 3.122 -6.208 1.00 0.00 O ATOM 0 H SER A 14 4.284 0.270 -6.500 1.00 0.00 H new ATOM 0 HA SER A 14 6.836 0.850 -5.386 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.571 2.948 -6.439 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.612 1.880 -7.445 1.00 0.00 H new ATOM 0 HG SER A 14 4.472 3.822 -6.891 1.00 0.00 H new ATOM 175 N CYS A 15 4.225 1.807 -3.675 1.00 0.00 N ATOM 176 CA CYS A 15 3.810 2.310 -2.378 1.00 0.00 C ATOM 177 C CYS A 15 3.832 1.211 -1.324 1.00 0.00 C ATOM 178 O CYS A 15 3.346 1.407 -0.212 1.00 0.00 O ATOM 179 CB CYS A 15 2.419 2.940 -2.463 1.00 0.00 C ATOM 180 SG CYS A 15 2.342 4.394 -3.555 1.00 0.00 S ATOM 0 H CYS A 15 3.460 1.493 -4.273 1.00 0.00 H new ATOM 0 HA CYS A 15 4.523 3.078 -2.077 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.711 2.191 -2.819 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.099 3.230 -1.462 1.00 0.00 H new ATOM 185 N ALA A 16 4.393 0.050 -1.666 1.00 0.00 N ATOM 186 CA ALA A 16 4.451 -1.048 -0.709 1.00 0.00 C ATOM 187 C ALA A 16 5.903 -1.508 -0.522 1.00 0.00 C ATOM 188 O ALA A 16 6.735 -1.284 -1.399 1.00 0.00 O ATOM 189 CB ALA A 16 3.559 -2.193 -1.167 1.00 0.00 C ATOM 0 H ALA A 16 4.804 -0.149 -2.578 1.00 0.00 H new ATOM 0 HA ALA A 16 4.081 -0.703 0.256 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.611 -3.007 -0.444 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.530 -1.843 -1.246 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.896 -2.550 -2.140 1.00 0.00 H new ATOM 195 N PRO A 17 6.251 -2.125 0.630 1.00 0.00 N ATOM 196 CA PRO A 17 5.321 -2.427 1.724 1.00 0.00 C ATOM 197 C PRO A 17 5.242 -1.365 2.828 1.00 0.00 C ATOM 198 O PRO A 17 4.810 -1.669 3.936 1.00 0.00 O ATOM 199 CB PRO A 17 5.941 -3.691 2.291 1.00 0.00 C ATOM 200 CG PRO A 17 7.404 -3.422 2.206 1.00 0.00 C ATOM 201 CD PRO A 17 7.608 -2.627 0.938 1.00 0.00 C ATOM 0 HA PRO A 17 4.294 -2.495 1.364 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.624 -3.869 3.318 1.00 0.00 H new ATOM 0 HB3 PRO A 17 5.659 -4.571 1.713 1.00 0.00 H new ATOM 0 HG2 PRO A 17 7.749 -2.864 3.076 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.971 -4.353 2.179 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.315 -1.811 1.084 1.00 0.00 H new ATOM 0 HD3 PRO A 17 8.000 -3.248 0.132 1.00 0.00 H new ATOM 209 N GLN A 18 5.647 -0.128 2.545 1.00 0.00 N ATOM 210 CA GLN A 18 5.582 0.944 3.557 1.00 0.00 C ATOM 211 C GLN A 18 4.235 0.912 4.285 1.00 0.00 C ATOM 212 O GLN A 18 4.120 1.299 5.448 1.00 0.00 O ATOM 213 CB GLN A 18 5.801 2.326 2.924 1.00 0.00 C ATOM 214 CG GLN A 18 4.581 2.943 2.249 1.00 0.00 C ATOM 215 CD GLN A 18 4.761 4.426 1.991 1.00 0.00 C ATOM 216 OE1 GLN A 18 5.048 5.197 2.907 1.00 0.00 O ATOM 217 NE2 GLN A 18 4.595 4.833 0.738 1.00 0.00 N ATOM 0 H GLN A 18 6.019 0.162 1.641 1.00 0.00 H new ATOM 0 HA GLN A 18 6.382 0.768 4.276 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.150 3.009 3.698 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.600 2.246 2.187 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.392 2.432 1.305 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.703 2.789 2.876 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.357 4.159 0.010 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.705 5.820 0.503 1.00 0.00 H new ATOM 226 N CYS A 19 3.239 0.407 3.578 1.00 0.00 N ATOM 227 CA CYS A 19 1.884 0.251 4.099 1.00 0.00 C ATOM 228 C CYS A 19 1.266 1.560 4.611 1.00 0.00 C ATOM 229 O CYS A 19 0.688 1.585 5.699 1.00 0.00 O ATOM 230 CB CYS A 19 1.872 -0.770 5.239 1.00 0.00 C ATOM 231 SG CYS A 19 2.346 -2.484 4.806 1.00 0.00 S ATOM 0 H CYS A 19 3.345 0.089 2.615 1.00 0.00 H new ATOM 0 HA CYS A 19 1.280 -0.090 3.258 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.545 -0.417 6.020 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.870 -0.791 5.667 1.00 0.00 H new ATOM 236 N SER A 20 1.358 2.640 3.836 1.00 0.00 N ATOM 237 CA SER A 20 0.765 3.912 4.252 1.00 0.00 C ATOM 238 C SER A 20 -0.274 4.401 3.241 1.00 0.00 C ATOM 239 O SER A 20 -0.005 4.468 2.041 1.00 0.00 O ATOM 240 CB SER A 20 1.835 4.984 4.443 1.00 0.00 C ATOM 241 OG SER A 20 2.583 5.173 3.257 1.00 0.00 O ATOM 0 H SER A 20 1.829 2.662 2.931 1.00 0.00 H new ATOM 0 HA SER A 20 0.268 3.734 5.206 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.365 5.924 4.734 1.00 0.00 H new ATOM 0 HB3 SER A 20 2.502 4.696 5.256 1.00 0.00 H new ATOM 0 HG SER A 20 3.454 5.564 3.478 1.00 0.00 H new ATOM 247 N GLN A 21 -1.464 4.739 3.739 1.00 0.00 N ATOM 248 CA GLN A 21 -2.553 5.219 2.899 1.00 0.00 C ATOM 249 C GLN A 21 -2.117 6.368 1.995 1.00 0.00 C ATOM 250 O GLN A 21 -2.625 6.530 0.887 1.00 0.00 O ATOM 251 CB GLN A 21 -3.737 5.675 3.764 1.00 0.00 C ATOM 252 CG GLN A 21 -4.980 5.932 2.943 1.00 0.00 C ATOM 253 CD GLN A 21 -5.252 7.406 2.656 1.00 0.00 C ATOM 254 OE1 GLN A 21 -4.262 8.273 2.865 1.00 0.00 O flip ATOM 255 NE2 GLN A 21 -6.356 7.763 2.248 1.00 0.00 N flip ATOM 0 H GLN A 21 -1.696 4.687 4.731 1.00 0.00 H new ATOM 0 HA GLN A 21 -2.856 4.385 2.266 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.951 4.914 4.514 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.464 6.584 4.300 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -4.891 5.400 1.996 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -5.839 5.511 3.465 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.092 7.073 2.099 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.535 8.749 2.059 1.00 0.00 H new ATOM 264 N GLN A 22 -1.199 7.185 2.489 1.00 0.00 N ATOM 265 CA GLN A 22 -0.730 8.350 1.733 1.00 0.00 C ATOM 266 C GLN A 22 -0.273 7.981 0.321 1.00 0.00 C ATOM 267 O GLN A 22 -0.766 8.544 -0.655 1.00 0.00 O ATOM 268 CB GLN A 22 0.396 9.095 2.476 1.00 0.00 C ATOM 269 CG GLN A 22 -0.116 10.101 3.495 1.00 0.00 C ATOM 270 CD GLN A 22 -0.220 11.503 2.927 1.00 0.00 C ATOM 271 OE1 GLN A 22 -0.083 11.709 1.721 1.00 0.00 O ATOM 272 NE2 GLN A 22 -0.460 12.478 3.796 1.00 0.00 N ATOM 0 H GLN A 22 -0.763 7.069 3.404 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.587 9.017 1.643 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.031 8.368 2.982 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.021 9.612 1.748 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.096 9.784 3.853 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.550 10.111 4.357 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.567 12.263 4.787 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.538 13.442 3.472 1.00 0.00 H new ATOM 281 N CYS A 23 0.673 7.055 0.205 1.00 0.00 N ATOM 282 CA CYS A 23 1.176 6.659 -1.104 1.00 0.00 C ATOM 283 C CYS A 23 0.234 5.685 -1.801 1.00 0.00 C ATOM 284 O CYS A 23 -0.075 5.853 -2.981 1.00 0.00 O ATOM 285 CB CYS A 23 2.578 6.047 -0.984 1.00 0.00 C ATOM 286 SG CYS A 23 3.437 5.801 -2.578 1.00 0.00 S ATOM 0 H CYS A 23 1.103 6.570 0.993 1.00 0.00 H new ATOM 0 HA CYS A 23 1.234 7.560 -1.714 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.189 6.692 -0.352 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.499 5.086 -0.476 1.00 0.00 H new ATOM 291 N CYS A 24 -0.201 4.651 -1.087 1.00 0.00 N ATOM 292 CA CYS A 24 -1.077 3.649 -1.680 1.00 0.00 C ATOM 293 C CYS A 24 -2.416 4.256 -2.094 1.00 0.00 C ATOM 294 O CYS A 24 -3.000 3.853 -3.100 1.00 0.00 O ATOM 295 CB CYS A 24 -1.324 2.487 -0.712 1.00 0.00 C ATOM 296 SG CYS A 24 0.179 1.788 0.063 1.00 0.00 S ATOM 0 H CYS A 24 0.036 4.487 -0.109 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.572 3.271 -2.569 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.995 2.828 0.076 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.841 1.691 -1.249 1.00 0.00 H new ATOM 301 N GLN A 25 -2.913 5.204 -1.306 1.00 0.00 N ATOM 302 CA GLN A 25 -4.204 5.827 -1.602 1.00 0.00 C ATOM 303 C GLN A 25 -4.078 7.164 -2.330 1.00 0.00 C ATOM 304 O GLN A 25 -4.369 7.257 -3.522 1.00 0.00 O ATOM 305 CB GLN A 25 -5.009 5.989 -0.310 1.00 0.00 C ATOM 306 CG GLN A 25 -6.396 5.408 -0.409 1.00 0.00 C ATOM 307 CD GLN A 25 -7.393 6.363 -1.036 1.00 0.00 C ATOM 308 OE1 GLN A 25 -8.254 6.946 -0.211 1.00 0.00 O flip ATOM 309 NE2 GLN A 25 -7.389 6.574 -2.250 1.00 0.00 N flip ATOM 0 H GLN A 25 -2.451 5.556 -0.468 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.730 5.161 -2.285 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.475 5.506 0.508 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.081 7.048 -0.062 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.359 4.491 -0.998 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.741 5.133 0.588 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -6.709 6.104 -2.847 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.066 7.219 -2.658 1.00 0.00 H new