USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 203 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 15 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 16 MET CE :methyl 161:sc= -0.0332 (180deg=-0.322) USER MOD Set 2.1: A 4 THR OG1 : rot -150:sc= 0.807 USER MOD Set 2.2: A 7 GLN : amide:sc= 0.63 K(o=1.4,f=-0.16) USER MOD Single : A 9 MET CE :methyl 150:sc= -0.689 (180deg=-1.38) USER MOD Single : A 11 SER OG : rot -38:sc= 0.603 USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.359 K(o=-0.36,f=-1.3!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot -78:sc= 0.991 USER MOD Single : A 33 THR OG1 : rot -61:sc= 0.967 USER MOD ----------------------------------------------------------------- ATOM 46 N THR A 4 -1.778 3.020 9.468 1.00 0.59 N ATOM 47 CA THR A 4 -2.170 4.017 8.496 1.00 0.53 C ATOM 48 C THR A 4 -1.944 3.558 7.057 1.00 0.42 C ATOM 49 O THR A 4 -1.176 2.638 6.773 1.00 0.40 O ATOM 50 CB THR A 4 -1.482 5.350 8.830 1.00 0.54 C ATOM 51 OG1 THR A 4 -0.124 5.138 9.169 1.00 0.85 O ATOM 52 CG2 THR A 4 -2.181 6.010 10.021 1.00 0.72 C ATOM 0 HA THR A 4 -3.247 4.169 8.562 1.00 0.53 H new ATOM 0 HB THR A 4 -1.542 5.993 7.952 1.00 0.54 H new ATOM 0 HG1 THR A 4 0.166 5.826 9.804 1.00 0.85 H new ATOM 0 HG21 THR A 4 -1.689 6.955 10.254 1.00 0.72 H new ATOM 0 HG22 THR A 4 -3.226 6.196 9.772 1.00 0.72 H new ATOM 0 HG23 THR A 4 -2.126 5.350 10.887 1.00 0.72 H new ATOM 60 N CYS A 5 -2.606 4.248 6.130 1.00 0.40 N ATOM 61 CA CYS A 5 -2.421 4.078 4.698 1.00 0.32 C ATOM 62 C CYS A 5 -0.945 4.196 4.323 1.00 0.23 C ATOM 63 O CYS A 5 -0.451 3.399 3.528 1.00 0.28 O ATOM 64 CB CYS A 5 -3.257 5.113 3.943 1.00 0.43 C ATOM 65 SG CYS A 5 -2.757 5.326 2.217 1.00 0.46 S ATOM 0 H CYS A 5 -3.301 4.957 6.364 1.00 0.40 H new ATOM 0 HA CYS A 5 -2.756 3.080 4.416 1.00 0.32 H new ATOM 0 HB2 CYS A 5 -4.305 4.815 3.975 1.00 0.43 H new ATOM 0 HB3 CYS A 5 -3.182 6.072 4.455 1.00 0.43 H new ATOM 70 N GLU A 6 -0.234 5.160 4.920 1.00 0.25 N ATOM 71 CA GLU A 6 1.208 5.248 4.709 1.00 0.27 C ATOM 72 C GLU A 6 1.830 3.930 5.153 1.00 0.32 C ATOM 73 O GLU A 6 2.485 3.266 4.363 1.00 0.41 O ATOM 74 CB GLU A 6 1.839 6.448 5.436 1.00 0.39 C ATOM 75 CG GLU A 6 3.381 6.445 5.354 1.00 0.70 C ATOM 76 CD GLU A 6 3.919 6.679 3.953 1.00 2.49 C ATOM 77 OE1 GLU A 6 4.009 5.725 3.155 1.00 4.02 O ATOM 78 OE2 GLU A 6 4.231 7.846 3.640 1.00 3.27 O ATOM 0 H GLU A 6 -0.625 5.872 5.537 1.00 0.25 H new ATOM 0 HA GLU A 6 1.405 5.417 3.650 1.00 0.27 H new ATOM 0 HB2 GLU A 6 1.457 7.373 5.003 1.00 0.39 H new ATOM 0 HB3 GLU A 6 1.534 6.436 6.482 1.00 0.39 H new ATOM 0 HG2 GLU A 6 3.773 7.216 6.017 1.00 0.70 H new ATOM 0 HG3 GLU A 6 3.754 5.489 5.722 1.00 0.70 H new ATOM 85 N GLN A 7 1.610 3.533 6.407 1.00 0.35 N ATOM 86 CA GLN A 7 2.213 2.328 6.950 1.00 0.42 C ATOM 87 C GLN A 7 1.987 1.122 6.038 1.00 0.38 C ATOM 88 O GLN A 7 2.928 0.365 5.822 1.00 0.42 O ATOM 89 CB GLN A 7 1.734 2.053 8.378 1.00 0.51 C ATOM 90 CG GLN A 7 2.326 2.944 9.478 1.00 0.63 C ATOM 91 CD GLN A 7 3.242 4.063 8.994 1.00 1.28 C ATOM 92 OE1 GLN A 7 4.450 3.879 8.898 1.00 3.08 O ATOM 93 NE2 GLN A 7 2.691 5.223 8.661 1.00 0.78 N ATOM 0 H GLN A 7 1.014 4.036 7.065 1.00 0.35 H new ATOM 0 HA GLN A 7 3.289 2.499 6.996 1.00 0.42 H new ATOM 0 HB2 GLN A 7 0.649 2.157 8.401 1.00 0.51 H new ATOM 0 HB3 GLN A 7 1.960 1.015 8.620 1.00 0.51 H new ATOM 0 HG2 GLN A 7 1.506 3.388 10.042 1.00 0.63 H new ATOM 0 HG3 GLN A 7 2.885 2.314 10.170 1.00 0.63 H new ATOM 0 HE21 GLN A 7 1.683 5.353 8.749 1.00 0.78 H new ATOM 0 HE22 GLN A 7 3.275 5.985 8.317 1.00 0.78 H new ATOM 102 N ALA A 8 0.789 0.950 5.476 1.00 0.35 N ATOM 103 CA ALA A 8 0.568 -0.096 4.482 1.00 0.39 C ATOM 104 C ALA A 8 1.624 -0.023 3.367 1.00 0.40 C ATOM 105 O ALA A 8 2.276 -1.024 3.063 1.00 0.46 O ATOM 106 CB ALA A 8 -0.858 -0.029 3.920 1.00 0.40 C ATOM 0 H ALA A 8 -0.033 1.515 5.690 1.00 0.35 H new ATOM 0 HA ALA A 8 0.677 -1.063 4.973 1.00 0.39 H new ATOM 0 HB1 ALA A 8 -0.996 -0.819 3.182 1.00 0.40 H new ATOM 0 HB2 ALA A 8 -1.575 -0.161 4.730 1.00 0.40 H new ATOM 0 HB3 ALA A 8 -1.018 0.940 3.448 1.00 0.40 H new ATOM 112 N MET A 9 1.820 1.157 2.771 1.00 0.36 N ATOM 113 CA MET A 9 2.791 1.332 1.704 1.00 0.38 C ATOM 114 C MET A 9 4.208 1.081 2.185 1.00 0.39 C ATOM 115 O MET A 9 4.967 0.308 1.602 1.00 0.42 O ATOM 116 CB MET A 9 2.743 2.733 1.081 1.00 0.53 C ATOM 117 CG MET A 9 1.364 3.348 0.851 1.00 1.19 C ATOM 118 SD MET A 9 1.325 4.328 -0.665 1.00 1.33 S ATOM 119 CE MET A 9 -0.163 5.304 -0.436 1.00 0.82 C ATOM 0 H MET A 9 1.312 2.006 3.017 1.00 0.36 H new ATOM 0 HA MET A 9 2.516 0.597 0.948 1.00 0.38 H new ATOM 0 HB2 MET A 9 3.311 3.407 1.722 1.00 0.53 H new ATOM 0 HB3 MET A 9 3.260 2.694 0.122 1.00 0.53 H new ATOM 0 HG2 MET A 9 0.616 2.557 0.794 1.00 1.19 H new ATOM 0 HG3 MET A 9 1.098 3.978 1.700 1.00 1.19 H new ATOM 0 HE1 MET A 9 -0.053 6.261 -0.947 1.00 0.82 H new ATOM 0 HE2 MET A 9 -1.017 4.768 -0.850 1.00 0.82 H new ATOM 0 HE3 MET A 9 -0.324 5.477 0.628 1.00 0.82 H new ATOM 129 N ALA A 10 4.563 1.789 3.242 1.00 0.46 N ATOM 130 CA ALA A 10 5.888 1.859 3.803 1.00 0.55 C ATOM 131 C ALA A 10 6.297 0.480 4.308 1.00 0.54 C ATOM 132 O ALA A 10 7.474 0.134 4.305 1.00 0.62 O ATOM 133 CB ALA A 10 5.807 2.873 4.941 1.00 0.60 C ATOM 0 H ALA A 10 3.892 2.360 3.756 1.00 0.46 H new ATOM 0 HA ALA A 10 6.637 2.166 3.073 1.00 0.55 H new ATOM 0 HB1 ALA A 10 6.786 2.972 5.410 1.00 0.60 H new ATOM 0 HB2 ALA A 10 5.494 3.839 4.546 1.00 0.60 H new ATOM 0 HB3 ALA A 10 5.083 2.532 5.681 1.00 0.60 H new ATOM 139 N SER A 11 5.312 -0.315 4.729 1.00 0.47 N ATOM 140 CA SER A 11 5.546 -1.659 5.232 1.00 0.46 C ATOM 141 C SER A 11 5.508 -2.699 4.113 1.00 0.32 C ATOM 142 O SER A 11 5.796 -3.862 4.382 1.00 0.41 O ATOM 143 CB SER A 11 4.557 -2.029 6.342 1.00 0.61 C ATOM 144 OG SER A 11 5.042 -3.199 6.972 1.00 2.23 O ATOM 0 H SER A 11 4.330 -0.040 4.729 1.00 0.47 H new ATOM 0 HA SER A 11 6.549 -1.662 5.659 1.00 0.46 H new ATOM 0 HB2 SER A 11 4.467 -1.215 7.062 1.00 0.61 H new ATOM 0 HB3 SER A 11 3.563 -2.200 5.928 1.00 0.61 H new ATOM 0 HG SER A 11 5.431 -3.796 6.299 1.00 2.23 H new ATOM 150 N CYS A 12 5.148 -2.326 2.881 1.00 0.33 N ATOM 151 CA CYS A 12 5.306 -3.210 1.736 1.00 0.44 C ATOM 152 C CYS A 12 4.454 -4.463 1.887 1.00 0.56 C ATOM 153 O CYS A 12 4.847 -5.535 1.426 1.00 0.91 O ATOM 154 CB CYS A 12 6.783 -3.520 1.463 1.00 0.64 C ATOM 155 SG CYS A 12 7.783 -2.038 1.240 1.00 2.28 S ATOM 0 H CYS A 12 4.745 -1.416 2.657 1.00 0.33 H new ATOM 0 HA CYS A 12 4.938 -2.689 0.852 1.00 0.44 H new ATOM 0 HB2 CYS A 12 7.186 -4.102 2.292 1.00 0.64 H new ATOM 0 HB3 CYS A 12 6.859 -4.141 0.570 1.00 0.64 H new ATOM 0 HG CYS A 12 9.018 -2.377 1.016 1.00 2.28 H new ATOM 160 N GLU A 13 3.266 -4.340 2.485 1.00 0.49 N ATOM 161 CA GLU A 13 2.305 -5.426 2.600 1.00 0.65 C ATOM 162 C GLU A 13 0.995 -5.036 1.918 1.00 0.44 C ATOM 163 O GLU A 13 0.077 -4.501 2.543 1.00 0.59 O ATOM 164 CB GLU A 13 2.152 -5.899 4.052 1.00 1.14 C ATOM 165 CG GLU A 13 2.116 -4.832 5.156 1.00 1.20 C ATOM 166 CD GLU A 13 2.069 -5.490 6.523 1.00 1.87 C ATOM 167 OE1 GLU A 13 1.643 -6.661 6.595 1.00 1.90 O ATOM 168 OE2 GLU A 13 2.551 -4.880 7.500 1.00 3.22 O ATOM 0 H GLU A 13 2.946 -3.468 2.907 1.00 0.49 H new ATOM 0 HA GLU A 13 2.679 -6.301 2.069 1.00 0.65 H new ATOM 0 HB2 GLU A 13 1.232 -6.480 4.119 1.00 1.14 H new ATOM 0 HB3 GLU A 13 2.976 -6.579 4.271 1.00 1.14 H new ATOM 0 HG2 GLU A 13 2.996 -4.193 5.082 1.00 1.20 H new ATOM 0 HG3 GLU A 13 1.245 -4.191 5.023 1.00 1.20 H new ATOM 175 N HIS A 14 0.907 -5.354 0.624 1.00 0.30 N ATOM 176 CA HIS A 14 -0.261 -5.104 -0.217 1.00 0.25 C ATOM 177 C HIS A 14 -1.540 -5.581 0.459 1.00 0.24 C ATOM 178 O HIS A 14 -2.617 -5.047 0.228 1.00 0.32 O ATOM 179 CB HIS A 14 -0.065 -5.771 -1.581 1.00 0.32 C ATOM 180 CG HIS A 14 -0.673 -7.140 -1.709 1.00 0.38 C ATOM 181 ND1 HIS A 14 -2.011 -7.399 -1.873 1.00 0.48 N ATOM 182 CD2 HIS A 14 -0.029 -8.338 -1.580 1.00 0.48 C ATOM 183 CE1 HIS A 14 -2.172 -8.726 -1.815 1.00 0.62 C ATOM 184 NE2 HIS A 14 -0.999 -9.351 -1.622 1.00 0.65 N ATOM 0 H HIS A 14 1.670 -5.806 0.120 1.00 0.30 H new ATOM 0 HA HIS A 14 -0.364 -4.029 -0.367 1.00 0.25 H new ATOM 0 HB2 HIS A 14 -0.492 -5.126 -2.349 1.00 0.32 H new ATOM 0 HB3 HIS A 14 1.004 -5.843 -1.784 1.00 0.32 H new ATOM 0 HD2 HIS A 14 1.036 -8.480 -1.466 1.00 0.48 H new ATOM 0 HE1 HIS A 14 -3.123 -9.230 -1.911 1.00 0.62 H new ATOM 0 HE2 HIS A 14 -0.845 -10.355 -1.526 1.00 0.65 H new ATOM 192 N THR A 15 -1.443 -6.631 1.265 1.00 0.27 N ATOM 193 CA THR A 15 -2.594 -7.239 1.881 1.00 0.37 C ATOM 194 C THR A 15 -3.400 -6.192 2.657 1.00 0.35 C ATOM 195 O THR A 15 -4.632 -6.208 2.616 1.00 0.49 O ATOM 196 CB THR A 15 -2.111 -8.404 2.747 1.00 0.58 C ATOM 197 OG1 THR A 15 -1.247 -7.940 3.769 1.00 0.75 O ATOM 198 CG2 THR A 15 -1.328 -9.414 1.907 1.00 0.75 C ATOM 0 H THR A 15 -0.558 -7.079 1.504 1.00 0.27 H new ATOM 0 HA THR A 15 -3.278 -7.638 1.132 1.00 0.37 H new ATOM 0 HB THR A 15 -2.995 -8.874 3.179 1.00 0.58 H new ATOM 0 HG1 THR A 15 -0.949 -8.698 4.314 1.00 0.75 H new ATOM 0 HG21 THR A 15 -0.994 -10.234 2.542 1.00 0.75 H new ATOM 0 HG22 THR A 15 -1.969 -9.805 1.117 1.00 0.75 H new ATOM 0 HG23 THR A 15 -0.462 -8.924 1.462 1.00 0.75 H new ATOM 206 N MET A 16 -2.724 -5.260 3.337 1.00 0.29 N ATOM 207 CA MET A 16 -3.363 -4.253 4.153 1.00 0.30 C ATOM 208 C MET A 16 -3.589 -2.947 3.391 1.00 0.27 C ATOM 209 O MET A 16 -3.904 -1.924 4.008 1.00 0.31 O ATOM 210 CB MET A 16 -2.522 -4.056 5.415 1.00 0.41 C ATOM 211 CG MET A 16 -3.190 -4.765 6.598 1.00 0.61 C ATOM 212 SD MET A 16 -3.150 -6.572 6.571 1.00 0.82 S ATOM 213 CE MET A 16 -1.390 -6.803 6.865 1.00 2.89 C ATOM 0 H MET A 16 -1.706 -5.193 3.328 1.00 0.29 H new ATOM 0 HA MET A 16 -4.360 -4.591 4.434 1.00 0.30 H new ATOM 0 HB2 MET A 16 -1.519 -4.453 5.260 1.00 0.41 H new ATOM 0 HB3 MET A 16 -2.415 -2.993 5.630 1.00 0.41 H new ATOM 0 HG2 MET A 16 -2.711 -4.425 7.516 1.00 0.61 H new ATOM 0 HG3 MET A 16 -4.231 -4.446 6.645 1.00 0.61 H new ATOM 0 HE1 MET A 16 -1.210 -7.819 7.216 1.00 2.89 H new ATOM 0 HE2 MET A 16 -0.841 -6.637 5.938 1.00 2.89 H new ATOM 0 HE3 MET A 16 -1.051 -6.093 7.620 1.00 2.89 H new ATOM 223 N CYS A 17 -3.530 -2.965 2.058 1.00 0.30 N ATOM 224 CA CYS A 17 -3.803 -1.784 1.254 1.00 0.31 C ATOM 225 C CYS A 17 -5.180 -1.199 1.543 1.00 0.28 C ATOM 226 O CYS A 17 -5.411 -0.027 1.264 1.00 0.30 O ATOM 227 CB CYS A 17 -3.671 -2.110 -0.233 1.00 0.45 C ATOM 228 SG CYS A 17 -2.180 -1.456 -0.990 1.00 0.69 S ATOM 0 H CYS A 17 -3.293 -3.795 1.514 1.00 0.30 H new ATOM 0 HA CYS A 17 -3.063 -1.031 1.525 1.00 0.31 H new ATOM 0 HB2 CYS A 17 -3.687 -3.192 -0.361 1.00 0.45 H new ATOM 0 HB3 CYS A 17 -4.539 -1.714 -0.760 1.00 0.45 H new ATOM 233 N GLY A 18 -6.083 -1.984 2.139 1.00 0.33 N ATOM 234 CA GLY A 18 -7.390 -1.528 2.579 1.00 0.38 C ATOM 235 C GLY A 18 -7.332 -0.310 3.505 1.00 0.29 C ATOM 236 O GLY A 18 -8.352 0.353 3.697 1.00 0.40 O ATOM 0 H GLY A 18 -5.915 -2.972 2.329 1.00 0.33 H new ATOM 0 HA2 GLY A 18 -7.993 -1.282 1.705 1.00 0.38 H new ATOM 0 HA3 GLY A 18 -7.896 -2.344 3.096 1.00 0.38 H new ATOM 240 N TYR A 19 -6.180 0.000 4.114 1.00 0.23 N ATOM 241 CA TYR A 19 -6.049 1.235 4.864 1.00 0.27 C ATOM 242 C TYR A 19 -6.176 2.421 3.914 1.00 0.30 C ATOM 243 O TYR A 19 -6.938 3.354 4.176 1.00 0.58 O ATOM 244 CB TYR A 19 -4.742 1.233 5.669 1.00 0.34 C ATOM 245 CG TYR A 19 -4.779 0.307 6.871 1.00 0.44 C ATOM 246 CD1 TYR A 19 -5.890 0.359 7.734 1.00 0.68 C ATOM 247 CD2 TYR A 19 -3.817 -0.704 7.036 1.00 0.71 C ATOM 248 CE1 TYR A 19 -6.117 -0.669 8.656 1.00 0.88 C ATOM 249 CE2 TYR A 19 -4.001 -1.678 8.029 1.00 0.84 C ATOM 250 CZ TYR A 19 -5.132 -1.640 8.854 1.00 0.86 C ATOM 251 OH TYR A 19 -5.334 -2.601 9.788 1.00 1.13 O ATOM 0 H TYR A 19 -5.343 -0.583 4.098 1.00 0.23 H new ATOM 0 HA TYR A 19 -6.853 1.324 5.594 1.00 0.27 H new ATOM 0 HB2 TYR A 19 -3.921 0.936 5.016 1.00 0.34 H new ATOM 0 HB3 TYR A 19 -4.530 2.247 6.007 1.00 0.34 H new ATOM 0 HD1 TYR A 19 -6.570 1.196 7.684 1.00 0.68 H new ATOM 0 HD2 TYR A 19 -2.942 -0.731 6.403 1.00 0.71 H new ATOM 0 HE1 TYR A 19 -7.044 -0.711 9.209 1.00 0.88 H new ATOM 0 HE2 TYR A 19 -3.267 -2.460 8.158 1.00 0.84 H new ATOM 0 HH TYR A 19 -4.562 -3.204 9.809 1.00 1.13 H new ATOM 261 N CYS A 20 -5.477 2.362 2.787 1.00 0.26 N ATOM 262 CA CYS A 20 -5.597 3.350 1.730 1.00 0.26 C ATOM 263 C CYS A 20 -6.919 3.123 1.013 1.00 0.33 C ATOM 264 O CYS A 20 -7.552 2.083 1.190 1.00 0.54 O ATOM 265 CB CYS A 20 -4.447 3.178 0.747 1.00 0.25 C ATOM 266 SG CYS A 20 -2.790 3.399 1.419 1.00 0.32 S ATOM 0 H CYS A 20 -4.807 1.621 2.583 1.00 0.26 H new ATOM 0 HA CYS A 20 -5.564 4.357 2.146 1.00 0.26 H new ATOM 0 HB2 CYS A 20 -4.512 2.179 0.315 1.00 0.25 H new ATOM 0 HB3 CYS A 20 -4.584 3.888 -0.069 1.00 0.25 H new ATOM 271 N GLN A 21 -7.363 4.083 0.204 1.00 0.32 N ATOM 272 CA GLN A 21 -8.613 3.951 -0.528 1.00 0.34 C ATOM 273 C GLN A 21 -8.577 4.771 -1.808 1.00 0.45 C ATOM 274 O GLN A 21 -7.724 5.648 -1.951 1.00 0.55 O ATOM 275 CB GLN A 21 -9.798 4.355 0.363 1.00 0.45 C ATOM 276 CG GLN A 21 -9.683 5.798 0.883 1.00 1.29 C ATOM 277 CD GLN A 21 -10.864 6.665 0.456 1.00 2.62 C ATOM 278 OE1 GLN A 21 -12.000 6.419 0.858 1.00 3.14 O ATOM 279 NE2 GLN A 21 -10.629 7.691 -0.349 1.00 4.19 N ATOM 0 H GLN A 21 -6.871 4.962 0.041 1.00 0.32 H new ATOM 0 HA GLN A 21 -8.744 2.906 -0.810 1.00 0.34 H new ATOM 0 HB2 GLN A 21 -10.725 4.249 -0.201 1.00 0.45 H new ATOM 0 HB3 GLN A 21 -9.860 3.672 1.210 1.00 0.45 H new ATOM 0 HG2 GLN A 21 -9.619 5.785 1.971 1.00 1.29 H new ATOM 0 HG3 GLN A 21 -8.758 6.242 0.515 1.00 1.29 H new ATOM 0 HE21 GLN A 21 -9.680 7.879 -0.672 1.00 4.19 H new ATOM 0 HE22 GLN A 21 -11.397 8.293 -0.646 1.00 4.19 H new ATOM 288 N GLY A 22 -9.503 4.519 -2.726 1.00 0.56 N ATOM 289 CA GLY A 22 -9.590 5.280 -3.962 1.00 0.75 C ATOM 290 C GLY A 22 -8.263 5.179 -4.719 1.00 0.55 C ATOM 291 O GLY A 22 -7.723 4.071 -4.802 1.00 0.61 O ATOM 0 H GLY A 22 -10.208 3.788 -2.634 1.00 0.56 H new ATOM 0 HA2 GLY A 22 -10.403 4.899 -4.580 1.00 0.75 H new ATOM 0 HA3 GLY A 22 -9.818 6.323 -3.744 1.00 0.75 H new ATOM 295 N PRO A 23 -7.674 6.277 -5.225 1.00 0.42 N ATOM 296 CA PRO A 23 -6.420 6.198 -5.952 1.00 0.34 C ATOM 297 C PRO A 23 -5.344 5.611 -5.052 1.00 0.28 C ATOM 298 O PRO A 23 -4.512 4.824 -5.492 1.00 0.41 O ATOM 299 CB PRO A 23 -6.091 7.629 -6.387 1.00 0.50 C ATOM 300 CG PRO A 23 -6.775 8.480 -5.321 1.00 0.70 C ATOM 301 CD PRO A 23 -8.035 7.669 -5.014 1.00 0.61 C ATOM 0 HA PRO A 23 -6.483 5.548 -6.824 1.00 0.34 H new ATOM 0 HB2 PRO A 23 -5.016 7.805 -6.415 1.00 0.50 H new ATOM 0 HB3 PRO A 23 -6.475 7.846 -7.384 1.00 0.50 H new ATOM 0 HG2 PRO A 23 -6.148 8.607 -4.438 1.00 0.70 H new ATOM 0 HG3 PRO A 23 -7.013 9.478 -5.689 1.00 0.70 H new ATOM 0 HD2 PRO A 23 -8.367 7.835 -3.989 1.00 0.61 H new ATOM 0 HD3 PRO A 23 -8.857 7.963 -5.667 1.00 0.61 H new ATOM 309 N LEU A 24 -5.378 5.970 -3.772 1.00 0.22 N ATOM 310 CA LEU A 24 -4.365 5.575 -2.832 1.00 0.20 C ATOM 311 C LEU A 24 -4.331 4.057 -2.648 1.00 0.15 C ATOM 312 O LEU A 24 -3.277 3.529 -2.317 1.00 0.18 O ATOM 313 CB LEU A 24 -4.545 6.344 -1.526 1.00 0.25 C ATOM 314 CG LEU A 24 -3.888 7.719 -1.618 1.00 0.39 C ATOM 315 CD1 LEU A 24 -4.322 8.504 -0.392 1.00 0.56 C ATOM 316 CD2 LEU A 24 -2.369 7.621 -1.584 1.00 0.32 C ATOM 0 H LEU A 24 -6.117 6.545 -3.368 1.00 0.22 H new ATOM 0 HA LEU A 24 -3.383 5.837 -3.227 1.00 0.20 H new ATOM 0 HB2 LEU A 24 -5.607 6.456 -1.307 1.00 0.25 H new ATOM 0 HB3 LEU A 24 -4.107 5.780 -0.702 1.00 0.25 H new ATOM 0 HG LEU A 24 -4.185 8.191 -2.555 1.00 0.39 H new ATOM 0 HD11 LEU A 24 -3.873 9.497 -0.418 1.00 0.56 H new ATOM 0 HD12 LEU A 24 -5.408 8.597 -0.385 1.00 0.56 H new ATOM 0 HD13 LEU A 24 -3.997 7.982 0.508 1.00 0.56 H new ATOM 0 HD21 LEU A 24 -1.938 8.620 -1.652 1.00 0.32 H new ATOM 0 HD22 LEU A 24 -2.055 7.153 -0.651 1.00 0.32 H new ATOM 0 HD23 LEU A 24 -2.024 7.020 -2.425 1.00 0.32 H new ATOM 328 N TYR A 25 -5.441 3.347 -2.868 1.00 0.20 N ATOM 329 CA TYR A 25 -5.417 1.888 -2.907 1.00 0.21 C ATOM 330 C TYR A 25 -4.534 1.426 -4.062 1.00 0.23 C ATOM 331 O TYR A 25 -3.567 0.704 -3.869 1.00 0.26 O ATOM 332 CB TYR A 25 -6.836 1.326 -3.030 1.00 0.23 C ATOM 333 CG TYR A 25 -6.874 -0.188 -3.009 1.00 0.26 C ATOM 334 CD1 TYR A 25 -6.722 -0.912 -4.205 1.00 1.72 C ATOM 335 CD2 TYR A 25 -7.004 -0.874 -1.786 1.00 1.87 C ATOM 336 CE1 TYR A 25 -6.609 -2.311 -4.170 1.00 1.64 C ATOM 337 CE2 TYR A 25 -6.914 -2.277 -1.757 1.00 2.02 C ATOM 338 CZ TYR A 25 -6.661 -2.985 -2.943 1.00 0.64 C ATOM 339 OH TYR A 25 -6.501 -4.338 -2.894 1.00 0.89 O ATOM 0 H TYR A 25 -6.361 3.759 -3.021 1.00 0.20 H new ATOM 0 HA TYR A 25 -4.998 1.509 -1.975 1.00 0.21 H new ATOM 0 HB2 TYR A 25 -7.446 1.711 -2.213 1.00 0.23 H new ATOM 0 HB3 TYR A 25 -7.284 1.683 -3.958 1.00 0.23 H new ATOM 0 HD1 TYR A 25 -6.692 -0.392 -5.151 1.00 1.72 H new ATOM 0 HD2 TYR A 25 -7.172 -0.324 -0.872 1.00 1.87 H new ATOM 0 HE1 TYR A 25 -6.482 -2.867 -5.087 1.00 1.64 H new ATOM 0 HE2 TYR A 25 -7.039 -2.809 -0.825 1.00 2.02 H new ATOM 0 HH TYR A 25 -6.565 -4.641 -1.964 1.00 0.89 H new ATOM 349 N MET A 26 -4.848 1.837 -5.285 1.00 0.27 N ATOM 350 CA MET A 26 -4.063 1.412 -6.431 1.00 0.31 C ATOM 351 C MET A 26 -2.609 1.870 -6.288 1.00 0.29 C ATOM 352 O MET A 26 -1.705 1.169 -6.732 1.00 0.32 O ATOM 353 CB MET A 26 -4.719 1.915 -7.717 1.00 0.41 C ATOM 354 CG MET A 26 -5.658 0.858 -8.323 1.00 0.84 C ATOM 355 SD MET A 26 -5.029 0.124 -9.853 1.00 2.21 S ATOM 356 CE MET A 26 -6.441 -0.881 -10.342 1.00 2.29 C ATOM 0 H MET A 26 -5.629 2.455 -5.504 1.00 0.27 H new ATOM 0 HA MET A 26 -4.040 0.323 -6.480 1.00 0.31 H new ATOM 0 HB2 MET A 26 -5.281 2.825 -7.508 1.00 0.41 H new ATOM 0 HB3 MET A 26 -3.948 2.176 -8.442 1.00 0.41 H new ATOM 0 HG2 MET A 26 -5.822 0.067 -7.591 1.00 0.84 H new ATOM 0 HG3 MET A 26 -6.627 1.316 -8.521 1.00 0.84 H new ATOM 0 HE1 MET A 26 -6.213 -1.401 -11.272 1.00 2.29 H new ATOM 0 HE2 MET A 26 -6.656 -1.611 -9.562 1.00 2.29 H new ATOM 0 HE3 MET A 26 -7.310 -0.240 -10.488 1.00 2.29 H new ATOM 366 N THR A 27 -2.376 3.016 -5.653 1.00 0.30 N ATOM 367 CA THR A 27 -1.033 3.516 -5.442 1.00 0.28 C ATOM 368 C THR A 27 -0.306 2.613 -4.456 1.00 0.30 C ATOM 369 O THR A 27 0.742 2.056 -4.783 1.00 0.38 O ATOM 370 CB THR A 27 -1.090 4.974 -4.993 1.00 0.33 C ATOM 371 OG1 THR A 27 -1.212 5.809 -6.126 1.00 0.38 O ATOM 372 CG2 THR A 27 0.144 5.413 -4.206 1.00 0.38 C ATOM 0 H THR A 27 -3.110 3.615 -5.276 1.00 0.30 H new ATOM 0 HA THR A 27 -0.465 3.497 -6.372 1.00 0.28 H new ATOM 0 HB THR A 27 -1.953 5.061 -4.332 1.00 0.33 H new ATOM 0 HG1 THR A 27 -1.250 6.745 -5.840 1.00 0.38 H new ATOM 0 HG21 THR A 27 0.039 6.459 -3.918 1.00 0.38 H new ATOM 0 HG22 THR A 27 0.243 4.798 -3.311 1.00 0.38 H new ATOM 0 HG23 THR A 27 1.032 5.296 -4.827 1.00 0.38 H new ATOM 380 N CYS A 28 -0.856 2.444 -3.254 1.00 0.26 N ATOM 381 CA CYS A 28 -0.271 1.523 -2.300 1.00 0.27 C ATOM 382 C CYS A 28 -0.096 0.157 -2.926 1.00 0.27 C ATOM 383 O CYS A 28 0.888 -0.488 -2.614 1.00 0.33 O ATOM 384 CB CYS A 28 -1.032 1.447 -0.979 1.00 0.26 C ATOM 385 SG CYS A 28 -2.597 0.576 -0.972 1.00 1.10 S ATOM 0 H CYS A 28 -1.693 2.928 -2.928 1.00 0.26 H new ATOM 0 HA CYS A 28 0.711 1.919 -2.042 1.00 0.27 H new ATOM 0 HB2 CYS A 28 -0.381 0.974 -0.243 1.00 0.26 H new ATOM 0 HB3 CYS A 28 -1.213 2.466 -0.637 1.00 0.26 H new ATOM 390 N ILE A 29 -0.962 -0.290 -3.834 1.00 0.26 N ATOM 391 CA ILE A 29 -0.738 -1.547 -4.496 1.00 0.26 C ATOM 392 C ILE A 29 0.525 -1.440 -5.342 1.00 0.28 C ATOM 393 O ILE A 29 1.495 -2.142 -5.094 1.00 0.25 O ATOM 394 CB ILE A 29 -1.966 -2.036 -5.278 1.00 0.29 C ATOM 395 CG1 ILE A 29 -3.116 -2.498 -4.364 1.00 0.28 C ATOM 396 CG2 ILE A 29 -1.550 -3.201 -6.175 1.00 0.33 C ATOM 397 CD1 ILE A 29 -2.784 -3.724 -3.506 1.00 0.27 C ATOM 0 H ILE A 29 -1.810 0.201 -4.116 1.00 0.26 H new ATOM 0 HA ILE A 29 -0.581 -2.323 -3.747 1.00 0.26 H new ATOM 0 HB ILE A 29 -2.334 -1.193 -5.862 1.00 0.29 H new ATOM 0 HG12 ILE A 29 -3.396 -1.674 -3.707 1.00 0.28 H new ATOM 0 HG13 ILE A 29 -3.986 -2.725 -4.980 1.00 0.28 H new ATOM 0 HG21 ILE A 29 -2.415 -3.556 -6.735 1.00 0.33 H new ATOM 0 HG22 ILE A 29 -0.779 -2.868 -6.870 1.00 0.33 H new ATOM 0 HG23 ILE A 29 -1.158 -4.011 -5.560 1.00 0.33 H new ATOM 0 HD11 ILE A 29 -3.647 -3.983 -2.892 1.00 0.27 H new ATOM 0 HD12 ILE A 29 -2.534 -4.564 -4.154 1.00 0.27 H new ATOM 0 HD13 ILE A 29 -1.935 -3.498 -2.861 1.00 0.27 H new ATOM 409 N GLY A 30 0.514 -0.527 -6.308 1.00 0.34 N ATOM 410 CA GLY A 30 1.637 -0.214 -7.178 1.00 0.37 C ATOM 411 C GLY A 30 2.968 -0.100 -6.437 1.00 0.40 C ATOM 412 O GLY A 30 4.014 -0.348 -7.033 1.00 0.75 O ATOM 0 H GLY A 30 -0.311 0.036 -6.512 1.00 0.34 H new ATOM 0 HA2 GLY A 30 1.721 -0.987 -7.942 1.00 0.37 H new ATOM 0 HA3 GLY A 30 1.436 0.725 -7.694 1.00 0.37 H new ATOM 416 N ILE A 31 2.950 0.295 -5.165 1.00 0.35 N ATOM 417 CA ILE A 31 4.135 0.326 -4.323 1.00 0.37 C ATOM 418 C ILE A 31 4.347 -1.051 -3.687 1.00 0.36 C ATOM 419 O ILE A 31 5.361 -1.691 -3.910 1.00 0.46 O ATOM 420 CB ILE A 31 3.964 1.463 -3.298 1.00 0.41 C ATOM 421 CG1 ILE A 31 4.391 2.773 -3.980 1.00 0.48 C ATOM 422 CG2 ILE A 31 4.856 1.260 -2.065 1.00 0.43 C ATOM 423 CD1 ILE A 31 3.838 4.016 -3.275 1.00 0.51 C ATOM 0 H ILE A 31 2.102 0.605 -4.690 1.00 0.35 H new ATOM 0 HA ILE A 31 5.037 0.535 -4.898 1.00 0.37 H new ATOM 0 HB ILE A 31 2.925 1.483 -2.970 1.00 0.41 H new ATOM 0 HG12 ILE A 31 5.479 2.828 -4.003 1.00 0.48 H new ATOM 0 HG13 ILE A 31 4.050 2.766 -5.015 1.00 0.48 H new ATOM 0 HG21 ILE A 31 4.705 2.084 -1.367 1.00 0.43 H new ATOM 0 HG22 ILE A 31 4.596 0.320 -1.579 1.00 0.43 H new ATOM 0 HG23 ILE A 31 5.901 1.232 -2.373 1.00 0.43 H new ATOM 0 HD11 ILE A 31 4.172 4.911 -3.800 1.00 0.51 H new ATOM 0 HD12 ILE A 31 2.749 3.980 -3.275 1.00 0.51 H new ATOM 0 HD13 ILE A 31 4.200 4.042 -2.247 1.00 0.51 H new ATOM 435 N THR A 32 3.435 -1.521 -2.848 1.00 0.26 N ATOM 436 CA THR A 32 3.667 -2.705 -2.033 1.00 0.23 C ATOM 437 C THR A 32 3.908 -3.960 -2.868 1.00 0.29 C ATOM 438 O THR A 32 4.640 -4.853 -2.439 1.00 0.45 O ATOM 439 CB THR A 32 2.494 -2.929 -1.086 1.00 0.21 C ATOM 440 OG1 THR A 32 1.301 -3.052 -1.827 1.00 0.29 O ATOM 441 CG2 THR A 32 2.348 -1.783 -0.090 1.00 0.26 C ATOM 0 H THR A 32 2.518 -1.095 -2.713 1.00 0.26 H new ATOM 0 HA THR A 32 4.576 -2.521 -1.461 1.00 0.23 H new ATOM 0 HB THR A 32 2.689 -3.845 -0.528 1.00 0.21 H new ATOM 0 HG1 THR A 32 0.996 -2.163 -2.105 1.00 0.29 H new ATOM 0 HG21 THR A 32 1.501 -1.979 0.568 1.00 0.26 H new ATOM 0 HG22 THR A 32 3.258 -1.699 0.504 1.00 0.26 H new ATOM 0 HG23 THR A 32 2.180 -0.851 -0.630 1.00 0.26 H new ATOM 449 N THR A 33 3.262 -4.064 -4.026 1.00 0.24 N ATOM 450 CA THR A 33 3.417 -5.196 -4.914 1.00 0.28 C ATOM 451 C THR A 33 4.624 -4.979 -5.844 1.00 0.35 C ATOM 452 O THR A 33 4.886 -5.818 -6.711 1.00 0.44 O ATOM 453 CB THR A 33 2.075 -5.504 -5.610 1.00 0.28 C ATOM 454 OG1 THR A 33 1.711 -4.540 -6.574 1.00 0.32 O ATOM 455 CG2 THR A 33 0.943 -5.595 -4.595 1.00 0.26 C ATOM 0 H THR A 33 2.613 -3.356 -4.371 1.00 0.24 H new ATOM 0 HA THR A 33 3.659 -6.103 -4.360 1.00 0.28 H new ATOM 0 HB THR A 33 2.227 -6.459 -6.114 1.00 0.28 H new ATOM 0 HG1 THR A 33 1.612 -3.666 -6.142 1.00 0.32 H new ATOM 0 HG21 THR A 33 0.008 -5.813 -5.111 1.00 0.26 H new ATOM 0 HG22 THR A 33 1.157 -6.390 -3.881 1.00 0.26 H new ATOM 0 HG23 THR A 33 0.852 -4.647 -4.065 1.00 0.26 H new ATOM 463 N ASP A 34 5.370 -3.875 -5.679 1.00 0.34 N ATOM 464 CA ASP A 34 6.626 -3.637 -6.388 1.00 0.41 C ATOM 465 C ASP A 34 7.776 -4.309 -5.630 1.00 0.52 C ATOM 466 O ASP A 34 7.865 -4.128 -4.411 1.00 0.68 O ATOM 467 CB ASP A 34 6.893 -2.131 -6.465 1.00 0.57 C ATOM 468 CG ASP A 34 7.995 -1.795 -7.442 1.00 0.94 C ATOM 469 OD1 ASP A 34 9.083 -2.376 -7.293 1.00 2.08 O ATOM 470 OD2 ASP A 34 7.713 -0.938 -8.311 1.00 1.83 O ATOM 0 H ASP A 34 5.112 -3.120 -5.044 1.00 0.34 H new ATOM 0 HA ASP A 34 6.555 -4.051 -7.394 1.00 0.41 H new ATOM 0 HB2 ASP A 34 5.979 -1.616 -6.761 1.00 0.57 H new ATOM 0 HB3 ASP A 34 7.162 -1.761 -5.476 1.00 0.57 H new