USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 265 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 28 THR OG1 : rot -33:sc= 0.495 USER MOD Set 1.2: A 37 HIS :FLIP no HD1:sc= -2.91! C(o=-3.8!,f=-2.4!) USER MOD Set 2.1: A 20 CYS SG : rot -79:sc= 0.78 USER MOD Set 2.2: A 25 CYS SG : rot 99:sc= -0.36! USER MOD Set 2.3: A 38 HIS : no HD1:sc= -10.4! C(o=-22!,f=-28!) USER MOD Set 2.4: A 44 CYS SG : rot 118:sc= -7.56! USER MOD Set 2.5: A 46 HIS :FLIP no HE2:sc= -4.54! C(o=-24!,f=-22!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -141:sc= -3.03! USER MOD Single : A 30 HIS : no HD1:sc= -16.6! C(o=-17!,f=-17!) USER MOD Single : A 32 THR OG1 : rot -47:sc= -6.15! USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 55:sc= -0.113 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 51 N LYS A 19 89.179 -7.307 -0.129 1.00 0.00 N ATOM 52 CA LYS A 19 89.770 -6.189 -0.837 1.00 0.00 C ATOM 53 C LYS A 19 89.479 -4.892 -0.098 1.00 0.00 C ATOM 54 O LYS A 19 88.872 -4.894 0.973 1.00 0.00 O ATOM 55 CB LYS A 19 89.218 -6.105 -2.264 1.00 0.00 C ATOM 56 CG LYS A 19 89.913 -7.021 -3.268 1.00 0.00 C ATOM 57 CD LYS A 19 90.112 -8.423 -2.719 1.00 0.00 C ATOM 58 CE LYS A 19 88.785 -9.140 -2.529 1.00 0.00 C ATOM 59 NZ LYS A 19 88.247 -9.662 -3.816 1.00 0.00 N ATOM 0 HA LYS A 19 90.848 -6.342 -0.886 1.00 0.00 H new ATOM 0 HB2 LYS A 19 88.156 -6.349 -2.244 1.00 0.00 H new ATOM 0 HB3 LYS A 19 89.302 -5.076 -2.612 1.00 0.00 H new ATOM 0 HG2 LYS A 19 89.322 -7.071 -4.182 1.00 0.00 H new ATOM 0 HG3 LYS A 19 90.880 -6.596 -3.536 1.00 0.00 H new ATOM 0 HD2 LYS A 19 90.742 -8.996 -3.400 1.00 0.00 H new ATOM 0 HD3 LYS A 19 90.638 -8.370 -1.766 1.00 0.00 H new ATOM 0 HE2 LYS A 19 88.915 -9.965 -1.829 1.00 0.00 H new ATOM 0 HE3 LYS A 19 88.063 -8.455 -2.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 87.342 -10.144 -3.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 88.099 -8.872 -4.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 88.924 -10.335 -4.228 1.00 0.00 H new ATOM 73 N CYS A 20 89.902 -3.787 -0.687 1.00 0.00 N ATOM 74 CA CYS A 20 89.684 -2.474 -0.096 1.00 0.00 C ATOM 75 C CYS A 20 88.244 -2.009 -0.302 1.00 0.00 C ATOM 76 O CYS A 20 87.564 -1.656 0.659 1.00 0.00 O ATOM 77 CB CYS A 20 90.652 -1.443 -0.677 1.00 0.00 C ATOM 78 SG CYS A 20 90.696 0.119 0.255 1.00 0.00 S ATOM 0 H CYS A 20 90.400 -3.771 -1.577 1.00 0.00 H new ATOM 0 HA CYS A 20 89.870 -2.564 0.974 1.00 0.00 H new ATOM 0 HB2 CYS A 20 91.654 -1.871 -0.701 1.00 0.00 H new ATOM 0 HB3 CYS A 20 90.370 -1.233 -1.709 1.00 0.00 H new ATOM 0 HG CYS A 20 89.667 0.846 -0.067 1.00 0.00 H new ATOM 83 N PRO A 21 87.757 -1.977 -1.559 1.00 0.00 N ATOM 84 CA PRO A 21 86.392 -1.542 -1.852 1.00 0.00 C ATOM 85 C PRO A 21 85.361 -2.300 -1.027 1.00 0.00 C ATOM 86 O PRO A 21 84.609 -3.122 -1.546 1.00 0.00 O ATOM 87 CB PRO A 21 86.209 -1.835 -3.348 1.00 0.00 C ATOM 88 CG PRO A 21 87.370 -2.687 -3.735 1.00 0.00 C ATOM 89 CD PRO A 21 88.480 -2.344 -2.785 1.00 0.00 C ATOM 0 HA PRO A 21 86.246 -0.491 -1.605 1.00 0.00 H new ATOM 0 HB2 PRO A 21 85.266 -2.349 -3.534 1.00 0.00 H new ATOM 0 HB3 PRO A 21 86.189 -0.913 -3.928 1.00 0.00 H new ATOM 0 HG2 PRO A 21 87.115 -3.745 -3.669 1.00 0.00 H new ATOM 0 HG3 PRO A 21 87.667 -2.494 -4.766 1.00 0.00 H new ATOM 0 HD2 PRO A 21 89.149 -3.189 -2.623 1.00 0.00 H new ATOM 0 HD3 PRO A 21 89.091 -1.521 -3.156 1.00 0.00 H new ATOM 97 N THR A 22 85.349 -2.020 0.267 1.00 0.00 N ATOM 98 CA THR A 22 84.422 -2.667 1.186 1.00 0.00 C ATOM 99 C THR A 22 83.394 -1.640 1.661 1.00 0.00 C ATOM 100 O THR A 22 83.420 -0.497 1.209 1.00 0.00 O ATOM 101 CB THR A 22 85.210 -3.291 2.354 1.00 0.00 C ATOM 102 OG1 THR A 22 84.635 -4.521 2.752 1.00 0.00 O ATOM 103 CG2 THR A 22 85.323 -2.408 3.582 1.00 0.00 C ATOM 0 H THR A 22 85.974 -1.345 0.708 1.00 0.00 H new ATOM 0 HA THR A 22 83.883 -3.474 0.689 1.00 0.00 H new ATOM 0 HB THR A 22 86.215 -3.431 1.957 1.00 0.00 H new ATOM 0 HG1 THR A 22 84.669 -4.597 3.728 1.00 0.00 H new ATOM 0 HG21 THR A 22 85.893 -2.927 4.352 1.00 0.00 H new ATOM 0 HG22 THR A 22 85.831 -1.481 3.318 1.00 0.00 H new ATOM 0 HG23 THR A 22 84.326 -2.180 3.960 1.00 0.00 H new ATOM 111 N PRO A 23 82.464 -2.007 2.563 1.00 0.00 N ATOM 112 CA PRO A 23 81.450 -1.066 3.052 1.00 0.00 C ATOM 113 C PRO A 23 82.044 0.287 3.452 1.00 0.00 C ATOM 114 O PRO A 23 81.326 1.282 3.552 1.00 0.00 O ATOM 115 CB PRO A 23 80.872 -1.788 4.269 1.00 0.00 C ATOM 116 CG PRO A 23 81.024 -3.233 3.942 1.00 0.00 C ATOM 117 CD PRO A 23 82.309 -3.347 3.165 1.00 0.00 C ATOM 0 HA PRO A 23 80.711 -0.824 2.288 1.00 0.00 H new ATOM 0 HB2 PRO A 23 81.411 -1.527 5.180 1.00 0.00 H new ATOM 0 HB3 PRO A 23 79.827 -1.524 4.430 1.00 0.00 H new ATOM 0 HG2 PRO A 23 81.061 -3.837 4.849 1.00 0.00 H new ATOM 0 HG3 PRO A 23 80.179 -3.592 3.354 1.00 0.00 H new ATOM 0 HD2 PRO A 23 83.150 -3.596 3.813 1.00 0.00 H new ATOM 0 HD3 PRO A 23 82.251 -4.125 2.404 1.00 0.00 H new ATOM 125 N GLY A 24 83.357 0.316 3.680 1.00 0.00 N ATOM 126 CA GLY A 24 84.023 1.546 4.063 1.00 0.00 C ATOM 127 C GLY A 24 84.811 2.173 2.921 1.00 0.00 C ATOM 128 O GLY A 24 85.601 3.082 3.150 1.00 0.00 O ATOM 0 H GLY A 24 83.971 -0.495 3.605 1.00 0.00 H new ATOM 0 HA2 GLY A 24 83.280 2.259 4.420 1.00 0.00 H new ATOM 0 HA3 GLY A 24 84.697 1.344 4.895 1.00 0.00 H new ATOM 132 N CYS A 25 84.590 1.687 1.698 1.00 0.00 N ATOM 133 CA CYS A 25 85.271 2.206 0.511 1.00 0.00 C ATOM 134 C CYS A 25 84.420 1.975 -0.742 1.00 0.00 C ATOM 135 O CYS A 25 83.500 1.156 -0.733 1.00 0.00 O ATOM 136 CB CYS A 25 86.638 1.532 0.335 1.00 0.00 C ATOM 137 SG CYS A 25 87.528 2.086 -1.165 1.00 0.00 S ATOM 0 H CYS A 25 83.938 0.927 1.503 1.00 0.00 H new ATOM 0 HA CYS A 25 85.418 3.277 0.649 1.00 0.00 H new ATOM 0 HB2 CYS A 25 87.253 1.738 1.211 1.00 0.00 H new ATOM 0 HB3 CYS A 25 86.500 0.452 0.289 1.00 0.00 H new ATOM 0 HG CYS A 25 88.398 2.997 -0.842 1.00 0.00 H new ATOM 142 N ASP A 26 84.735 2.694 -1.824 1.00 0.00 N ATOM 143 CA ASP A 26 84.006 2.551 -3.077 1.00 0.00 C ATOM 144 C ASP A 26 84.836 1.745 -4.071 1.00 0.00 C ATOM 145 O ASP A 26 84.318 0.878 -4.771 1.00 0.00 O ATOM 146 CB ASP A 26 83.670 3.924 -3.659 1.00 0.00 C ATOM 147 CG ASP A 26 82.555 3.861 -4.683 1.00 0.00 C ATOM 148 OD1 ASP A 26 82.296 2.760 -5.213 1.00 0.00 O ATOM 149 OD2 ASP A 26 81.936 4.911 -4.951 1.00 0.00 O ATOM 0 H ASP A 26 85.490 3.379 -1.852 1.00 0.00 H new ATOM 0 HA ASP A 26 83.073 2.022 -2.882 1.00 0.00 H new ATOM 0 HB2 ASP A 26 83.380 4.597 -2.852 1.00 0.00 H new ATOM 0 HB3 ASP A 26 84.561 4.347 -4.122 1.00 0.00 H new ATOM 154 N GLY A 27 86.134 2.038 -4.114 1.00 0.00 N ATOM 155 CA GLY A 27 87.029 1.327 -5.012 1.00 0.00 C ATOM 156 C GLY A 27 87.086 1.936 -6.387 1.00 0.00 C ATOM 157 O GLY A 27 86.865 1.259 -7.392 1.00 0.00 O ATOM 0 H GLY A 27 86.582 2.755 -3.543 1.00 0.00 H new ATOM 0 HA2 GLY A 27 88.031 1.315 -4.584 1.00 0.00 H new ATOM 0 HA3 GLY A 27 86.705 0.289 -5.093 1.00 0.00 H new ATOM 161 N THR A 28 87.383 3.215 -6.424 1.00 0.00 N ATOM 162 CA THR A 28 87.480 3.939 -7.668 1.00 0.00 C ATOM 163 C THR A 28 88.357 5.183 -7.525 1.00 0.00 C ATOM 164 O THR A 28 88.181 5.979 -6.604 1.00 0.00 O ATOM 165 CB THR A 28 86.074 4.313 -8.143 1.00 0.00 C ATOM 166 OG1 THR A 28 85.771 3.681 -9.374 1.00 0.00 O ATOM 167 CG2 THR A 28 85.847 5.803 -8.321 1.00 0.00 C ATOM 0 H THR A 28 87.563 3.780 -5.594 1.00 0.00 H new ATOM 0 HA THR A 28 87.955 3.298 -8.411 1.00 0.00 H new ATOM 0 HB THR A 28 85.418 3.969 -7.344 1.00 0.00 H new ATOM 0 HG1 THR A 28 86.589 3.591 -9.906 1.00 0.00 H new ATOM 0 HG21 THR A 28 84.826 5.978 -8.659 1.00 0.00 H new ATOM 0 HG22 THR A 28 86.006 6.311 -7.370 1.00 0.00 H new ATOM 0 HG23 THR A 28 86.546 6.192 -9.062 1.00 0.00 H new ATOM 175 N GLY A 29 89.286 5.350 -8.463 1.00 0.00 N ATOM 176 CA GLY A 29 90.165 6.506 -8.450 1.00 0.00 C ATOM 177 C GLY A 29 91.460 6.270 -7.698 1.00 0.00 C ATOM 178 O GLY A 29 92.125 7.223 -7.314 1.00 0.00 O ATOM 0 H GLY A 29 89.446 4.702 -9.235 1.00 0.00 H new ATOM 0 HA2 GLY A 29 90.396 6.789 -9.477 1.00 0.00 H new ATOM 0 HA3 GLY A 29 89.640 7.347 -7.998 1.00 0.00 H new ATOM 182 N HIS A 30 91.842 5.004 -7.535 1.00 0.00 N ATOM 183 CA HIS A 30 93.092 4.625 -6.857 1.00 0.00 C ATOM 184 C HIS A 30 93.570 5.702 -5.883 1.00 0.00 C ATOM 185 O HIS A 30 92.800 6.533 -5.439 1.00 0.00 O ATOM 186 CB HIS A 30 94.124 4.379 -7.941 1.00 0.00 C ATOM 187 CG HIS A 30 95.146 3.319 -7.667 1.00 0.00 C ATOM 188 ND1 HIS A 30 96.461 3.635 -7.429 1.00 0.00 N ATOM 189 CD2 HIS A 30 95.016 1.971 -7.708 1.00 0.00 C ATOM 190 CE1 HIS A 30 97.100 2.479 -7.339 1.00 0.00 C ATOM 191 NE2 HIS A 30 96.264 1.444 -7.500 1.00 0.00 N ATOM 0 H HIS A 30 91.297 4.208 -7.867 1.00 0.00 H new ATOM 0 HA HIS A 30 92.931 3.731 -6.255 1.00 0.00 H new ATOM 0 HB2 HIS A 30 93.598 4.116 -8.859 1.00 0.00 H new ATOM 0 HB3 HIS A 30 94.648 5.316 -8.131 1.00 0.00 H new ATOM 0 HD2 HIS A 30 94.103 1.418 -7.873 1.00 0.00 H new ATOM 0 HE1 HIS A 30 98.160 2.382 -7.159 1.00 0.00 H new ATOM 0 HE2 HIS A 30 96.509 0.454 -7.473 1.00 0.00 H new ATOM 199 N VAL A 31 94.841 5.676 -5.552 1.00 0.00 N ATOM 200 CA VAL A 31 95.411 6.669 -4.633 1.00 0.00 C ATOM 201 C VAL A 31 95.493 8.069 -5.249 1.00 0.00 C ATOM 202 O VAL A 31 95.341 9.062 -4.539 1.00 0.00 O ATOM 203 CB VAL A 31 96.822 6.265 -4.154 1.00 0.00 C ATOM 204 CG1 VAL A 31 97.779 6.159 -5.334 1.00 0.00 C ATOM 205 CG2 VAL A 31 97.345 7.258 -3.124 1.00 0.00 C ATOM 0 H VAL A 31 95.508 4.986 -5.897 1.00 0.00 H new ATOM 0 HA VAL A 31 94.727 6.697 -3.785 1.00 0.00 H new ATOM 0 HB VAL A 31 96.755 5.286 -3.680 1.00 0.00 H new ATOM 0 HG11 VAL A 31 98.768 5.873 -4.976 1.00 0.00 H new ATOM 0 HG12 VAL A 31 97.414 5.405 -6.032 1.00 0.00 H new ATOM 0 HG13 VAL A 31 97.841 7.122 -5.840 1.00 0.00 H new ATOM 0 HG21 VAL A 31 98.340 6.955 -2.799 1.00 0.00 H new ATOM 0 HG22 VAL A 31 97.395 8.252 -3.569 1.00 0.00 H new ATOM 0 HG23 VAL A 31 96.674 7.279 -2.265 1.00 0.00 H new ATOM 215 N THR A 32 95.750 8.161 -6.551 1.00 0.00 N ATOM 216 CA THR A 32 95.867 9.455 -7.208 1.00 0.00 C ATOM 217 C THR A 32 94.783 9.648 -8.262 1.00 0.00 C ATOM 218 O THR A 32 94.809 10.623 -9.008 1.00 0.00 O ATOM 219 CB THR A 32 97.237 9.566 -7.877 1.00 0.00 C ATOM 220 OG1 THR A 32 97.252 8.826 -9.084 1.00 0.00 O ATOM 221 CG2 THR A 32 98.372 9.054 -7.020 1.00 0.00 C ATOM 0 H THR A 32 95.880 7.359 -7.167 1.00 0.00 H new ATOM 0 HA THR A 32 95.750 10.228 -6.448 1.00 0.00 H new ATOM 0 HB THR A 32 97.391 10.631 -8.050 1.00 0.00 H new ATOM 0 HG1 THR A 32 96.867 7.938 -8.928 1.00 0.00 H new ATOM 0 HG21 THR A 32 99.313 9.164 -7.559 1.00 0.00 H new ATOM 0 HG22 THR A 32 98.415 9.626 -6.093 1.00 0.00 H new ATOM 0 HG23 THR A 32 98.207 8.002 -6.789 1.00 0.00 H new ATOM 229 N GLY A 33 93.841 8.715 -8.338 1.00 0.00 N ATOM 230 CA GLY A 33 92.806 8.821 -9.335 1.00 0.00 C ATOM 231 C GLY A 33 93.385 8.705 -10.723 1.00 0.00 C ATOM 232 O GLY A 33 92.724 9.013 -11.713 1.00 0.00 O ATOM 0 H GLY A 33 93.780 7.897 -7.732 1.00 0.00 H new ATOM 0 HA2 GLY A 33 92.063 8.038 -9.179 1.00 0.00 H new ATOM 0 HA3 GLY A 33 92.290 9.775 -9.230 1.00 0.00 H new ATOM 236 N LEU A 34 94.628 8.240 -10.788 1.00 0.00 N ATOM 237 CA LEU A 34 95.311 8.074 -12.056 1.00 0.00 C ATOM 238 C LEU A 34 95.320 6.620 -12.460 1.00 0.00 C ATOM 239 O LEU A 34 95.880 6.253 -13.495 1.00 0.00 O ATOM 240 CB LEU A 34 96.731 8.604 -11.976 1.00 0.00 C ATOM 241 CG LEU A 34 96.792 10.019 -11.446 1.00 0.00 C ATOM 242 CD1 LEU A 34 98.206 10.386 -11.014 1.00 0.00 C ATOM 243 CD2 LEU A 34 96.275 11.002 -12.486 1.00 0.00 C ATOM 0 H LEU A 34 95.180 7.972 -9.973 1.00 0.00 H new ATOM 0 HA LEU A 34 94.772 8.646 -12.811 1.00 0.00 H new ATOM 0 HB2 LEU A 34 97.323 7.953 -11.333 1.00 0.00 H new ATOM 0 HB3 LEU A 34 97.184 8.571 -12.967 1.00 0.00 H new ATOM 0 HG LEU A 34 96.150 10.076 -10.567 1.00 0.00 H new ATOM 0 HD11 LEU A 34 98.218 11.409 -10.638 1.00 0.00 H new ATOM 0 HD12 LEU A 34 98.534 9.706 -10.228 1.00 0.00 H new ATOM 0 HD13 LEU A 34 98.880 10.306 -11.867 1.00 0.00 H new ATOM 0 HD21 LEU A 34 96.327 12.015 -12.087 1.00 0.00 H new ATOM 0 HD22 LEU A 34 96.887 10.935 -13.386 1.00 0.00 H new ATOM 0 HD23 LEU A 34 95.241 10.761 -12.732 1.00 0.00 H new ATOM 255 N TYR A 35 94.694 5.787 -11.637 1.00 0.00 N ATOM 256 CA TYR A 35 94.637 4.367 -11.928 1.00 0.00 C ATOM 257 C TYR A 35 93.194 3.961 -12.177 1.00 0.00 C ATOM 258 O TYR A 35 92.267 4.645 -11.736 1.00 0.00 O ATOM 259 CB TYR A 35 95.224 3.544 -10.779 1.00 0.00 C ATOM 260 CG TYR A 35 96.607 3.975 -10.328 1.00 0.00 C ATOM 261 CD1 TYR A 35 96.870 5.293 -10.002 1.00 0.00 C ATOM 262 CD2 TYR A 35 97.647 3.059 -10.221 1.00 0.00 C ATOM 263 CE1 TYR A 35 98.122 5.694 -9.586 1.00 0.00 C ATOM 264 CE2 TYR A 35 98.903 3.450 -9.808 1.00 0.00 C ATOM 265 CZ TYR A 35 99.137 4.768 -9.493 1.00 0.00 C ATOM 266 OH TYR A 35 100.388 5.163 -9.078 1.00 0.00 O ATOM 0 H TYR A 35 94.226 6.069 -10.776 1.00 0.00 H new ATOM 0 HA TYR A 35 95.233 4.170 -12.819 1.00 0.00 H new ATOM 0 HB2 TYR A 35 94.546 3.600 -9.927 1.00 0.00 H new ATOM 0 HB3 TYR A 35 95.266 2.499 -11.084 1.00 0.00 H new ATOM 0 HD1 TYR A 35 96.078 6.024 -10.075 1.00 0.00 H new ATOM 0 HD2 TYR A 35 97.468 2.022 -10.466 1.00 0.00 H new ATOM 0 HE1 TYR A 35 98.305 6.728 -9.335 1.00 0.00 H new ATOM 0 HE2 TYR A 35 99.699 2.724 -9.732 1.00 0.00 H new ATOM 0 HH TYR A 35 100.988 4.389 -9.066 1.00 0.00 H new ATOM 276 N PRO A 36 92.960 2.846 -12.873 1.00 0.00 N ATOM 277 CA PRO A 36 91.605 2.384 -13.134 1.00 0.00 C ATOM 278 C PRO A 36 90.948 1.849 -11.867 1.00 0.00 C ATOM 279 O PRO A 36 90.373 0.760 -11.876 1.00 0.00 O ATOM 280 CB PRO A 36 91.801 1.266 -14.160 1.00 0.00 C ATOM 281 CG PRO A 36 93.182 0.763 -13.913 1.00 0.00 C ATOM 282 CD PRO A 36 93.981 1.946 -13.442 1.00 0.00 C ATOM 0 HA PRO A 36 90.950 3.180 -13.488 1.00 0.00 H new ATOM 0 HB2 PRO A 36 91.062 0.475 -14.030 1.00 0.00 H new ATOM 0 HB3 PRO A 36 91.692 1.639 -15.178 1.00 0.00 H new ATOM 0 HG2 PRO A 36 93.180 -0.029 -13.164 1.00 0.00 H new ATOM 0 HG3 PRO A 36 93.611 0.340 -14.822 1.00 0.00 H new ATOM 0 HD2 PRO A 36 94.723 1.658 -12.697 1.00 0.00 H new ATOM 0 HD3 PRO A 36 94.520 2.419 -14.263 1.00 0.00 H new ATOM 290 N HIS A 37 91.075 2.607 -10.763 1.00 0.00 N ATOM 291 CA HIS A 37 90.535 2.216 -9.472 1.00 0.00 C ATOM 292 C HIS A 37 91.579 1.408 -8.747 1.00 0.00 C ATOM 293 O HIS A 37 92.666 1.173 -9.267 1.00 0.00 O ATOM 294 CB HIS A 37 89.235 1.405 -9.578 1.00 0.00 C ATOM 295 CG HIS A 37 88.329 1.831 -10.693 1.00 0.00 C ATOM 296 ND1 HIS A 37 88.125 3.064 -11.209 1.00 0.00 N flip ATOM 297 CD2 HIS A 37 87.553 0.924 -11.371 1.00 0.00 C flip ATOM 298 CE1 HIS A 37 87.211 2.923 -12.221 1.00 0.00 C flip ATOM 299 NE2 HIS A 37 86.896 1.620 -12.281 1.00 0.00 N flip ATOM 0 H HIS A 37 91.557 3.506 -10.753 1.00 0.00 H new ATOM 0 HA HIS A 37 90.285 3.126 -8.927 1.00 0.00 H new ATOM 0 HB2 HIS A 37 89.487 0.353 -9.713 1.00 0.00 H new ATOM 0 HB3 HIS A 37 88.693 1.485 -8.635 1.00 0.00 H new ATOM 0 HD2 HIS A 37 87.492 -0.140 -11.196 1.00 0.00 H new ATOM 0 HE1 HIS A 37 86.820 3.710 -12.849 1.00 0.00 H new ATOM 0 HE2 HIS A 37 86.234 1.218 -12.945 1.00 0.00 H new ATOM 307 N HIS A 38 91.235 0.970 -7.564 1.00 0.00 N ATOM 308 CA HIS A 38 92.143 0.152 -6.766 1.00 0.00 C ATOM 309 C HIS A 38 91.414 -1.083 -6.256 1.00 0.00 C ATOM 310 O HIS A 38 90.540 -0.994 -5.394 1.00 0.00 O ATOM 311 CB HIS A 38 92.739 0.954 -5.608 1.00 0.00 C ATOM 312 CG HIS A 38 91.721 1.471 -4.652 1.00 0.00 C ATOM 313 ND1 HIS A 38 91.033 2.646 -4.831 1.00 0.00 N ATOM 314 CD2 HIS A 38 91.269 0.931 -3.500 1.00 0.00 C ATOM 315 CE1 HIS A 38 90.176 2.776 -3.798 1.00 0.00 C ATOM 316 NE2 HIS A 38 90.286 1.754 -2.956 1.00 0.00 N ATOM 0 H HIS A 38 90.335 1.160 -7.122 1.00 0.00 H new ATOM 0 HA HIS A 38 92.970 -0.166 -7.400 1.00 0.00 H new ATOM 0 HB2 HIS A 38 93.446 0.324 -5.067 1.00 0.00 H new ATOM 0 HB3 HIS A 38 93.305 1.794 -6.012 1.00 0.00 H new ATOM 0 HD2 HIS A 38 91.616 0.004 -3.067 1.00 0.00 H new ATOM 0 HE1 HIS A 38 89.491 3.601 -3.672 1.00 0.00 H new ATOM 0 HE2 HIS A 38 89.762 1.604 -2.094 1.00 0.00 H new ATOM 324 N ARG A 39 91.764 -2.233 -6.821 1.00 0.00 N ATOM 325 CA ARG A 39 91.138 -3.495 -6.454 1.00 0.00 C ATOM 326 C ARG A 39 91.251 -3.765 -4.960 1.00 0.00 C ATOM 327 O ARG A 39 90.456 -4.522 -4.403 1.00 0.00 O ATOM 328 CB ARG A 39 91.773 -4.646 -7.237 1.00 0.00 C ATOM 329 CG ARG A 39 91.045 -5.969 -7.070 1.00 0.00 C ATOM 330 CD ARG A 39 91.343 -6.917 -8.221 1.00 0.00 C ATOM 331 NE ARG A 39 90.226 -7.821 -8.488 1.00 0.00 N ATOM 332 CZ ARG A 39 89.977 -8.922 -7.785 1.00 0.00 C ATOM 333 NH1 ARG A 39 90.761 -9.262 -6.769 1.00 0.00 N ATOM 334 NH2 ARG A 39 88.940 -9.687 -8.097 1.00 0.00 N ATOM 0 H ARG A 39 92.483 -2.316 -7.540 1.00 0.00 H new ATOM 0 HA ARG A 39 90.080 -3.423 -6.704 1.00 0.00 H new ATOM 0 HB2 ARG A 39 91.797 -4.385 -8.295 1.00 0.00 H new ATOM 0 HB3 ARG A 39 92.807 -4.767 -6.915 1.00 0.00 H new ATOM 0 HG2 ARG A 39 91.341 -6.433 -6.129 1.00 0.00 H new ATOM 0 HG3 ARG A 39 89.971 -5.790 -7.013 1.00 0.00 H new ATOM 0 HD2 ARG A 39 91.565 -6.339 -9.118 1.00 0.00 H new ATOM 0 HD3 ARG A 39 92.234 -7.500 -7.989 1.00 0.00 H new ATOM 0 HE ARG A 39 89.600 -7.594 -9.260 1.00 0.00 H new ATOM 0 HH11 ARG A 39 91.560 -8.677 -6.523 1.00 0.00 H new ATOM 0 HH12 ARG A 39 90.564 -10.108 -6.234 1.00 0.00 H new ATOM 0 HH21 ARG A 39 88.333 -9.431 -8.876 1.00 0.00 H new ATOM 0 HH22 ARG A 39 88.749 -10.532 -7.558 1.00 0.00 H new ATOM 348 N SER A 40 92.236 -3.145 -4.308 1.00 0.00 N ATOM 349 CA SER A 40 92.435 -3.338 -2.878 1.00 0.00 C ATOM 350 C SER A 40 93.763 -2.763 -2.412 1.00 0.00 C ATOM 351 O SER A 40 94.757 -3.483 -2.339 1.00 0.00 O ATOM 352 CB SER A 40 92.390 -4.826 -2.523 1.00 0.00 C ATOM 353 OG SER A 40 93.093 -5.601 -3.479 1.00 0.00 O ATOM 0 H SER A 40 92.902 -2.510 -4.747 1.00 0.00 H new ATOM 0 HA SER A 40 91.627 -2.811 -2.372 1.00 0.00 H new ATOM 0 HB2 SER A 40 92.824 -4.980 -1.535 1.00 0.00 H new ATOM 0 HB3 SER A 40 91.354 -5.159 -2.471 1.00 0.00 H new ATOM 0 HG SER A 40 94.008 -5.262 -3.565 1.00 0.00 H new ATOM 359 N LEU A 41 93.776 -1.474 -2.075 1.00 0.00 N ATOM 360 CA LEU A 41 94.990 -0.830 -1.598 1.00 0.00 C ATOM 361 C LEU A 41 95.898 -0.485 -2.758 1.00 0.00 C ATOM 362 O LEU A 41 95.489 -0.563 -3.916 1.00 0.00 O ATOM 363 CB LEU A 41 95.726 -1.711 -0.585 1.00 0.00 C ATOM 364 CG LEU A 41 94.819 -2.352 0.465 1.00 0.00 C ATOM 365 CD1 LEU A 41 94.862 -3.869 0.362 1.00 0.00 C ATOM 366 CD2 LEU A 41 95.216 -1.900 1.861 1.00 0.00 C ATOM 0 H LEU A 41 92.962 -0.861 -2.124 1.00 0.00 H new ATOM 0 HA LEU A 41 94.703 0.092 -1.093 1.00 0.00 H new ATOM 0 HB2 LEU A 41 96.254 -2.499 -1.122 1.00 0.00 H new ATOM 0 HB3 LEU A 41 96.481 -1.110 -0.078 1.00 0.00 H new ATOM 0 HG LEU A 41 93.796 -2.027 0.275 1.00 0.00 H new ATOM 0 HD11 LEU A 41 94.209 -4.304 1.119 1.00 0.00 H new ATOM 0 HD12 LEU A 41 94.525 -4.176 -0.628 1.00 0.00 H new ATOM 0 HD13 LEU A 41 95.883 -4.216 0.521 1.00 0.00 H new ATOM 0 HD21 LEU A 41 94.559 -2.367 2.595 1.00 0.00 H new ATOM 0 HD22 LEU A 41 96.247 -2.193 2.059 1.00 0.00 H new ATOM 0 HD23 LEU A 41 95.127 -0.816 1.932 1.00 0.00 H new ATOM 378 N SER A 42 97.118 -0.066 -2.445 1.00 0.00 N ATOM 379 CA SER A 42 98.065 0.336 -3.475 1.00 0.00 C ATOM 380 C SER A 42 97.566 1.602 -4.175 1.00 0.00 C ATOM 381 O SER A 42 98.285 2.206 -4.968 1.00 0.00 O ATOM 382 CB SER A 42 98.274 -0.786 -4.495 1.00 0.00 C ATOM 383 OG SER A 42 98.843 -1.932 -3.885 1.00 0.00 O ATOM 0 H SER A 42 97.473 0.004 -1.491 1.00 0.00 H new ATOM 0 HA SER A 42 99.024 0.544 -3.000 1.00 0.00 H new ATOM 0 HB2 SER A 42 97.320 -1.049 -4.951 1.00 0.00 H new ATOM 0 HB3 SER A 42 98.925 -0.436 -5.297 1.00 0.00 H new ATOM 0 HG SER A 42 98.965 -2.634 -4.558 1.00 0.00 H new ATOM 389 N GLY A 43 96.325 1.996 -3.870 1.00 0.00 N ATOM 390 CA GLY A 43 95.737 3.168 -4.447 1.00 0.00 C ATOM 391 C GLY A 43 94.822 3.848 -3.459 1.00 0.00 C ATOM 392 O GLY A 43 95.274 4.534 -2.542 1.00 0.00 O ATOM 0 H GLY A 43 95.718 1.501 -3.217 1.00 0.00 H new ATOM 0 HA2 GLY A 43 96.521 3.858 -4.759 1.00 0.00 H new ATOM 0 HA3 GLY A 43 95.177 2.897 -5.342 1.00 0.00 H new ATOM 396 N CYS A 44 93.531 3.629 -3.632 1.00 0.00 N ATOM 397 CA CYS A 44 92.527 4.213 -2.734 1.00 0.00 C ATOM 398 C CYS A 44 92.672 5.740 -2.655 1.00 0.00 C ATOM 399 O CYS A 44 93.597 6.239 -2.020 1.00 0.00 O ATOM 400 CB CYS A 44 92.658 3.604 -1.338 1.00 0.00 C ATOM 401 SG CYS A 44 91.111 3.598 -0.381 1.00 0.00 S ATOM 0 H CYS A 44 93.145 3.054 -4.381 1.00 0.00 H new ATOM 0 HA CYS A 44 91.540 3.987 -3.137 1.00 0.00 H new ATOM 0 HB2 CYS A 44 93.018 2.579 -1.433 1.00 0.00 H new ATOM 0 HB3 CYS A 44 93.415 4.157 -0.782 1.00 0.00 H new ATOM 0 HG CYS A 44 90.770 2.372 -0.115 1.00 0.00 H new ATOM 406 N PRO A 45 91.766 6.503 -3.316 1.00 0.00 N ATOM 407 CA PRO A 45 91.817 7.972 -3.339 1.00 0.00 C ATOM 408 C PRO A 45 91.006 8.640 -2.244 1.00 0.00 C ATOM 409 O PRO A 45 90.411 9.692 -2.476 1.00 0.00 O ATOM 410 CB PRO A 45 91.168 8.296 -4.679 1.00 0.00 C ATOM 411 CG PRO A 45 90.140 7.225 -4.861 1.00 0.00 C ATOM 412 CD PRO A 45 90.636 5.999 -4.121 1.00 0.00 C ATOM 0 HA PRO A 45 92.837 8.327 -3.193 1.00 0.00 H new ATOM 0 HB2 PRO A 45 90.713 9.287 -4.671 1.00 0.00 H new ATOM 0 HB3 PRO A 45 91.899 8.287 -5.487 1.00 0.00 H new ATOM 0 HG2 PRO A 45 89.175 7.547 -4.469 1.00 0.00 H new ATOM 0 HG3 PRO A 45 89.997 7.004 -5.919 1.00 0.00 H new ATOM 0 HD2 PRO A 45 89.857 5.570 -3.491 1.00 0.00 H new ATOM 0 HD3 PRO A 45 90.954 5.217 -4.811 1.00 0.00 H new ATOM 420 N HIS A 46 90.939 8.039 -1.070 1.00 0.00 N ATOM 421 CA HIS A 46 90.148 8.624 -0.002 1.00 0.00 C ATOM 422 C HIS A 46 90.982 8.907 1.254 1.00 0.00 C ATOM 423 O HIS A 46 91.422 10.039 1.460 1.00 0.00 O ATOM 424 CB HIS A 46 88.966 7.712 0.297 1.00 0.00 C ATOM 425 CG HIS A 46 88.410 7.018 -0.916 1.00 0.00 C ATOM 426 ND1 HIS A 46 88.470 5.710 -1.258 1.00 0.00 N flip ATOM 427 CD2 HIS A 46 87.694 7.697 -1.874 1.00 0.00 C flip ATOM 428 CE1 HIS A 46 87.783 5.571 -2.434 1.00 0.00 C flip ATOM 429 NE2 HIS A 46 87.337 6.789 -2.766 1.00 0.00 N flip ATOM 0 H HIS A 46 91.411 7.166 -0.834 1.00 0.00 H new ATOM 0 HA HIS A 46 89.778 9.594 -0.334 1.00 0.00 H new ATOM 0 HB2 HIS A 46 89.274 6.961 1.024 1.00 0.00 H new ATOM 0 HB3 HIS A 46 88.175 8.300 0.762 1.00 0.00 H new ATOM 0 HD1 HIS A 46 88.938 4.968 -0.738 1.00 0.00 H new ATOM 0 HD2 HIS A 46 87.470 8.753 -1.894 1.00 0.00 H new ATOM 0 HE1 HIS A 46 87.630 4.656 -2.987 1.00 0.00 H new ATOM 437 N LYS A 47 91.191 7.898 2.103 1.00 0.00 N ATOM 438 CA LYS A 47 91.969 8.084 3.326 1.00 0.00 C ATOM 439 C LYS A 47 91.195 8.908 4.353 1.00 0.00 C ATOM 440 O LYS A 47 91.596 10.018 4.701 1.00 0.00 O ATOM 441 CB LYS A 47 93.309 8.762 3.005 1.00 0.00 C ATOM 442 CG LYS A 47 94.518 7.964 3.462 1.00 0.00 C ATOM 443 CD LYS A 47 95.590 7.904 2.383 1.00 0.00 C ATOM 444 CE LYS A 47 96.428 6.641 2.500 1.00 0.00 C ATOM 445 NZ LYS A 47 97.735 6.776 1.798 1.00 0.00 N ATOM 0 H LYS A 47 90.835 6.952 1.966 1.00 0.00 H new ATOM 0 HA LYS A 47 92.161 7.101 3.756 1.00 0.00 H new ATOM 0 HB2 LYS A 47 93.376 8.924 1.929 1.00 0.00 H new ATOM 0 HB3 LYS A 47 93.332 9.744 3.477 1.00 0.00 H new ATOM 0 HG2 LYS A 47 94.933 8.415 4.363 1.00 0.00 H new ATOM 0 HG3 LYS A 47 94.209 6.952 3.725 1.00 0.00 H new ATOM 0 HD2 LYS A 47 95.121 7.941 1.400 1.00 0.00 H new ATOM 0 HD3 LYS A 47 96.236 8.779 2.461 1.00 0.00 H new ATOM 0 HE2 LYS A 47 96.602 6.417 3.552 1.00 0.00 H new ATOM 0 HE3 LYS A 47 95.876 5.799 2.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 98.277 5.894 1.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 97.569 6.965 0.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 98.273 7.563 2.214 1.00 0.00 H new ATOM 459 N ASP A 48 90.084 8.360 4.844 1.00 0.00 N ATOM 460 CA ASP A 48 89.277 9.062 5.835 1.00 0.00 C ATOM 461 C ASP A 48 88.505 8.085 6.718 1.00 0.00 C ATOM 462 O ASP A 48 87.565 8.474 7.413 1.00 0.00 O ATOM 463 CB ASP A 48 88.312 10.029 5.152 1.00 0.00 C ATOM 464 CG ASP A 48 88.267 11.380 5.837 1.00 0.00 C ATOM 465 OD1 ASP A 48 88.657 11.457 7.022 1.00 0.00 O ATOM 466 OD2 ASP A 48 87.843 12.361 5.192 1.00 0.00 O ATOM 0 H ASP A 48 89.727 7.443 4.574 1.00 0.00 H new ATOM 0 HA ASP A 48 89.956 9.629 6.472 1.00 0.00 H new ATOM 0 HB2 ASP A 48 88.610 10.162 4.112 1.00 0.00 H new ATOM 0 HB3 ASP A 48 87.312 9.595 5.144 1.00 0.00 H new ATOM 471 N ARG A 49 88.909 6.814 6.692 1.00 0.00 N ATOM 472 CA ARG A 49 88.264 5.777 7.498 1.00 0.00 C ATOM 473 C ARG A 49 86.735 5.878 7.464 1.00 0.00 C ATOM 474 O ARG A 49 86.166 6.620 6.671 1.00 0.00 O ATOM 475 CB ARG A 49 88.754 5.874 8.946 1.00 0.00 C ATOM 476 CG ARG A 49 89.053 4.526 9.584 1.00 0.00 C ATOM 477 CD ARG A 49 88.654 4.508 11.052 1.00 0.00 C ATOM 478 NE ARG A 49 89.631 5.202 11.891 1.00 0.00 N ATOM 479 CZ ARG A 49 89.320 6.141 12.784 1.00 0.00 C ATOM 480 NH1 ARG A 49 88.057 6.503 12.976 1.00 0.00 N ATOM 481 NH2 ARG A 49 90.280 6.722 13.490 1.00 0.00 N ATOM 0 H ARG A 49 89.683 6.477 6.119 1.00 0.00 H new ATOM 0 HA ARG A 49 88.537 4.813 7.069 1.00 0.00 H new ATOM 0 HB2 ARG A 49 89.655 6.487 8.975 1.00 0.00 H new ATOM 0 HB3 ARG A 49 88.000 6.388 9.541 1.00 0.00 H new ATOM 0 HG2 ARG A 49 88.517 3.742 9.050 1.00 0.00 H new ATOM 0 HG3 ARG A 49 90.116 4.305 9.491 1.00 0.00 H new ATOM 0 HD2 ARG A 49 87.677 4.977 11.169 1.00 0.00 H new ATOM 0 HD3 ARG A 49 88.554 3.476 11.389 1.00 0.00 H new ATOM 0 HE ARG A 49 90.614 4.951 11.786 1.00 0.00 H new ATOM 0 HH11 ARG A 49 87.312 6.061 12.437 1.00 0.00 H new ATOM 0 HH12 ARG A 49 87.832 7.223 13.662 1.00 0.00 H new ATOM 0 HH21 ARG A 49 91.253 6.450 13.349 1.00 0.00 H new ATOM 0 HH22 ARG A 49 90.046 7.441 14.174 1.00 0.00 H new ATOM 495 N VAL A 50 86.095 5.107 8.342 1.00 0.00 N ATOM 496 CA VAL A 50 84.631 5.061 8.468 1.00 0.00 C ATOM 497 C VAL A 50 83.903 5.164 7.112 1.00 0.00 C ATOM 498 O VAL A 50 83.654 4.133 6.485 1.00 0.00 O ATOM 499 CB VAL A 50 84.118 6.105 9.493 1.00 0.00 C ATOM 500 CG1 VAL A 50 82.593 6.141 9.540 1.00 0.00 C ATOM 501 CG2 VAL A 50 84.678 5.795 10.874 1.00 0.00 C ATOM 0 H VAL A 50 86.579 4.489 8.994 1.00 0.00 H new ATOM 0 HA VAL A 50 84.384 4.073 8.857 1.00 0.00 H new ATOM 0 HB VAL A 50 84.464 7.088 9.174 1.00 0.00 H new ATOM 0 HG11 VAL A 50 82.269 6.884 10.269 1.00 0.00 H new ATOM 0 HG12 VAL A 50 82.205 6.405 8.556 1.00 0.00 H new ATOM 0 HG13 VAL A 50 82.215 5.160 9.828 1.00 0.00 H new ATOM 0 HG21 VAL A 50 84.313 6.533 11.589 1.00 0.00 H new ATOM 0 HG22 VAL A 50 84.356 4.801 11.183 1.00 0.00 H new ATOM 0 HG23 VAL A 50 85.767 5.829 10.841 1.00 0.00 H new ATOM 511 N PRO A 51 83.529 6.371 6.616 1.00 0.00 N ATOM 512 CA PRO A 51 82.824 6.482 5.333 1.00 0.00 C ATOM 513 C PRO A 51 83.578 5.788 4.201 1.00 0.00 C ATOM 514 O PRO A 51 84.603 5.147 4.434 1.00 0.00 O ATOM 515 CB PRO A 51 82.737 7.994 5.074 1.00 0.00 C ATOM 516 CG PRO A 51 83.636 8.639 6.074 1.00 0.00 C ATOM 517 CD PRO A 51 83.739 7.691 7.232 1.00 0.00 C ATOM 0 HA PRO A 51 81.848 5.999 5.371 1.00 0.00 H new ATOM 0 HB2 PRO A 51 83.050 8.234 4.058 1.00 0.00 H new ATOM 0 HB3 PRO A 51 81.713 8.350 5.185 1.00 0.00 H new ATOM 0 HG2 PRO A 51 84.618 8.833 5.644 1.00 0.00 H new ATOM 0 HG3 PRO A 51 83.233 9.600 6.394 1.00 0.00 H new ATOM 0 HD2 PRO A 51 84.712 7.756 7.719 1.00 0.00 H new ATOM 0 HD3 PRO A 51 82.987 7.903 7.992 1.00 0.00 H new ATOM 525 N PRO A 52 83.083 5.899 2.957 1.00 0.00 N ATOM 526 CA PRO A 52 83.730 5.277 1.799 1.00 0.00 C ATOM 527 C PRO A 52 85.130 5.836 1.573 1.00 0.00 C ATOM 528 O PRO A 52 85.295 6.885 0.951 1.00 0.00 O ATOM 529 CB PRO A 52 82.811 5.637 0.624 1.00 0.00 C ATOM 530 CG PRO A 52 81.515 6.027 1.249 1.00 0.00 C ATOM 531 CD PRO A 52 81.864 6.632 2.576 1.00 0.00 C ATOM 0 HA PRO A 52 83.858 4.202 1.928 1.00 0.00 H new ATOM 0 HB2 PRO A 52 83.226 6.455 0.035 1.00 0.00 H new ATOM 0 HB3 PRO A 52 82.684 4.790 -0.051 1.00 0.00 H new ATOM 0 HG2 PRO A 52 80.979 6.741 0.623 1.00 0.00 H new ATOM 0 HG3 PRO A 52 80.865 5.161 1.373 1.00 0.00 H new ATOM 0 HD2 PRO A 52 82.044 7.704 2.497 1.00 0.00 H new ATOM 0 HD3 PRO A 52 81.065 6.496 3.305 1.00 0.00 H new ATOM 539 N GLU A 53 86.134 5.136 2.094 1.00 0.00 N ATOM 540 CA GLU A 53 87.511 5.555 1.964 1.00 0.00 C ATOM 541 C GLU A 53 88.475 4.368 1.999 1.00 0.00 C ATOM 542 O GLU A 53 88.623 3.658 1.006 1.00 0.00 O ATOM 543 CB GLU A 53 87.857 6.576 3.050 1.00 0.00 C ATOM 544 CG GLU A 53 87.236 7.946 2.816 1.00 0.00 C ATOM 545 CD GLU A 53 86.046 8.219 3.707 1.00 0.00 C ATOM 546 OE1 GLU A 53 85.679 7.328 4.493 1.00 0.00 O ATOM 547 OE2 GLU A 53 85.481 9.329 3.620 1.00 0.00 O ATOM 0 H GLU A 53 86.009 4.268 2.614 1.00 0.00 H new ATOM 0 HA GLU A 53 87.625 6.028 0.989 1.00 0.00 H new ATOM 0 HB2 GLU A 53 87.524 6.195 4.015 1.00 0.00 H new ATOM 0 HB3 GLU A 53 88.940 6.682 3.106 1.00 0.00 H new ATOM 0 HG2 GLU A 53 87.991 8.714 2.984 1.00 0.00 H new ATOM 0 HG3 GLU A 53 86.927 8.025 1.774 1.00 0.00 H new ATOM 554 N ILE A 54 89.142 4.168 3.129 1.00 0.00 N ATOM 555 CA ILE A 54 90.105 3.073 3.264 1.00 0.00 C ATOM 556 C ILE A 54 89.962 2.337 4.593 1.00 0.00 C ATOM 557 O ILE A 54 90.807 1.504 4.929 1.00 0.00 O ATOM 558 CB ILE A 54 91.576 3.552 3.139 1.00 0.00 C ATOM 559 CG1 ILE A 54 91.662 4.960 2.537 1.00 0.00 C ATOM 560 CG2 ILE A 54 92.390 2.559 2.316 1.00 0.00 C ATOM 561 CD1 ILE A 54 93.073 5.384 2.191 1.00 0.00 C ATOM 0 H ILE A 54 89.037 4.745 3.964 1.00 0.00 H new ATOM 0 HA ILE A 54 89.873 2.397 2.441 1.00 0.00 H new ATOM 0 HB ILE A 54 91.998 3.601 4.143 1.00 0.00 H new ATOM 0 HG12 ILE A 54 91.048 5.000 1.637 1.00 0.00 H new ATOM 0 HG13 ILE A 54 91.239 5.675 3.243 1.00 0.00 H new ATOM 0 HG21 ILE A 54 93.419 2.909 2.237 1.00 0.00 H new ATOM 0 HG22 ILE A 54 92.374 1.584 2.803 1.00 0.00 H new ATOM 0 HG23 ILE A 54 91.959 2.473 1.319 1.00 0.00 H new ATOM 0 HD11 ILE A 54 93.058 6.389 1.770 1.00 0.00 H new ATOM 0 HD12 ILE A 54 93.686 5.377 3.092 1.00 0.00 H new ATOM 0 HD13 ILE A 54 93.492 4.691 1.461 1.00 0.00 H new ATOM 573 N LEU A 55 88.919 2.650 5.367 1.00 0.00 N ATOM 574 CA LEU A 55 88.723 1.991 6.658 1.00 0.00 C ATOM 575 C LEU A 55 88.898 0.480 6.532 1.00 0.00 C ATOM 576 O LEU A 55 89.311 -0.193 7.474 1.00 0.00 O ATOM 577 CB LEU A 55 87.337 2.297 7.233 1.00 0.00 C ATOM 578 CG LEU A 55 86.889 1.358 8.362 1.00 0.00 C ATOM 579 CD1 LEU A 55 86.241 2.135 9.497 1.00 0.00 C ATOM 580 CD2 LEU A 55 85.937 0.298 7.830 1.00 0.00 C ATOM 0 H LEU A 55 88.210 3.343 5.127 1.00 0.00 H new ATOM 0 HA LEU A 55 89.480 2.383 7.338 1.00 0.00 H new ATOM 0 HB2 LEU A 55 87.332 3.321 7.607 1.00 0.00 H new ATOM 0 HB3 LEU A 55 86.605 2.248 6.427 1.00 0.00 H new ATOM 0 HG LEU A 55 87.775 0.862 8.757 1.00 0.00 H new ATOM 0 HD11 LEU A 55 85.934 1.444 10.282 1.00 0.00 H new ATOM 0 HD12 LEU A 55 86.956 2.851 9.903 1.00 0.00 H new ATOM 0 HD13 LEU A 55 85.368 2.668 9.121 1.00 0.00 H new ATOM 0 HD21 LEU A 55 85.631 -0.358 8.645 1.00 0.00 H new ATOM 0 HD22 LEU A 55 85.058 0.780 7.402 1.00 0.00 H new ATOM 0 HD23 LEU A 55 86.439 -0.289 7.061 1.00 0.00 H new