USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 175 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 Single : A 1 LYS N :NH3+ 153:sc= -0.345 (180deg=-1.35) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 3 MET CE :methyl -118:sc= -3.12! (180deg=-7.34!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 135:sc= -1.84 (180deg=-4.96!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 167:sc= 0 (180deg=-0.271) USER MOD Single : A 26 SER OG : rot 89:sc= 0.618 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.621 0.940 0.043 1.00 4.01 N ATOM 2 CA LYS A 1 2.272 0.362 -1.127 1.00 53.30 C ATOM 3 C LYS A 1 1.356 0.426 -2.345 1.00 42.24 C ATOM 4 O LYS A 1 1.471 -0.386 -3.264 1.00 44.53 O ATOM 5 CB LYS A 1 2.669 -1.089 -0.850 1.00 64.43 C ATOM 6 CG LYS A 1 1.505 -1.970 -0.431 1.00 52.23 C ATOM 7 CD LYS A 1 0.965 -2.774 -1.602 1.00 34.33 C ATOM 8 CE LYS A 1 0.264 -4.040 -1.132 1.00 22.01 C ATOM 9 NZ LYS A 1 -1.109 -3.760 -0.627 1.00 45.42 N ATOM 0 H1 LYS A 1 2.009 0.507 0.905 1.00 4.01 H new ATOM 0 H2 LYS A 1 1.791 1.966 0.064 1.00 4.01 H new ATOM 0 H3 LYS A 1 0.598 0.760 -0.004 1.00 4.01 H new ATOM 0 HA LYS A 1 3.169 0.944 -1.338 1.00 53.30 H new ATOM 0 HB2 LYS A 1 3.127 -1.509 -1.746 1.00 64.43 H new ATOM 0 HB3 LYS A 1 3.427 -1.106 -0.067 1.00 64.43 H new ATOM 0 HG2 LYS A 1 1.827 -2.648 0.360 1.00 52.23 H new ATOM 0 HG3 LYS A 1 0.710 -1.351 -0.016 1.00 52.23 H new ATOM 0 HD2 LYS A 1 0.268 -2.162 -2.175 1.00 34.33 H new ATOM 0 HD3 LYS A 1 1.783 -3.037 -2.272 1.00 34.33 H new ATOM 0 HE2 LYS A 1 0.210 -4.752 -1.956 1.00 22.01 H new ATOM 0 HE3 LYS A 1 0.852 -4.509 -0.343 1.00 22.01 H new ATOM 0 HZ1 LYS A 1 -1.553 -4.648 -0.317 1.00 45.42 H new ATOM 0 HZ2 LYS A 1 -1.056 -3.100 0.175 1.00 45.42 H new ATOM 0 HZ3 LYS A 1 -1.679 -3.336 -1.387 1.00 45.42 H new ATOM 23 N HIS A 2 0.448 1.397 -2.347 1.00 73.32 N ATOM 24 CA HIS A 2 -0.486 1.567 -3.454 1.00 53.44 C ATOM 25 C HIS A 2 0.218 2.155 -4.673 1.00 51.45 C ATOM 26 O HIS A 2 -0.404 2.387 -5.710 1.00 32.42 O ATOM 27 CB HIS A 2 -1.646 2.471 -3.036 1.00 14.21 C ATOM 28 CG HIS A 2 -2.917 2.197 -3.779 1.00 55.12 C ATOM 29 ND1 HIS A 2 -3.677 1.064 -3.578 1.00 55.23 N ATOM 30 CD2 HIS A 2 -3.562 2.918 -4.726 1.00 72.12 C ATOM 31 CE1 HIS A 2 -4.734 1.099 -4.371 1.00 3.11 C ATOM 32 NE2 HIS A 2 -4.688 2.214 -5.078 1.00 3.04 N ATOM 0 H HIS A 2 0.339 2.077 -1.595 1.00 73.32 H new ATOM 0 HA HIS A 2 -0.878 0.585 -3.720 1.00 53.44 H new ATOM 0 HB2 HIS A 2 -1.825 2.347 -1.968 1.00 14.21 H new ATOM 0 HB3 HIS A 2 -1.360 3.511 -3.193 1.00 14.21 H new ATOM 0 HD2 HIS A 2 -3.249 3.870 -5.130 1.00 72.12 H new ATOM 0 HE1 HIS A 2 -5.504 0.344 -4.431 1.00 3.11 H new ATOM 0 HE2 HIS A 2 -5.376 2.505 -5.772 1.00 3.04 H new ATOM 40 N MET A 3 1.518 2.395 -4.541 1.00 43.31 N ATOM 41 CA MET A 3 2.307 2.956 -5.632 1.00 54.05 C ATOM 42 C MET A 3 2.388 1.979 -6.801 1.00 45.54 C ATOM 43 O MET A 3 2.462 2.388 -7.960 1.00 10.42 O ATOM 44 CB MET A 3 3.714 3.306 -5.146 1.00 1.41 C ATOM 45 CG MET A 3 4.373 2.196 -4.343 1.00 45.44 C ATOM 46 SD MET A 3 5.797 1.480 -5.188 1.00 14.22 S ATOM 47 CE MET A 3 5.286 -0.231 -5.320 1.00 31.55 C ATOM 0 H MET A 3 2.048 2.210 -3.689 1.00 43.31 H new ATOM 0 HA MET A 3 1.813 3.865 -5.974 1.00 54.05 H new ATOM 0 HB2 MET A 3 4.339 3.541 -6.007 1.00 1.41 H new ATOM 0 HB3 MET A 3 3.665 4.206 -4.533 1.00 1.41 H new ATOM 0 HG2 MET A 3 4.689 2.590 -3.377 1.00 45.44 H new ATOM 0 HG3 MET A 3 3.641 1.413 -4.144 1.00 45.44 H new ATOM 0 HE1 MET A 3 5.983 -0.862 -4.769 1.00 31.55 H new ATOM 0 HE2 MET A 3 4.285 -0.345 -4.903 1.00 31.55 H new ATOM 0 HE3 MET A 3 5.279 -0.529 -6.369 1.00 31.55 H new ATOM 57 N ALA A 4 2.376 0.688 -6.490 1.00 34.34 N ATOM 58 CA ALA A 4 2.447 -0.346 -7.515 1.00 33.35 C ATOM 59 C ALA A 4 1.144 -0.428 -8.304 1.00 3.35 C ATOM 60 O ALA A 4 1.153 -0.639 -9.515 1.00 65.04 O ATOM 61 CB ALA A 4 2.769 -1.693 -6.884 1.00 61.01 C ATOM 0 H ALA A 4 2.318 0.332 -5.536 1.00 34.34 H new ATOM 0 HA ALA A 4 3.245 -0.081 -8.208 1.00 33.35 H new ATOM 0 HB1 ALA A 4 2.819 -2.456 -7.661 1.00 61.01 H new ATOM 0 HB2 ALA A 4 3.729 -1.634 -6.371 1.00 61.01 H new ATOM 0 HB3 ALA A 4 1.990 -1.955 -6.168 1.00 61.01 H new ATOM 67 N GLY A 5 0.024 -0.259 -7.607 1.00 61.02 N ATOM 68 CA GLY A 5 -1.271 -0.318 -8.260 1.00 1.14 C ATOM 69 C GLY A 5 -1.541 0.899 -9.122 1.00 72.34 C ATOM 70 O GLY A 5 -1.983 0.772 -10.264 1.00 45.52 O ATOM 0 H GLY A 5 -0.010 -0.082 -6.603 1.00 61.02 H new ATOM 0 HA2 GLY A 5 -1.323 -1.215 -8.877 1.00 1.14 H new ATOM 0 HA3 GLY A 5 -2.052 -0.405 -7.505 1.00 1.14 H new ATOM 74 N ALA A 6 -1.278 2.081 -8.575 1.00 64.31 N ATOM 75 CA ALA A 6 -1.495 3.325 -9.303 1.00 21.04 C ATOM 76 C ALA A 6 -0.527 3.452 -10.474 1.00 75.25 C ATOM 77 O ALA A 6 -0.887 3.961 -11.536 1.00 4.24 O ATOM 78 CB ALA A 6 -1.352 4.516 -8.366 1.00 61.33 C ATOM 0 H ALA A 6 -0.914 2.203 -7.630 1.00 64.31 H new ATOM 0 HA ALA A 6 -2.509 3.311 -9.704 1.00 21.04 H new ATOM 0 HB1 ALA A 6 -1.516 5.439 -8.923 1.00 61.33 H new ATOM 0 HB2 ALA A 6 -2.087 4.439 -7.565 1.00 61.33 H new ATOM 0 HB3 ALA A 6 -0.349 4.524 -7.938 1.00 61.33 H new ATOM 84 N ALA A 7 0.701 2.986 -10.275 1.00 1.03 N ATOM 85 CA ALA A 7 1.720 3.046 -11.316 1.00 13.54 C ATOM 86 C ALA A 7 1.413 2.065 -12.441 1.00 61.33 C ATOM 87 O ALA A 7 1.582 2.383 -13.618 1.00 73.21 O ATOM 88 CB ALA A 7 3.094 2.764 -10.726 1.00 52.53 C ATOM 0 H ALA A 7 1.015 2.562 -9.402 1.00 1.03 H new ATOM 0 HA ALA A 7 1.717 4.052 -11.736 1.00 13.54 H new ATOM 0 HB1 ALA A 7 3.845 2.812 -11.514 1.00 52.53 H new ATOM 0 HB2 ALA A 7 3.322 3.508 -9.962 1.00 52.53 H new ATOM 0 HB3 ALA A 7 3.101 1.770 -10.278 1.00 52.53 H new ATOM 94 N ALA A 8 0.963 0.870 -12.072 1.00 52.11 N ATOM 95 CA ALA A 8 0.632 -0.158 -13.051 1.00 54.43 C ATOM 96 C ALA A 8 -0.565 0.258 -13.900 1.00 41.34 C ATOM 97 O ALA A 8 -0.540 0.140 -15.125 1.00 41.20 O ATOM 98 CB ALA A 8 0.352 -1.481 -12.354 1.00 11.41 C ATOM 0 H ALA A 8 0.819 0.590 -11.102 1.00 52.11 H new ATOM 0 HA ALA A 8 1.489 -0.283 -13.713 1.00 54.43 H new ATOM 0 HB1 ALA A 8 0.106 -2.239 -13.098 1.00 11.41 H new ATOM 0 HB2 ALA A 8 1.235 -1.793 -11.796 1.00 11.41 H new ATOM 0 HB3 ALA A 8 -0.486 -1.361 -11.668 1.00 11.41 H new ATOM 104 N ALA A 9 -1.612 0.745 -13.242 1.00 25.25 N ATOM 105 CA ALA A 9 -2.817 1.179 -13.936 1.00 41.34 C ATOM 106 C ALA A 9 -2.560 2.450 -14.739 1.00 40.20 C ATOM 107 O ALA A 9 -3.092 2.622 -15.835 1.00 12.32 O ATOM 108 CB ALA A 9 -3.948 1.400 -12.943 1.00 73.32 C ATOM 0 H ALA A 9 -1.649 0.849 -12.228 1.00 25.25 H new ATOM 0 HA ALA A 9 -3.108 0.393 -14.632 1.00 41.34 H new ATOM 0 HB1 ALA A 9 -4.842 1.724 -13.476 1.00 73.32 H new ATOM 0 HB2 ALA A 9 -4.157 0.469 -12.416 1.00 73.32 H new ATOM 0 HB3 ALA A 9 -3.657 2.166 -12.224 1.00 73.32 H new ATOM 114 N GLY A 10 -1.741 3.339 -14.185 1.00 43.13 N ATOM 115 CA GLY A 10 -1.429 4.584 -14.863 1.00 65.55 C ATOM 116 C GLY A 10 -0.503 4.382 -16.047 1.00 50.50 C ATOM 117 O GLY A 10 -0.630 5.062 -17.065 1.00 4.31 O ATOM 0 H GLY A 10 -1.288 3.219 -13.279 1.00 43.13 H new ATOM 0 HA2 GLY A 10 -2.353 5.050 -15.204 1.00 65.55 H new ATOM 0 HA3 GLY A 10 -0.966 5.273 -14.157 1.00 65.55 H new ATOM 121 N ALA A 11 0.431 3.447 -15.913 1.00 44.02 N ATOM 122 CA ALA A 11 1.382 3.158 -16.980 1.00 53.41 C ATOM 123 C ALA A 11 0.693 2.482 -18.161 1.00 12.23 C ATOM 124 O ALA A 11 0.948 2.819 -19.317 1.00 72.31 O ATOM 125 CB ALA A 11 2.514 2.287 -16.457 1.00 73.41 C ATOM 0 H ALA A 11 0.550 2.876 -15.076 1.00 44.02 H new ATOM 0 HA ALA A 11 1.798 4.103 -17.328 1.00 53.41 H new ATOM 0 HB1 ALA A 11 3.216 2.079 -17.264 1.00 73.41 H new ATOM 0 HB2 ALA A 11 3.031 2.808 -15.651 1.00 73.41 H new ATOM 0 HB3 ALA A 11 2.107 1.349 -16.080 1.00 73.41 H new ATOM 131 N VAL A 12 -0.181 1.526 -17.862 1.00 0.13 N ATOM 132 CA VAL A 12 -0.907 0.803 -18.899 1.00 30.44 C ATOM 133 C VAL A 12 -1.853 1.728 -19.655 1.00 12.32 C ATOM 134 O VAL A 12 -1.803 1.818 -20.882 1.00 2.04 O ATOM 135 CB VAL A 12 -1.715 -0.367 -18.306 1.00 14.22 C ATOM 136 CG1 VAL A 12 -0.789 -1.499 -17.888 1.00 53.04 C ATOM 137 CG2 VAL A 12 -2.554 0.108 -17.129 1.00 10.41 C ATOM 0 H VAL A 12 -0.403 1.234 -16.910 1.00 0.13 H new ATOM 0 HA VAL A 12 -0.162 0.408 -19.590 1.00 30.44 H new ATOM 0 HB VAL A 12 -2.389 -0.746 -19.074 1.00 14.22 H new ATOM 0 HG11 VAL A 12 -1.378 -2.316 -17.472 1.00 53.04 H new ATOM 0 HG12 VAL A 12 -0.236 -1.856 -18.757 1.00 53.04 H new ATOM 0 HG13 VAL A 12 -0.088 -1.137 -17.136 1.00 53.04 H new ATOM 0 HG21 VAL A 12 -3.118 -0.731 -16.722 1.00 10.41 H new ATOM 0 HG22 VAL A 12 -1.901 0.514 -16.357 1.00 10.41 H new ATOM 0 HG23 VAL A 12 -3.245 0.882 -17.464 1.00 10.41 H new ATOM 147 N VAL A 13 -2.716 2.417 -18.914 1.00 74.43 N ATOM 148 CA VAL A 13 -3.674 3.338 -19.514 1.00 70.23 C ATOM 149 C VAL A 13 -2.963 4.467 -20.252 1.00 23.24 C ATOM 150 O VAL A 13 -3.383 4.879 -21.332 1.00 33.31 O ATOM 151 CB VAL A 13 -4.611 3.943 -18.453 1.00 14.23 C ATOM 152 CG1 VAL A 13 -5.626 4.872 -19.103 1.00 22.42 C ATOM 153 CG2 VAL A 13 -5.310 2.842 -17.669 1.00 4.21 C ATOM 0 H VAL A 13 -2.771 2.355 -17.897 1.00 74.43 H new ATOM 0 HA VAL A 13 -4.266 2.760 -20.224 1.00 70.23 H new ATOM 0 HB VAL A 13 -4.011 4.529 -17.757 1.00 14.23 H new ATOM 0 HG11 VAL A 13 -6.279 5.290 -18.337 1.00 22.42 H new ATOM 0 HG12 VAL A 13 -5.104 5.680 -19.615 1.00 22.42 H new ATOM 0 HG13 VAL A 13 -6.223 4.312 -19.823 1.00 22.42 H new ATOM 0 HG21 VAL A 13 -5.968 3.288 -16.923 1.00 4.21 H new ATOM 0 HG22 VAL A 13 -5.898 2.227 -18.351 1.00 4.21 H new ATOM 0 HG23 VAL A 13 -4.565 2.221 -17.171 1.00 4.21 H new ATOM 163 N GLY A 14 -1.881 4.964 -19.660 1.00 24.43 N ATOM 164 CA GLY A 14 -1.127 6.041 -20.275 1.00 31.43 C ATOM 165 C GLY A 14 -0.495 5.629 -21.589 1.00 61.14 C ATOM 166 O GLY A 14 -0.347 6.445 -22.498 1.00 4.44 O ATOM 0 H GLY A 14 -1.513 4.640 -18.765 1.00 24.43 H new ATOM 0 HA2 GLY A 14 -1.787 6.892 -20.444 1.00 31.43 H new ATOM 0 HA3 GLY A 14 -0.348 6.373 -19.589 1.00 31.43 H new ATOM 170 N GLY A 15 -0.119 4.357 -21.691 1.00 54.44 N ATOM 171 CA GLY A 15 0.498 3.861 -22.908 1.00 11.54 C ATOM 172 C GLY A 15 -0.487 3.753 -24.055 1.00 21.32 C ATOM 173 O GLY A 15 -0.227 4.242 -25.155 1.00 4.12 O ATOM 0 H GLY A 15 -0.231 3.662 -20.953 1.00 54.44 H new ATOM 0 HA2 GLY A 15 1.314 4.525 -23.195 1.00 11.54 H new ATOM 0 HA3 GLY A 15 0.937 2.882 -22.716 1.00 11.54 H new ATOM 177 N LEU A 16 -1.620 3.108 -23.800 1.00 53.42 N ATOM 178 CA LEU A 16 -2.648 2.935 -24.821 1.00 42.03 C ATOM 179 C LEU A 16 -3.350 4.256 -25.117 1.00 11.31 C ATOM 180 O LEU A 16 -3.627 4.579 -26.271 1.00 54.12 O ATOM 181 CB LEU A 16 -3.670 1.890 -24.371 1.00 54.24 C ATOM 182 CG LEU A 16 -4.326 2.134 -23.012 1.00 4.34 C ATOM 183 CD1 LEU A 16 -5.792 2.498 -23.183 1.00 73.13 C ATOM 184 CD2 LEU A 16 -4.179 0.909 -22.121 1.00 63.02 C ATOM 0 H LEU A 16 -1.850 2.696 -22.896 1.00 53.42 H new ATOM 0 HA LEU A 16 -2.164 2.591 -25.735 1.00 42.03 H new ATOM 0 HB2 LEU A 16 -4.455 1.830 -25.125 1.00 54.24 H new ATOM 0 HB3 LEU A 16 -3.178 0.918 -24.345 1.00 54.24 H new ATOM 0 HG LEU A 16 -3.820 2.971 -22.532 1.00 4.34 H new ATOM 0 HD11 LEU A 16 -6.241 2.668 -22.205 1.00 73.13 H new ATOM 0 HD12 LEU A 16 -5.874 3.405 -23.782 1.00 73.13 H new ATOM 0 HD13 LEU A 16 -6.313 1.683 -23.685 1.00 73.13 H new ATOM 0 HD21 LEU A 16 -4.652 1.101 -21.158 1.00 63.02 H new ATOM 0 HD22 LEU A 16 -4.659 0.053 -22.597 1.00 63.02 H new ATOM 0 HD23 LEU A 16 -3.121 0.694 -21.970 1.00 63.02 H new ATOM 196 N GLY A 17 -3.634 5.019 -24.065 1.00 25.42 N ATOM 197 CA GLY A 17 -4.299 6.297 -24.233 1.00 11.21 C ATOM 198 C GLY A 17 -3.416 7.325 -24.912 1.00 54.32 C ATOM 199 O GLY A 17 -3.880 8.092 -25.756 1.00 30.44 O ATOM 0 H GLY A 17 -3.415 4.774 -23.099 1.00 25.42 H new ATOM 0 HA2 GLY A 17 -5.206 6.157 -24.821 1.00 11.21 H new ATOM 0 HA3 GLY A 17 -4.606 6.674 -23.258 1.00 11.21 H new ATOM 203 N GLY A 18 -2.139 7.344 -24.543 1.00 32.44 N ATOM 204 CA GLY A 18 -1.210 8.291 -25.131 1.00 33.13 C ATOM 205 C GLY A 18 -0.955 8.017 -26.599 1.00 63.44 C ATOM 206 O GLY A 18 -0.714 8.940 -27.378 1.00 30.33 O ATOM 0 H GLY A 18 -1.731 6.720 -23.847 1.00 32.44 H new ATOM 0 HA2 GLY A 18 -1.604 9.301 -25.016 1.00 33.13 H new ATOM 0 HA3 GLY A 18 -0.266 8.254 -24.588 1.00 33.13 H new ATOM 210 N TYR A 19 -1.005 6.745 -26.979 1.00 70.24 N ATOM 211 CA TYR A 19 -0.773 6.351 -28.364 1.00 2.10 C ATOM 212 C TYR A 19 -1.937 6.776 -29.254 1.00 32.53 C ATOM 213 O TYR A 19 -1.762 7.543 -30.200 1.00 33.22 O ATOM 214 CB TYR A 19 -0.569 4.838 -28.459 1.00 12.03 C ATOM 215 CG TYR A 19 -0.370 4.341 -29.873 1.00 12.23 C ATOM 216 CD1 TYR A 19 -0.038 5.219 -30.898 1.00 23.53 C ATOM 217 CD2 TYR A 19 -0.515 2.995 -30.184 1.00 54.02 C ATOM 218 CE1 TYR A 19 0.145 4.769 -32.191 1.00 55.44 C ATOM 219 CE2 TYR A 19 -0.334 2.537 -31.475 1.00 24.24 C ATOM 220 CZ TYR A 19 -0.004 3.428 -32.475 1.00 30.33 C ATOM 221 OH TYR A 19 0.176 2.975 -33.762 1.00 5.33 O ATOM 0 H TYR A 19 -1.204 5.969 -26.348 1.00 70.24 H new ATOM 0 HA TYR A 19 0.129 6.855 -28.712 1.00 2.10 H new ATOM 0 HB2 TYR A 19 0.297 4.558 -27.859 1.00 12.03 H new ATOM 0 HB3 TYR A 19 -1.433 4.335 -28.024 1.00 12.03 H new ATOM 0 HD1 TYR A 19 0.079 6.270 -30.680 1.00 23.53 H new ATOM 0 HD2 TYR A 19 -0.774 2.295 -29.404 1.00 54.02 H new ATOM 0 HE1 TYR A 19 0.404 5.464 -32.976 1.00 55.44 H new ATOM 0 HE2 TYR A 19 -0.450 1.487 -31.700 1.00 24.24 H new ATOM 0 HH TYR A 19 0.035 2.006 -33.790 1.00 5.33 H new ATOM 231 N MET A 20 -3.126 6.270 -28.942 1.00 13.43 N ATOM 232 CA MET A 20 -4.321 6.598 -29.711 1.00 50.11 C ATOM 233 C MET A 20 -4.485 8.109 -29.844 1.00 22.11 C ATOM 234 O MET A 20 -4.488 8.648 -30.951 1.00 54.23 O ATOM 235 CB MET A 20 -5.561 5.995 -29.049 1.00 14.21 C ATOM 236 CG MET A 20 -5.612 6.210 -27.545 1.00 32.41 C ATOM 237 SD MET A 20 -6.704 5.040 -26.713 1.00 42.21 S ATOM 238 CE MET A 20 -6.075 3.485 -27.340 1.00 61.15 C ATOM 0 H MET A 20 -3.287 5.632 -28.163 1.00 13.43 H new ATOM 0 HA MET A 20 -4.208 6.174 -30.709 1.00 50.11 H new ATOM 0 HB2 MET A 20 -6.452 6.431 -29.501 1.00 14.21 H new ATOM 0 HB3 MET A 20 -5.589 4.925 -29.256 1.00 14.21 H new ATOM 0 HG2 MET A 20 -4.607 6.118 -27.134 1.00 32.41 H new ATOM 0 HG3 MET A 20 -5.949 7.226 -27.338 1.00 32.41 H new ATOM 0 HE1 MET A 20 -5.980 2.774 -26.520 1.00 61.15 H new ATOM 0 HE2 MET A 20 -6.763 3.088 -28.086 1.00 61.15 H new ATOM 0 HE3 MET A 20 -5.098 3.645 -27.796 1.00 61.15 H new ATOM 248 N LEU A 21 -4.620 8.787 -28.709 1.00 73.45 N ATOM 249 CA LEU A 21 -4.785 10.236 -28.699 1.00 42.11 C ATOM 250 C LEU A 21 -3.566 10.927 -29.303 1.00 74.33 C ATOM 251 O LEU A 21 -3.663 12.039 -29.820 1.00 11.13 O ATOM 252 CB LEU A 21 -5.011 10.733 -27.270 1.00 42.33 C ATOM 253 CG LEU A 21 -6.300 11.520 -27.029 1.00 63.23 C ATOM 254 CD1 LEU A 21 -7.514 10.619 -27.193 1.00 64.52 C ATOM 255 CD2 LEU A 21 -6.287 12.154 -25.646 1.00 21.10 C ATOM 0 H LEU A 21 -4.618 8.356 -27.784 1.00 73.45 H new ATOM 0 HA LEU A 21 -5.657 10.482 -29.305 1.00 42.11 H new ATOM 0 HB2 LEU A 21 -5.004 9.872 -26.602 1.00 42.33 H new ATOM 0 HB3 LEU A 21 -4.167 11.362 -26.988 1.00 42.33 H new ATOM 0 HG LEU A 21 -6.361 12.316 -27.771 1.00 63.23 H new ATOM 0 HD11 LEU A 21 -8.422 11.196 -27.018 1.00 64.52 H new ATOM 0 HD12 LEU A 21 -7.532 10.213 -28.204 1.00 64.52 H new ATOM 0 HD13 LEU A 21 -7.460 9.801 -26.475 1.00 64.52 H new ATOM 0 HD21 LEU A 21 -7.212 12.710 -25.492 1.00 21.10 H new ATOM 0 HD22 LEU A 21 -6.202 11.374 -24.889 1.00 21.10 H new ATOM 0 HD23 LEU A 21 -5.438 12.833 -25.565 1.00 21.10 H new ATOM 267 N GLY A 22 -2.419 10.257 -29.237 1.00 13.53 N ATOM 268 CA GLY A 22 -1.199 10.821 -29.783 1.00 3.43 C ATOM 269 C GLY A 22 -1.186 10.818 -31.298 1.00 62.35 C ATOM 270 O GLY A 22 -0.964 11.853 -31.927 1.00 31.24 O ATOM 0 H GLY A 22 -2.314 9.334 -28.815 1.00 13.53 H new ATOM 0 HA2 GLY A 22 -1.083 11.844 -29.424 1.00 3.43 H new ATOM 0 HA3 GLY A 22 -0.344 10.255 -29.414 1.00 3.43 H new ATOM 274 N SER A 23 -1.422 9.650 -31.888 1.00 14.01 N ATOM 275 CA SER A 23 -1.432 9.515 -33.340 1.00 24.32 C ATOM 276 C SER A 23 -2.701 10.118 -33.934 1.00 4.33 C ATOM 277 O SER A 23 -2.705 10.586 -35.072 1.00 22.20 O ATOM 278 CB SER A 23 -1.320 8.041 -33.737 1.00 11.35 C ATOM 279 OG SER A 23 -2.331 7.685 -34.663 1.00 34.41 O ATOM 0 H SER A 23 -1.609 8.784 -31.383 1.00 14.01 H new ATOM 0 HA SER A 23 -0.574 10.057 -33.736 1.00 24.32 H new ATOM 0 HB2 SER A 23 -0.339 7.852 -34.174 1.00 11.35 H new ATOM 0 HB3 SER A 23 -1.399 7.415 -32.848 1.00 11.35 H new ATOM 0 HG SER A 23 -2.237 6.739 -34.902 1.00 34.41 H new ATOM 285 N ALA A 24 -3.776 10.104 -33.153 1.00 53.13 N ATOM 286 CA ALA A 24 -5.051 10.651 -33.600 1.00 13.41 C ATOM 287 C ALA A 24 -4.958 12.159 -33.810 1.00 73.10 C ATOM 288 O ALA A 24 -5.446 12.687 -34.809 1.00 21.11 O ATOM 289 CB ALA A 24 -6.147 10.323 -32.597 1.00 31.04 C ATOM 0 H ALA A 24 -3.789 9.720 -32.208 1.00 53.13 H new ATOM 0 HA ALA A 24 -5.300 10.192 -34.557 1.00 13.41 H new ATOM 0 HB1 ALA A 24 -7.094 10.738 -32.944 1.00 31.04 H new ATOM 0 HB2 ALA A 24 -6.239 9.241 -32.499 1.00 31.04 H new ATOM 0 HB3 ALA A 24 -5.895 10.755 -31.628 1.00 31.04 H new ATOM 295 N MET A 25 -4.330 12.846 -32.862 1.00 2.11 N ATOM 296 CA MET A 25 -4.173 14.294 -32.944 1.00 61.44 C ATOM 297 C MET A 25 -3.034 14.664 -33.890 1.00 15.03 C ATOM 298 O MET A 25 -3.031 15.745 -34.479 1.00 73.30 O ATOM 299 CB MET A 25 -3.910 14.879 -31.556 1.00 3.51 C ATOM 300 CG MET A 25 -5.034 15.767 -31.048 1.00 33.25 C ATOM 301 SD MET A 25 -5.056 15.899 -29.249 1.00 72.44 S ATOM 302 CE MET A 25 -3.350 16.335 -28.921 1.00 73.40 C ATOM 0 H MET A 25 -3.921 12.424 -32.028 1.00 2.11 H new ATOM 0 HA MET A 25 -5.099 14.714 -33.337 1.00 61.44 H new ATOM 0 HB2 MET A 25 -3.755 14.063 -30.850 1.00 3.51 H new ATOM 0 HB3 MET A 25 -2.986 15.456 -31.583 1.00 3.51 H new ATOM 0 HG2 MET A 25 -4.929 16.762 -31.480 1.00 33.25 H new ATOM 0 HG3 MET A 25 -5.989 15.369 -31.391 1.00 33.25 H new ATOM 0 HE1 MET A 25 -3.253 16.675 -27.890 1.00 73.40 H new ATOM 0 HE2 MET A 25 -2.715 15.463 -29.076 1.00 73.40 H new ATOM 0 HE3 MET A 25 -3.042 17.133 -29.597 1.00 73.40 H new ATOM 312 N SER A 26 -2.069 13.761 -34.029 1.00 73.10 N ATOM 313 CA SER A 26 -0.923 13.995 -34.900 1.00 11.14 C ATOM 314 C SER A 26 -1.326 13.893 -36.368 1.00 13.44 C ATOM 315 O SER A 26 -0.770 14.580 -37.224 1.00 41.44 O ATOM 316 CB SER A 26 0.190 12.991 -34.594 1.00 31.00 C ATOM 317 OG SER A 26 0.912 13.367 -33.434 1.00 41.53 O ATOM 0 H SER A 26 -2.058 12.861 -33.550 1.00 73.10 H new ATOM 0 HA SER A 26 -0.555 15.004 -34.712 1.00 11.14 H new ATOM 0 HB2 SER A 26 -0.239 11.999 -34.453 1.00 31.00 H new ATOM 0 HB3 SER A 26 0.869 12.926 -35.444 1.00 31.00 H new ATOM 0 HG SER A 26 0.488 12.973 -32.643 1.00 41.53 H new ATOM 323 N ARG A 27 -2.297 13.031 -36.650 1.00 14.15 N ATOM 324 CA ARG A 27 -2.775 12.838 -38.013 1.00 71.43 C ATOM 325 C ARG A 27 -1.617 12.519 -38.955 1.00 13.31 C ATOM 326 O ARG A 27 -0.508 12.221 -38.512 1.00 11.23 O ATOM 327 CB ARG A 27 -3.514 14.086 -38.500 1.00 24.13 C ATOM 328 CG ARG A 27 -4.913 14.229 -37.923 1.00 44.40 C ATOM 329 CD ARG A 27 -5.074 15.542 -37.173 1.00 1.14 C ATOM 330 NE ARG A 27 -6.433 16.067 -37.275 1.00 2.45 N ATOM 331 CZ ARG A 27 -6.937 16.968 -36.438 1.00 73.50 C ATOM 332 NH1 ARG A 27 -6.199 17.440 -35.443 1.00 51.23 N ATOM 333 NH2 ARG A 27 -8.183 17.397 -36.596 1.00 42.00 N ATOM 0 H ARG A 27 -2.768 12.455 -35.952 1.00 14.15 H new ATOM 0 HA ARG A 27 -3.464 11.994 -38.013 1.00 71.43 H new ATOM 0 HB2 ARG A 27 -2.930 14.969 -38.239 1.00 24.13 H new ATOM 0 HB3 ARG A 27 -3.580 14.058 -39.588 1.00 24.13 H new ATOM 0 HG2 ARG A 27 -5.647 14.176 -38.727 1.00 44.40 H new ATOM 0 HG3 ARG A 27 -5.117 13.397 -37.250 1.00 44.40 H new ATOM 0 HD2 ARG A 27 -4.821 15.393 -36.123 1.00 1.14 H new ATOM 0 HD3 ARG A 27 -4.371 16.275 -37.570 1.00 1.14 H new ATOM 0 HE ARG A 27 -7.027 15.724 -38.029 1.00 2.45 H new ATOM 0 HH11 ARG A 27 -5.241 17.112 -35.318 1.00 51.23 H new ATOM 0 HH12 ARG A 27 -6.589 18.131 -34.802 1.00 51.23 H new ATOM 0 HH21 ARG A 27 -8.754 17.035 -37.360 1.00 42.00 H new ATOM 0 HH22 ARG A 27 -8.570 18.088 -35.954 1.00 42.00 H new TER 347 ARG A 27