USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=6 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+ -166:sc= -0.0731 (180deg=-0.311) 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 -117:sc= -3.15! (180deg=-7.32!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 137:sc= -1.76 (180deg=-4.99!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.726 1.282 -0.768 1.00 35.05 N ATOM 2 CA LYS A 1 2.546 -0.014 -1.410 1.00 71.51 C ATOM 3 C LYS A 1 1.596 0.094 -2.598 1.00 53.23 C ATOM 4 O LYS A 1 1.686 -0.681 -3.551 1.00 33.11 O ATOM 5 CB LYS A 1 2.008 -1.035 -0.405 1.00 15.24 C ATOM 6 CG LYS A 1 2.109 -2.473 -0.884 1.00 13.43 C ATOM 7 CD LYS A 1 0.854 -2.903 -1.625 1.00 41.23 C ATOM 8 CE LYS A 1 1.174 -3.896 -2.732 1.00 52.11 C ATOM 9 NZ LYS A 1 1.248 -5.292 -2.220 1.00 61.21 N ATOM 0 H1 LYS A 1 3.542 1.240 -0.125 1.00 35.05 H new ATOM 0 H2 LYS A 1 2.893 2.008 -1.493 1.00 35.05 H new ATOM 0 H3 LYS A 1 1.871 1.523 -0.227 1.00 35.05 H new ATOM 0 HA LYS A 1 3.518 -0.348 -1.773 1.00 71.51 H new ATOM 0 HB2 LYS A 1 2.556 -0.934 0.532 1.00 15.24 H new ATOM 0 HB3 LYS A 1 0.964 -0.805 -0.190 1.00 15.24 H new ATOM 0 HG2 LYS A 1 2.974 -2.579 -1.539 1.00 13.43 H new ATOM 0 HG3 LYS A 1 2.272 -3.131 -0.031 1.00 13.43 H new ATOM 0 HD2 LYS A 1 0.152 -3.353 -0.923 1.00 41.23 H new ATOM 0 HD3 LYS A 1 0.363 -2.028 -2.050 1.00 41.23 H new ATOM 0 HE2 LYS A 1 0.411 -3.834 -3.508 1.00 52.11 H new ATOM 0 HE3 LYS A 1 2.123 -3.629 -3.197 1.00 52.11 H new ATOM 0 HZ1 LYS A 1 1.468 -5.938 -3.005 1.00 61.21 H new ATOM 0 HZ2 LYS A 1 1.993 -5.358 -1.498 1.00 61.21 H new ATOM 0 HZ3 LYS A 1 0.334 -5.556 -1.799 1.00 61.21 H new ATOM 23 N HIS A 2 0.686 1.062 -2.537 1.00 22.35 N ATOM 24 CA HIS A 2 -0.279 1.273 -3.609 1.00 75.21 C ATOM 25 C HIS A 2 0.389 1.909 -4.824 1.00 53.31 C ATOM 26 O HIS A 2 -0.263 2.179 -5.832 1.00 72.15 O ATOM 27 CB HIS A 2 -1.428 2.157 -3.123 1.00 34.31 C ATOM 28 CG HIS A 2 -2.515 1.397 -2.426 1.00 50.12 C ATOM 29 ND1 HIS A 2 -3.537 0.759 -3.097 1.00 43.14 N ATOM 30 CD2 HIS A 2 -2.735 1.174 -1.109 1.00 61.34 C ATOM 31 CE1 HIS A 2 -4.339 0.178 -2.224 1.00 21.43 C ATOM 32 NE2 HIS A 2 -3.874 0.414 -1.010 1.00 73.30 N ATOM 0 H HIS A 2 0.597 1.712 -1.756 1.00 22.35 H new ATOM 0 HA HIS A 2 -0.677 0.302 -3.902 1.00 75.21 H new ATOM 0 HB2 HIS A 2 -1.032 2.913 -2.445 1.00 34.31 H new ATOM 0 HB3 HIS A 2 -1.855 2.686 -3.976 1.00 34.31 H new ATOM 0 HD2 HIS A 2 -2.128 1.528 -0.289 1.00 61.34 H new ATOM 0 HE1 HIS A 2 -5.224 -0.393 -2.462 1.00 21.43 H new ATOM 0 HE2 HIS A 2 -4.293 0.085 -0.140 1.00 73.30 H new ATOM 40 N MET A 3 1.692 2.147 -4.720 1.00 0.22 N ATOM 41 CA MET A 3 2.448 2.752 -5.811 1.00 32.33 C ATOM 42 C MET A 3 2.497 1.822 -7.019 1.00 23.54 C ATOM 43 O MET A 3 2.537 2.275 -8.162 1.00 0.22 O ATOM 44 CB MET A 3 3.868 3.086 -5.351 1.00 42.35 C ATOM 45 CG MET A 3 4.552 1.948 -4.612 1.00 60.42 C ATOM 46 SD MET A 3 5.951 1.268 -5.525 1.00 33.02 S ATOM 47 CE MET A 3 5.438 -0.438 -5.709 1.00 20.32 C ATOM 0 H MET A 3 2.247 1.930 -3.892 1.00 0.22 H new ATOM 0 HA MET A 3 1.943 3.672 -6.104 1.00 32.33 H new ATOM 0 HB2 MET A 3 4.468 3.356 -6.220 1.00 42.35 H new ATOM 0 HB3 MET A 3 3.834 3.961 -4.702 1.00 42.35 H new ATOM 0 HG2 MET A 3 4.896 2.305 -3.641 1.00 60.42 H new ATOM 0 HG3 MET A 3 3.828 1.156 -4.422 1.00 60.42 H new ATOM 0 HE1 MET A 3 6.141 -1.088 -5.188 1.00 20.32 H new ATOM 0 HE2 MET A 3 4.442 -0.566 -5.284 1.00 20.32 H new ATOM 0 HE3 MET A 3 5.418 -0.700 -6.767 1.00 20.32 H new ATOM 57 N ALA A 4 2.495 0.519 -6.757 1.00 21.50 N ATOM 58 CA ALA A 4 2.538 -0.475 -7.823 1.00 10.21 C ATOM 59 C ALA A 4 1.214 -0.529 -8.577 1.00 15.33 C ATOM 60 O ALA A 4 1.188 -0.693 -9.796 1.00 0.04 O ATOM 61 CB ALA A 4 2.880 -1.844 -7.255 1.00 24.12 C ATOM 0 H ALA A 4 2.464 0.127 -5.816 1.00 21.50 H new ATOM 0 HA ALA A 4 3.316 -0.182 -8.528 1.00 10.21 H new ATOM 0 HB1 ALA A 4 2.909 -2.576 -8.062 1.00 24.12 H new ATOM 0 HB2 ALA A 4 3.854 -1.803 -6.768 1.00 24.12 H new ATOM 0 HB3 ALA A 4 2.123 -2.136 -6.527 1.00 24.12 H new ATOM 67 N GLY A 5 0.114 -0.390 -7.842 1.00 73.04 N ATOM 68 CA GLY A 5 -1.200 -0.427 -8.459 1.00 5.20 C ATOM 69 C GLY A 5 -1.496 0.822 -9.266 1.00 34.42 C ATOM 70 O GLY A 5 -1.970 0.739 -10.398 1.00 73.34 O ATOM 0 H GLY A 5 0.109 -0.253 -6.831 1.00 73.04 H new ATOM 0 HA2 GLY A 5 -1.269 -1.300 -9.108 1.00 5.20 H new ATOM 0 HA3 GLY A 5 -1.958 -0.544 -7.685 1.00 5.20 H new ATOM 74 N ALA A 6 -1.219 1.982 -8.681 1.00 4.22 N ATOM 75 CA ALA A 6 -1.459 3.253 -9.353 1.00 4.10 C ATOM 76 C ALA A 6 -0.526 3.428 -10.546 1.00 64.35 C ATOM 77 O ALA A 6 -0.916 3.977 -11.576 1.00 60.23 O ATOM 78 CB ALA A 6 -1.290 4.407 -8.376 1.00 11.13 C ATOM 0 H ALA A 6 -0.828 2.068 -7.743 1.00 4.22 H new ATOM 0 HA ALA A 6 -2.484 3.252 -9.723 1.00 4.10 H new ATOM 0 HB1 ALA A 6 -1.472 5.350 -8.892 1.00 11.13 H new ATOM 0 HB2 ALA A 6 -2.001 4.298 -7.557 1.00 11.13 H new ATOM 0 HB3 ALA A 6 -0.275 4.401 -7.978 1.00 11.13 H new ATOM 84 N ALA A 7 0.709 2.958 -10.400 1.00 72.44 N ATOM 85 CA ALA A 7 1.697 3.061 -11.467 1.00 72.11 C ATOM 86 C ALA A 7 1.359 2.123 -12.621 1.00 22.42 C ATOM 87 O ALA A 7 1.493 2.486 -13.789 1.00 3.43 O ATOM 88 CB ALA A 7 3.088 2.760 -10.929 1.00 72.11 C ATOM 0 H ALA A 7 1.049 2.502 -9.553 1.00 72.44 H new ATOM 0 HA ALA A 7 1.680 4.082 -11.847 1.00 72.11 H new ATOM 0 HB1 ALA A 7 3.816 2.841 -11.736 1.00 72.11 H new ATOM 0 HB2 ALA A 7 3.337 3.474 -10.144 1.00 72.11 H new ATOM 0 HB3 ALA A 7 3.109 1.750 -10.521 1.00 72.11 H new ATOM 94 N ALA A 8 0.921 0.913 -12.285 1.00 45.42 N ATOM 95 CA ALA A 8 0.564 -0.076 -13.294 1.00 34.55 C ATOM 96 C ALA A 8 -0.657 0.369 -14.091 1.00 74.01 C ATOM 97 O ALA A 8 -0.667 0.298 -15.320 1.00 14.44 O ATOM 98 CB ALA A 8 0.306 -1.426 -12.640 1.00 71.10 C ATOM 0 H ALA A 8 0.805 0.595 -11.323 1.00 45.42 H new ATOM 0 HA ALA A 8 1.401 -0.172 -13.985 1.00 34.55 H new ATOM 0 HB1 ALA A 8 0.040 -2.156 -13.405 1.00 71.10 H new ATOM 0 HB2 ALA A 8 1.205 -1.756 -12.120 1.00 71.10 H new ATOM 0 HB3 ALA A 8 -0.513 -1.334 -11.926 1.00 71.10 H new ATOM 104 N ALA A 9 -1.685 0.827 -13.384 1.00 73.02 N ATOM 105 CA ALA A 9 -2.911 1.285 -14.027 1.00 2.02 C ATOM 106 C ALA A 9 -2.679 2.587 -14.786 1.00 61.24 C ATOM 107 O ALA A 9 -3.243 2.800 -15.859 1.00 25.01 O ATOM 108 CB ALA A 9 -4.014 1.464 -12.994 1.00 25.32 C ATOM 0 H ALA A 9 -1.693 0.891 -12.366 1.00 73.02 H new ATOM 0 HA ALA A 9 -3.221 0.526 -14.745 1.00 2.02 H new ATOM 0 HB1 ALA A 9 -4.923 1.806 -13.488 1.00 25.32 H new ATOM 0 HB2 ALA A 9 -4.206 0.512 -12.499 1.00 25.32 H new ATOM 0 HB3 ALA A 9 -3.703 2.202 -12.254 1.00 25.32 H new ATOM 114 N GLY A 10 -1.845 3.456 -14.222 1.00 74.30 N ATOM 115 CA GLY A 10 -1.555 4.726 -14.860 1.00 3.41 C ATOM 116 C GLY A 10 -0.663 4.574 -16.076 1.00 74.15 C ATOM 117 O GLY A 10 -0.820 5.293 -17.063 1.00 71.50 O ATOM 0 H GLY A 10 -1.365 3.303 -13.335 1.00 74.30 H new ATOM 0 HA2 GLY A 10 -2.490 5.202 -15.156 1.00 3.41 H new ATOM 0 HA3 GLY A 10 -1.074 5.389 -14.141 1.00 3.41 H new ATOM 121 N ALA A 11 0.276 3.636 -16.006 1.00 51.31 N ATOM 122 CA ALA A 11 1.195 3.392 -17.110 1.00 65.13 C ATOM 123 C ALA A 11 0.474 2.760 -18.296 1.00 51.30 C ATOM 124 O ALA A 11 0.695 3.142 -19.445 1.00 51.23 O ATOM 125 CB ALA A 11 2.343 2.503 -16.654 1.00 44.43 C ATOM 0 H ALA A 11 0.420 3.033 -15.196 1.00 51.31 H new ATOM 0 HA ALA A 11 1.598 4.352 -17.433 1.00 65.13 H new ATOM 0 HB1 ALA A 11 3.022 2.329 -17.489 1.00 44.43 H new ATOM 0 HB2 ALA A 11 2.883 2.993 -15.843 1.00 44.43 H new ATOM 0 HB3 ALA A 11 1.948 1.550 -16.303 1.00 44.43 H new ATOM 131 N VAL A 12 -0.389 1.791 -18.010 1.00 34.05 N ATOM 132 CA VAL A 12 -1.144 1.106 -19.053 1.00 0.45 C ATOM 133 C VAL A 12 -2.113 2.058 -19.744 1.00 51.35 C ATOM 134 O VAL A 12 -2.098 2.196 -20.968 1.00 32.03 O ATOM 135 CB VAL A 12 -1.933 -0.087 -18.483 1.00 20.43 C ATOM 136 CG1 VAL A 12 -0.993 -1.232 -18.137 1.00 34.52 C ATOM 137 CG2 VAL A 12 -2.738 0.339 -17.264 1.00 40.25 C ATOM 0 H VAL A 12 -0.583 1.462 -17.064 1.00 34.05 H new ATOM 0 HA VAL A 12 -0.419 0.739 -19.779 1.00 0.45 H new ATOM 0 HB VAL A 12 -2.629 -0.437 -19.245 1.00 20.43 H new ATOM 0 HG11 VAL A 12 -1.568 -2.066 -17.736 1.00 34.52 H new ATOM 0 HG12 VAL A 12 -0.465 -1.554 -19.035 1.00 34.52 H new ATOM 0 HG13 VAL A 12 -0.271 -0.898 -17.392 1.00 34.52 H new ATOM 0 HG21 VAL A 12 -3.289 -0.517 -16.875 1.00 40.25 H new ATOM 0 HG22 VAL A 12 -2.063 0.716 -16.496 1.00 40.25 H new ATOM 0 HG23 VAL A 12 -3.439 1.124 -17.547 1.00 40.25 H new ATOM 147 N VAL A 13 -2.956 2.715 -18.953 1.00 63.31 N ATOM 148 CA VAL A 13 -3.932 3.656 -19.489 1.00 22.10 C ATOM 149 C VAL A 13 -3.244 4.815 -20.202 1.00 21.24 C ATOM 150 O VAL A 13 -3.696 5.268 -21.252 1.00 72.44 O ATOM 151 CB VAL A 13 -4.839 4.217 -18.378 1.00 32.21 C ATOM 152 CG1 VAL A 13 -5.874 5.167 -18.962 1.00 24.11 C ATOM 153 CG2 VAL A 13 -5.513 3.084 -17.618 1.00 44.01 C ATOM 0 H VAL A 13 -2.982 2.613 -17.938 1.00 63.31 H new ATOM 0 HA VAL A 13 -4.544 3.105 -20.204 1.00 22.10 H new ATOM 0 HB VAL A 13 -4.221 4.778 -17.677 1.00 32.21 H new ATOM 0 HG11 VAL A 13 -6.506 5.553 -18.162 1.00 24.11 H new ATOM 0 HG12 VAL A 13 -5.368 5.996 -19.458 1.00 24.11 H new ATOM 0 HG13 VAL A 13 -6.490 4.633 -19.685 1.00 24.11 H new ATOM 0 HG21 VAL A 13 -6.150 3.498 -16.837 1.00 44.01 H new ATOM 0 HG22 VAL A 13 -6.119 2.495 -18.306 1.00 44.01 H new ATOM 0 HG23 VAL A 13 -4.753 2.446 -17.166 1.00 44.01 H new ATOM 163 N GLY A 14 -2.146 5.291 -19.622 1.00 50.11 N ATOM 164 CA GLY A 14 -1.412 6.393 -20.216 1.00 14.51 C ATOM 165 C GLY A 14 -0.818 6.035 -21.563 1.00 44.13 C ATOM 166 O GLY A 14 -0.697 6.887 -22.443 1.00 31.21 O ATOM 0 H GLY A 14 -1.752 4.933 -18.752 1.00 50.11 H new ATOM 0 HA2 GLY A 14 -2.078 7.248 -20.332 1.00 14.51 H new ATOM 0 HA3 GLY A 14 -0.614 6.700 -19.540 1.00 14.51 H new ATOM 170 N GLY A 15 -0.443 4.770 -21.726 1.00 22.34 N ATOM 171 CA GLY A 15 0.140 4.323 -22.978 1.00 10.45 C ATOM 172 C GLY A 15 -0.877 4.257 -24.099 1.00 72.24 C ATOM 173 O GLY A 15 -0.650 4.790 -25.186 1.00 63.34 O ATOM 0 H GLY A 15 -0.533 4.046 -21.013 1.00 22.34 H new ATOM 0 HA2 GLY A 15 0.946 5.000 -23.262 1.00 10.45 H new ATOM 0 HA3 GLY A 15 0.585 3.338 -22.837 1.00 10.45 H new ATOM 177 N LEU A 16 -2.002 3.600 -23.838 1.00 23.31 N ATOM 178 CA LEU A 16 -3.058 3.463 -24.835 1.00 2.40 C ATOM 179 C LEU A 16 -3.771 4.793 -25.058 1.00 42.22 C ATOM 180 O LEU A 16 -4.082 5.160 -26.191 1.00 3.25 O ATOM 181 CB LEU A 16 -4.065 2.399 -24.397 1.00 72.34 C ATOM 182 CG LEU A 16 -4.681 2.587 -23.011 1.00 12.34 C ATOM 183 CD1 LEU A 16 -6.153 2.953 -23.125 1.00 41.14 C ATOM 184 CD2 LEU A 16 -4.506 1.328 -22.174 1.00 14.43 C ATOM 0 H LEU A 16 -2.206 3.154 -22.944 1.00 23.31 H new ATOM 0 HA LEU A 16 -2.599 3.155 -25.775 1.00 2.40 H new ATOM 0 HB2 LEU A 16 -4.871 2.368 -25.130 1.00 72.34 H new ATOM 0 HB3 LEU A 16 -3.571 1.428 -24.424 1.00 72.34 H new ATOM 0 HG LEU A 16 -4.162 3.406 -22.513 1.00 12.34 H new ATOM 0 HD11 LEU A 16 -6.574 3.083 -22.128 1.00 41.14 H new ATOM 0 HD12 LEU A 16 -6.254 3.882 -23.685 1.00 41.14 H new ATOM 0 HD13 LEU A 16 -6.687 2.157 -23.643 1.00 41.14 H new ATOM 0 HD21 LEU A 16 -4.951 1.480 -21.190 1.00 14.43 H new ATOM 0 HD22 LEU A 16 -4.998 0.491 -22.669 1.00 14.43 H new ATOM 0 HD23 LEU A 16 -3.444 1.110 -22.062 1.00 14.43 H new ATOM 196 N GLY A 17 -4.025 5.513 -23.969 1.00 72.23 N ATOM 197 CA GLY A 17 -4.698 6.795 -24.068 1.00 3.01 C ATOM 198 C GLY A 17 -3.837 7.852 -24.731 1.00 61.45 C ATOM 199 O GLY A 17 -4.326 8.649 -25.530 1.00 71.15 O ATOM 0 H GLY A 17 -3.777 5.231 -23.021 1.00 72.23 H new ATOM 0 HA2 GLY A 17 -5.621 6.674 -24.635 1.00 3.01 H new ATOM 0 HA3 GLY A 17 -4.979 7.133 -23.070 1.00 3.01 H new ATOM 203 N GLY A 18 -2.550 7.859 -24.398 1.00 44.14 N ATOM 204 CA GLY A 18 -1.640 8.831 -24.975 1.00 42.44 C ATOM 205 C GLY A 18 -1.426 8.616 -26.461 1.00 32.55 C ATOM 206 O GLY A 18 -1.210 9.569 -27.209 1.00 0.22 O ATOM 0 H GLY A 18 -2.121 7.209 -23.739 1.00 44.14 H new ATOM 0 HA2 GLY A 18 -2.032 9.834 -24.809 1.00 42.44 H new ATOM 0 HA3 GLY A 18 -0.680 8.775 -24.461 1.00 42.44 H new ATOM 210 N TYR A 19 -1.485 7.359 -26.888 1.00 50.45 N ATOM 211 CA TYR A 19 -1.292 7.021 -28.294 1.00 32.15 C ATOM 212 C TYR A 19 -2.483 7.476 -29.132 1.00 3.30 C ATOM 213 O TYR A 19 -2.336 8.280 -30.052 1.00 15.50 O ATOM 214 CB TYR A 19 -1.089 5.513 -28.453 1.00 43.33 C ATOM 215 CG TYR A 19 -0.930 5.073 -29.891 1.00 21.31 C ATOM 216 CD1 TYR A 19 -0.629 5.990 -30.890 1.00 60.32 C ATOM 217 CD2 TYR A 19 -1.080 3.739 -30.250 1.00 22.44 C ATOM 218 CE1 TYR A 19 -0.484 5.592 -32.205 1.00 22.40 C ATOM 219 CE2 TYR A 19 -0.935 3.331 -31.562 1.00 10.13 C ATOM 220 CZ TYR A 19 -0.638 4.261 -32.536 1.00 5.33 C ATOM 221 OH TYR A 19 -0.492 3.860 -33.844 1.00 53.51 O ATOM 0 H TYR A 19 -1.665 6.558 -26.282 1.00 50.45 H new ATOM 0 HA TYR A 19 -0.402 7.541 -28.648 1.00 32.15 H new ATOM 0 HB2 TYR A 19 -0.206 5.212 -27.890 1.00 43.33 H new ATOM 0 HB3 TYR A 19 -1.940 4.992 -28.014 1.00 43.33 H new ATOM 0 HD1 TYR A 19 -0.506 7.032 -30.634 1.00 60.32 H new ATOM 0 HD2 TYR A 19 -1.314 3.008 -29.490 1.00 22.44 H new ATOM 0 HE1 TYR A 19 -0.251 6.318 -32.970 1.00 22.40 H new ATOM 0 HE2 TYR A 19 -1.054 2.290 -31.823 1.00 10.13 H new ATOM 0 HH TYR A 19 -0.631 2.892 -33.907 1.00 53.51 H new ATOM 231 N MET A 20 -3.661 6.956 -28.806 1.00 33.11 N ATOM 232 CA MET A 20 -4.878 7.310 -29.527 1.00 73.12 C ATOM 233 C MET A 20 -5.049 8.824 -29.596 1.00 3.22 C ATOM 234 O MET A 20 -5.085 9.407 -30.681 1.00 32.54 O ATOM 235 CB MET A 20 -6.098 6.678 -28.854 1.00 21.23 C ATOM 236 CG MET A 20 -6.106 6.833 -27.342 1.00 3.14 C ATOM 237 SD MET A 20 -7.170 5.629 -26.525 1.00 75.42 S ATOM 238 CE MET A 20 -6.557 4.101 -27.231 1.00 22.02 C ATOM 0 H MET A 20 -3.799 6.288 -28.047 1.00 33.11 H new ATOM 0 HA MET A 20 -4.792 6.925 -30.543 1.00 73.12 H new ATOM 0 HB2 MET A 20 -7.002 7.129 -29.262 1.00 21.23 H new ATOM 0 HB3 MET A 20 -6.131 5.617 -29.103 1.00 21.23 H new ATOM 0 HG2 MET A 20 -5.089 6.728 -26.965 1.00 3.14 H new ATOM 0 HG3 MET A 20 -6.439 7.839 -27.086 1.00 3.14 H new ATOM 0 HE1 MET A 20 -6.470 3.348 -26.448 1.00 22.02 H new ATOM 0 HE2 MET A 20 -7.249 3.750 -27.997 1.00 22.02 H new ATOM 0 HE3 MET A 20 -5.578 4.274 -27.679 1.00 22.02 H new ATOM 248 N LEU A 21 -5.153 9.457 -28.432 1.00 62.42 N ATOM 249 CA LEU A 21 -5.320 10.904 -28.360 1.00 43.02 C ATOM 250 C LEU A 21 -4.120 11.621 -28.971 1.00 54.55 C ATOM 251 O LEU A 21 -4.234 12.753 -29.441 1.00 1.04 O ATOM 252 CB LEU A 21 -5.505 11.344 -26.907 1.00 54.21 C ATOM 253 CG LEU A 21 -6.789 12.117 -26.599 1.00 24.55 C ATOM 254 CD1 LEU A 21 -8.011 11.261 -26.894 1.00 43.12 C ATOM 255 CD2 LEU A 21 -6.797 12.579 -25.149 1.00 31.02 C ATOM 0 H LEU A 21 -5.125 8.990 -27.525 1.00 62.42 H new ATOM 0 HA LEU A 21 -6.210 11.171 -28.930 1.00 43.02 H new ATOM 0 HB2 LEU A 21 -5.477 10.458 -26.273 1.00 54.21 H new ATOM 0 HB3 LEU A 21 -4.654 11.964 -26.625 1.00 54.21 H new ATOM 0 HG LEU A 21 -6.824 12.997 -27.241 1.00 24.55 H new ATOM 0 HD11 LEU A 21 -8.915 11.827 -26.669 1.00 43.12 H new ATOM 0 HD12 LEU A 21 -8.012 10.979 -27.947 1.00 43.12 H new ATOM 0 HD13 LEU A 21 -7.983 10.362 -26.278 1.00 43.12 H new ATOM 0 HD21 LEU A 21 -7.717 13.127 -24.947 1.00 31.02 H new ATOM 0 HD22 LEU A 21 -6.739 11.712 -24.491 1.00 31.02 H new ATOM 0 HD23 LEU A 21 -5.941 13.229 -24.970 1.00 31.02 H new ATOM 267 N GLY A 22 -2.971 10.954 -28.964 1.00 64.52 N ATOM 268 CA GLY A 22 -1.767 11.542 -29.522 1.00 53.04 C ATOM 269 C GLY A 22 -1.798 11.598 -31.037 1.00 21.12 C ATOM 270 O GLY A 22 -1.596 12.658 -31.630 1.00 33.41 O ATOM 0 H GLY A 22 -2.852 10.016 -28.582 1.00 64.52 H new ATOM 0 HA2 GLY A 22 -1.642 12.550 -29.127 1.00 53.04 H new ATOM 0 HA3 GLY A 22 -0.901 10.963 -29.200 1.00 53.04 H new ATOM 274 N SER A 23 -2.049 10.454 -31.665 1.00 32.43 N ATOM 275 CA SER A 23 -2.100 10.375 -33.120 1.00 1.30 C ATOM 276 C SER A 23 -3.387 10.998 -33.653 1.00 23.00 C ATOM 277 O SER A 23 -3.425 11.510 -34.771 1.00 65.25 O ATOM 278 CB SER A 23 -1.997 8.919 -33.577 1.00 50.14 C ATOM 279 OG SER A 23 -3.031 8.597 -34.492 1.00 2.53 O ATOM 0 H SER A 23 -2.220 9.569 -31.189 1.00 32.43 H new ATOM 0 HA SER A 23 -1.254 10.934 -33.519 1.00 1.30 H new ATOM 0 HB2 SER A 23 -1.027 8.749 -34.045 1.00 50.14 H new ATOM 0 HB3 SER A 23 -2.054 8.258 -32.712 1.00 50.14 H new ATOM 0 HG SER A 23 -2.942 7.662 -34.770 1.00 2.53 H new ATOM 285 N ALA A 24 -4.439 10.950 -32.843 1.00 74.23 N ATOM 286 CA ALA A 24 -5.728 11.510 -33.231 1.00 42.33 C ATOM 287 C ALA A 24 -5.644 13.025 -33.384 1.00 42.24 C ATOM 288 O ALA A 24 -6.161 13.591 -34.347 1.00 70.54 O ATOM 289 CB ALA A 24 -6.794 11.139 -32.211 1.00 4.43 C ATOM 0 H ALA A 24 -4.424 10.529 -31.914 1.00 74.23 H new ATOM 0 HA ALA A 24 -6.004 11.088 -34.197 1.00 42.33 H new ATOM 0 HB1 ALA A 24 -7.751 11.564 -32.514 1.00 4.43 H new ATOM 0 HB2 ALA A 24 -6.881 10.054 -32.154 1.00 4.43 H new ATOM 0 HB3 ALA A 24 -6.515 11.533 -31.234 1.00 4.43 H new ATOM 295 N MET A 25 -4.990 13.677 -32.428 1.00 64.54 N ATOM 296 CA MET A 25 -4.838 15.127 -32.458 1.00 60.44 C ATOM 297 C MET A 25 -3.728 15.537 -33.421 1.00 1.45 C ATOM 298 O MET A 25 -3.744 16.640 -33.967 1.00 3.43 O ATOM 299 CB MET A 25 -4.536 15.658 -31.056 1.00 10.30 C ATOM 300 CG MET A 25 -5.648 16.520 -30.480 1.00 72.32 C ATOM 301 SD MET A 25 -6.909 15.550 -29.632 1.00 35.22 S ATOM 302 CE MET A 25 -7.222 16.579 -28.199 1.00 45.15 C ATOM 0 H MET A 25 -4.557 13.224 -31.623 1.00 64.54 H new ATOM 0 HA MET A 25 -5.776 15.559 -32.808 1.00 60.44 H new ATOM 0 HB2 MET A 25 -4.358 14.815 -30.388 1.00 10.30 H new ATOM 0 HB3 MET A 25 -3.615 16.240 -31.088 1.00 10.30 H new ATOM 0 HG2 MET A 25 -5.220 17.241 -29.783 1.00 72.32 H new ATOM 0 HG3 MET A 25 -6.113 17.091 -31.284 1.00 72.32 H new ATOM 0 HE1 MET A 25 -7.983 16.111 -27.574 1.00 45.15 H new ATOM 0 HE2 MET A 25 -6.302 16.694 -27.626 1.00 45.15 H new ATOM 0 HE3 MET A 25 -7.572 17.559 -28.524 1.00 45.15 H new ATOM 312 N SER A 26 -2.765 14.643 -33.623 1.00 13.41 N ATOM 313 CA SER A 26 -1.645 14.915 -34.516 1.00 52.11 C ATOM 314 C SER A 26 -2.090 14.870 -35.975 1.00 31.12 C ATOM 315 O SER A 26 -1.560 15.592 -36.820 1.00 20.35 O ATOM 316 CB SER A 26 -0.522 13.903 -34.282 1.00 42.32 C ATOM 317 OG SER A 26 0.413 13.923 -35.347 1.00 54.33 O ATOM 0 H SER A 26 -2.738 13.724 -33.180 1.00 13.41 H new ATOM 0 HA SER A 26 -1.273 15.916 -34.298 1.00 52.11 H new ATOM 0 HB2 SER A 26 -0.014 14.129 -33.344 1.00 42.32 H new ATOM 0 HB3 SER A 26 -0.944 12.903 -34.183 1.00 42.32 H new ATOM 0 HG SER A 26 1.121 13.269 -35.173 1.00 54.33 H new ATOM 323 N ARG A 27 -3.067 14.016 -36.262 1.00 53.35 N ATOM 324 CA ARG A 27 -3.584 13.875 -37.619 1.00 24.04 C ATOM 325 C ARG A 27 -5.070 13.532 -37.601 1.00 73.13 C ATOM 326 O ARG A 27 -5.797 13.828 -38.550 1.00 63.02 O ATOM 327 CB ARG A 27 -2.808 12.793 -38.372 1.00 73.30 C ATOM 328 CG ARG A 27 -3.005 11.396 -37.805 1.00 2.31 C ATOM 329 CD ARG A 27 -1.727 10.867 -37.172 1.00 14.44 C ATOM 330 NE ARG A 27 -0.774 10.397 -38.173 1.00 1.30 N ATOM 331 CZ ARG A 27 0.471 10.033 -37.888 1.00 62.30 C ATOM 332 NH1 ARG A 27 0.911 10.083 -36.638 1.00 52.42 N ATOM 333 NH2 ARG A 27 1.279 9.616 -38.854 1.00 64.24 N ATOM 0 H ARG A 27 -3.516 13.412 -35.574 1.00 53.35 H new ATOM 0 HA ARG A 27 -3.455 14.828 -38.132 1.00 24.04 H new ATOM 0 HB2 ARG A 27 -3.116 12.798 -39.418 1.00 73.30 H new ATOM 0 HB3 ARG A 27 -1.746 13.038 -38.351 1.00 73.30 H new ATOM 0 HG2 ARG A 27 -3.801 11.413 -37.061 1.00 2.31 H new ATOM 0 HG3 ARG A 27 -3.325 10.722 -38.599 1.00 2.31 H new ATOM 0 HD2 ARG A 27 -1.266 11.653 -36.574 1.00 14.44 H new ATOM 0 HD3 ARG A 27 -1.970 10.051 -36.492 1.00 14.44 H new ATOM 0 HE ARG A 27 -1.081 10.345 -39.144 1.00 1.30 H new ATOM 0 HH11 ARG A 27 0.293 10.402 -35.892 1.00 52.42 H new ATOM 0 HH12 ARG A 27 1.868 9.803 -36.423 1.00 52.42 H new ATOM 0 HH21 ARG A 27 0.944 9.575 -39.817 1.00 64.24 H new ATOM 0 HH22 ARG A 27 2.235 9.337 -38.634 1.00 64.24 H new TER 347 ARG A 27