USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 162 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 2 HIS : no HD1:sc= -0.0393 X(o=-0.039,f=-0.05) USER MOD Single : A 3 MET CE :methyl -132:sc= -3.15! (180deg=-7.28!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 133:sc= -1.89 (180deg=-4.78!) 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 93:sc= 0.044 USER MOD ----------------------------------------------------------------- ATOM 23 N HIS A 2 -0.036 1.322 -2.142 1.00 4.32 N ATOM 24 CA HIS A 2 -0.955 1.560 -3.249 1.00 32.42 C ATOM 25 C HIS A 2 -0.208 2.078 -4.474 1.00 73.31 C ATOM 26 O HIS A 2 -0.812 2.350 -5.512 1.00 22.45 O ATOM 27 CB HIS A 2 -2.036 2.559 -2.836 1.00 75.20 C ATOM 28 CG HIS A 2 -3.241 2.539 -3.725 1.00 74.23 C ATOM 29 ND1 HIS A 2 -3.636 3.621 -4.483 1.00 4.40 N ATOM 30 CD2 HIS A 2 -4.140 1.558 -3.977 1.00 1.20 C ATOM 31 CE1 HIS A 2 -4.725 3.308 -5.161 1.00 14.22 C ATOM 32 NE2 HIS A 2 -5.052 2.061 -4.872 1.00 2.41 N ATOM 0 HA HIS A 2 -1.427 0.612 -3.507 1.00 32.42 H new ATOM 0 HB2 HIS A 2 -2.346 2.344 -1.813 1.00 75.20 H new ATOM 0 HB3 HIS A 2 -1.611 3.563 -2.836 1.00 75.20 H new ATOM 0 HD2 HIS A 2 -4.140 0.565 -3.553 1.00 1.20 H new ATOM 0 HE1 HIS A 2 -5.258 3.960 -5.837 1.00 14.22 H new ATOM 0 HE2 HIS A 2 -5.852 1.554 -5.252 1.00 2.41 H new ATOM 40 N MET A 3 1.108 2.212 -4.346 1.00 13.42 N ATOM 41 CA MET A 3 1.936 2.698 -5.443 1.00 64.43 C ATOM 42 C MET A 3 1.937 1.707 -6.603 1.00 55.25 C ATOM 43 O MET A 3 2.040 2.098 -7.766 1.00 11.54 O ATOM 44 CB MET A 3 3.369 2.937 -4.962 1.00 13.12 C ATOM 45 CG MET A 3 3.937 1.786 -4.148 1.00 33.11 C ATOM 46 SD MET A 3 5.303 0.955 -4.980 1.00 62.53 S ATOM 47 CE MET A 3 4.657 -0.711 -5.111 1.00 2.13 C ATOM 0 H MET A 3 1.623 1.991 -3.494 1.00 13.42 H new ATOM 0 HA MET A 3 1.515 3.641 -5.793 1.00 64.43 H new ATOM 0 HB2 MET A 3 4.010 3.110 -5.827 1.00 13.12 H new ATOM 0 HB3 MET A 3 3.395 3.845 -4.359 1.00 13.12 H new ATOM 0 HG2 MET A 3 4.279 2.162 -3.184 1.00 33.11 H new ATOM 0 HG3 MET A 3 3.146 1.064 -3.946 1.00 33.11 H new ATOM 0 HE1 MET A 3 5.412 -1.421 -4.774 1.00 2.13 H new ATOM 0 HE2 MET A 3 3.766 -0.806 -4.490 1.00 2.13 H new ATOM 0 HE3 MET A 3 4.399 -0.921 -6.149 1.00 2.13 H new ATOM 57 N ALA A 4 1.820 0.423 -6.280 1.00 4.52 N ATOM 58 CA ALA A 4 1.805 -0.622 -7.295 1.00 64.03 C ATOM 59 C ALA A 4 0.499 -0.605 -8.081 1.00 71.25 C ATOM 60 O ALA A 4 0.488 -0.827 -9.291 1.00 61.44 O ATOM 61 CB ALA A 4 2.020 -1.985 -6.653 1.00 53.32 C ATOM 0 H ALA A 4 1.734 0.082 -5.323 1.00 4.52 H new ATOM 0 HA ALA A 4 2.620 -0.429 -7.992 1.00 64.03 H new ATOM 0 HB1 ALA A 4 2.006 -2.756 -7.423 1.00 53.32 H new ATOM 0 HB2 ALA A 4 2.983 -1.999 -6.143 1.00 53.32 H new ATOM 0 HB3 ALA A 4 1.225 -2.177 -5.933 1.00 53.32 H new ATOM 67 N GLY A 5 -0.602 -0.340 -7.385 1.00 34.51 N ATOM 68 CA GLY A 5 -1.899 -0.301 -8.035 1.00 14.54 C ATOM 69 C GLY A 5 -2.073 0.926 -8.908 1.00 42.02 C ATOM 70 O GLY A 5 -2.526 0.826 -10.048 1.00 24.50 O ATOM 0 H GLY A 5 -0.619 -0.152 -6.383 1.00 34.51 H new ATOM 0 HA2 GLY A 5 -2.024 -1.197 -8.643 1.00 14.54 H new ATOM 0 HA3 GLY A 5 -2.682 -0.318 -7.277 1.00 14.54 H new ATOM 74 N ALA A 6 -1.713 2.088 -8.372 1.00 72.23 N ATOM 75 CA ALA A 6 -1.831 3.339 -9.111 1.00 32.11 C ATOM 76 C ALA A 6 -0.859 3.377 -10.286 1.00 35.45 C ATOM 77 O ALA A 6 -1.179 3.903 -11.351 1.00 1.42 O ATOM 78 CB ALA A 6 -1.590 4.523 -8.186 1.00 32.31 C ATOM 0 H ALA A 6 -1.337 2.189 -7.429 1.00 72.23 H new ATOM 0 HA ALA A 6 -2.844 3.403 -9.509 1.00 32.11 H new ATOM 0 HB1 ALA A 6 -1.681 5.451 -8.751 1.00 32.31 H new ATOM 0 HB2 ALA A 6 -2.327 4.513 -7.383 1.00 32.31 H new ATOM 0 HB3 ALA A 6 -0.589 4.454 -7.760 1.00 32.31 H new ATOM 84 N ALA A 7 0.328 2.815 -10.083 1.00 40.14 N ATOM 85 CA ALA A 7 1.346 2.784 -11.127 1.00 34.45 C ATOM 86 C ALA A 7 0.958 1.819 -12.242 1.00 43.24 C ATOM 87 O ALA A 7 1.149 2.112 -13.422 1.00 63.34 O ATOM 88 CB ALA A 7 2.694 2.397 -10.537 1.00 0.41 C ATOM 0 H ALA A 7 0.609 2.375 -9.206 1.00 40.14 H new ATOM 0 HA ALA A 7 1.423 3.783 -11.556 1.00 34.45 H new ATOM 0 HB1 ALA A 7 3.445 2.378 -11.327 1.00 0.41 H new ATOM 0 HB2 ALA A 7 2.983 3.126 -9.780 1.00 0.41 H new ATOM 0 HB3 ALA A 7 2.622 1.410 -10.081 1.00 0.41 H new ATOM 94 N ALA A 8 0.414 0.668 -11.861 1.00 40.32 N ATOM 95 CA ALA A 8 -0.001 -0.338 -12.830 1.00 71.40 C ATOM 96 C ALA A 8 -1.162 0.165 -13.681 1.00 70.33 C ATOM 97 O ALA A 8 -1.149 0.033 -14.905 1.00 14.42 O ATOM 98 CB ALA A 8 -0.385 -1.628 -12.120 1.00 11.14 C ATOM 0 H ALA A 8 0.251 0.409 -10.888 1.00 40.32 H new ATOM 0 HA ALA A 8 0.841 -0.537 -13.493 1.00 71.40 H new ATOM 0 HB1 ALA A 8 -0.693 -2.371 -12.856 1.00 11.14 H new ATOM 0 HB2 ALA A 8 0.472 -2.005 -11.561 1.00 11.14 H new ATOM 0 HB3 ALA A 8 -1.209 -1.434 -11.434 1.00 11.14 H new ATOM 104 N ALA A 9 -2.165 0.740 -13.026 1.00 5.34 N ATOM 105 CA ALA A 9 -3.332 1.264 -13.723 1.00 15.21 C ATOM 106 C ALA A 9 -2.976 2.503 -14.537 1.00 43.03 C ATOM 107 O ALA A 9 -3.495 2.708 -15.634 1.00 23.32 O ATOM 108 CB ALA A 9 -4.440 1.584 -12.730 1.00 74.22 C ATOM 0 H ALA A 9 -2.192 0.855 -12.013 1.00 5.34 H new ATOM 0 HA ALA A 9 -3.686 0.498 -14.413 1.00 15.21 H new ATOM 0 HB1 ALA A 9 -5.306 1.975 -13.264 1.00 74.22 H new ATOM 0 HB2 ALA A 9 -4.722 0.677 -12.195 1.00 74.22 H new ATOM 0 HB3 ALA A 9 -4.086 2.330 -12.018 1.00 74.22 H new ATOM 114 N GLY A 10 -2.086 3.328 -13.993 1.00 33.12 N ATOM 115 CA GLY A 10 -1.676 4.537 -14.683 1.00 14.13 C ATOM 116 C GLY A 10 -0.773 4.252 -15.866 1.00 20.51 C ATOM 117 O GLY A 10 -0.847 4.930 -16.890 1.00 1.12 O ATOM 0 H GLY A 10 -1.642 3.180 -13.087 1.00 33.12 H new ATOM 0 HA2 GLY A 10 -2.561 5.073 -15.026 1.00 14.13 H new ATOM 0 HA3 GLY A 10 -1.157 5.193 -13.984 1.00 14.13 H new ATOM 121 N ALA A 11 0.084 3.245 -15.725 1.00 53.21 N ATOM 122 CA ALA A 11 1.005 2.872 -16.791 1.00 30.50 C ATOM 123 C ALA A 11 0.261 2.242 -17.964 1.00 41.41 C ATOM 124 O ALA A 11 0.540 2.547 -19.124 1.00 34.20 O ATOM 125 CB ALA A 11 2.064 1.916 -16.262 1.00 5.21 C ATOM 0 H ALA A 11 0.159 2.674 -14.883 1.00 53.21 H new ATOM 0 HA ALA A 11 1.494 3.778 -17.149 1.00 30.50 H new ATOM 0 HB1 ALA A 11 2.745 1.645 -17.069 1.00 5.21 H new ATOM 0 HB2 ALA A 11 2.623 2.400 -15.461 1.00 5.21 H new ATOM 0 HB3 ALA A 11 1.583 1.017 -15.877 1.00 5.21 H new ATOM 131 N VAL A 12 -0.686 1.362 -17.655 1.00 11.51 N ATOM 132 CA VAL A 12 -1.471 0.690 -18.684 1.00 5.41 C ATOM 133 C VAL A 12 -2.341 1.683 -19.447 1.00 61.50 C ATOM 134 O VAL A 12 -2.287 1.757 -20.675 1.00 24.53 O ATOM 135 CB VAL A 12 -2.369 -0.405 -18.079 1.00 50.40 C ATOM 136 CG1 VAL A 12 -1.536 -1.603 -17.652 1.00 21.43 C ATOM 137 CG2 VAL A 12 -3.165 0.147 -16.906 1.00 3.51 C ATOM 0 H VAL A 12 -0.928 1.098 -16.700 1.00 11.51 H new ATOM 0 HA VAL A 12 -0.763 0.229 -19.372 1.00 5.41 H new ATOM 0 HB VAL A 12 -3.073 -0.736 -18.842 1.00 50.40 H new ATOM 0 HG11 VAL A 12 -2.188 -2.366 -17.227 1.00 21.43 H new ATOM 0 HG12 VAL A 12 -1.016 -2.012 -18.518 1.00 21.43 H new ATOM 0 HG13 VAL A 12 -0.807 -1.291 -16.904 1.00 21.43 H new ATOM 0 HG21 VAL A 12 -3.794 -0.640 -16.491 1.00 3.51 H new ATOM 0 HG22 VAL A 12 -2.480 0.507 -16.138 1.00 3.51 H new ATOM 0 HG23 VAL A 12 -3.792 0.970 -17.247 1.00 3.51 H new ATOM 147 N VAL A 13 -3.144 2.445 -18.711 1.00 43.04 N ATOM 148 CA VAL A 13 -4.025 3.435 -19.318 1.00 75.13 C ATOM 149 C VAL A 13 -3.227 4.496 -20.068 1.00 74.52 C ATOM 150 O VAL A 13 -3.616 4.930 -21.151 1.00 75.25 O ATOM 151 CB VAL A 13 -4.908 4.124 -18.261 1.00 4.45 C ATOM 152 CG1 VAL A 13 -5.844 5.127 -18.917 1.00 72.13 C ATOM 153 CG2 VAL A 13 -5.692 3.091 -17.466 1.00 4.23 C ATOM 0 H VAL A 13 -3.202 2.395 -17.694 1.00 43.04 H new ATOM 0 HA VAL A 13 -4.663 2.901 -20.022 1.00 75.13 H new ATOM 0 HB VAL A 13 -4.261 4.666 -17.571 1.00 4.45 H new ATOM 0 HG11 VAL A 13 -6.460 5.603 -18.154 1.00 72.13 H new ATOM 0 HG12 VAL A 13 -5.258 5.886 -19.436 1.00 72.13 H new ATOM 0 HG13 VAL A 13 -6.486 4.612 -19.632 1.00 72.13 H new ATOM 0 HG21 VAL A 13 -6.310 3.596 -16.724 1.00 4.23 H new ATOM 0 HG22 VAL A 13 -6.329 2.519 -18.141 1.00 4.23 H new ATOM 0 HG23 VAL A 13 -4.999 2.417 -16.963 1.00 4.23 H new ATOM 163 N GLY A 14 -2.107 4.909 -19.484 1.00 22.34 N ATOM 164 CA GLY A 14 -1.271 5.915 -20.111 1.00 5.32 C ATOM 165 C GLY A 14 -0.678 5.441 -21.423 1.00 4.12 C ATOM 166 O GLY A 14 -0.467 6.234 -22.339 1.00 44.13 O ATOM 0 H GLY A 14 -1.764 4.565 -18.587 1.00 22.34 H new ATOM 0 HA2 GLY A 14 -1.861 6.815 -20.286 1.00 5.32 H new ATOM 0 HA3 GLY A 14 -0.465 6.189 -19.430 1.00 5.32 H new ATOM 170 N GLY A 15 -0.406 4.142 -21.513 1.00 12.50 N ATOM 171 CA GLY A 15 0.165 3.587 -22.726 1.00 23.44 C ATOM 172 C GLY A 15 -0.828 3.547 -23.870 1.00 34.25 C ATOM 173 O GLY A 15 -0.533 4.003 -24.975 1.00 23.01 O ATOM 0 H GLY A 15 -0.571 3.465 -20.768 1.00 12.50 H new ATOM 0 HA2 GLY A 15 1.030 4.181 -23.021 1.00 23.44 H new ATOM 0 HA3 GLY A 15 0.524 2.578 -22.526 1.00 23.44 H new ATOM 177 N LEU A 16 -2.010 2.999 -23.606 1.00 65.12 N ATOM 178 CA LEU A 16 -3.051 2.899 -24.623 1.00 44.43 C ATOM 179 C LEU A 16 -3.645 4.270 -24.930 1.00 44.44 C ATOM 180 O LEU A 16 -3.898 4.603 -26.087 1.00 40.43 O ATOM 181 CB LEU A 16 -4.153 1.945 -24.161 1.00 12.21 C ATOM 182 CG LEU A 16 -4.782 2.254 -22.802 1.00 3.04 C ATOM 183 CD1 LEU A 16 -6.215 2.733 -22.973 1.00 2.24 C ATOM 184 CD2 LEU A 16 -4.731 1.029 -21.900 1.00 1.20 C ATOM 0 H LEU A 16 -2.271 2.617 -22.697 1.00 65.12 H new ATOM 0 HA LEU A 16 -2.598 2.507 -25.534 1.00 44.43 H new ATOM 0 HB2 LEU A 16 -4.943 1.943 -24.912 1.00 12.21 H new ATOM 0 HB3 LEU A 16 -3.742 0.936 -24.128 1.00 12.21 H new ATOM 0 HG LEU A 16 -4.208 3.052 -22.331 1.00 3.04 H new ATOM 0 HD11 LEU A 16 -6.646 2.948 -21.995 1.00 2.24 H new ATOM 0 HD12 LEU A 16 -6.226 3.637 -23.581 1.00 2.24 H new ATOM 0 HD13 LEU A 16 -6.802 1.957 -23.465 1.00 2.24 H new ATOM 0 HD21 LEU A 16 -5.183 1.267 -20.937 1.00 1.20 H new ATOM 0 HD22 LEU A 16 -5.280 0.211 -22.366 1.00 1.20 H new ATOM 0 HD23 LEU A 16 -3.693 0.731 -21.750 1.00 1.20 H new ATOM 196 N GLY A 17 -3.862 5.063 -23.885 1.00 55.13 N ATOM 197 CA GLY A 17 -4.423 6.390 -24.065 1.00 22.34 C ATOM 198 C GLY A 17 -3.462 7.336 -24.756 1.00 40.31 C ATOM 199 O GLY A 17 -3.865 8.130 -25.606 1.00 23.42 O ATOM 0 H GLY A 17 -3.660 4.811 -22.918 1.00 55.13 H new ATOM 0 HA2 GLY A 17 -5.340 6.317 -24.650 1.00 22.34 H new ATOM 0 HA3 GLY A 17 -4.696 6.801 -23.093 1.00 22.34 H new ATOM 203 N GLY A 18 -2.186 7.254 -24.390 1.00 53.40 N ATOM 204 CA GLY A 18 -1.186 8.117 -24.990 1.00 5.53 C ATOM 205 C GLY A 18 -0.958 7.809 -26.456 1.00 42.33 C ATOM 206 O GLY A 18 -0.646 8.702 -27.244 1.00 52.44 O ATOM 0 H GLY A 18 -1.828 6.605 -23.689 1.00 53.40 H new ATOM 0 HA2 GLY A 18 -1.497 9.156 -24.885 1.00 5.53 H new ATOM 0 HA3 GLY A 18 -0.246 8.009 -24.449 1.00 5.53 H new ATOM 210 N TYR A 19 -1.112 6.542 -26.824 1.00 1.14 N ATOM 211 CA TYR A 19 -0.917 6.117 -28.205 1.00 1.53 C ATOM 212 C TYR A 19 -2.046 6.626 -29.096 1.00 32.14 C ATOM 213 O TYR A 19 -1.813 7.367 -30.050 1.00 0.32 O ATOM 214 CB TYR A 19 -0.836 4.592 -28.285 1.00 14.11 C ATOM 215 CG TYR A 19 -0.683 4.067 -29.695 1.00 12.14 C ATOM 216 CD1 TYR A 19 -0.284 4.905 -30.729 1.00 72.41 C ATOM 217 CD2 TYR A 19 -0.938 2.734 -29.992 1.00 54.23 C ATOM 218 CE1 TYR A 19 -0.144 4.430 -32.019 1.00 24.33 C ATOM 219 CE2 TYR A 19 -0.799 2.250 -31.279 1.00 1.34 C ATOM 220 CZ TYR A 19 -0.402 3.102 -32.288 1.00 65.23 C ATOM 221 OH TYR A 19 -0.263 2.624 -33.571 1.00 62.13 O ATOM 0 H TYR A 19 -1.372 5.791 -26.185 1.00 1.14 H new ATOM 0 HA TYR A 19 0.021 6.542 -28.560 1.00 1.53 H new ATOM 0 HB2 TYR A 19 0.007 4.249 -27.685 1.00 14.11 H new ATOM 0 HB3 TYR A 19 -1.736 4.165 -27.843 1.00 14.11 H new ATOM 0 HD1 TYR A 19 -0.080 5.945 -30.521 1.00 72.41 H new ATOM 0 HD2 TYR A 19 -1.250 2.065 -29.204 1.00 54.23 H new ATOM 0 HE1 TYR A 19 0.166 5.095 -32.812 1.00 24.33 H new ATOM 0 HE2 TYR A 19 -1.000 1.211 -31.493 1.00 1.34 H new ATOM 0 HH TYR A 19 -0.482 1.669 -33.590 1.00 62.13 H new ATOM 231 N MET A 20 -3.271 6.222 -28.776 1.00 31.34 N ATOM 232 CA MET A 20 -4.438 6.637 -29.545 1.00 50.31 C ATOM 233 C MET A 20 -4.480 8.155 -29.692 1.00 40.10 C ATOM 234 O MET A 20 -4.444 8.682 -30.805 1.00 2.54 O ATOM 235 CB MET A 20 -5.721 6.143 -28.874 1.00 62.40 C ATOM 236 CG MET A 20 -5.750 6.375 -27.372 1.00 45.21 C ATOM 237 SD MET A 20 -6.929 5.306 -26.526 1.00 72.21 S ATOM 238 CE MET A 20 -6.429 3.699 -27.139 1.00 34.21 C ATOM 0 H MET A 20 -3.481 5.608 -27.989 1.00 31.34 H new ATOM 0 HA MET A 20 -4.363 6.195 -30.538 1.00 50.31 H new ATOM 0 HB2 MET A 20 -6.575 6.646 -29.327 1.00 62.40 H new ATOM 0 HB3 MET A 20 -5.837 5.077 -29.071 1.00 62.40 H new ATOM 0 HG2 MET A 20 -4.754 6.206 -26.963 1.00 45.21 H new ATOM 0 HG3 MET A 20 -6.003 7.417 -27.174 1.00 45.21 H new ATOM 0 HE1 MET A 20 -6.354 2.999 -26.307 1.00 34.21 H new ATOM 0 HE2 MET A 20 -7.168 3.336 -27.853 1.00 34.21 H new ATOM 0 HE3 MET A 20 -5.460 3.783 -27.631 1.00 34.21 H new ATOM 248 N LEU A 21 -4.557 8.852 -28.564 1.00 3.22 N ATOM 249 CA LEU A 21 -4.604 10.310 -28.567 1.00 42.21 C ATOM 250 C LEU A 21 -3.336 10.895 -29.182 1.00 20.34 C ATOM 251 O LEU A 21 -3.345 12.006 -29.709 1.00 3.34 O ATOM 252 CB LEU A 21 -4.784 10.838 -27.143 1.00 23.55 C ATOM 253 CG LEU A 21 -6.000 11.734 -26.907 1.00 43.22 C ATOM 254 CD1 LEU A 21 -5.862 13.035 -27.683 1.00 71.22 C ATOM 255 CD2 LEU A 21 -7.280 11.010 -27.299 1.00 2.34 C ATOM 0 H LEU A 21 -4.588 8.431 -27.635 1.00 3.22 H new ATOM 0 HA LEU A 21 -5.456 10.619 -29.173 1.00 42.21 H new ATOM 0 HB2 LEU A 21 -4.849 9.986 -26.467 1.00 23.55 H new ATOM 0 HB3 LEU A 21 -3.889 11.395 -26.868 1.00 23.55 H new ATOM 0 HG LEU A 21 -6.052 11.972 -25.845 1.00 43.22 H new ATOM 0 HD11 LEU A 21 -6.736 13.660 -27.503 1.00 71.22 H new ATOM 0 HD12 LEU A 21 -4.966 13.561 -27.355 1.00 71.22 H new ATOM 0 HD13 LEU A 21 -5.785 12.817 -28.748 1.00 71.22 H new ATOM 0 HD21 LEU A 21 -8.135 11.663 -27.124 1.00 2.34 H new ATOM 0 HD22 LEU A 21 -7.238 10.742 -28.355 1.00 2.34 H new ATOM 0 HD23 LEU A 21 -7.385 10.106 -26.699 1.00 2.34 H new ATOM 267 N GLY A 22 -2.246 10.136 -29.112 1.00 32.14 N ATOM 268 CA GLY A 22 -0.986 10.594 -29.667 1.00 12.43 C ATOM 269 C GLY A 22 -0.979 10.575 -31.182 1.00 70.13 C ATOM 270 O GLY A 22 -0.677 11.583 -31.821 1.00 61.44 O ATOM 0 H GLY A 22 -2.214 9.212 -28.681 1.00 32.14 H new ATOM 0 HA2 GLY A 22 -0.786 11.607 -29.319 1.00 12.43 H new ATOM 0 HA3 GLY A 22 -0.178 9.964 -29.295 1.00 12.43 H new ATOM 274 N SER A 23 -1.311 9.424 -31.759 1.00 51.54 N ATOM 275 CA SER A 23 -1.336 9.276 -33.210 1.00 14.12 C ATOM 276 C SER A 23 -2.555 9.975 -33.806 1.00 63.52 C ATOM 277 O SER A 23 -2.525 10.430 -34.949 1.00 72.21 O ATOM 278 CB SER A 23 -1.346 7.795 -33.592 1.00 64.21 C ATOM 279 OG SER A 23 -2.388 7.511 -34.509 1.00 51.21 O ATOM 0 H SER A 23 -1.566 8.581 -31.244 1.00 51.54 H new ATOM 0 HA SER A 23 -0.437 9.742 -33.614 1.00 14.12 H new ATOM 0 HB2 SER A 23 -0.386 7.523 -34.032 1.00 64.21 H new ATOM 0 HB3 SER A 23 -1.470 7.186 -32.696 1.00 64.21 H new ATOM 0 HG SER A 23 -2.371 6.558 -34.738 1.00 51.21 H new ATOM 285 N ALA A 24 -3.625 10.055 -33.023 1.00 33.32 N ATOM 286 CA ALA A 24 -4.854 10.699 -33.471 1.00 65.33 C ATOM 287 C ALA A 24 -4.640 12.192 -33.697 1.00 21.35 C ATOM 288 O ALA A 24 -5.087 12.748 -34.699 1.00 61.22 O ATOM 289 CB ALA A 24 -5.969 10.469 -32.462 1.00 3.51 C ATOM 0 H ALA A 24 -3.666 9.682 -32.075 1.00 33.32 H new ATOM 0 HA ALA A 24 -5.144 10.252 -34.422 1.00 65.33 H new ATOM 0 HB1 ALA A 24 -6.880 10.955 -32.810 1.00 3.51 H new ATOM 0 HB2 ALA A 24 -6.147 9.399 -32.354 1.00 3.51 H new ATOM 0 HB3 ALA A 24 -5.679 10.887 -31.498 1.00 3.51 H new ATOM 295 N MET A 25 -3.955 12.835 -32.757 1.00 4.00 N ATOM 296 CA MET A 25 -3.682 14.264 -32.854 1.00 42.32 C ATOM 297 C MET A 25 -2.521 14.533 -33.806 1.00 63.43 C ATOM 298 O MET A 25 -2.432 15.604 -34.406 1.00 74.22 O ATOM 299 CB MET A 25 -3.367 14.840 -31.472 1.00 50.33 C ATOM 300 CG MET A 25 -4.415 15.819 -30.969 1.00 14.13 C ATOM 301 SD MET A 25 -4.477 15.905 -29.169 1.00 12.43 S ATOM 302 CE MET A 25 -6.105 16.610 -28.919 1.00 61.03 C ATOM 0 H MET A 25 -3.579 12.389 -31.920 1.00 4.00 H new ATOM 0 HA MET A 25 -4.573 14.752 -33.249 1.00 42.32 H new ATOM 0 HB2 MET A 25 -3.274 14.021 -30.759 1.00 50.33 H new ATOM 0 HB3 MET A 25 -2.400 15.342 -31.508 1.00 50.33 H new ATOM 0 HG2 MET A 25 -4.202 16.810 -31.369 1.00 14.13 H new ATOM 0 HG3 MET A 25 -5.393 15.525 -31.349 1.00 14.13 H new ATOM 0 HE1 MET A 25 -6.292 16.725 -27.851 1.00 61.03 H new ATOM 0 HE2 MET A 25 -6.158 17.585 -29.404 1.00 61.03 H new ATOM 0 HE3 MET A 25 -6.858 15.949 -29.350 1.00 61.03 H new ATOM 312 N SER A 26 -1.632 13.553 -33.940 1.00 10.14 N ATOM 313 CA SER A 26 -0.474 13.686 -34.816 1.00 20.32 C ATOM 314 C SER A 26 -0.889 13.603 -36.282 1.00 14.05 C ATOM 315 O SER A 26 -0.283 14.235 -37.147 1.00 1.05 O ATOM 316 CB SER A 26 0.555 12.598 -34.504 1.00 25.14 C ATOM 317 OG SER A 26 1.458 13.023 -33.497 1.00 54.30 O ATOM 0 H SER A 26 -1.692 12.659 -33.453 1.00 10.14 H new ATOM 0 HA SER A 26 -0.025 14.663 -34.638 1.00 20.32 H new ATOM 0 HB2 SER A 26 0.044 11.692 -34.179 1.00 25.14 H new ATOM 0 HB3 SER A 26 1.107 12.345 -35.409 1.00 25.14 H new ATOM 0 HG SER A 26 1.128 12.736 -32.620 1.00 54.30 H new ATOM 323 N ARG A 27 -1.928 12.819 -36.552 1.00 62.03 N ATOM 324 CA ARG A 27 -2.425 12.652 -37.913 1.00 25.33 C ATOM 325 C ARG A 27 -1.295 12.256 -38.859 1.00 61.31 C ATOM 326 O ARG A 27 -1.259 12.685 -40.012 1.00 73.15 O ATOM 327 CB ARG A 27 -3.083 13.943 -38.400 1.00 55.32 C ATOM 328 CG ARG A 27 -4.464 14.183 -37.810 1.00 43.14 C ATOM 329 CD ARG A 27 -4.690 15.655 -37.503 1.00 51.12 C ATOM 330 NE ARG A 27 -4.919 16.438 -38.715 1.00 2.24 N ATOM 331 CZ ARG A 27 -5.229 17.730 -38.707 1.00 61.21 C ATOM 332 NH1 ARG A 27 -5.346 18.380 -37.558 1.00 13.23 N ATOM 333 NH2 ARG A 27 -5.422 18.374 -39.851 1.00 62.32 N ATOM 0 H ARG A 27 -2.442 12.290 -35.847 1.00 62.03 H new ATOM 0 HA ARG A 27 -3.167 11.854 -37.907 1.00 25.33 H new ATOM 0 HB2 ARG A 27 -2.439 14.786 -38.150 1.00 55.32 H new ATOM 0 HB3 ARG A 27 -3.162 13.913 -39.487 1.00 55.32 H new ATOM 0 HG2 ARG A 27 -5.225 13.835 -38.509 1.00 43.14 H new ATOM 0 HG3 ARG A 27 -4.578 13.598 -36.897 1.00 43.14 H new ATOM 0 HD2 ARG A 27 -5.547 15.759 -36.837 1.00 51.12 H new ATOM 0 HD3 ARG A 27 -3.824 16.052 -36.973 1.00 51.12 H new ATOM 0 HE ARG A 27 -4.836 15.967 -39.616 1.00 2.24 H new ATOM 0 HH11 ARG A 27 -5.198 17.888 -36.677 1.00 13.23 H new ATOM 0 HH12 ARG A 27 -5.584 19.372 -37.555 1.00 13.23 H new ATOM 0 HH21 ARG A 27 -5.332 17.877 -40.737 1.00 62.32 H new ATOM 0 HH22 ARG A 27 -5.660 19.366 -39.844 1.00 62.32 H new