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= -0.0853 X(o=-0.085,f=-0.43) USER MOD Single : A 3 MET CE :methyl -112:sc= -3.31! (180deg=-7.5!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 135:sc= -1.75 (180deg=-5.04!) 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 -38:sc= -0.133 USER MOD ----------------------------------------------------------------- ATOM 23 N HIS A 2 -0.076 0.978 -2.364 1.00 63.23 N ATOM 24 CA HIS A 2 -1.004 1.183 -3.471 1.00 24.51 C ATOM 25 C HIS A 2 -0.299 1.832 -4.658 1.00 64.41 C ATOM 26 O HIS A 2 -0.916 2.098 -5.689 1.00 11.23 O ATOM 27 CB HIS A 2 -2.180 2.051 -3.024 1.00 4.41 C ATOM 28 CG HIS A 2 -3.409 1.872 -3.860 1.00 61.14 C ATOM 29 ND1 HIS A 2 -3.811 0.649 -4.355 1.00 0.03 N ATOM 30 CD2 HIS A 2 -4.328 2.769 -4.288 1.00 3.30 C ATOM 31 CE1 HIS A 2 -4.923 0.802 -5.052 1.00 2.25 C ATOM 32 NE2 HIS A 2 -5.258 2.080 -5.026 1.00 62.42 N ATOM 0 HA HIS A 2 -1.380 0.209 -3.783 1.00 24.51 H new ATOM 0 HB2 HIS A 2 -2.419 1.818 -1.987 1.00 4.41 H new ATOM 0 HB3 HIS A 2 -1.880 3.098 -3.054 1.00 4.41 H new ATOM 0 HD2 HIS A 2 -4.329 3.830 -4.086 1.00 3.30 H new ATOM 0 HE1 HIS A 2 -5.466 0.016 -5.557 1.00 2.25 H new ATOM 0 HE2 HIS A 2 -6.075 2.488 -5.480 1.00 62.42 H new ATOM 40 N MET A 3 0.997 2.084 -4.505 1.00 62.31 N ATOM 41 CA MET A 3 1.786 2.701 -5.565 1.00 54.21 C ATOM 42 C MET A 3 1.890 1.777 -6.774 1.00 73.11 C ATOM 43 O MET A 3 1.968 2.236 -7.913 1.00 52.11 O ATOM 44 CB MET A 3 3.185 3.049 -5.053 1.00 15.42 C ATOM 45 CG MET A 3 3.855 1.913 -4.298 1.00 3.43 C ATOM 46 SD MET A 3 5.282 1.244 -5.174 1.00 2.32 S ATOM 47 CE MET A 3 4.794 -0.469 -5.357 1.00 73.15 C ATOM 0 H MET A 3 1.523 1.871 -3.658 1.00 62.31 H new ATOM 0 HA MET A 3 1.281 3.617 -5.872 1.00 54.21 H new ATOM 0 HB2 MET A 3 3.812 3.333 -5.898 1.00 15.42 H new ATOM 0 HB3 MET A 3 3.118 3.919 -4.400 1.00 15.42 H new ATOM 0 HG2 MET A 3 4.170 2.270 -3.317 1.00 3.43 H new ATOM 0 HG3 MET A 3 3.130 1.116 -4.130 1.00 3.43 H new ATOM 0 HE1 MET A 3 5.439 -1.099 -4.744 1.00 73.15 H new ATOM 0 HE2 MET A 3 3.759 -0.589 -5.036 1.00 73.15 H new ATOM 0 HE3 MET A 3 4.886 -0.764 -6.402 1.00 73.15 H new ATOM 57 N ALA A 4 1.890 0.473 -6.518 1.00 64.20 N ATOM 58 CA ALA A 4 1.983 -0.515 -7.586 1.00 22.24 C ATOM 59 C ALA A 4 0.689 -0.579 -8.389 1.00 15.22 C ATOM 60 O ALA A 4 0.710 -0.738 -9.609 1.00 4.44 O ATOM 61 CB ALA A 4 2.318 -1.884 -7.011 1.00 14.33 C ATOM 0 H ALA A 4 1.827 0.076 -5.580 1.00 64.20 H new ATOM 0 HA ALA A 4 2.783 -0.210 -8.260 1.00 22.24 H new ATOM 0 HB1 ALA A 4 2.384 -2.612 -7.820 1.00 14.33 H new ATOM 0 HB2 ALA A 4 3.273 -1.835 -6.488 1.00 14.33 H new ATOM 0 HB3 ALA A 4 1.537 -2.187 -6.313 1.00 14.33 H new ATOM 67 N GLY A 5 -0.439 -0.454 -7.696 1.00 34.33 N ATOM 68 CA GLY A 5 -1.728 -0.501 -8.361 1.00 71.24 C ATOM 69 C GLY A 5 -2.007 0.748 -9.173 1.00 51.13 C ATOM 70 O GLY A 5 -2.437 0.666 -10.323 1.00 75.22 O ATOM 0 H GLY A 5 -0.483 -0.321 -6.686 1.00 34.33 H new ATOM 0 HA2 GLY A 5 -1.764 -1.372 -9.016 1.00 71.24 H new ATOM 0 HA3 GLY A 5 -2.513 -0.629 -7.616 1.00 71.24 H new ATOM 74 N ALA A 6 -1.763 1.909 -8.573 1.00 71.43 N ATOM 75 CA ALA A 6 -1.991 3.180 -9.248 1.00 44.33 C ATOM 76 C ALA A 6 -1.015 3.370 -10.405 1.00 74.33 C ATOM 77 O ALA A 6 -1.373 3.920 -11.447 1.00 25.24 O ATOM 78 CB ALA A 6 -1.870 4.331 -8.260 1.00 53.14 C ATOM 0 H ALA A 6 -1.407 1.995 -7.621 1.00 71.43 H new ATOM 0 HA ALA A 6 -3.001 3.170 -9.657 1.00 44.33 H new ATOM 0 HB1 ALA A 6 -2.043 5.275 -8.778 1.00 53.14 H new ATOM 0 HB2 ALA A 6 -2.610 4.211 -7.469 1.00 53.14 H new ATOM 0 HB3 ALA A 6 -0.871 4.333 -7.825 1.00 53.14 H new ATOM 84 N ALA A 7 0.217 2.911 -10.215 1.00 43.02 N ATOM 85 CA ALA A 7 1.243 3.029 -11.244 1.00 4.12 C ATOM 86 C ALA A 7 0.959 2.093 -12.413 1.00 74.13 C ATOM 87 O ALA A 7 1.132 2.464 -13.574 1.00 25.52 O ATOM 88 CB ALA A 7 2.616 2.739 -10.655 1.00 43.34 C ATOM 0 H ALA A 7 0.529 2.454 -9.358 1.00 43.02 H new ATOM 0 HA ALA A 7 1.229 4.052 -11.620 1.00 4.12 H new ATOM 0 HB1 ALA A 7 3.373 2.831 -11.434 1.00 43.34 H new ATOM 0 HB2 ALA A 7 2.828 3.452 -9.858 1.00 43.34 H new ATOM 0 HB3 ALA A 7 2.632 1.727 -10.251 1.00 43.34 H new ATOM 94 N ALA A 8 0.521 0.878 -12.100 1.00 33.13 N ATOM 95 CA ALA A 8 0.211 -0.111 -13.125 1.00 12.40 C ATOM 96 C ALA A 8 -0.984 0.327 -13.966 1.00 20.53 C ATOM 97 O ALA A 8 -0.948 0.262 -15.194 1.00 65.40 O ATOM 98 CB ALA A 8 -0.058 -1.466 -12.487 1.00 44.25 C ATOM 0 H ALA A 8 0.373 0.555 -11.144 1.00 33.13 H new ATOM 0 HA ALA A 8 1.074 -0.198 -13.785 1.00 12.40 H new ATOM 0 HB1 ALA A 8 -0.288 -2.195 -13.264 1.00 44.25 H new ATOM 0 HB2 ALA A 8 0.825 -1.790 -11.935 1.00 44.25 H new ATOM 0 HB3 ALA A 8 -0.903 -1.385 -11.804 1.00 44.25 H new ATOM 104 N ALA A 9 -2.042 0.771 -13.296 1.00 11.13 N ATOM 105 CA ALA A 9 -3.247 1.220 -13.982 1.00 13.12 C ATOM 106 C ALA A 9 -3.000 2.528 -14.726 1.00 72.45 C ATOM 107 O ALA A 9 -3.526 2.740 -15.818 1.00 44.34 O ATOM 108 CB ALA A 9 -4.390 1.383 -12.990 1.00 5.01 C ATOM 0 H ALA A 9 -2.089 0.829 -12.279 1.00 11.13 H new ATOM 0 HA ALA A 9 -3.522 0.461 -14.715 1.00 13.12 H new ATOM 0 HB1 ALA A 9 -5.283 1.719 -13.516 1.00 5.01 H new ATOM 0 HB2 ALA A 9 -4.591 0.427 -12.507 1.00 5.01 H new ATOM 0 HB3 ALA A 9 -4.115 2.120 -12.236 1.00 5.01 H new ATOM 114 N GLY A 10 -2.197 3.402 -14.128 1.00 30.03 N ATOM 115 CA GLY A 10 -1.895 4.678 -14.749 1.00 14.42 C ATOM 116 C GLY A 10 -0.958 4.540 -15.932 1.00 2.42 C ATOM 117 O GLY A 10 -1.085 5.262 -16.920 1.00 62.05 O ATOM 0 H GLY A 10 -1.750 3.249 -13.224 1.00 30.03 H new ATOM 0 HA2 GLY A 10 -2.822 5.147 -15.077 1.00 14.42 H new ATOM 0 HA3 GLY A 10 -1.446 5.341 -14.010 1.00 14.42 H new ATOM 121 N ALA A 11 -0.012 3.612 -15.830 1.00 74.24 N ATOM 122 CA ALA A 11 0.950 3.382 -16.900 1.00 61.45 C ATOM 123 C ALA A 11 0.280 2.748 -18.115 1.00 52.50 C ATOM 124 O ALA A 11 0.540 3.138 -19.254 1.00 34.14 O ATOM 125 CB ALA A 11 2.089 2.502 -16.406 1.00 1.43 C ATOM 0 H ALA A 11 0.108 3.008 -15.017 1.00 74.24 H new ATOM 0 HA ALA A 11 1.355 4.347 -17.203 1.00 61.45 H new ATOM 0 HB1 ALA A 11 2.800 2.339 -17.216 1.00 1.43 H new ATOM 0 HB2 ALA A 11 2.593 2.993 -15.574 1.00 1.43 H new ATOM 0 HB3 ALA A 11 1.690 1.543 -16.074 1.00 1.43 H new ATOM 131 N VAL A 12 -0.584 1.769 -17.865 1.00 41.32 N ATOM 132 CA VAL A 12 -1.292 1.082 -18.939 1.00 11.24 C ATOM 133 C VAL A 12 -2.244 2.028 -19.662 1.00 71.22 C ATOM 134 O VAL A 12 -2.185 2.171 -20.884 1.00 1.25 O ATOM 135 CB VAL A 12 -2.090 -0.122 -18.404 1.00 1.12 C ATOM 136 CG1 VAL A 12 -1.152 -1.259 -18.028 1.00 35.22 C ATOM 137 CG2 VAL A 12 -2.944 0.291 -17.215 1.00 11.22 C ATOM 0 H VAL A 12 -0.810 1.434 -16.929 1.00 41.32 H new ATOM 0 HA VAL A 12 -0.537 0.726 -19.640 1.00 11.24 H new ATOM 0 HB VAL A 12 -2.754 -0.476 -19.193 1.00 1.12 H new ATOM 0 HG11 VAL A 12 -1.733 -2.101 -17.652 1.00 35.22 H new ATOM 0 HG12 VAL A 12 -0.588 -1.571 -18.907 1.00 35.22 H new ATOM 0 HG13 VAL A 12 -0.462 -0.921 -17.255 1.00 35.22 H new ATOM 0 HG21 VAL A 12 -3.501 -0.572 -16.850 1.00 11.22 H new ATOM 0 HG22 VAL A 12 -2.302 0.671 -16.420 1.00 11.22 H new ATOM 0 HG23 VAL A 12 -3.642 1.070 -17.521 1.00 11.22 H new ATOM 147 N VAL A 13 -3.122 2.672 -18.900 1.00 52.22 N ATOM 148 CA VAL A 13 -4.087 3.606 -19.468 1.00 41.32 C ATOM 149 C VAL A 13 -3.384 4.775 -20.150 1.00 15.23 C ATOM 150 O VAL A 13 -3.802 5.228 -21.215 1.00 4.12 O ATOM 151 CB VAL A 13 -5.041 4.153 -18.389 1.00 43.25 C ATOM 152 CG1 VAL A 13 -6.062 5.096 -19.008 1.00 21.04 C ATOM 153 CG2 VAL A 13 -5.731 3.010 -17.660 1.00 41.42 C ATOM 0 H VAL A 13 -3.185 2.564 -17.888 1.00 52.22 H new ATOM 0 HA VAL A 13 -4.666 3.053 -20.207 1.00 41.32 H new ATOM 0 HB VAL A 13 -4.456 4.716 -17.662 1.00 43.25 H new ATOM 0 HG11 VAL A 13 -6.727 5.473 -18.231 1.00 21.04 H new ATOM 0 HG12 VAL A 13 -5.546 5.932 -19.480 1.00 21.04 H new ATOM 0 HG13 VAL A 13 -6.645 4.560 -19.757 1.00 21.04 H new ATOM 0 HG21 VAL A 13 -6.401 3.414 -16.901 1.00 41.42 H new ATOM 0 HG22 VAL A 13 -6.305 2.418 -18.373 1.00 41.42 H new ATOM 0 HG23 VAL A 13 -4.982 2.378 -17.183 1.00 41.42 H new ATOM 163 N GLY A 14 -2.314 5.260 -19.527 1.00 61.45 N ATOM 164 CA GLY A 14 -1.570 6.372 -20.089 1.00 24.22 C ATOM 165 C GLY A 14 -0.921 6.025 -21.414 1.00 53.55 C ATOM 166 O GLY A 14 -0.776 6.882 -22.285 1.00 52.42 O ATOM 0 H GLY A 14 -1.950 4.903 -18.644 1.00 61.45 H new ATOM 0 HA2 GLY A 14 -2.240 7.220 -20.227 1.00 24.22 H new ATOM 0 HA3 GLY A 14 -0.801 6.685 -19.382 1.00 24.22 H new ATOM 170 N GLY A 15 -0.528 4.764 -21.568 1.00 54.51 N ATOM 171 CA GLY A 15 0.105 4.330 -22.799 1.00 62.41 C ATOM 172 C GLY A 15 -0.869 4.258 -23.959 1.00 4.24 C ATOM 173 O GLY A 15 -0.606 4.798 -25.034 1.00 42.21 O ATOM 0 H GLY A 15 -0.637 4.036 -20.862 1.00 54.51 H new ATOM 0 HA2 GLY A 15 0.913 5.017 -23.050 1.00 62.41 H new ATOM 0 HA3 GLY A 15 0.556 3.349 -22.646 1.00 62.41 H new ATOM 177 N LEU A 16 -1.996 3.589 -23.742 1.00 43.20 N ATOM 178 CA LEU A 16 -3.012 3.447 -24.779 1.00 14.35 C ATOM 179 C LEU A 16 -3.729 4.771 -25.023 1.00 14.21 C ATOM 180 O LEU A 16 -4.001 5.140 -26.165 1.00 14.15 O ATOM 181 CB LEU A 16 -4.025 2.371 -24.383 1.00 50.13 C ATOM 182 CG LEU A 16 -4.694 2.548 -23.020 1.00 34.31 C ATOM 183 CD1 LEU A 16 -6.164 2.900 -23.189 1.00 33.25 C ATOM 184 CD2 LEU A 16 -4.539 1.287 -22.182 1.00 62.11 C ATOM 0 H LEU A 16 -2.229 3.137 -22.858 1.00 43.20 H new ATOM 0 HA LEU A 16 -2.515 3.148 -25.702 1.00 14.35 H new ATOM 0 HB2 LEU A 16 -4.803 2.335 -25.145 1.00 50.13 H new ATOM 0 HB3 LEU A 16 -3.522 1.404 -24.395 1.00 50.13 H new ATOM 0 HG LEU A 16 -4.202 3.369 -22.499 1.00 34.31 H new ATOM 0 HD11 LEU A 16 -6.624 3.022 -22.208 1.00 33.25 H new ATOM 0 HD12 LEU A 16 -6.253 3.830 -23.750 1.00 33.25 H new ATOM 0 HD13 LEU A 16 -6.670 2.100 -23.730 1.00 33.25 H new ATOM 0 HD21 LEU A 16 -5.021 1.431 -21.215 1.00 62.11 H new ATOM 0 HD22 LEU A 16 -5.005 0.448 -22.698 1.00 62.11 H new ATOM 0 HD23 LEU A 16 -3.480 1.078 -22.032 1.00 62.11 H new ATOM 196 N GLY A 17 -4.031 5.483 -23.941 1.00 53.54 N ATOM 197 CA GLY A 17 -4.712 6.760 -24.060 1.00 20.32 C ATOM 198 C GLY A 17 -3.837 7.827 -24.686 1.00 52.42 C ATOM 199 O GLY A 17 -4.304 8.624 -25.500 1.00 22.42 O ATOM 0 H GLY A 17 -3.817 5.199 -22.985 1.00 53.54 H new ATOM 0 HA2 GLY A 17 -5.612 6.634 -24.662 1.00 20.32 H new ATOM 0 HA3 GLY A 17 -5.033 7.091 -23.072 1.00 20.32 H new ATOM 203 N GLY A 18 -2.563 7.846 -24.305 1.00 75.20 N ATOM 204 CA GLY A 18 -1.642 8.829 -24.843 1.00 52.35 C ATOM 205 C GLY A 18 -1.371 8.622 -26.320 1.00 41.13 C ATOM 206 O GLY A 18 -1.136 9.581 -27.056 1.00 1.10 O ATOM 0 H GLY A 18 -2.153 7.198 -23.633 1.00 75.20 H new ATOM 0 HA2 GLY A 18 -2.050 9.828 -24.688 1.00 52.35 H new ATOM 0 HA3 GLY A 18 -0.702 8.780 -24.294 1.00 52.35 H new ATOM 210 N TYR A 19 -1.401 7.367 -26.755 1.00 54.43 N ATOM 211 CA TYR A 19 -1.153 7.037 -28.154 1.00 3.05 C ATOM 212 C TYR A 19 -2.315 7.485 -29.034 1.00 71.23 C ATOM 213 O TYR A 19 -2.142 8.294 -29.945 1.00 13.42 O ATOM 214 CB TYR A 19 -0.929 5.532 -28.312 1.00 3.24 C ATOM 215 CG TYR A 19 -0.711 5.100 -29.744 1.00 72.40 C ATOM 216 CD1 TYR A 19 -0.382 6.025 -30.727 1.00 64.41 C ATOM 217 CD2 TYR A 19 -0.836 3.766 -30.115 1.00 12.44 C ATOM 218 CE1 TYR A 19 -0.183 5.634 -32.037 1.00 43.33 C ATOM 219 CE2 TYR A 19 -0.638 3.367 -31.422 1.00 24.10 C ATOM 220 CZ TYR A 19 -0.311 4.304 -32.380 1.00 13.34 C ATOM 221 OH TYR A 19 -0.114 3.910 -33.683 1.00 51.53 O ATOM 0 H TYR A 19 -1.594 6.562 -26.159 1.00 54.43 H new ATOM 0 HA TYR A 19 -0.255 7.567 -28.473 1.00 3.05 H new ATOM 0 HB2 TYR A 19 -0.065 5.237 -27.717 1.00 3.24 H new ATOM 0 HB3 TYR A 19 -1.791 5.000 -27.908 1.00 3.24 H new ATOM 0 HD1 TYR A 19 -0.280 7.067 -30.463 1.00 64.41 H new ATOM 0 HD2 TYR A 19 -1.092 3.029 -29.368 1.00 12.44 H new ATOM 0 HE1 TYR A 19 0.072 6.366 -32.789 1.00 43.33 H new ATOM 0 HE2 TYR A 19 -0.739 2.326 -31.693 1.00 24.10 H new ATOM 0 HH TYR A 19 -0.241 2.941 -33.754 1.00 51.53 H new ATOM 231 N MET A 20 -3.500 6.952 -28.755 1.00 31.21 N ATOM 232 CA MET A 20 -4.693 7.297 -29.520 1.00 4.30 C ATOM 233 C MET A 20 -4.875 8.810 -29.589 1.00 1.22 C ATOM 234 O MET A 20 -4.876 9.397 -30.672 1.00 34.11 O ATOM 235 CB MET A 20 -5.930 6.651 -28.895 1.00 74.44 C ATOM 236 CG MET A 20 -5.996 6.799 -27.384 1.00 14.10 C ATOM 237 SD MET A 20 -7.079 5.581 -26.613 1.00 74.01 S ATOM 238 CE MET A 20 -6.426 4.062 -27.302 1.00 44.51 C ATOM 0 H MET A 20 -3.660 6.280 -28.005 1.00 31.21 H new ATOM 0 HA MET A 20 -4.567 6.917 -30.534 1.00 4.30 H new ATOM 0 HB2 MET A 20 -6.823 7.095 -29.335 1.00 74.44 H new ATOM 0 HB3 MET A 20 -5.944 5.591 -29.149 1.00 74.44 H new ATOM 0 HG2 MET A 20 -4.993 6.701 -26.969 1.00 14.10 H new ATOM 0 HG3 MET A 20 -6.347 7.801 -27.136 1.00 14.10 H new ATOM 0 HE1 MET A 20 -6.328 3.317 -26.513 1.00 44.51 H new ATOM 0 HE2 MET A 20 -7.104 3.690 -28.070 1.00 44.51 H new ATOM 0 HE3 MET A 20 -5.448 4.254 -27.743 1.00 44.51 H new ATOM 248 N LEU A 21 -5.029 9.436 -28.427 1.00 44.44 N ATOM 249 CA LEU A 21 -5.212 10.882 -28.356 1.00 30.11 C ATOM 250 C LEU A 21 -3.998 11.613 -28.920 1.00 54.44 C ATOM 251 O LEU A 21 -4.106 12.745 -29.390 1.00 51.30 O ATOM 252 CB LEU A 21 -5.455 11.314 -26.909 1.00 4.12 C ATOM 253 CG LEU A 21 -6.754 12.076 -26.645 1.00 3.23 C ATOM 254 CD1 LEU A 21 -7.958 11.188 -26.915 1.00 31.22 C ATOM 255 CD2 LEU A 21 -6.784 12.599 -25.216 1.00 12.11 C ATOM 0 H LEU A 21 -5.031 8.966 -27.522 1.00 44.44 H new ATOM 0 HA LEU A 21 -6.082 11.144 -28.958 1.00 30.11 H new ATOM 0 HB2 LEU A 21 -5.444 10.425 -26.279 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -4.620 11.939 -26.592 1.00 4.12 H new ATOM 0 HG LEU A 21 -6.798 12.928 -27.324 1.00 3.23 H new ATOM 0 HD11 LEU A 21 -8.873 11.747 -26.722 1.00 31.22 H new ATOM 0 HD12 LEU A 21 -7.944 10.863 -27.955 1.00 31.22 H new ATOM 0 HD13 LEU A 21 -7.921 10.316 -26.262 1.00 31.22 H new ATOM 0 HD21 LEU A 21 -7.716 13.139 -25.046 1.00 12.11 H new ATOM 0 HD22 LEU A 21 -6.717 11.762 -24.521 1.00 12.11 H new ATOM 0 HD23 LEU A 21 -5.941 13.271 -25.057 1.00 12.11 H new ATOM 267 N GLY A 22 -2.843 10.957 -28.873 1.00 20.12 N ATOM 268 CA GLY A 22 -1.626 11.559 -29.385 1.00 1.45 C ATOM 269 C GLY A 22 -1.602 11.620 -30.899 1.00 4.51 C ATOM 270 O GLY A 22 -1.391 12.685 -31.481 1.00 32.43 O ATOM 0 H GLY A 22 -2.728 10.019 -28.489 1.00 20.12 H new ATOM 0 HA2 GLY A 22 -1.526 12.567 -28.982 1.00 1.45 H new ATOM 0 HA3 GLY A 22 -0.766 10.988 -29.034 1.00 1.45 H new ATOM 274 N SER A 23 -1.816 10.476 -31.539 1.00 61.44 N ATOM 275 CA SER A 23 -1.812 10.402 -32.996 1.00 11.13 C ATOM 276 C SER A 23 -3.084 11.015 -33.574 1.00 0.22 C ATOM 277 O SER A 23 -3.085 11.530 -34.692 1.00 34.04 O ATOM 278 CB SER A 23 -1.679 8.948 -33.454 1.00 13.52 C ATOM 279 OG SER A 23 -0.460 8.741 -34.145 1.00 41.13 O ATOM 0 H SER A 23 -1.994 9.587 -31.072 1.00 61.44 H new ATOM 0 HA SER A 23 -0.957 10.970 -33.362 1.00 11.13 H new ATOM 0 HB2 SER A 23 -1.728 8.285 -32.590 1.00 13.52 H new ATOM 0 HB3 SER A 23 -2.516 8.689 -34.102 1.00 13.52 H new ATOM 0 HG SER A 23 -0.398 7.804 -34.426 1.00 41.13 H new ATOM 285 N ALA A 24 -4.165 10.955 -32.803 1.00 52.44 N ATOM 286 CA ALA A 24 -5.443 11.506 -33.237 1.00 34.12 C ATOM 287 C ALA A 24 -5.367 13.022 -33.382 1.00 34.03 C ATOM 288 O ALA A 24 -5.857 13.587 -34.359 1.00 73.42 O ATOM 289 CB ALA A 24 -6.543 11.122 -32.257 1.00 63.25 C ATOM 0 H ALA A 24 -4.181 10.531 -31.876 1.00 52.44 H new ATOM 0 HA ALA A 24 -5.679 11.085 -34.215 1.00 34.12 H new ATOM 0 HB1 ALA A 24 -7.492 11.540 -32.593 1.00 63.25 H new ATOM 0 HB2 ALA A 24 -6.622 10.036 -32.206 1.00 63.25 H new ATOM 0 HB3 ALA A 24 -6.303 11.515 -31.269 1.00 63.25 H new ATOM 295 N MET A 25 -4.751 13.675 -32.402 1.00 42.22 N ATOM 296 CA MET A 25 -4.611 15.127 -32.422 1.00 22.31 C ATOM 297 C MET A 25 -3.478 15.551 -33.351 1.00 24.13 C ATOM 298 O MET A 25 -3.490 16.654 -33.897 1.00 74.11 O ATOM 299 CB MET A 25 -4.353 15.655 -31.009 1.00 70.24 C ATOM 300 CG MET A 25 -5.487 16.506 -30.462 1.00 75.04 C ATOM 301 SD MET A 25 -5.783 16.224 -28.706 1.00 70.12 S ATOM 302 CE MET A 25 -4.305 16.943 -27.994 1.00 53.44 C ATOM 0 H MET A 25 -4.341 13.223 -31.585 1.00 42.22 H new ATOM 0 HA MET A 25 -5.542 15.552 -32.797 1.00 22.31 H new ATOM 0 HB2 MET A 25 -4.187 14.811 -30.339 1.00 70.24 H new ATOM 0 HB3 MET A 25 -3.436 16.244 -31.012 1.00 70.24 H new ATOM 0 HG2 MET A 25 -5.256 17.559 -30.623 1.00 75.04 H new ATOM 0 HG3 MET A 25 -6.399 16.291 -31.019 1.00 75.04 H new ATOM 0 HE1 MET A 25 -4.340 16.846 -26.909 1.00 53.44 H new ATOM 0 HE2 MET A 25 -3.427 16.423 -28.377 1.00 53.44 H new ATOM 0 HE3 MET A 25 -4.248 17.998 -28.262 1.00 53.44 H new ATOM 312 N SER A 26 -2.499 14.668 -33.525 1.00 10.44 N ATOM 313 CA SER A 26 -1.356 14.954 -34.384 1.00 72.32 C ATOM 314 C SER A 26 -1.757 14.905 -35.855 1.00 74.34 C ATOM 315 O SER A 26 -1.211 15.633 -36.684 1.00 4.03 O ATOM 316 CB SER A 26 -0.229 13.955 -34.118 1.00 23.43 C ATOM 317 OG SER A 26 -0.484 12.715 -34.755 1.00 53.24 O ATOM 0 H SER A 26 -2.475 13.749 -33.083 1.00 10.44 H new ATOM 0 HA SER A 26 -1.003 15.959 -34.154 1.00 72.32 H new ATOM 0 HB2 SER A 26 0.716 14.364 -34.477 1.00 23.43 H new ATOM 0 HB3 SER A 26 -0.122 13.800 -33.044 1.00 23.43 H new ATOM 0 HG SER A 26 -1.440 12.507 -34.696 1.00 53.24 H new ATOM 323 N ARG A 27 -2.716 14.041 -36.172 1.00 71.42 N ATOM 324 CA ARG A 27 -3.190 13.895 -37.543 1.00 75.50 C ATOM 325 C ARG A 27 -3.795 15.200 -38.051 1.00 50.21 C ATOM 326 O ARG A 27 -4.378 15.966 -37.283 1.00 62.12 O ATOM 327 CB ARG A 27 -4.227 12.772 -37.630 1.00 3.52 C ATOM 328 CG ARG A 27 -3.796 11.613 -38.514 1.00 15.24 C ATOM 329 CD ARG A 27 -2.726 10.767 -37.841 1.00 54.43 C ATOM 330 NE ARG A 27 -1.913 10.041 -38.812 1.00 62.34 N ATOM 331 CZ ARG A 27 -0.706 9.554 -38.543 1.00 15.21 C ATOM 332 NH1 ARG A 27 -0.177 9.716 -37.338 1.00 62.32 N ATOM 333 NH2 ARG A 27 -0.028 8.904 -39.479 1.00 44.14 N ATOM 0 H ARG A 27 -3.180 13.432 -35.498 1.00 71.42 H new ATOM 0 HA ARG A 27 -2.336 13.642 -38.171 1.00 75.50 H new ATOM 0 HB2 ARG A 27 -4.429 12.397 -36.627 1.00 3.52 H new ATOM 0 HB3 ARG A 27 -5.162 13.181 -38.012 1.00 3.52 H new ATOM 0 HG2 ARG A 27 -4.660 10.991 -38.747 1.00 15.24 H new ATOM 0 HG3 ARG A 27 -3.416 11.998 -39.460 1.00 15.24 H new ATOM 0 HD2 ARG A 27 -2.084 11.408 -37.237 1.00 54.43 H new ATOM 0 HD3 ARG A 27 -3.199 10.058 -37.161 1.00 54.43 H new ATOM 0 HE ARG A 27 -2.292 9.900 -39.748 1.00 62.34 H new ATOM 0 HH11 ARG A 27 -0.697 10.215 -36.616 1.00 62.32 H new ATOM 0 HH12 ARG A 27 0.749 9.342 -37.133 1.00 62.32 H new ATOM 0 HH21 ARG A 27 -0.433 8.777 -40.407 1.00 44.14 H new ATOM 0 HH22 ARG A 27 0.898 8.531 -39.271 1.00 44.14 H new