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= -0.174 X(o=-0.17,f=-0.38) USER MOD Single : A 3 MET CE :methyl -175:sc= -3.48 (180deg=-3.57) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 137:sc= -1.75 (180deg=-4.98!) 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 89:sc= 0.366 USER MOD ----------------------------------------------------------------- ATOM 23 N HIS A 2 0.507 1.068 -2.541 1.00 75.00 N ATOM 24 CA HIS A 2 -0.385 1.383 -3.651 1.00 52.44 C ATOM 25 C HIS A 2 0.392 1.987 -4.818 1.00 31.43 C ATOM 26 O HIS A 2 -0.186 2.334 -5.847 1.00 61.54 O ATOM 27 CB HIS A 2 -1.478 2.351 -3.197 1.00 2.45 C ATOM 28 CG HIS A 2 -2.822 2.059 -3.789 1.00 21.41 C ATOM 29 ND1 HIS A 2 -3.351 0.787 -3.862 1.00 53.54 N ATOM 30 CD2 HIS A 2 -3.747 2.882 -4.336 1.00 65.21 C ATOM 31 CE1 HIS A 2 -4.543 0.841 -4.431 1.00 4.22 C ATOM 32 NE2 HIS A 2 -4.806 2.101 -4.727 1.00 52.04 N ATOM 0 HA HIS A 2 -0.848 0.455 -3.986 1.00 52.44 H new ATOM 0 HB2 HIS A 2 -1.554 2.316 -2.110 1.00 2.45 H new ATOM 0 HB3 HIS A 2 -1.186 3.367 -3.464 1.00 2.45 H new ATOM 0 HD2 HIS A 2 -3.667 3.954 -4.445 1.00 65.21 H new ATOM 0 HE1 HIS A 2 -5.191 -0.002 -4.621 1.00 4.22 H new ATOM 0 HE2 HIS A 2 -5.658 2.439 -5.174 1.00 52.04 H new ATOM 40 N MET A 3 1.704 2.109 -4.648 1.00 23.11 N ATOM 41 CA MET A 3 2.560 2.670 -5.687 1.00 71.10 C ATOM 42 C MET A 3 2.609 1.752 -6.905 1.00 3.44 C ATOM 43 O MET A 3 2.633 2.218 -8.044 1.00 25.15 O ATOM 44 CB MET A 3 3.973 2.896 -5.147 1.00 2.22 C ATOM 45 CG MET A 3 4.991 3.226 -6.227 1.00 21.34 C ATOM 46 SD MET A 3 6.402 2.103 -6.217 1.00 73.23 S ATOM 47 CE MET A 3 5.580 0.525 -6.425 1.00 52.03 C ATOM 0 H MET A 3 2.198 1.827 -3.801 1.00 23.11 H new ATOM 0 HA MET A 3 2.138 3.628 -5.992 1.00 71.10 H new ATOM 0 HB2 MET A 3 3.950 3.708 -4.421 1.00 2.22 H new ATOM 0 HB3 MET A 3 4.297 2.002 -4.615 1.00 2.22 H new ATOM 0 HG2 MET A 3 4.506 3.186 -7.202 1.00 21.34 H new ATOM 0 HG3 MET A 3 5.344 4.248 -6.088 1.00 21.34 H new ATOM 0 HE1 MET A 3 6.312 -0.279 -6.350 1.00 52.03 H new ATOM 0 HE2 MET A 3 4.825 0.403 -5.648 1.00 52.03 H new ATOM 0 HE3 MET A 3 5.102 0.490 -7.404 1.00 52.03 H new ATOM 57 N ALA A 4 2.624 0.447 -6.656 1.00 64.10 N ATOM 58 CA ALA A 4 2.669 -0.535 -7.732 1.00 62.22 C ATOM 59 C ALA A 4 1.342 -0.590 -8.481 1.00 33.44 C ATOM 60 O ALA A 4 1.312 -0.745 -9.701 1.00 32.43 O ATOM 61 CB ALA A 4 3.023 -1.908 -7.180 1.00 3.14 C ATOM 0 H ALA A 4 2.606 0.045 -5.719 1.00 64.10 H new ATOM 0 HA ALA A 4 3.442 -0.229 -8.437 1.00 62.22 H new ATOM 0 HB1 ALA A 4 3.053 -2.631 -7.995 1.00 3.14 H new ATOM 0 HB2 ALA A 4 3.999 -1.865 -6.697 1.00 3.14 H new ATOM 0 HB3 ALA A 4 2.271 -2.213 -6.452 1.00 3.14 H new ATOM 67 N GLY A 5 0.244 -0.463 -7.740 1.00 64.25 N ATOM 68 CA GLY A 5 -1.071 -0.502 -8.352 1.00 33.33 C ATOM 69 C GLY A 5 -1.372 0.743 -9.161 1.00 44.44 C ATOM 70 O GLY A 5 -1.844 0.656 -10.294 1.00 55.51 O ATOM 0 H GLY A 5 0.243 -0.334 -6.728 1.00 64.25 H new ATOM 0 HA2 GLY A 5 -1.142 -1.377 -8.998 1.00 33.33 H new ATOM 0 HA3 GLY A 5 -1.827 -0.618 -7.575 1.00 33.33 H new ATOM 74 N ALA A 6 -1.098 1.906 -8.579 1.00 11.22 N ATOM 75 CA ALA A 6 -1.342 3.175 -9.254 1.00 23.12 C ATOM 76 C ALA A 6 -0.406 3.352 -10.444 1.00 64.25 C ATOM 77 O ALA A 6 -0.794 3.899 -11.476 1.00 14.43 O ATOM 78 CB ALA A 6 -1.182 4.331 -8.278 1.00 1.21 C ATOM 0 H ALA A 6 -0.707 1.996 -7.641 1.00 11.22 H new ATOM 0 HA ALA A 6 -2.366 3.169 -9.628 1.00 23.12 H new ATOM 0 HB1 ALA A 6 -1.367 5.272 -8.795 1.00 1.21 H new ATOM 0 HB2 ALA A 6 -1.896 4.219 -7.462 1.00 1.21 H new ATOM 0 HB3 ALA A 6 -0.169 4.331 -7.877 1.00 1.21 H new ATOM 84 N ALA A 7 0.830 2.885 -10.294 1.00 52.44 N ATOM 85 CA ALA A 7 1.821 2.991 -11.358 1.00 53.31 C ATOM 86 C ALA A 7 1.488 2.054 -12.514 1.00 13.00 C ATOM 87 O ALA A 7 1.625 2.419 -13.681 1.00 42.30 O ATOM 88 CB ALA A 7 3.211 2.691 -10.816 1.00 55.25 C ATOM 0 H ALA A 7 1.168 2.430 -9.446 1.00 52.44 H new ATOM 0 HA ALA A 7 1.803 4.013 -11.737 1.00 53.31 H new ATOM 0 HB1 ALA A 7 3.941 2.774 -11.621 1.00 55.25 H new ATOM 0 HB2 ALA A 7 3.456 3.404 -10.029 1.00 55.25 H new ATOM 0 HB3 ALA A 7 3.233 1.680 -10.409 1.00 55.25 H new ATOM 94 N ALA A 8 1.050 0.844 -12.181 1.00 52.13 N ATOM 95 CA ALA A 8 0.696 -0.145 -13.192 1.00 10.11 C ATOM 96 C ALA A 8 -0.525 0.299 -13.991 1.00 22.04 C ATOM 97 O ALA A 8 -0.532 0.231 -15.219 1.00 55.23 O ATOM 98 CB ALA A 8 0.441 -1.496 -12.541 1.00 74.32 C ATOM 0 H ALA A 8 0.932 0.525 -11.219 1.00 52.13 H new ATOM 0 HA ALA A 8 1.534 -0.239 -13.882 1.00 10.11 H new ATOM 0 HB1 ALA A 8 0.178 -2.225 -13.307 1.00 74.32 H new ATOM 0 HB2 ALA A 8 1.341 -1.825 -12.021 1.00 74.32 H new ATOM 0 HB3 ALA A 8 -0.378 -1.407 -11.828 1.00 74.32 H new ATOM 104 N ALA A 9 -1.555 0.752 -13.285 1.00 13.45 N ATOM 105 CA ALA A 9 -2.781 1.208 -13.928 1.00 40.53 C ATOM 106 C ALA A 9 -2.551 2.512 -14.686 1.00 31.14 C ATOM 107 O ALA A 9 -3.114 2.725 -15.759 1.00 5.33 O ATOM 108 CB ALA A 9 -3.886 1.383 -12.897 1.00 24.13 C ATOM 0 H ALA A 9 -1.565 0.813 -12.267 1.00 13.45 H new ATOM 0 HA ALA A 9 -3.088 0.449 -14.647 1.00 40.53 H new ATOM 0 HB1 ALA A 9 -4.795 1.724 -13.392 1.00 24.13 H new ATOM 0 HB2 ALA A 9 -4.077 0.430 -12.403 1.00 24.13 H new ATOM 0 HB3 ALA A 9 -3.578 2.120 -12.156 1.00 24.13 H new ATOM 114 N GLY A 10 -1.721 3.382 -14.119 1.00 24.03 N ATOM 115 CA GLY A 10 -1.432 4.654 -14.754 1.00 40.33 C ATOM 116 C GLY A 10 -0.538 4.506 -15.969 1.00 63.11 C ATOM 117 O GLY A 10 -0.695 5.225 -16.955 1.00 45.22 O ATOM 0 H GLY A 10 -1.244 3.228 -13.231 1.00 24.03 H new ATOM 0 HA2 GLY A 10 -2.367 5.129 -15.051 1.00 40.33 H new ATOM 0 HA3 GLY A 10 -0.953 5.316 -14.033 1.00 40.33 H new ATOM 121 N ALA A 11 0.404 3.571 -15.898 1.00 22.01 N ATOM 122 CA ALA A 11 1.327 3.331 -17.001 1.00 33.55 C ATOM 123 C ALA A 11 0.609 2.699 -18.189 1.00 24.23 C ATOM 124 O ALA A 11 0.832 3.083 -19.337 1.00 12.01 O ATOM 125 CB ALA A 11 2.476 2.444 -16.543 1.00 40.44 C ATOM 0 H ALA A 11 0.548 2.967 -15.088 1.00 22.01 H new ATOM 0 HA ALA A 11 1.730 4.292 -17.322 1.00 33.55 H new ATOM 0 HB1 ALA A 11 3.158 2.273 -17.376 1.00 40.44 H new ATOM 0 HB2 ALA A 11 3.012 2.934 -15.730 1.00 40.44 H new ATOM 0 HB3 ALA A 11 2.082 1.489 -16.194 1.00 40.44 H new ATOM 131 N VAL A 12 -0.252 1.727 -17.905 1.00 61.35 N ATOM 132 CA VAL A 12 -1.002 1.042 -18.951 1.00 74.41 C ATOM 133 C VAL A 12 -1.973 1.992 -19.644 1.00 5.13 C ATOM 134 O VAL A 12 -1.955 2.131 -20.867 1.00 14.42 O ATOM 135 CB VAL A 12 -1.790 -0.155 -18.385 1.00 4.03 C ATOM 136 CG1 VAL A 12 -0.848 -1.298 -18.038 1.00 43.00 C ATOM 137 CG2 VAL A 12 -2.599 0.268 -17.168 1.00 25.13 C ATOM 0 H VAL A 12 -0.447 1.396 -16.960 1.00 61.35 H new ATOM 0 HA VAL A 12 -0.273 0.679 -19.676 1.00 74.41 H new ATOM 0 HB VAL A 12 -2.483 -0.506 -19.150 1.00 4.03 H new ATOM 0 HG11 VAL A 12 -1.422 -2.135 -17.640 1.00 43.00 H new ATOM 0 HG12 VAL A 12 -0.317 -1.617 -18.935 1.00 43.00 H new ATOM 0 HG13 VAL A 12 -0.129 -0.963 -17.290 1.00 43.00 H new ATOM 0 HG21 VAL A 12 -3.149 -0.590 -16.781 1.00 25.13 H new ATOM 0 HG22 VAL A 12 -1.927 0.646 -16.398 1.00 25.13 H new ATOM 0 HG23 VAL A 12 -3.301 1.052 -17.452 1.00 25.13 H new ATOM 147 N VAL A 13 -2.818 2.645 -18.853 1.00 55.23 N ATOM 148 CA VAL A 13 -3.796 3.585 -19.390 1.00 21.31 C ATOM 149 C VAL A 13 -3.109 4.747 -20.099 1.00 74.52 C ATOM 150 O VAL A 13 -3.560 5.200 -21.150 1.00 75.33 O ATOM 151 CB VAL A 13 -4.707 4.141 -18.280 1.00 53.41 C ATOM 152 CG1 VAL A 13 -5.743 5.090 -18.865 1.00 24.10 C ATOM 153 CG2 VAL A 13 -5.380 3.006 -17.524 1.00 23.33 C ATOM 0 H VAL A 13 -2.846 2.541 -17.839 1.00 55.23 H new ATOM 0 HA VAL A 13 -4.405 3.034 -20.107 1.00 21.31 H new ATOM 0 HB VAL A 13 -4.092 4.701 -17.576 1.00 53.41 H new ATOM 0 HG11 VAL A 13 -6.378 5.473 -18.066 1.00 24.10 H new ATOM 0 HG12 VAL A 13 -5.238 5.921 -19.357 1.00 24.10 H new ATOM 0 HG13 VAL A 13 -6.356 4.556 -19.591 1.00 24.10 H new ATOM 0 HG21 VAL A 13 -6.020 3.418 -16.743 1.00 23.33 H new ATOM 0 HG22 VAL A 13 -5.983 2.416 -18.214 1.00 23.33 H new ATOM 0 HG23 VAL A 13 -4.620 2.369 -17.072 1.00 23.33 H new ATOM 163 N GLY A 14 -2.014 5.225 -19.516 1.00 71.35 N ATOM 164 CA GLY A 14 -1.282 6.330 -20.107 1.00 30.01 C ATOM 165 C GLY A 14 -0.683 5.975 -21.454 1.00 14.44 C ATOM 166 O GLY A 14 -0.563 6.829 -22.331 1.00 71.24 O ATOM 0 H GLY A 14 -1.621 4.867 -18.646 1.00 71.35 H new ATOM 0 HA2 GLY A 14 -1.950 7.183 -20.224 1.00 30.01 H new ATOM 0 HA3 GLY A 14 -0.486 6.639 -19.429 1.00 30.01 H new ATOM 170 N GLY A 15 -0.305 4.711 -21.617 1.00 51.22 N ATOM 171 CA GLY A 15 0.282 4.268 -22.869 1.00 15.45 C ATOM 172 C GLY A 15 -0.733 4.201 -23.993 1.00 31.24 C ATOM 173 O GLY A 15 -0.505 4.736 -25.078 1.00 64.14 O ATOM 0 H GLY A 15 -0.394 3.986 -20.905 1.00 51.22 H new ATOM 0 HA2 GLY A 15 1.087 4.947 -23.150 1.00 15.45 H new ATOM 0 HA3 GLY A 15 0.730 3.284 -22.729 1.00 15.45 H new ATOM 177 N LEU A 16 -1.856 3.540 -23.734 1.00 54.55 N ATOM 178 CA LEU A 16 -2.910 3.403 -24.734 1.00 71.00 C ATOM 179 C LEU A 16 -3.626 4.731 -24.957 1.00 2.40 C ATOM 180 O LEU A 16 -3.935 5.099 -26.090 1.00 0.25 O ATOM 181 CB LEU A 16 -3.916 2.335 -24.300 1.00 2.31 C ATOM 182 CG LEU A 16 -4.535 2.521 -22.914 1.00 73.53 C ATOM 183 CD1 LEU A 16 -6.008 2.883 -23.032 1.00 5.21 C ATOM 184 CD2 LEU A 16 -4.360 1.261 -22.079 1.00 25.12 C ATOM 0 H LEU A 16 -2.060 3.091 -22.841 1.00 54.55 H new ATOM 0 HA LEU A 16 -2.448 3.099 -25.673 1.00 71.00 H new ATOM 0 HB2 LEU A 16 -4.721 2.303 -25.034 1.00 2.31 H new ATOM 0 HB3 LEU A 16 -3.420 1.365 -24.327 1.00 2.31 H new ATOM 0 HG LEU A 16 -4.019 3.340 -22.413 1.00 73.53 H new ATOM 0 HD11 LEU A 16 -6.432 3.011 -22.036 1.00 5.21 H new ATOM 0 HD12 LEU A 16 -6.111 3.812 -23.593 1.00 5.21 H new ATOM 0 HD13 LEU A 16 -6.538 2.085 -23.552 1.00 5.21 H new ATOM 0 HD21 LEU A 16 -4.806 1.411 -21.096 1.00 25.12 H new ATOM 0 HD22 LEU A 16 -4.850 0.424 -22.576 1.00 25.12 H new ATOM 0 HD23 LEU A 16 -3.298 1.044 -21.966 1.00 25.12 H new ATOM 196 N GLY A 17 -3.885 5.449 -23.868 1.00 24.33 N ATOM 197 CA GLY A 17 -4.560 6.729 -23.966 1.00 0.40 C ATOM 198 C GLY A 17 -3.700 7.789 -24.626 1.00 74.14 C ATOM 199 O GLY A 17 -4.190 8.586 -25.425 1.00 41.22 O ATOM 0 H GLY A 17 -3.639 5.166 -22.919 1.00 24.33 H new ATOM 0 HA2 GLY A 17 -5.482 6.608 -24.535 1.00 0.40 H new ATOM 0 HA3 GLY A 17 -4.843 7.064 -22.968 1.00 0.40 H new ATOM 203 N GLY A 18 -2.414 7.799 -24.291 1.00 2.13 N ATOM 204 CA GLY A 18 -1.505 8.774 -24.865 1.00 11.34 C ATOM 205 C GLY A 18 -1.288 8.561 -26.350 1.00 11.05 C ATOM 206 O GLY A 18 -1.073 9.516 -27.096 1.00 5.20 O ATOM 0 H GLY A 18 -1.985 7.149 -23.632 1.00 2.13 H new ATOM 0 HA2 GLY A 18 -1.900 9.776 -24.699 1.00 11.34 H new ATOM 0 HA3 GLY A 18 -0.546 8.720 -24.349 1.00 11.34 H new ATOM 210 N TYR A 19 -1.343 7.305 -26.779 1.00 52.44 N ATOM 211 CA TYR A 19 -1.147 6.969 -28.185 1.00 2.35 C ATOM 212 C TYR A 19 -2.337 7.423 -29.025 1.00 4.23 C ATOM 213 O TYR A 19 -2.191 8.229 -29.943 1.00 45.22 O ATOM 214 CB TYR A 19 -0.939 5.462 -28.346 1.00 15.40 C ATOM 215 CG TYR A 19 -0.777 5.024 -29.784 1.00 1.21 C ATOM 216 CD1 TYR A 19 -0.476 5.943 -30.781 1.00 53.44 C ATOM 217 CD2 TYR A 19 -0.923 3.690 -30.145 1.00 0.32 C ATOM 218 CE1 TYR A 19 -0.328 5.547 -32.096 1.00 43.44 C ATOM 219 CE2 TYR A 19 -0.775 3.285 -31.457 1.00 43.02 C ATOM 220 CZ TYR A 19 -0.478 4.217 -32.429 1.00 44.33 C ATOM 221 OH TYR A 19 -0.329 3.819 -33.738 1.00 21.40 O ATOM 0 H TYR A 19 -1.521 6.503 -26.174 1.00 52.44 H new ATOM 0 HA TYR A 19 -0.258 7.492 -28.537 1.00 2.35 H new ATOM 0 HB2 TYR A 19 -0.055 5.163 -27.782 1.00 15.40 H new ATOM 0 HB3 TYR A 19 -1.789 4.938 -27.909 1.00 15.40 H new ATOM 0 HD1 TYR A 19 -0.356 6.985 -30.524 1.00 53.44 H new ATOM 0 HD2 TYR A 19 -1.156 2.957 -29.387 1.00 0.32 H new ATOM 0 HE1 TYR A 19 -0.096 6.275 -32.859 1.00 43.44 H new ATOM 0 HE2 TYR A 19 -0.891 2.244 -31.720 1.00 43.02 H new ATOM 0 HH TYR A 19 -0.465 2.851 -33.803 1.00 21.40 H new ATOM 231 N MET A 20 -3.515 6.899 -28.702 1.00 3.51 N ATOM 232 CA MET A 20 -4.731 7.252 -29.425 1.00 71.31 C ATOM 233 C MET A 20 -4.905 8.766 -29.492 1.00 63.30 C ATOM 234 O MET A 20 -4.940 9.349 -30.576 1.00 53.32 O ATOM 235 CB MET A 20 -5.951 6.616 -28.755 1.00 24.11 C ATOM 236 CG MET A 20 -5.962 6.769 -27.243 1.00 24.14 C ATOM 237 SD MET A 20 -7.025 5.561 -26.430 1.00 32.21 S ATOM 238 CE MET A 20 -6.406 4.035 -27.135 1.00 45.52 C ATOM 0 H MET A 20 -3.653 6.229 -27.945 1.00 3.51 H new ATOM 0 HA MET A 20 -4.643 6.869 -30.442 1.00 71.31 H new ATOM 0 HB2 MET A 20 -6.856 7.066 -29.164 1.00 24.11 H new ATOM 0 HB3 MET A 20 -5.981 5.555 -29.005 1.00 24.11 H new ATOM 0 HG2 MET A 20 -4.945 6.666 -26.864 1.00 24.14 H new ATOM 0 HG3 MET A 20 -6.298 7.774 -26.986 1.00 24.14 H new ATOM 0 HE1 MET A 20 -6.319 3.281 -26.352 1.00 45.52 H new ATOM 0 HE2 MET A 20 -7.095 3.683 -27.903 1.00 45.52 H new ATOM 0 HE3 MET A 20 -5.426 4.211 -27.580 1.00 45.52 H new ATOM 248 N LEU A 21 -5.013 9.396 -28.328 1.00 3.22 N ATOM 249 CA LEU A 21 -5.183 10.843 -28.254 1.00 50.23 C ATOM 250 C LEU A 21 -3.984 11.564 -28.862 1.00 51.20 C ATOM 251 O LEU A 21 -4.099 12.696 -29.330 1.00 11.22 O ATOM 252 CB LEU A 21 -5.373 11.281 -26.801 1.00 41.00 C ATOM 253 CG LEU A 21 -6.660 12.048 -26.494 1.00 5.03 C ATOM 254 CD1 LEU A 21 -7.854 11.106 -26.487 1.00 43.43 C ATOM 255 CD2 LEU A 21 -6.543 12.773 -25.161 1.00 43.30 C ATOM 0 H LEU A 21 -4.986 8.928 -27.422 1.00 3.22 H new ATOM 0 HA LEU A 21 -6.072 11.109 -28.826 1.00 50.23 H new ATOM 0 HB2 LEU A 21 -5.343 10.394 -26.168 1.00 41.00 H new ATOM 0 HB3 LEU A 21 -4.525 11.905 -26.517 1.00 41.00 H new ATOM 0 HG LEU A 21 -6.814 12.791 -27.277 1.00 5.03 H new ATOM 0 HD11 LEU A 21 -8.761 11.669 -26.267 1.00 43.43 H new ATOM 0 HD12 LEU A 21 -7.949 10.632 -27.464 1.00 43.43 H new ATOM 0 HD13 LEU A 21 -7.709 10.340 -25.725 1.00 43.43 H new ATOM 0 HD21 LEU A 21 -7.468 13.314 -24.958 1.00 43.30 H new ATOM 0 HD22 LEU A 21 -6.365 12.048 -24.367 1.00 43.30 H new ATOM 0 HD23 LEU A 21 -5.712 13.478 -25.202 1.00 43.30 H new ATOM 267 N GLY A 22 -2.833 10.899 -28.853 1.00 61.33 N ATOM 268 CA GLY A 22 -1.630 11.491 -29.408 1.00 64.31 C ATOM 269 C GLY A 22 -1.657 11.549 -30.923 1.00 33.34 C ATOM 270 O GLY A 22 -1.457 12.610 -31.514 1.00 23.33 O ATOM 0 H GLY A 22 -2.712 9.961 -28.471 1.00 61.33 H new ATOM 0 HA2 GLY A 22 -1.509 12.499 -29.011 1.00 64.31 H new ATOM 0 HA3 GLY A 22 -0.763 10.915 -29.085 1.00 64.31 H new ATOM 274 N SER A 23 -1.905 10.405 -31.553 1.00 22.23 N ATOM 275 CA SER A 23 -1.952 10.329 -33.008 1.00 73.41 C ATOM 276 C SER A 23 -3.239 10.949 -33.543 1.00 14.01 C ATOM 277 O SER A 23 -3.276 11.462 -34.661 1.00 11.44 O ATOM 278 CB SER A 23 -1.845 8.873 -33.467 1.00 51.24 C ATOM 279 OG SER A 23 -2.878 8.550 -34.382 1.00 61.31 O ATOM 0 H SER A 23 -2.076 9.519 -31.078 1.00 22.23 H new ATOM 0 HA SER A 23 -1.106 10.891 -33.404 1.00 73.41 H new ATOM 0 HB2 SER A 23 -0.875 8.706 -33.935 1.00 51.24 H new ATOM 0 HB3 SER A 23 -1.900 8.211 -32.603 1.00 51.24 H new ATOM 0 HG SER A 23 -2.787 7.615 -34.662 1.00 61.31 H new ATOM 285 N ALA A 24 -4.294 10.897 -32.735 1.00 42.15 N ATOM 286 CA ALA A 24 -5.583 11.455 -33.125 1.00 44.23 C ATOM 287 C ALA A 24 -5.502 12.970 -33.276 1.00 42.50 C ATOM 288 O ALA A 24 -6.018 13.536 -34.239 1.00 54.12 O ATOM 289 CB ALA A 24 -6.650 11.080 -32.107 1.00 43.35 C ATOM 0 H ALA A 24 -4.281 10.474 -31.807 1.00 42.15 H new ATOM 0 HA ALA A 24 -5.856 11.034 -34.093 1.00 44.23 H new ATOM 0 HB1 ALA A 24 -7.607 11.503 -32.411 1.00 43.35 H new ATOM 0 HB2 ALA A 24 -6.734 9.995 -32.051 1.00 43.35 H new ATOM 0 HB3 ALA A 24 -6.374 11.473 -31.129 1.00 43.35 H new ATOM 295 N MET A 25 -4.851 13.622 -32.318 1.00 20.12 N ATOM 296 CA MET A 25 -4.703 15.072 -32.345 1.00 43.43 C ATOM 297 C MET A 25 -3.592 15.487 -33.305 1.00 4.24 C ATOM 298 O MET A 25 -3.609 16.591 -33.849 1.00 70.03 O ATOM 299 CB MET A 25 -4.405 15.603 -30.942 1.00 22.25 C ATOM 300 CG MET A 25 -5.522 16.458 -30.365 1.00 45.13 C ATOM 301 SD MET A 25 -6.152 15.817 -28.802 1.00 62.35 S ATOM 302 CE MET A 25 -7.815 16.481 -28.810 1.00 73.43 C ATOM 0 H MET A 25 -4.418 13.169 -31.513 1.00 20.12 H new ATOM 0 HA MET A 25 -5.642 15.501 -32.695 1.00 43.43 H new ATOM 0 HB2 MET A 25 -4.222 14.761 -30.275 1.00 22.25 H new ATOM 0 HB3 MET A 25 -3.488 16.191 -30.972 1.00 22.25 H new ATOM 0 HG2 MET A 25 -5.156 17.474 -30.215 1.00 45.13 H new ATOM 0 HG3 MET A 25 -6.338 16.516 -31.085 1.00 45.13 H new ATOM 0 HE1 MET A 25 -8.335 16.171 -27.904 1.00 73.43 H new ATOM 0 HE2 MET A 25 -7.772 17.569 -28.849 1.00 73.43 H new ATOM 0 HE3 MET A 25 -8.352 16.108 -29.682 1.00 73.43 H new ATOM 312 N SER A 26 -2.627 14.596 -33.506 1.00 64.23 N ATOM 313 CA SER A 26 -1.505 14.871 -34.397 1.00 13.41 C ATOM 314 C SER A 26 -1.947 14.827 -35.856 1.00 52.45 C ATOM 315 O SER A 26 -1.417 15.552 -36.699 1.00 71.21 O ATOM 316 CB SER A 26 -0.380 13.862 -34.162 1.00 71.23 C ATOM 317 OG SER A 26 0.414 14.233 -33.049 1.00 31.44 O ATOM 0 H SER A 26 -2.599 13.677 -33.064 1.00 64.23 H new ATOM 0 HA SER A 26 -1.136 15.873 -34.177 1.00 13.41 H new ATOM 0 HB2 SER A 26 -0.804 12.872 -33.996 1.00 71.23 H new ATOM 0 HB3 SER A 26 0.245 13.796 -35.053 1.00 71.23 H new ATOM 0 HG SER A 26 0.030 13.852 -32.232 1.00 31.44 H new ATOM 323 N ARG A 27 -2.922 13.972 -36.147 1.00 41.15 N ATOM 324 CA ARG A 27 -3.435 13.832 -37.505 1.00 32.32 C ATOM 325 C ARG A 27 -4.197 15.083 -37.930 1.00 54.30 C ATOM 326 O ARG A 27 -4.278 16.057 -37.181 1.00 50.12 O ATOM 327 CB ARG A 27 -4.347 12.608 -37.604 1.00 35.32 C ATOM 328 CG ARG A 27 -3.711 11.430 -38.323 1.00 42.04 C ATOM 329 CD ARG A 27 -2.595 10.810 -37.497 1.00 61.44 C ATOM 330 NE ARG A 27 -1.478 10.369 -38.329 1.00 50.41 N ATOM 331 CZ ARG A 27 -0.307 9.978 -37.840 1.00 21.13 C ATOM 332 NH1 ARG A 27 -0.101 9.971 -36.530 1.00 3.40 N ATOM 333 NH2 ARG A 27 0.661 9.591 -38.661 1.00 11.10 N ATOM 0 H ARG A 27 -3.372 13.366 -35.461 1.00 41.15 H new ATOM 0 HA ARG A 27 -2.586 13.700 -38.176 1.00 32.32 H new ATOM 0 HB2 ARG A 27 -4.634 12.297 -36.599 1.00 35.32 H new ATOM 0 HB3 ARG A 27 -5.263 12.889 -38.125 1.00 35.32 H new ATOM 0 HG2 ARG A 27 -4.471 10.677 -38.533 1.00 42.04 H new ATOM 0 HG3 ARG A 27 -3.314 11.759 -39.283 1.00 42.04 H new ATOM 0 HD2 ARG A 27 -2.238 11.536 -36.767 1.00 61.44 H new ATOM 0 HD3 ARG A 27 -2.987 9.961 -36.937 1.00 61.44 H new ATOM 0 HE ARG A 27 -1.605 10.361 -39.341 1.00 50.41 H new ATOM 0 HH11 ARG A 27 -0.843 10.266 -35.895 1.00 3.40 H new ATOM 0 HH12 ARG A 27 0.799 9.670 -36.157 1.00 3.40 H new ATOM 0 HH21 ARG A 27 0.506 9.594 -39.669 1.00 11.10 H new ATOM 0 HH22 ARG A 27 1.560 9.291 -38.284 1.00 11.10 H new