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= -0.069 X(o=-0.069,f=-0.069) USER MOD Single : A 3 MET CE :methyl -118:sc= -3.16! (180deg=-7.22!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 135:sc= -1.77 (180deg=-5.06!) 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 23 N HIS A 2 0.681 0.781 -2.553 1.00 3.30 N ATOM 24 CA HIS A 2 -0.259 0.989 -3.649 1.00 2.13 C ATOM 25 C HIS A 2 0.440 1.613 -4.853 1.00 12.31 C ATOM 26 O HIS A 2 -0.188 1.878 -5.878 1.00 65.40 O ATOM 27 CB HIS A 2 -1.414 1.882 -3.195 1.00 40.10 C ATOM 28 CG HIS A 2 -2.606 1.825 -4.099 1.00 74.45 C ATOM 29 ND1 HIS A 2 -3.149 2.940 -4.701 1.00 15.43 N ATOM 30 CD2 HIS A 2 -3.360 0.776 -4.505 1.00 62.05 C ATOM 31 CE1 HIS A 2 -4.186 2.581 -5.436 1.00 34.21 C ATOM 32 NE2 HIS A 2 -4.335 1.272 -5.335 1.00 51.30 N ATOM 0 HA HIS A 2 -0.655 0.018 -3.945 1.00 2.13 H new ATOM 0 HB2 HIS A 2 -1.716 1.588 -2.190 1.00 40.10 H new ATOM 0 HB3 HIS A 2 -1.064 2.912 -3.134 1.00 40.10 H new ATOM 0 HD2 HIS A 2 -3.220 -0.258 -4.228 1.00 62.05 H new ATOM 0 HE1 HIS A 2 -4.807 3.244 -6.020 1.00 34.21 H new ATOM 0 HE2 HIS A 2 -5.057 0.720 -5.798 1.00 51.30 H new ATOM 40 N MET A 3 1.741 1.847 -4.720 1.00 64.24 N ATOM 41 CA MET A 3 2.525 2.440 -5.798 1.00 74.32 C ATOM 42 C MET A 3 2.598 1.500 -6.997 1.00 62.23 C ATOM 43 O MET A 3 2.666 1.944 -8.143 1.00 5.32 O ATOM 44 CB MET A 3 3.935 2.772 -5.309 1.00 5.42 C ATOM 45 CG MET A 3 4.597 1.637 -4.545 1.00 64.13 C ATOM 46 SD MET A 3 6.013 0.943 -5.421 1.00 11.51 S ATOM 47 CE MET A 3 5.499 -0.763 -5.598 1.00 32.23 C ATOM 0 H MET A 3 2.275 1.635 -3.877 1.00 64.24 H new ATOM 0 HA MET A 3 2.031 3.360 -6.109 1.00 74.32 H new ATOM 0 HB2 MET A 3 4.556 3.033 -6.166 1.00 5.42 H new ATOM 0 HB3 MET A 3 3.890 3.653 -4.668 1.00 5.42 H new ATOM 0 HG2 MET A 3 4.921 2.001 -3.570 1.00 64.13 H new ATOM 0 HG3 MET A 3 3.865 0.850 -4.365 1.00 64.13 H new ATOM 0 HE1 MET A 3 6.199 -1.411 -5.070 1.00 32.23 H new ATOM 0 HE2 MET A 3 4.501 -0.888 -5.177 1.00 32.23 H new ATOM 0 HE3 MET A 3 5.483 -1.030 -6.655 1.00 32.23 H new ATOM 57 N ALA A 4 2.584 0.199 -6.726 1.00 23.14 N ATOM 58 CA ALA A 4 2.648 -0.803 -7.782 1.00 53.14 C ATOM 59 C ALA A 4 1.341 -0.857 -8.567 1.00 30.25 C ATOM 60 O ALA A 4 1.343 -1.031 -9.784 1.00 43.15 O ATOM 61 CB ALA A 4 2.971 -2.169 -7.196 1.00 34.22 C ATOM 0 H ALA A 4 2.529 -0.186 -5.783 1.00 23.14 H new ATOM 0 HA ALA A 4 3.444 -0.519 -8.470 1.00 53.14 H new ATOM 0 HB1 ALA A 4 3.015 -2.907 -7.997 1.00 34.22 H new ATOM 0 HB2 ALA A 4 3.934 -2.128 -6.686 1.00 34.22 H new ATOM 0 HB3 ALA A 4 2.196 -2.452 -6.484 1.00 34.22 H new ATOM 67 N GLY A 5 0.225 -0.708 -7.859 1.00 71.13 N ATOM 68 CA GLY A 5 -1.074 -0.744 -8.506 1.00 63.22 C ATOM 69 C GLY A 5 -1.346 0.499 -9.329 1.00 51.13 C ATOM 70 O GLY A 5 -1.794 0.409 -10.472 1.00 41.30 O ATOM 0 H GLY A 5 0.197 -0.563 -6.850 1.00 71.13 H new ATOM 0 HA2 GLY A 5 -1.132 -1.622 -9.149 1.00 63.22 H new ATOM 0 HA3 GLY A 5 -1.851 -0.852 -7.749 1.00 63.22 H new ATOM 74 N ALA A 6 -1.077 1.663 -8.747 1.00 41.10 N ATOM 75 CA ALA A 6 -1.296 2.930 -9.434 1.00 65.34 C ATOM 76 C ALA A 6 -0.334 3.091 -10.607 1.00 52.01 C ATOM 77 O ALA A 6 -0.698 3.634 -11.650 1.00 20.40 O ATOM 78 CB ALA A 6 -1.145 4.091 -8.462 1.00 61.54 C ATOM 0 H ALA A 6 -0.707 1.755 -7.801 1.00 41.10 H new ATOM 0 HA ALA A 6 -2.312 2.931 -9.828 1.00 65.34 H new ATOM 0 HB1 ALA A 6 -1.311 5.031 -8.989 1.00 61.54 H new ATOM 0 HB2 ALA A 6 -1.876 3.991 -7.659 1.00 61.54 H new ATOM 0 HB3 ALA A 6 -0.140 4.084 -8.041 1.00 61.54 H new ATOM 84 N ALA A 7 0.894 2.617 -10.428 1.00 65.05 N ATOM 85 CA ALA A 7 1.908 2.708 -11.473 1.00 35.34 C ATOM 86 C ALA A 7 1.593 1.762 -12.626 1.00 70.34 C ATOM 87 O ALA A 7 1.756 2.116 -13.794 1.00 32.43 O ATOM 88 CB ALA A 7 3.284 2.405 -10.900 1.00 3.22 C ATOM 0 H ALA A 7 1.212 2.166 -9.570 1.00 65.05 H new ATOM 0 HA ALA A 7 1.905 3.726 -11.862 1.00 35.34 H new ATOM 0 HB1 ALA A 7 4.031 2.476 -11.690 1.00 3.22 H new ATOM 0 HB2 ALA A 7 3.517 3.124 -10.114 1.00 3.22 H new ATOM 0 HB3 ALA A 7 3.291 1.398 -10.484 1.00 3.22 H new ATOM 94 N ALA A 8 1.142 0.557 -12.292 1.00 3.12 N ATOM 95 CA ALA A 8 0.804 -0.439 -13.300 1.00 72.34 C ATOM 96 C ALA A 8 -0.396 0.005 -14.130 1.00 33.22 C ATOM 97 O ALA A 8 -0.378 -0.076 -15.358 1.00 10.54 O ATOM 98 CB ALA A 8 0.525 -1.783 -12.643 1.00 1.34 C ATOM 0 H ALA A 8 1.002 0.247 -11.330 1.00 3.12 H new ATOM 0 HA ALA A 8 1.657 -0.545 -13.970 1.00 72.34 H new ATOM 0 HB1 ALA A 8 0.274 -2.517 -13.409 1.00 1.34 H new ATOM 0 HB2 ALA A 8 1.411 -2.113 -12.100 1.00 1.34 H new ATOM 0 HB3 ALA A 8 -0.310 -1.683 -11.949 1.00 1.34 H new ATOM 104 N ALA A 9 -1.438 0.473 -13.451 1.00 34.23 N ATOM 105 CA ALA A 9 -2.647 0.931 -14.125 1.00 64.24 C ATOM 106 C ALA A 9 -2.391 2.226 -14.889 1.00 74.55 C ATOM 107 O ALA A 9 -2.929 2.433 -15.977 1.00 30.45 O ATOM 108 CB ALA A 9 -3.772 1.122 -13.120 1.00 13.21 C ATOM 0 H ALA A 9 -1.469 0.545 -12.434 1.00 34.23 H new ATOM 0 HA ALA A 9 -2.944 0.168 -14.844 1.00 64.24 H new ATOM 0 HB1 ALA A 9 -4.668 1.464 -13.638 1.00 13.21 H new ATOM 0 HB2 ALA A 9 -3.980 0.175 -12.622 1.00 13.21 H new ATOM 0 HB3 ALA A 9 -3.476 1.864 -12.379 1.00 13.21 H new ATOM 114 N GLY A 10 -1.567 3.095 -14.313 1.00 14.32 N ATOM 115 CA GLY A 10 -1.256 4.360 -14.954 1.00 34.34 C ATOM 116 C GLY A 10 -0.338 4.194 -16.148 1.00 24.22 C ATOM 117 O GLY A 10 -0.468 4.905 -17.143 1.00 52.14 O ATOM 0 H GLY A 10 -1.109 2.946 -13.414 1.00 14.32 H new ATOM 0 HA2 GLY A 10 -2.181 4.839 -15.275 1.00 34.34 H new ATOM 0 HA3 GLY A 10 -0.788 5.026 -14.229 1.00 34.34 H new ATOM 121 N ALA A 11 0.596 3.253 -16.048 1.00 51.10 N ATOM 122 CA ALA A 11 1.540 2.996 -17.128 1.00 51.04 C ATOM 123 C ALA A 11 0.844 2.358 -18.326 1.00 34.03 C ATOM 124 O ALA A 11 1.093 2.730 -19.472 1.00 71.15 O ATOM 125 CB ALA A 11 2.673 2.107 -16.639 1.00 21.42 C ATOM 0 H ALA A 11 0.719 2.656 -15.230 1.00 51.10 H new ATOM 0 HA ALA A 11 1.955 3.951 -17.449 1.00 51.04 H new ATOM 0 HB1 ALA A 11 3.370 1.924 -17.456 1.00 21.42 H new ATOM 0 HB2 ALA A 11 3.196 2.601 -15.820 1.00 21.42 H new ATOM 0 HB3 ALA A 11 2.266 1.158 -16.289 1.00 21.42 H new ATOM 131 N VAL A 12 -0.030 1.394 -18.052 1.00 12.32 N ATOM 132 CA VAL A 12 -0.763 0.705 -19.107 1.00 31.53 C ATOM 133 C VAL A 12 -1.712 1.655 -19.829 1.00 22.24 C ATOM 134 O VAL A 12 -1.668 1.782 -21.052 1.00 41.43 O ATOM 135 CB VAL A 12 -1.570 -0.481 -18.546 1.00 72.52 C ATOM 136 CG1 VAL A 12 -0.644 -1.627 -18.169 1.00 62.40 C ATOM 137 CG2 VAL A 12 -2.402 -0.042 -17.351 1.00 1.23 C ATOM 0 H VAL A 12 -0.247 1.073 -17.109 1.00 12.32 H new ATOM 0 HA VAL A 12 -0.023 0.330 -19.814 1.00 31.53 H new ATOM 0 HB VAL A 12 -2.249 -0.835 -19.322 1.00 72.52 H new ATOM 0 HG11 VAL A 12 -1.232 -2.456 -17.775 1.00 62.40 H new ATOM 0 HG12 VAL A 12 -0.097 -1.958 -19.052 1.00 62.40 H new ATOM 0 HG13 VAL A 12 0.062 -1.290 -17.410 1.00 62.40 H new ATOM 0 HG21 VAL A 12 -2.965 -0.893 -16.968 1.00 1.23 H new ATOM 0 HG22 VAL A 12 -1.744 0.339 -16.570 1.00 1.23 H new ATOM 0 HG23 VAL A 12 -3.094 0.743 -17.658 1.00 1.23 H new ATOM 147 N VAL A 13 -2.570 2.321 -19.062 1.00 44.14 N ATOM 148 CA VAL A 13 -3.529 3.262 -19.628 1.00 41.03 C ATOM 149 C VAL A 13 -2.820 4.412 -20.334 1.00 44.13 C ATOM 150 O VAL A 13 -3.245 4.858 -21.399 1.00 15.01 O ATOM 151 CB VAL A 13 -4.459 3.836 -18.543 1.00 73.12 C ATOM 152 CG1 VAL A 13 -5.475 4.786 -19.158 1.00 41.45 C ATOM 153 CG2 VAL A 13 -5.156 2.712 -17.791 1.00 1.33 C ATOM 0 H VAL A 13 -2.620 2.226 -18.048 1.00 44.14 H new ATOM 0 HA VAL A 13 -4.126 2.708 -20.352 1.00 41.03 H new ATOM 0 HB VAL A 13 -3.855 4.399 -17.832 1.00 73.12 H new ATOM 0 HG11 VAL A 13 -6.123 5.181 -18.376 1.00 41.45 H new ATOM 0 HG12 VAL A 13 -4.954 5.609 -19.648 1.00 41.45 H new ATOM 0 HG13 VAL A 13 -6.077 4.250 -19.892 1.00 41.45 H new ATOM 0 HG21 VAL A 13 -5.809 3.135 -17.028 1.00 1.33 H new ATOM 0 HG22 VAL A 13 -5.749 2.120 -18.489 1.00 1.33 H new ATOM 0 HG23 VAL A 13 -4.410 2.074 -17.317 1.00 1.33 H new ATOM 163 N GLY A 14 -1.733 4.889 -19.733 1.00 74.44 N ATOM 164 CA GLY A 14 -0.981 5.983 -20.319 1.00 74.10 C ATOM 165 C GLY A 14 -0.357 5.611 -21.649 1.00 71.13 C ATOM 166 O GLY A 14 -0.212 6.455 -22.533 1.00 33.24 O ATOM 0 H GLY A 14 -1.360 4.537 -18.851 1.00 74.44 H new ATOM 0 HA2 GLY A 14 -1.640 6.840 -20.458 1.00 74.10 H new ATOM 0 HA3 GLY A 14 -0.197 6.293 -19.627 1.00 74.10 H new ATOM 170 N GLY A 15 0.016 4.343 -21.793 1.00 34.44 N ATOM 171 CA GLY A 15 0.625 3.883 -23.027 1.00 3.51 C ATOM 172 C GLY A 15 -0.366 3.812 -24.171 1.00 61.15 C ATOM 173 O GLY A 15 -0.111 4.335 -25.257 1.00 63.33 O ATOM 0 H GLY A 15 -0.093 3.626 -21.076 1.00 34.44 H new ATOM 0 HA2 GLY A 15 1.441 4.553 -23.298 1.00 3.51 H new ATOM 0 HA3 GLY A 15 1.062 2.897 -22.867 1.00 3.51 H new ATOM 177 N LEU A 16 -1.499 3.162 -23.931 1.00 12.13 N ATOM 178 CA LEU A 16 -2.533 3.022 -24.951 1.00 5.20 C ATOM 179 C LEU A 16 -3.234 4.353 -25.202 1.00 1.22 C ATOM 180 O LEU A 16 -3.517 4.712 -26.344 1.00 62.00 O ATOM 181 CB LEU A 16 -3.555 1.966 -24.528 1.00 23.30 C ATOM 182 CG LEU A 16 -4.202 2.169 -23.158 1.00 30.24 C ATOM 183 CD1 LEU A 16 -5.669 2.540 -23.310 1.00 1.30 C ATOM 184 CD2 LEU A 16 -4.053 0.916 -22.306 1.00 42.34 C ATOM 0 H LEU A 16 -1.726 2.723 -23.039 1.00 12.13 H new ATOM 0 HA LEU A 16 -2.054 2.704 -25.877 1.00 5.20 H new ATOM 0 HB2 LEU A 16 -4.344 1.932 -25.279 1.00 23.30 H new ATOM 0 HB3 LEU A 16 -3.066 0.992 -24.536 1.00 23.30 H new ATOM 0 HG LEU A 16 -3.691 2.990 -22.655 1.00 30.24 H new ATOM 0 HD11 LEU A 16 -6.113 2.680 -22.324 1.00 1.30 H new ATOM 0 HD12 LEU A 16 -5.753 3.465 -23.881 1.00 1.30 H new ATOM 0 HD13 LEU A 16 -6.194 1.741 -23.834 1.00 1.30 H new ATOM 0 HD21 LEU A 16 -4.519 1.079 -21.334 1.00 42.34 H new ATOM 0 HD22 LEU A 16 -4.538 0.077 -22.805 1.00 42.34 H new ATOM 0 HD23 LEU A 16 -2.995 0.694 -22.168 1.00 42.34 H new ATOM 196 N GLY A 17 -3.510 5.083 -24.125 1.00 52.01 N ATOM 197 CA GLY A 17 -4.174 6.367 -24.250 1.00 11.40 C ATOM 198 C GLY A 17 -3.293 7.414 -24.902 1.00 53.52 C ATOM 199 O GLY A 17 -3.760 8.207 -25.719 1.00 51.11 O ATOM 0 H GLY A 17 -3.286 4.808 -23.169 1.00 52.01 H new ATOM 0 HA2 GLY A 17 -5.085 6.246 -24.837 1.00 11.40 H new ATOM 0 HA3 GLY A 17 -4.475 6.714 -23.262 1.00 11.40 H new ATOM 203 N GLY A 18 -2.014 7.419 -24.539 1.00 50.14 N ATOM 204 CA GLY A 18 -1.087 8.382 -25.103 1.00 45.43 C ATOM 205 C GLY A 18 -0.840 8.153 -26.581 1.00 64.12 C ATOM 206 O GLY A 18 -0.602 9.099 -27.332 1.00 44.12 O ATOM 0 H GLY A 18 -1.604 6.773 -23.864 1.00 50.14 H new ATOM 0 HA2 GLY A 18 -1.479 9.388 -24.955 1.00 45.43 H new ATOM 0 HA3 GLY A 18 -0.140 8.327 -24.567 1.00 45.43 H new ATOM 210 N TYR A 19 -0.894 6.893 -27.000 1.00 14.52 N ATOM 211 CA TYR A 19 -0.671 6.542 -28.397 1.00 44.11 C ATOM 212 C TYR A 19 -1.839 6.996 -29.267 1.00 31.12 C ATOM 213 O TYR A 19 -1.668 7.792 -30.190 1.00 22.51 O ATOM 214 CB TYR A 19 -0.471 5.032 -28.539 1.00 44.34 C ATOM 215 CG TYR A 19 -0.281 4.579 -29.969 1.00 64.22 C ATOM 216 CD1 TYR A 19 0.048 5.487 -30.969 1.00 21.44 C ATOM 217 CD2 TYR A 19 -0.431 3.243 -30.321 1.00 43.21 C ATOM 218 CE1 TYR A 19 0.222 5.077 -32.277 1.00 0.15 C ATOM 219 CE2 TYR A 19 -0.257 2.824 -31.626 1.00 52.50 C ATOM 220 CZ TYR A 19 0.069 3.745 -32.600 1.00 52.01 C ATOM 221 OH TYR A 19 0.241 3.332 -33.901 1.00 40.14 O ATOM 0 H TYR A 19 -1.090 6.098 -26.392 1.00 14.52 H new ATOM 0 HA TYR A 19 0.230 7.055 -28.735 1.00 44.11 H new ATOM 0 HB2 TYR A 19 0.398 4.732 -27.953 1.00 44.34 H new ATOM 0 HB3 TYR A 19 -1.334 4.518 -28.115 1.00 44.34 H new ATOM 0 HD1 TYR A 19 0.170 6.531 -30.719 1.00 21.44 H new ATOM 0 HD2 TYR A 19 -0.688 2.520 -29.561 1.00 43.21 H new ATOM 0 HE1 TYR A 19 0.476 5.796 -33.042 1.00 0.15 H new ATOM 0 HE2 TYR A 19 -0.376 1.782 -31.882 1.00 52.50 H new ATOM 0 HH TYR A 19 0.099 2.364 -33.959 1.00 40.14 H new ATOM 231 N MET A 20 -3.027 6.484 -28.964 1.00 34.41 N ATOM 232 CA MET A 20 -4.226 6.837 -29.716 1.00 63.02 C ATOM 233 C MET A 20 -4.387 8.351 -29.802 1.00 12.45 C ATOM 234 O MET A 20 -4.396 8.925 -30.892 1.00 23.42 O ATOM 235 CB MET A 20 -5.464 6.216 -29.066 1.00 4.20 C ATOM 236 CG MET A 20 -5.506 6.384 -27.556 1.00 3.42 C ATOM 237 SD MET A 20 -6.595 5.192 -26.754 1.00 51.12 S ATOM 238 CE MET A 20 -5.973 3.656 -27.432 1.00 65.51 C ATOM 0 H MET A 20 -3.186 5.823 -28.203 1.00 34.41 H new ATOM 0 HA MET A 20 -4.120 6.443 -30.727 1.00 63.02 H new ATOM 0 HB2 MET A 20 -6.357 6.668 -29.499 1.00 4.20 H new ATOM 0 HB3 MET A 20 -5.496 5.153 -29.306 1.00 4.20 H new ATOM 0 HG2 MET A 20 -4.498 6.277 -27.154 1.00 3.42 H new ATOM 0 HG3 MET A 20 -5.839 7.394 -27.316 1.00 3.42 H new ATOM 0 HE1 MET A 20 -5.874 2.920 -26.634 1.00 65.51 H new ATOM 0 HE2 MET A 20 -6.667 3.284 -28.186 1.00 65.51 H new ATOM 0 HE3 MET A 20 -4.999 3.828 -27.889 1.00 65.51 H new ATOM 248 N LEU A 21 -4.515 8.994 -28.646 1.00 53.11 N ATOM 249 CA LEU A 21 -4.677 10.443 -28.590 1.00 61.13 C ATOM 250 C LEU A 21 -3.460 11.150 -29.180 1.00 35.42 C ATOM 251 O LEU A 21 -3.558 12.278 -29.661 1.00 62.41 O ATOM 252 CB LEU A 21 -4.894 10.896 -27.146 1.00 1.44 C ATOM 253 CG LEU A 21 -6.180 11.677 -26.873 1.00 73.21 C ATOM 254 CD1 LEU A 21 -7.321 10.727 -26.543 1.00 31.13 C ATOM 255 CD2 LEU A 21 -5.970 12.674 -25.743 1.00 41.01 C ATOM 0 H LEU A 21 -4.510 8.535 -27.735 1.00 53.11 H new ATOM 0 HA LEU A 21 -5.552 10.710 -29.183 1.00 61.13 H new ATOM 0 HB2 LEU A 21 -4.885 10.015 -26.505 1.00 1.44 H new ATOM 0 HB3 LEU A 21 -4.047 11.515 -26.849 1.00 1.44 H new ATOM 0 HG LEU A 21 -6.444 12.231 -27.774 1.00 73.21 H new ATOM 0 HD11 LEU A 21 -8.228 11.300 -26.352 1.00 31.13 H new ATOM 0 HD12 LEU A 21 -7.488 10.053 -27.383 1.00 31.13 H new ATOM 0 HD13 LEU A 21 -7.066 10.146 -25.657 1.00 31.13 H new ATOM 0 HD21 LEU A 21 -6.896 13.220 -25.563 1.00 41.01 H new ATOM 0 HD22 LEU A 21 -5.681 12.141 -24.837 1.00 41.01 H new ATOM 0 HD23 LEU A 21 -5.182 13.375 -26.018 1.00 41.01 H new ATOM 267 N GLY A 22 -2.314 10.477 -29.140 1.00 74.52 N ATOM 268 CA GLY A 22 -1.096 11.055 -29.676 1.00 23.35 C ATOM 269 C GLY A 22 -1.091 11.098 -31.191 1.00 32.33 C ATOM 270 O GLY A 22 -0.871 12.151 -31.788 1.00 10.30 O ATOM 0 H GLY A 22 -2.208 9.542 -28.746 1.00 74.52 H new ATOM 0 HA2 GLY A 22 -0.976 12.066 -29.287 1.00 23.35 H new ATOM 0 HA3 GLY A 22 -0.240 10.476 -29.329 1.00 23.35 H new ATOM 274 N SER A 23 -1.333 9.949 -31.814 1.00 54.25 N ATOM 275 CA SER A 23 -1.351 9.859 -33.270 1.00 21.42 C ATOM 276 C SER A 23 -2.622 10.483 -33.838 1.00 31.44 C ATOM 277 O SER A 23 -2.632 10.985 -34.961 1.00 23.10 O ATOM 278 CB SER A 23 -1.245 8.398 -33.712 1.00 64.03 C ATOM 279 OG SER A 23 -2.263 8.071 -34.642 1.00 44.54 O ATOM 0 H SER A 23 -1.519 9.068 -31.334 1.00 54.25 H new ATOM 0 HA SER A 23 -0.494 10.411 -33.654 1.00 21.42 H new ATOM 0 HB2 SER A 23 -0.268 8.221 -34.161 1.00 64.03 H new ATOM 0 HB3 SER A 23 -1.320 7.745 -32.842 1.00 64.03 H new ATOM 0 HG SER A 23 -2.172 7.133 -34.910 1.00 44.54 H new ATOM 285 N ALA A 24 -3.693 10.446 -33.052 1.00 55.31 N ATOM 286 CA ALA A 24 -4.970 11.009 -33.474 1.00 42.44 C ATOM 287 C ALA A 24 -4.875 12.522 -33.638 1.00 41.55 C ATOM 288 O ALA A 24 -5.367 13.082 -34.618 1.00 31.11 O ATOM 289 CB ALA A 24 -6.061 10.652 -32.476 1.00 4.35 C ATOM 0 H ALA A 24 -3.702 10.032 -32.120 1.00 55.31 H new ATOM 0 HA ALA A 24 -5.225 10.580 -34.443 1.00 42.44 H new ATOM 0 HB1 ALA A 24 -7.008 11.079 -32.804 1.00 4.35 H new ATOM 0 HB2 ALA A 24 -6.155 9.568 -32.412 1.00 4.35 H new ATOM 0 HB3 ALA A 24 -5.803 11.053 -31.496 1.00 4.35 H new ATOM 295 N MET A 25 -4.240 13.179 -32.673 1.00 42.02 N ATOM 296 CA MET A 25 -4.080 14.628 -32.712 1.00 15.10 C ATOM 297 C MET A 25 -2.947 15.025 -33.652 1.00 3.41 C ATOM 298 O MET A 25 -2.945 16.124 -34.208 1.00 23.32 O ATOM 299 CB MET A 25 -3.808 15.170 -31.308 1.00 12.44 C ATOM 300 CG MET A 25 -4.929 16.043 -30.765 1.00 62.51 C ATOM 301 SD MET A 25 -5.510 15.500 -29.147 1.00 31.41 S ATOM 302 CE MET A 25 -7.120 16.282 -29.085 1.00 40.34 C ATOM 0 H MET A 25 -3.828 12.731 -31.855 1.00 42.02 H new ATOM 0 HA MET A 25 -5.007 15.061 -33.087 1.00 15.10 H new ATOM 0 HB2 MET A 25 -3.649 14.332 -30.629 1.00 12.44 H new ATOM 0 HB3 MET A 25 -2.884 15.748 -31.323 1.00 12.44 H new ATOM 0 HG2 MET A 25 -4.580 17.073 -30.695 1.00 62.51 H new ATOM 0 HG3 MET A 25 -5.763 16.036 -31.467 1.00 62.51 H new ATOM 0 HE1 MET A 25 -7.606 16.039 -28.140 1.00 40.34 H new ATOM 0 HE2 MET A 25 -7.003 17.363 -29.166 1.00 40.34 H new ATOM 0 HE3 MET A 25 -7.732 15.921 -29.911 1.00 40.34 H new ATOM 312 N SER A 26 -1.984 14.125 -33.824 1.00 50.24 N ATOM 313 CA SER A 26 -0.842 14.384 -34.694 1.00 14.10 C ATOM 314 C SER A 26 -1.254 14.328 -36.162 1.00 61.00 C ATOM 315 O SER A 26 -0.701 15.040 -37.001 1.00 30.24 O ATOM 316 CB SER A 26 0.271 13.369 -34.425 1.00 54.34 C ATOM 317 OG SER A 26 1.430 13.672 -35.182 1.00 71.20 O ATOM 0 H SER A 26 -1.972 13.210 -33.373 1.00 50.24 H new ATOM 0 HA SER A 26 -0.471 15.386 -34.477 1.00 14.10 H new ATOM 0 HB2 SER A 26 0.517 13.367 -33.363 1.00 54.34 H new ATOM 0 HB3 SER A 26 -0.078 12.367 -34.674 1.00 54.34 H new ATOM 0 HG SER A 26 2.127 13.010 -34.992 1.00 71.20 H new ATOM 323 N ARG A 27 -2.228 13.476 -36.465 1.00 14.53 N ATOM 324 CA ARG A 27 -2.714 13.325 -37.831 1.00 11.50 C ATOM 325 C ARG A 27 -1.600 12.839 -38.753 1.00 72.52 C ATOM 326 O ARG A 27 -1.595 13.137 -39.948 1.00 1.35 O ATOM 327 CB ARG A 27 -3.273 14.653 -38.346 1.00 11.22 C ATOM 328 CG ARG A 27 -4.243 15.320 -37.384 1.00 21.43 C ATOM 329 CD ARG A 27 -5.530 14.521 -37.248 1.00 1.12 C ATOM 330 NE ARG A 27 -6.443 15.115 -36.275 1.00 3.50 N ATOM 331 CZ ARG A 27 -7.596 14.562 -35.916 1.00 3.44 C ATOM 332 NH1 ARG A 27 -7.975 13.408 -36.446 1.00 24.32 N ATOM 333 NH2 ARG A 27 -8.372 15.164 -35.024 1.00 12.23 N ATOM 0 H ARG A 27 -2.696 12.880 -35.783 1.00 14.53 H new ATOM 0 HA ARG A 27 -3.510 12.581 -37.827 1.00 11.50 H new ATOM 0 HB2 ARG A 27 -2.445 15.334 -38.544 1.00 11.22 H new ATOM 0 HB3 ARG A 27 -3.778 14.481 -39.296 1.00 11.22 H new ATOM 0 HG2 ARG A 27 -3.773 15.425 -36.406 1.00 21.43 H new ATOM 0 HG3 ARG A 27 -4.473 16.326 -37.736 1.00 21.43 H new ATOM 0 HD2 ARG A 27 -6.023 14.461 -38.218 1.00 1.12 H new ATOM 0 HD3 ARG A 27 -5.293 13.501 -36.947 1.00 1.12 H new ATOM 0 HE ARG A 27 -6.181 16.003 -35.848 1.00 3.50 H new ATOM 0 HH11 ARG A 27 -7.381 12.942 -37.132 1.00 24.32 H new ATOM 0 HH12 ARG A 27 -8.861 12.986 -36.168 1.00 24.32 H new ATOM 0 HH21 ARG A 27 -8.083 16.052 -34.614 1.00 12.23 H new ATOM 0 HH22 ARG A 27 -9.257 14.739 -34.749 1.00 12.23 H new