USER MOD reduce.3.24.130724 H: found=0, std=0, add=39, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 0 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.650 20.193 3.263 1.00 0.00 N ATOM 2 CA GLY A 1 -5.320 20.264 1.829 1.00 0.00 C ATOM 3 C GLY A 1 -4.472 19.082 1.251 1.00 0.00 C ATOM 4 O GLY A 1 -4.936 17.941 1.148 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.212 21.026 3.532 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.199 19.330 3.451 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.772 20.173 3.821 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.252 20.323 1.266 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.779 21.193 1.648 1.00 0.00 H new ATOM 5 N PRO A 2 -3.202 19.323 0.848 1.00 0.00 N ATOM 6 CA PRO A 2 -2.271 18.296 0.293 1.00 0.00 C ATOM 7 C PRO A 2 -1.208 17.486 1.132 1.00 0.00 C ATOM 8 O PRO A 2 -0.312 16.812 0.648 1.00 0.00 O ATOM 9 N THR A 3 -1.442 17.716 2.363 1.00 0.00 N ATOM 10 CA THR A 3 -1.691 16.845 3.540 1.00 0.00 C ATOM 11 C THR A 3 -2.562 15.560 3.427 1.00 0.00 C ATOM 12 O THR A 3 -2.280 14.751 4.255 1.00 0.00 O ATOM 0 H THR A 3 -1.478 18.690 2.665 1.00 0.00 H new ATOM 13 N ALA A 4 -3.825 15.792 2.989 1.00 0.00 N ATOM 14 CA ALA A 4 -5.192 15.130 3.162 1.00 0.00 C ATOM 15 C ALA A 4 -5.595 14.076 2.017 1.00 0.00 C ATOM 16 O ALA A 4 -6.206 13.004 1.984 1.00 0.00 O ATOM 0 H ALA A 4 -3.953 16.604 2.386 1.00 0.00 H new ATOM 17 N ARG A 5 -5.020 14.616 1.047 1.00 0.00 N ATOM 18 CA ARG A 5 -4.279 14.157 -0.075 1.00 0.00 C ATOM 19 C ARG A 5 -2.917 13.885 -0.595 1.00 0.00 C ATOM 20 O ARG A 5 -2.695 12.966 -1.384 1.00 0.00 O ATOM 0 H ARG A 5 -5.060 15.634 0.998 1.00 0.00 H new ATOM 21 N ILE A 6 -1.962 14.636 0.058 1.00 0.00 N ATOM 22 CA ILE A 6 -0.927 13.912 0.813 1.00 0.00 C ATOM 23 C ILE A 6 -1.587 12.789 1.412 1.00 0.00 C ATOM 24 O ILE A 6 -0.946 11.819 1.577 1.00 0.00 O ATOM 0 H ILE A 6 -1.902 15.654 0.069 1.00 0.00 H new ATOM 25 N PHE A 7 -2.692 13.063 2.066 1.00 0.00 N ATOM 26 CA PHE A 7 -2.976 12.354 3.212 1.00 0.00 C ATOM 27 C PHE A 7 -3.100 10.983 3.145 1.00 0.00 C ATOM 28 O PHE A 7 -2.586 10.189 3.896 1.00 0.00 O ATOM 0 H PHE A 7 -3.378 13.769 1.799 1.00 0.00 H new ATOM 29 N ALA A 8 -3.930 10.704 2.217 1.00 0.00 N ATOM 30 CA ALA A 8 -3.772 9.561 1.470 1.00 0.00 C ATOM 31 C ALA A 8 -3.264 9.590 0.104 1.00 0.00 C ATOM 32 O ALA A 8 -3.428 8.700 -0.681 1.00 0.00 O ATOM 0 H ALA A 8 -4.736 11.277 1.967 1.00 0.00 H new ATOM 33 N SER A 9 -2.282 10.332 -0.049 1.00 0.00 N ATOM 34 CA SER A 9 -0.970 9.687 0.033 1.00 0.00 C ATOM 35 C SER A 9 0.105 9.390 1.011 1.00 0.00 C ATOM 36 O SER A 9 1.150 8.850 0.649 1.00 0.00 O ATOM 0 H SER A 9 -2.296 11.337 -0.225 1.00 0.00 H new ATOM 37 N ILE A 10 -0.232 9.481 2.254 1.00 0.00 N ATOM 38 CA ILE A 10 0.526 8.735 3.333 1.00 0.00 C ATOM 39 C ILE A 10 0.462 7.210 3.573 1.00 0.00 C ATOM 40 O ILE A 10 1.198 6.422 4.169 1.00 0.00 O ATOM 0 H ILE A 10 -1.010 10.045 2.596 1.00 0.00 H new ATOM 41 N LEU A 11 -0.728 7.127 3.237 1.00 0.00 N ATOM 42 CA LEU A 11 -1.765 6.152 3.362 1.00 0.00 C ATOM 43 C LEU A 11 -2.316 5.304 2.441 1.00 0.00 C ATOM 44 O LEU A 11 -2.859 4.207 2.671 1.00 0.00 O ATOM 0 H LEU A 11 -1.118 7.929 2.743 1.00 0.00 H new ATOM 45 N ALA A 12 -2.232 5.987 1.373 1.00 0.00 N ATOM 46 CA ALA A 12 -2.343 5.241 0.192 1.00 0.00 C ATOM 47 C ALA A 12 -0.937 4.669 -0.368 1.00 0.00 C ATOM 48 O ALA A 12 -0.653 4.179 -1.445 1.00 0.00 O ATOM 0 H ALA A 12 -2.096 6.994 1.288 1.00 0.00 H new ATOM 49 N PRO A 13 0.157 5.173 0.096 1.00 0.00 N ATOM 50 CA PRO A 13 1.265 4.349 0.648 1.00 0.00 C ATOM 51 C PRO A 13 1.249 3.355 1.768 1.00 0.00 C ATOM 52 O PRO A 13 1.950 2.351 1.804 1.00 0.00 O ATOM 53 CB PRO A 13 2.068 5.547 1.057 1.00 0.00 C ATOM 54 CG PRO A 13 1.957 6.349 -0.217 1.00 0.00 C ATOM 55 CD PRO A 13 0.429 6.508 -0.186 1.00 0.00 C ATOM 0 HA PRO A 13 1.512 3.576 -0.080 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.645 6.064 1.918 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.099 5.297 1.309 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.491 7.298 -0.178 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.318 5.816 -1.096 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.079 7.195 0.584 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.008 6.847 -1.132 1.00 0.00 H new ATOM 56 N GLY A 14 0.252 3.713 2.480 1.00 0.00 N ATOM 57 CA GLY A 14 -0.407 2.803 3.495 1.00 0.00 C ATOM 58 C GLY A 14 -1.365 1.669 3.046 1.00 0.00 C ATOM 59 O GLY A 14 -2.018 0.927 3.778 1.00 0.00 O ATOM 0 H GLY A 14 -0.175 4.637 2.419 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.392 2.337 4.072 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.965 3.440 4.181 1.00 0.00 H new ATOM 60 N VAL A 15 -1.386 1.698 1.748 1.00 0.00 N ATOM 61 CA VAL A 15 -2.224 1.032 0.803 1.00 0.00 C ATOM 62 C VAL A 15 -1.473 -0.057 0.116 1.00 0.00 C ATOM 63 O VAL A 15 -1.437 -1.230 0.349 1.00 0.00 O ATOM 0 H VAL A 15 -0.709 2.281 1.257 1.00 0.00 H new ATOM 64 N ALA A 16 -0.743 0.480 -0.750 1.00 0.00 N ATOM 65 CA ALA A 16 0.563 -0.015 -1.085 1.00 0.00 C ATOM 66 C ALA A 16 1.430 -0.770 -0.045 1.00 0.00 C ATOM 67 O ALA A 16 2.170 -1.709 -0.333 1.00 0.00 O ATOM 0 H ALA A 16 -1.019 1.306 -1.281 1.00 0.00 H new ATOM 68 N ALA A 17 1.044 -0.415 1.182 1.00 0.00 N ATOM 69 CA ALA A 17 1.052 -1.289 2.359 1.00 0.00 C ATOM 70 C ALA A 17 0.142 -2.443 2.862 1.00 0.00 C ATOM 71 O ALA A 17 0.626 -3.551 3.123 1.00 0.00 O ATOM 0 H ALA A 17 0.705 0.524 1.392 1.00 0.00 H new ATOM 72 N ALA A 18 -1.157 -2.257 2.826 1.00 0.00 N ATOM 73 CA ALA A 18 -2.116 -3.380 2.591 1.00 0.00 C ATOM 74 C ALA A 18 -1.636 -4.461 1.554 1.00 0.00 C ATOM 75 O ALA A 18 -1.425 -5.634 1.876 1.00 0.00 O ATOM 0 H ALA A 18 -1.602 -1.348 2.953 1.00 0.00 H new ATOM 76 N GLN A 19 -1.330 -3.992 0.335 1.00 0.00 N ATOM 77 CA GLN A 19 -1.507 -4.768 -0.897 1.00 0.00 C ATOM 78 C GLN A 19 -0.327 -5.734 -1.047 1.00 0.00 C ATOM 79 O GLN A 19 -0.512 -6.944 -0.955 1.00 0.00 O ATOM 0 H GLN A 19 -0.951 -3.058 0.178 1.00 0.00 H new ATOM 80 N ALA A 20 0.870 -5.143 -1.193 1.00 0.00 N ATOM 81 CA ALA A 20 2.154 -5.804 -1.189 1.00 0.00 C ATOM 82 C ALA A 20 2.424 -6.851 -0.043 1.00 0.00 C ATOM 83 O ALA A 20 2.993 -7.928 -0.262 1.00 0.00 O ATOM 0 H ALA A 20 0.956 -4.135 -1.323 1.00 0.00 H new ATOM 84 N LEU A 21 2.060 -6.536 1.210 1.00 0.00 N ATOM 85 CA LEU A 21 2.322 -7.440 2.370 1.00 0.00 C ATOM 86 C LEU A 21 1.220 -8.416 2.827 1.00 0.00 C ATOM 87 O LEU A 21 1.493 -9.320 3.632 1.00 0.00 O ATOM 0 H LEU A 21 1.585 -5.668 1.458 1.00 0.00 H new ATOM 88 N ARG A 22 0.038 -8.325 2.232 1.00 0.00 N ATOM 89 CA ARG A 22 -0.885 -9.567 2.366 1.00 0.00 C ATOM 90 C ARG A 22 -0.890 -10.789 1.514 1.00 0.00 C ATOM 91 O ARG A 22 -1.318 -11.911 1.758 1.00 0.00 O ATOM 0 H ARG A 22 -0.322 -7.532 1.702 1.00 0.00 H new ATOM 92 N GLU A 23 -0.548 -10.309 0.447 1.00 0.00 N ATOM 93 CA GLU A 23 -0.079 -10.949 -0.681 1.00 0.00 C ATOM 94 C GLU A 23 0.843 -12.082 -0.669 1.00 0.00 C ATOM 95 O GLU A 23 0.421 -13.179 -0.399 1.00 0.00 O ATOM 0 H GLU A 23 -0.590 -9.300 0.302 1.00 0.00 H new ATOM 96 N ILE A 24 1.834 -11.573 -0.098 1.00 0.00 N ATOM 97 CA ILE A 24 2.634 -12.220 0.920 1.00 0.00 C ATOM 98 C ILE A 24 2.244 -13.221 1.974 1.00 0.00 C ATOM 99 O ILE A 24 2.953 -14.218 2.194 1.00 0.00 O ATOM 0 H ILE A 24 2.161 -10.632 -0.317 1.00 0.00 H new ATOM 100 N GLU A 25 1.141 -13.008 2.577 1.00 0.00 N ATOM 101 CA GLU A 25 0.482 -14.075 3.387 1.00 0.00 C ATOM 102 C GLU A 25 -0.600 -15.000 2.780 1.00 0.00 C ATOM 103 O GLU A 25 -1.272 -15.816 3.417 1.00 0.00 O ATOM 0 H GLU A 25 0.638 -12.121 2.554 1.00 0.00 H new ATOM 104 N ARG A 26 -0.791 -14.672 1.550 1.00 0.00 N ATOM 105 CA ARG A 26 -1.680 -15.439 0.597 1.00 0.00 C ATOM 106 C ARG A 26 -0.946 -16.648 -0.170 1.00 0.00 C ATOM 107 O ARG A 26 -1.543 -17.631 -0.606 1.00 0.00 O ATOM 0 H ARG A 26 -0.350 -13.858 1.122 1.00 0.00 H new ATOM 108 N LEU A 27 0.385 -16.489 -0.273 1.00 0.00 N ATOM 109 CA LEU A 27 1.456 -17.319 -0.929 1.00 0.00 C ATOM 110 C LEU A 27 2.156 -18.231 0.097 1.00 0.00 C ATOM 111 O LEU A 27 2.093 -19.461 0.050 1.00 0.00 O ATOM 0 H LEU A 27 0.810 -15.667 0.156 1.00 0.00 H new ATOM 112 N ALA A 28 2.703 -17.525 1.112 1.00 0.00 N ATOM 113 CA ALA A 28 2.595 -18.057 2.504 1.00 0.00 C ATOM 114 C ALA A 28 1.160 -18.051 3.137 1.00 0.00 C ATOM 115 O ALA A 28 0.959 -18.130 4.348 1.00 0.00 O ATOM 0 H ALA A 28 3.197 -16.638 1.015 1.00 0.00 H new HETATM 116 N NH2 A 29 0.138 -17.937 2.314 1.00 0.00 N TER 117 NH2 A 29