USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 98 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 -31.738 20.824 2.252 1.00 0.00 N ATOM 2 CA GLY A 1 -32.161 19.942 3.377 1.00 0.00 C ATOM 3 C GLY A 1 -32.266 18.501 2.881 1.00 0.00 C ATOM 4 O GLY A 1 -33.340 17.937 2.801 1.00 0.00 O ATOM 0 H1 GLY A 1 -31.666 21.805 2.588 1.00 0.00 H new ATOM 0 H2 GLY A 1 -30.812 20.512 1.895 1.00 0.00 H new ATOM 0 H3 GLY A 1 -32.440 20.771 1.486 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -31.442 20.006 4.194 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -33.122 20.273 3.772 1.00 0.00 H new ATOM 7 N VAL A 2 -31.160 17.899 2.545 1.00 0.00 N ATOM 8 CA VAL A 2 -31.186 16.495 2.050 1.00 0.00 C ATOM 9 C VAL A 2 -30.374 15.607 3.002 1.00 0.00 C ATOM 10 O VAL A 2 -29.319 15.987 3.468 1.00 0.00 O ATOM 0 H VAL A 2 -30.233 18.322 2.592 1.00 0.00 H new ATOM 13 N ILE A 3 -30.857 14.432 3.296 1.00 0.00 N ATOM 14 CA ILE A 3 -30.130 13.507 4.215 1.00 0.00 C ATOM 15 C ILE A 3 -29.646 12.260 3.462 1.00 0.00 C ATOM 16 O ILE A 3 -29.490 11.207 4.046 1.00 0.00 O ATOM 0 H ILE A 3 -31.738 14.067 2.934 1.00 0.00 H new ATOM 19 N ASP A 4 -29.379 12.356 2.184 1.00 0.00 N ATOM 20 CA ASP A 4 -28.880 11.148 1.458 1.00 0.00 C ATOM 21 C ASP A 4 -28.297 11.519 0.087 1.00 0.00 C ATOM 22 O ASP A 4 -27.232 11.069 -0.280 1.00 0.00 O ATOM 0 H ASP A 4 -29.482 13.200 1.621 1.00 0.00 H new ATOM 25 N THR A 5 -28.978 12.352 -0.658 1.00 0.00 N ATOM 26 CA THR A 5 -28.385 12.727 -1.982 1.00 0.00 C ATOM 27 C THR A 5 -27.035 13.390 -1.687 1.00 0.00 C ATOM 28 O THR A 5 -26.026 13.085 -2.282 1.00 0.00 O ATOM 0 H THR A 5 -29.877 12.773 -0.425 1.00 0.00 H new ATOM 31 N SER A 6 -27.041 14.297 -0.746 1.00 0.00 N ATOM 32 CA SER A 6 -25.828 15.046 -0.305 1.00 0.00 C ATOM 33 C SER A 6 -24.761 14.135 0.299 1.00 0.00 C ATOM 34 O SER A 6 -23.591 14.466 0.308 1.00 0.00 O ATOM 0 H SER A 6 -27.886 14.561 -0.239 1.00 0.00 H new ATOM 37 N ALA A 7 -25.146 13.015 0.837 1.00 0.00 N ATOM 38 CA ALA A 7 -24.114 12.144 1.467 1.00 0.00 C ATOM 39 C ALA A 7 -23.054 11.796 0.418 1.00 0.00 C ATOM 40 O ALA A 7 -21.873 11.763 0.708 1.00 0.00 O ATOM 0 H ALA A 7 -26.105 12.669 0.870 1.00 0.00 H new ATOM 43 N VAL A 8 -23.460 11.484 -0.781 1.00 0.00 N ATOM 44 CA VAL A 8 -22.452 11.082 -1.807 1.00 0.00 C ATOM 45 C VAL A 8 -21.420 12.195 -2.026 1.00 0.00 C ATOM 46 O VAL A 8 -20.247 11.916 -2.175 1.00 0.00 O ATOM 0 H VAL A 8 -24.431 11.489 -1.094 1.00 0.00 H new ATOM 49 N GLU A 9 -21.794 13.451 -1.964 1.00 0.00 N ATOM 50 CA GLU A 9 -20.770 14.531 -2.073 1.00 0.00 C ATOM 51 C GLU A 9 -19.844 14.496 -0.845 1.00 0.00 C ATOM 52 O GLU A 9 -18.676 14.813 -0.910 1.00 0.00 O ATOM 0 H GLU A 9 -22.755 13.770 -1.844 1.00 0.00 H new ATOM 55 N SER A 10 -20.411 14.156 0.287 1.00 0.00 N ATOM 56 CA SER A 10 -19.588 14.155 1.532 1.00 0.00 C ATOM 57 C SER A 10 -18.390 13.228 1.326 1.00 0.00 C ATOM 58 O SER A 10 -17.278 13.560 1.662 1.00 0.00 O ATOM 0 H SER A 10 -21.388 13.885 0.401 1.00 0.00 H new ATOM 61 N ALA A 11 -18.614 12.057 0.808 1.00 0.00 N ATOM 62 CA ALA A 11 -17.452 11.137 0.635 1.00 0.00 C ATOM 63 C ALA A 11 -16.443 11.792 -0.321 1.00 0.00 C ATOM 64 O ALA A 11 -15.261 11.828 -0.066 1.00 0.00 O ATOM 0 H ALA A 11 -19.520 11.701 0.504 1.00 0.00 H new ATOM 67 N ILE A 12 -16.924 12.320 -1.409 1.00 0.00 N ATOM 68 CA ILE A 12 -15.977 12.991 -2.359 1.00 0.00 C ATOM 69 C ILE A 12 -15.269 14.138 -1.609 1.00 0.00 C ATOM 70 O ILE A 12 -14.065 14.286 -1.634 1.00 0.00 O ATOM 0 H ILE A 12 -17.906 12.321 -1.684 1.00 0.00 H new ATOM 73 N THR A 13 -16.057 14.934 -0.944 1.00 0.00 N ATOM 74 CA THR A 13 -15.488 16.084 -0.169 1.00 0.00 C ATOM 75 C THR A 13 -14.496 15.534 0.869 1.00 0.00 C ATOM 76 O THR A 13 -13.427 16.065 1.099 1.00 0.00 O ATOM 0 H THR A 13 -17.072 14.843 -0.900 1.00 0.00 H new ATOM 79 N ASP A 14 -14.892 14.463 1.485 1.00 0.00 N ATOM 80 CA ASP A 14 -14.074 13.783 2.536 1.00 0.00 C ATOM 81 C ASP A 14 -13.511 12.470 1.986 1.00 0.00 C ATOM 82 O ASP A 14 -13.589 11.444 2.633 1.00 0.00 O ATOM 0 H ASP A 14 -15.786 14.008 1.299 1.00 0.00 H new ATOM 85 N GLY A 15 -12.951 12.480 0.803 1.00 0.00 N ATOM 86 CA GLY A 15 -12.409 11.197 0.272 1.00 0.00 C ATOM 87 C GLY A 15 -11.350 10.688 1.251 1.00 0.00 C ATOM 88 O GLY A 15 -11.500 9.618 1.795 1.00 0.00 O ATOM 0 H GLY A 15 -12.848 13.295 0.199 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -13.208 10.464 0.160 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -11.973 11.347 -0.716 1.00 0.00 H new ATOM 92 N GLN A 16 -10.320 11.498 1.489 1.00 0.00 N ATOM 93 CA GLN A 16 -9.198 11.171 2.460 1.00 0.00 C ATOM 94 C GLN A 16 -7.884 11.904 2.113 1.00 0.00 C ATOM 95 O GLN A 16 -6.981 11.329 1.547 1.00 0.00 O ATOM 0 H GLN A 16 -10.210 12.403 1.032 1.00 0.00 H new ATOM 98 N GLY A 17 -7.724 13.156 2.480 1.00 0.00 N ATOM 99 CA GLY A 17 -6.425 13.839 2.181 1.00 0.00 C ATOM 100 C GLY A 17 -5.605 13.896 3.474 1.00 0.00 C ATOM 101 O GLY A 17 -5.957 14.599 4.399 1.00 0.00 O ATOM 0 H GLY A 17 -8.421 13.723 2.963 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.880 13.297 1.409 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.603 14.844 1.799 1.00 0.00 H new ATOM 105 N ASP A 18 -4.493 13.204 3.530 1.00 0.00 N ATOM 106 CA ASP A 18 -3.628 13.255 4.752 1.00 0.00 C ATOM 107 C ASP A 18 -2.376 12.399 4.533 1.00 0.00 C ATOM 108 O ASP A 18 -2.385 11.236 4.880 1.00 0.00 O ATOM 0 H ASP A 18 -4.146 12.605 2.781 1.00 0.00 H new ATOM 111 N MET A 19 -1.313 12.901 3.940 1.00 0.00 N ATOM 112 CA MET A 19 -0.097 12.042 3.697 1.00 0.00 C ATOM 113 C MET A 19 -0.409 10.788 2.842 1.00 0.00 C ATOM 114 O MET A 19 0.485 10.042 2.494 1.00 0.00 O ATOM 0 H MET A 19 -1.232 13.864 3.614 1.00 0.00 H new ATOM 117 N LYS A 20 -1.642 10.576 2.451 1.00 0.00 N ATOM 118 CA LYS A 20 -1.979 9.424 1.575 1.00 0.00 C ATOM 119 C LYS A 20 -1.294 9.528 0.210 1.00 0.00 C ATOM 120 O LYS A 20 -0.948 8.536 -0.399 1.00 0.00 O ATOM 0 H LYS A 20 -2.435 11.163 2.708 1.00 0.00 H new ATOM 123 N ALA A 21 -1.130 10.727 -0.295 1.00 0.00 N ATOM 124 CA ALA A 21 -0.505 10.834 -1.645 1.00 0.00 C ATOM 125 C ALA A 21 0.982 10.462 -1.624 1.00 0.00 C ATOM 126 O ALA A 21 1.387 9.510 -2.260 1.00 0.00 O ATOM 0 H ALA A 21 -1.392 11.606 0.152 1.00 0.00 H new ATOM 129 N ILE A 22 1.803 11.158 -0.875 1.00 0.00 N ATOM 130 CA ILE A 22 3.248 10.789 -0.792 1.00 0.00 C ATOM 131 C ILE A 22 3.458 9.484 -0.021 1.00 0.00 C ATOM 132 O ILE A 22 4.339 8.698 -0.313 1.00 0.00 O ATOM 0 H ILE A 22 1.532 11.968 -0.317 1.00 0.00 H new ATOM 135 N GLY A 23 2.650 9.275 0.985 1.00 0.00 N ATOM 136 CA GLY A 23 2.765 8.058 1.836 1.00 0.00 C ATOM 137 C GLY A 23 2.560 6.780 1.034 1.00 0.00 C ATOM 138 O GLY A 23 3.178 5.767 1.299 1.00 0.00 O ATOM 0 H GLY A 23 1.900 9.911 1.256 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.748 8.037 2.307 1.00 0.00 H new ATOM 0 HA3 GLY A 23 2.028 8.105 2.638 1.00 0.00 H new ATOM 142 N GLY A 24 1.687 6.803 0.070 1.00 0.00 N ATOM 143 CA GLY A 24 1.415 5.592 -0.744 1.00 0.00 C ATOM 144 C GLY A 24 2.648 5.087 -1.490 1.00 0.00 C ATOM 145 O GLY A 24 2.838 3.898 -1.635 1.00 0.00 O ATOM 0 H GLY A 24 1.142 7.624 -0.192 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.040 4.801 -0.095 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.627 5.814 -1.464 1.00 0.00 H new ATOM 149 N TYR A 25 3.523 5.956 -1.922 1.00 0.00 N ATOM 150 CA TYR A 25 4.763 5.486 -2.597 1.00 0.00 C ATOM 151 C TYR A 25 5.727 4.814 -1.616 1.00 0.00 C ATOM 152 O TYR A 25 6.432 3.883 -1.947 1.00 0.00 O ATOM 0 H TYR A 25 3.431 6.968 -1.836 1.00 0.00 H new ATOM 155 N ILE A 26 5.776 5.322 -0.410 1.00 0.00 N ATOM 156 CA ILE A 26 6.713 4.771 0.612 1.00 0.00 C ATOM 157 C ILE A 26 6.400 3.323 0.985 1.00 0.00 C ATOM 158 O ILE A 26 7.288 2.500 1.088 1.00 0.00 O ATOM 0 H ILE A 26 5.202 6.101 -0.089 1.00 0.00 H new ATOM 161 N VAL A 27 5.150 2.987 1.159 1.00 0.00 N ATOM 162 CA VAL A 27 4.798 1.580 1.485 1.00 0.00 C ATOM 163 C VAL A 27 5.081 0.664 0.296 1.00 0.00 C ATOM 164 O VAL A 27 5.515 -0.462 0.440 1.00 0.00 O ATOM 0 H VAL A 27 4.359 3.628 1.089 1.00 0.00 H new ATOM 167 N GLY A 28 4.789 1.148 -0.882 1.00 0.00 N ATOM 168 CA GLY A 28 4.983 0.328 -2.107 1.00 0.00 C ATOM 169 C GLY A 28 6.433 -0.131 -2.246 1.00 0.00 C ATOM 170 O GLY A 28 6.692 -1.250 -2.643 1.00 0.00 O ATOM 0 H GLY A 28 4.421 2.085 -1.046 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.326 -0.541 -2.073 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.698 0.909 -2.984 1.00 0.00 H new ATOM 174 N ALA A 29 7.390 0.701 -1.928 1.00 0.00 N ATOM 175 CA ALA A 29 8.814 0.285 -2.049 1.00 0.00 C ATOM 176 C ALA A 29 9.164 -0.833 -1.069 1.00 0.00 C ATOM 177 O ALA A 29 9.977 -1.684 -1.355 1.00 0.00 O ATOM 0 H ALA A 29 7.244 1.652 -1.589 1.00 0.00 H new ATOM 180 N LEU A 30 8.568 -0.839 0.090 1.00 0.00 N ATOM 181 CA LEU A 30 8.889 -1.907 1.080 1.00 0.00 C ATOM 182 C LEU A 30 8.508 -3.294 0.556 1.00 0.00 C ATOM 183 O LEU A 30 9.185 -4.268 0.819 1.00 0.00 O ATOM 0 H LEU A 30 7.876 -0.155 0.395 1.00 0.00 H new ATOM 186 N VAL A 31 7.425 -3.403 -0.169 1.00 0.00 N ATOM 187 CA VAL A 31 6.980 -4.723 -0.704 1.00 0.00 C ATOM 188 C VAL A 31 7.949 -5.321 -1.728 1.00 0.00 C ATOM 189 O VAL A 31 8.149 -6.519 -1.771 1.00 0.00 O ATOM 0 H VAL A 31 6.821 -2.619 -0.417 1.00 0.00 H new ATOM 192 N ILE A 32 8.553 -4.510 -2.554 1.00 0.00 N ATOM 193 CA ILE A 32 9.492 -5.103 -3.547 1.00 0.00 C ATOM 194 C ILE A 32 10.726 -5.659 -2.822 1.00 0.00 C ATOM 195 O ILE A 32 11.261 -6.685 -3.194 1.00 0.00 O ATOM 0 H ILE A 32 8.443 -3.496 -2.586 1.00 0.00 H new ATOM 198 N LEU A 33 11.193 -4.993 -1.797 1.00 0.00 N ATOM 199 CA LEU A 33 12.393 -5.493 -1.069 1.00 0.00 C ATOM 200 C LEU A 33 12.150 -6.869 -0.448 1.00 0.00 C ATOM 201 O LEU A 33 13.043 -7.691 -0.399 1.00 0.00 O ATOM 0 H LEU A 33 10.795 -4.127 -1.435 1.00 0.00 H new ATOM 204 N ALA A 34 10.963 -7.148 0.026 1.00 0.00 N ATOM 205 CA ALA A 34 10.717 -8.487 0.631 1.00 0.00 C ATOM 206 C ALA A 34 10.906 -9.574 -0.424 1.00 0.00 C ATOM 207 O ALA A 34 11.356 -10.667 -0.137 1.00 0.00 O ATOM 0 H ALA A 34 10.164 -6.514 0.020 1.00 0.00 H new ATOM 210 N VAL A 35 10.549 -9.284 -1.643 1.00 0.00 N ATOM 211 CA VAL A 35 10.681 -10.288 -2.733 1.00 0.00 C ATOM 212 C VAL A 35 12.137 -10.731 -2.900 1.00 0.00 C ATOM 213 O VAL A 35 12.405 -11.884 -3.171 1.00 0.00 O ATOM 0 H VAL A 35 10.167 -8.384 -1.933 1.00 0.00 H new ATOM 216 N ALA A 36 13.087 -9.844 -2.746 1.00 0.00 N ATOM 217 CA ALA A 36 14.509 -10.260 -2.907 1.00 0.00 C ATOM 218 C ALA A 36 14.865 -11.343 -1.883 1.00 0.00 C ATOM 219 O ALA A 36 15.689 -12.198 -2.140 1.00 0.00 O ATOM 0 H ALA A 36 12.940 -8.861 -2.518 1.00 0.00 H new ATOM 222 N GLY A 37 14.305 -11.280 -0.703 1.00 0.00 N ATOM 223 CA GLY A 37 14.662 -12.255 0.364 1.00 0.00 C ATOM 224 C GLY A 37 14.543 -13.695 -0.139 1.00 0.00 C ATOM 225 O GLY A 37 15.260 -14.565 0.312 1.00 0.00 O ATOM 0 H GLY A 37 13.608 -10.586 -0.433 1.00 0.00 H new ATOM 0 HA2 GLY A 37 15.681 -12.069 0.704 1.00 0.00 H new ATOM 0 HA3 GLY A 37 14.008 -12.112 1.224 1.00 0.00 H new ATOM 229 N LEU A 38 13.654 -13.974 -1.043 1.00 0.00 N ATOM 230 CA LEU A 38 13.507 -15.373 -1.540 1.00 0.00 C ATOM 231 C LEU A 38 14.862 -15.904 -2.039 1.00 0.00 C ATOM 232 O LEU A 38 15.146 -17.075 -1.930 1.00 0.00 O ATOM 0 H LEU A 38 13.019 -13.295 -1.463 1.00 0.00 H new ATOM 235 N ILE A 39 15.676 -15.072 -2.623 1.00 0.00 N ATOM 236 CA ILE A 39 16.982 -15.591 -3.153 1.00 0.00 C ATOM 237 C ILE A 39 17.734 -16.326 -2.021 1.00 0.00 C ATOM 238 O ILE A 39 18.285 -17.386 -2.234 1.00 0.00 O ATOM 0 H ILE A 39 15.507 -14.075 -2.758 1.00 0.00 H new ATOM 241 N TYR A 40 17.755 -15.794 -0.826 1.00 0.00 N ATOM 242 CA TYR A 40 18.462 -16.492 0.303 1.00 0.00 C ATOM 243 C TYR A 40 17.838 -17.876 0.544 1.00 0.00 C ATOM 244 O TYR A 40 18.510 -18.812 0.929 1.00 0.00 O ATOM 0 H TYR A 40 17.315 -14.908 -0.578 1.00 0.00 H new ATOM 247 N SER A 41 16.563 -18.007 0.299 1.00 0.00 N ATOM 248 CA SER A 41 15.819 -19.297 0.469 1.00 0.00 C ATOM 249 C SER A 41 16.447 -20.436 -0.347 1.00 0.00 C ATOM 250 O SER A 41 16.278 -21.592 -0.024 1.00 0.00 O ATOM 0 H SER A 41 15.977 -17.238 -0.027 1.00 0.00 H new ATOM 253 N MET A 42 17.206 -20.139 -1.366 1.00 0.00 N ATOM 254 CA MET A 42 17.870 -21.237 -2.128 1.00 0.00 C ATOM 255 C MET A 42 18.734 -22.052 -1.149 1.00 0.00 C ATOM 256 O MET A 42 18.860 -23.255 -1.251 1.00 0.00 O ATOM 0 H MET A 42 17.395 -19.195 -1.702 1.00 0.00 H new ATOM 259 N LEU A 43 19.307 -21.375 -0.186 1.00 0.00 N ATOM 260 CA LEU A 43 20.155 -22.035 0.859 1.00 0.00 C ATOM 261 C LEU A 43 19.340 -23.073 1.641 1.00 0.00 C ATOM 262 O LEU A 43 19.840 -24.113 2.021 1.00 0.00 O ATOM 0 H LEU A 43 19.221 -20.365 -0.076 1.00 0.00 H new ATOM 265 N ARG A 44 18.069 -22.833 1.807 1.00 0.00 N ATOM 266 CA ARG A 44 17.126 -23.791 2.461 1.00 0.00 C ATOM 267 C ARG A 44 17.077 -25.136 1.724 1.00 0.00 C ATOM 268 O ARG A 44 16.812 -26.166 2.308 1.00 0.00 O ATOM 0 H ARG A 44 17.623 -21.968 1.501 1.00 0.00 H new ATOM 271 N LYS A 45 17.323 -25.108 0.434 1.00 0.00 N ATOM 272 CA LYS A 45 17.301 -26.351 -0.399 1.00 0.00 C ATOM 273 C LYS A 45 15.881 -26.930 -0.425 1.00 0.00 C ATOM 274 O LYS A 45 15.670 -28.109 -0.232 1.00 0.00 O ATOM 0 H LYS A 45 17.542 -24.258 -0.085 1.00 0.00 H new ATOM 277 N ALA A 46 14.901 -26.098 -0.657 1.00 0.00 N ATOM 278 CA ALA A 46 13.493 -26.591 -0.697 1.00 0.00 C ATOM 279 C ALA A 46 12.894 -26.361 -2.088 1.00 0.00 C ATOM 0 H ALA A 46 15.014 -25.098 -0.821 1.00 0.00 H new TER 282 ALA A 46