USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 95 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 ASP N :NH3+ 136:sc=0.000739 (180deg=-0.555) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -11.2! C(o=-11!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 7 N ASP A 1 25.282 61.950 60.932 1.00 0.00 N ATOM 8 CA ASP A 1 24.556 62.829 59.973 1.00 0.00 C ATOM 9 C ASP A 1 23.776 61.965 58.980 1.00 0.00 C ATOM 10 O ASP A 1 24.301 61.022 58.421 1.00 0.00 O ATOM 11 CB ASP A 1 25.561 63.698 59.215 1.00 0.00 C ATOM 12 CG ASP A 1 24.807 64.686 58.326 1.00 0.00 C ATOM 13 OD1 ASP A 1 23.658 64.963 58.628 1.00 0.00 O ATOM 14 OD2 ASP A 1 25.388 65.147 57.358 1.00 0.00 O ATOM 0 H1 ASP A 1 26.250 62.306 61.065 1.00 0.00 H new ATOM 0 H2 ASP A 1 24.786 61.949 61.846 1.00 0.00 H new ATOM 0 H3 ASP A 1 25.318 60.981 60.556 1.00 0.00 H new ATOM 0 HA ASP A 1 23.864 63.469 60.520 1.00 0.00 H new ATOM 0 HB2 ASP A 1 26.197 64.236 59.918 1.00 0.00 H new ATOM 0 HB3 ASP A 1 26.215 63.072 58.608 1.00 0.00 H new ATOM 19 N LYS A 2 22.526 62.271 58.758 1.00 0.00 N ATOM 20 CA LYS A 2 21.724 61.451 57.802 1.00 0.00 C ATOM 21 C LYS A 2 21.667 62.140 56.437 1.00 0.00 C ATOM 22 O LYS A 2 21.476 61.504 55.420 1.00 0.00 O ATOM 23 CB LYS A 2 20.303 61.272 58.337 1.00 0.00 C ATOM 24 CG LYS A 2 19.509 60.382 57.379 1.00 0.00 C ATOM 25 CD LYS A 2 18.018 60.469 57.710 1.00 0.00 C ATOM 26 CE LYS A 2 17.408 59.066 57.688 1.00 0.00 C ATOM 27 NZ LYS A 2 16.064 59.117 57.044 1.00 0.00 N ATOM 0 H LYS A 2 22.028 63.047 59.193 1.00 0.00 H new ATOM 0 HA LYS A 2 22.199 60.476 57.694 1.00 0.00 H new ATOM 0 HB2 LYS A 2 20.330 60.823 59.330 1.00 0.00 H new ATOM 0 HB3 LYS A 2 19.816 62.242 58.439 1.00 0.00 H new ATOM 0 HG2 LYS A 2 19.682 60.695 56.349 1.00 0.00 H new ATOM 0 HG3 LYS A 2 19.850 59.350 57.460 1.00 0.00 H new ATOM 0 HD2 LYS A 2 17.878 60.923 58.691 1.00 0.00 H new ATOM 0 HD3 LYS A 2 17.511 61.109 56.988 1.00 0.00 H new ATOM 0 HE2 LYS A 2 18.059 58.384 57.142 1.00 0.00 H new ATOM 0 HE3 LYS A 2 17.322 58.680 58.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 15.650 58.163 57.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 15.445 59.755 57.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 16.159 59.468 56.070 1.00 0.00 H new ATOM 41 N ASP A 3 21.827 63.434 56.401 1.00 0.00 N ATOM 42 CA ASP A 3 21.777 64.147 55.094 1.00 0.00 C ATOM 43 C ASP A 3 23.195 64.322 54.549 1.00 0.00 C ATOM 44 O ASP A 3 23.390 64.713 53.415 1.00 0.00 O ATOM 45 CB ASP A 3 21.130 65.520 55.285 1.00 0.00 C ATOM 46 CG ASP A 3 19.618 65.355 55.454 1.00 0.00 C ATOM 47 OD1 ASP A 3 19.174 64.223 55.560 1.00 0.00 O ATOM 48 OD2 ASP A 3 18.930 66.362 55.472 1.00 0.00 O ATOM 0 H ASP A 3 21.989 64.026 57.216 1.00 0.00 H new ATOM 0 HA ASP A 3 21.188 63.563 54.387 1.00 0.00 H new ATOM 0 HB2 ASP A 3 21.552 66.014 56.160 1.00 0.00 H new ATOM 0 HB3 ASP A 3 21.343 66.156 54.426 1.00 0.00 H new ATOM 53 N GLY A 4 24.188 64.037 55.346 1.00 0.00 N ATOM 54 CA GLY A 4 25.592 64.190 54.868 1.00 0.00 C ATOM 55 C GLY A 4 25.835 65.645 54.467 1.00 0.00 C ATOM 56 O GLY A 4 26.511 65.929 53.498 1.00 0.00 O ATOM 0 H GLY A 4 24.089 63.705 56.306 1.00 0.00 H new ATOM 0 HA2 GLY A 4 26.289 63.896 55.653 1.00 0.00 H new ATOM 0 HA3 GLY A 4 25.772 63.532 54.018 1.00 0.00 H new ATOM 60 N ASP A 5 25.286 66.569 55.206 1.00 0.00 N ATOM 61 CA ASP A 5 25.481 68.007 54.870 1.00 0.00 C ATOM 62 C ASP A 5 26.607 68.583 55.731 1.00 0.00 C ATOM 63 O ASP A 5 27.511 69.228 55.237 1.00 0.00 O ATOM 64 CB ASP A 5 24.186 68.775 55.143 1.00 0.00 C ATOM 65 CG ASP A 5 23.704 68.475 56.564 1.00 0.00 C ATOM 66 OD1 ASP A 5 24.223 67.545 57.160 1.00 0.00 O ATOM 67 OD2 ASP A 5 22.825 69.179 57.032 1.00 0.00 O ATOM 0 H ASP A 5 24.710 66.390 56.029 1.00 0.00 H new ATOM 0 HA ASP A 5 25.744 68.102 53.816 1.00 0.00 H new ATOM 0 HB2 ASP A 5 24.353 69.845 55.023 1.00 0.00 H new ATOM 0 HB3 ASP A 5 23.422 68.489 54.420 1.00 0.00 H new ATOM 72 N GLY A 6 26.561 68.354 57.016 1.00 0.00 N ATOM 73 CA GLY A 6 27.630 68.889 57.905 1.00 0.00 C ATOM 74 C GLY A 6 27.149 68.879 59.358 1.00 0.00 C ATOM 75 O GLY A 6 27.939 68.857 60.280 1.00 0.00 O ATOM 0 H GLY A 6 25.830 67.820 57.487 1.00 0.00 H new ATOM 0 HA2 GLY A 6 28.533 68.286 57.807 1.00 0.00 H new ATOM 0 HA3 GLY A 6 27.891 69.904 57.606 1.00 0.00 H new ATOM 79 N TYR A 7 25.861 68.900 59.574 1.00 0.00 N ATOM 80 CA TYR A 7 25.343 68.896 60.972 1.00 0.00 C ATOM 81 C TYR A 7 24.092 68.019 61.063 1.00 0.00 C ATOM 82 O TYR A 7 23.546 67.593 60.066 1.00 0.00 O ATOM 83 CB TYR A 7 24.991 70.327 61.386 1.00 0.00 C ATOM 84 CG TYR A 7 24.332 71.039 60.228 1.00 0.00 C ATOM 85 CD1 TYR A 7 22.946 70.949 60.048 1.00 0.00 C ATOM 86 CD2 TYR A 7 25.107 71.789 59.335 1.00 0.00 C ATOM 87 CE1 TYR A 7 22.336 71.610 58.974 1.00 0.00 C ATOM 88 CE2 TYR A 7 24.497 72.450 58.262 1.00 0.00 C ATOM 89 CZ TYR A 7 23.112 72.361 58.082 1.00 0.00 C ATOM 90 OH TYR A 7 22.511 73.013 57.024 1.00 0.00 O ATOM 0 H TYR A 7 25.148 68.920 58.845 1.00 0.00 H new ATOM 0 HA TYR A 7 26.109 68.497 61.637 1.00 0.00 H new ATOM 0 HB2 TYR A 7 24.322 70.314 62.247 1.00 0.00 H new ATOM 0 HB3 TYR A 7 25.891 70.861 61.690 1.00 0.00 H new ATOM 0 HD1 TYR A 7 22.348 70.371 60.737 1.00 0.00 H new ATOM 0 HD2 TYR A 7 26.176 71.858 59.474 1.00 0.00 H new ATOM 0 HE1 TYR A 7 21.267 71.541 58.834 1.00 0.00 H new ATOM 0 HE2 TYR A 7 25.095 73.028 57.573 1.00 0.00 H new ATOM 0 HH TYR A 7 23.192 73.488 56.503 1.00 0.00 H new ATOM 100 N ILE A 8 23.636 67.750 62.258 1.00 0.00 N ATOM 101 CA ILE A 8 22.419 66.903 62.434 1.00 0.00 C ATOM 102 C ILE A 8 21.263 67.788 62.918 1.00 0.00 C ATOM 103 O ILE A 8 21.356 68.437 63.941 1.00 0.00 O ATOM 104 CB ILE A 8 22.716 65.813 63.471 1.00 0.00 C ATOM 105 CG1 ILE A 8 23.533 64.705 62.809 1.00 0.00 C ATOM 106 CG2 ILE A 8 21.411 65.214 64.004 1.00 0.00 C ATOM 107 CD1 ILE A 8 24.995 64.811 63.248 1.00 0.00 C ATOM 0 H ILE A 8 24.057 68.083 63.125 1.00 0.00 H new ATOM 0 HA ILE A 8 22.143 66.435 61.489 1.00 0.00 H new ATOM 0 HB ILE A 8 23.271 66.254 64.299 1.00 0.00 H new ATOM 0 HG12 ILE A 8 23.131 63.730 63.083 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.462 64.786 61.724 1.00 0.00 H new ATOM 0 HG21 ILE A 8 21.639 64.442 64.739 1.00 0.00 H new ATOM 0 HG22 ILE A 8 20.816 65.998 64.473 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.848 64.776 63.180 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.575 64.019 62.774 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.394 65.781 62.952 1.00 0.00 H new ATOM 0 HD13 ILE A 8 25.058 64.708 64.331 1.00 0.00 H new ATOM 119 N SER A 9 20.178 67.825 62.192 1.00 0.00 N ATOM 120 CA SER A 9 19.026 68.677 62.617 1.00 0.00 C ATOM 121 C SER A 9 18.234 67.965 63.718 1.00 0.00 C ATOM 122 O SER A 9 18.545 66.855 64.101 1.00 0.00 O ATOM 123 CB SER A 9 18.110 68.938 61.419 1.00 0.00 C ATOM 124 OG SER A 9 18.830 69.647 60.419 1.00 0.00 O ATOM 0 H SER A 9 20.038 67.305 61.326 1.00 0.00 H new ATOM 0 HA SER A 9 19.404 69.625 62.999 1.00 0.00 H new ATOM 0 HB2 SER A 9 17.741 67.994 61.017 1.00 0.00 H new ATOM 0 HB3 SER A 9 17.239 69.513 61.732 1.00 0.00 H new ATOM 0 HG SER A 9 18.245 69.813 59.651 1.00 0.00 H new ATOM 130 N ALA A 10 17.211 68.598 64.230 1.00 0.00 N ATOM 131 CA ALA A 10 16.399 67.960 65.306 1.00 0.00 C ATOM 132 C ALA A 10 15.851 66.625 64.803 1.00 0.00 C ATOM 133 O ALA A 10 16.327 65.570 65.172 1.00 0.00 O ATOM 134 CB ALA A 10 15.234 68.878 65.683 1.00 0.00 C ATOM 0 H ALA A 10 16.903 69.529 63.949 1.00 0.00 H new ATOM 0 HA ALA A 10 17.026 67.792 66.182 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.642 68.410 66.469 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.623 69.831 66.040 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.606 69.047 64.808 1.00 0.00 H new ATOM 140 N ALA A 11 14.858 66.659 63.955 1.00 0.00 N ATOM 141 CA ALA A 11 14.294 65.386 63.425 1.00 0.00 C ATOM 142 C ALA A 11 15.443 64.520 62.913 1.00 0.00 C ATOM 143 O ALA A 11 15.339 63.313 62.824 1.00 0.00 O ATOM 144 CB ALA A 11 13.328 65.689 62.278 1.00 0.00 C ATOM 0 H ALA A 11 14.415 67.510 63.608 1.00 0.00 H new ATOM 0 HA ALA A 11 13.754 64.861 64.213 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.917 64.756 61.892 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.517 66.320 62.642 1.00 0.00 H new ATOM 0 HB3 ALA A 11 13.861 66.208 61.481 1.00 0.00 H new ATOM 150 N GLU A 12 16.546 65.135 62.584 1.00 0.00 N ATOM 151 CA GLU A 12 17.716 64.365 62.086 1.00 0.00 C ATOM 152 C GLU A 12 18.358 63.622 63.257 1.00 0.00 C ATOM 153 O GLU A 12 18.440 62.409 63.269 1.00 0.00 O ATOM 154 CB GLU A 12 18.730 65.335 61.481 1.00 0.00 C ATOM 155 CG GLU A 12 19.467 64.658 60.328 1.00 0.00 C ATOM 156 CD GLU A 12 20.167 65.725 59.484 1.00 0.00 C ATOM 157 OE1 GLU A 12 20.659 66.682 60.064 1.00 0.00 O ATOM 158 OE2 GLU A 12 20.199 65.571 58.273 1.00 0.00 O ATOM 0 H GLU A 12 16.686 66.144 62.640 1.00 0.00 H new ATOM 0 HA GLU A 12 17.397 63.649 61.328 1.00 0.00 H new ATOM 0 HB2 GLU A 12 18.222 66.231 61.124 1.00 0.00 H new ATOM 0 HB3 GLU A 12 19.442 65.654 62.243 1.00 0.00 H new ATOM 0 HG2 GLU A 12 20.197 63.946 60.715 1.00 0.00 H new ATOM 0 HG3 GLU A 12 18.766 64.093 59.714 1.00 0.00 H new ATOM 165 N ALA A 13 18.804 64.343 64.249 1.00 0.00 N ATOM 166 CA ALA A 13 19.431 63.686 65.427 1.00 0.00 C ATOM 167 C ALA A 13 18.515 62.569 65.904 1.00 0.00 C ATOM 168 O ALA A 13 18.953 61.484 66.230 1.00 0.00 O ATOM 169 CB ALA A 13 19.615 64.709 66.548 1.00 0.00 C ATOM 0 H ALA A 13 18.760 65.361 64.293 1.00 0.00 H new ATOM 0 HA ALA A 13 20.405 63.280 65.152 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.074 64.225 67.410 1.00 0.00 H new ATOM 0 HB2 ALA A 13 20.258 65.518 66.200 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.644 65.114 66.834 1.00 0.00 H new ATOM 175 N ALA A 14 17.240 62.824 65.931 1.00 0.00 N ATOM 176 CA ALA A 14 16.290 61.768 66.370 1.00 0.00 C ATOM 177 C ALA A 14 16.641 60.485 65.626 1.00 0.00 C ATOM 178 O ALA A 14 16.527 59.393 66.145 1.00 0.00 O ATOM 179 CB ALA A 14 14.858 62.187 66.031 1.00 0.00 C ATOM 0 H ALA A 14 16.815 63.714 65.669 1.00 0.00 H new ATOM 0 HA ALA A 14 16.361 61.616 67.447 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.165 61.410 66.355 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.621 63.120 66.542 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.766 62.330 64.954 1.00 0.00 H new ATOM 185 N ALA A 15 17.076 60.623 64.404 1.00 0.00 N ATOM 186 CA ALA A 15 17.450 59.431 63.598 1.00 0.00 C ATOM 187 C ALA A 15 18.946 59.157 63.766 1.00 0.00 C ATOM 188 O ALA A 15 19.394 58.030 63.691 1.00 0.00 O ATOM 189 CB ALA A 15 17.150 59.705 62.123 1.00 0.00 C ATOM 0 H ALA A 15 17.189 61.518 63.927 1.00 0.00 H new ATOM 0 HA ALA A 15 16.878 58.566 63.935 1.00 0.00 H new ATOM 0 HB1 ALA A 15 17.423 58.833 61.528 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.087 59.910 62.000 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.727 60.567 61.789 1.00 0.00 H new ATOM 195 N GLN A 16 19.725 60.184 63.986 1.00 0.00 N ATOM 196 CA GLN A 16 21.193 59.982 64.150 1.00 0.00 C ATOM 197 C GLN A 16 21.495 59.604 65.601 1.00 0.00 C ATOM 198 O GLN A 16 22.629 59.342 65.949 1.00 0.00 O ATOM 199 CB GLN A 16 21.947 61.273 63.794 1.00 0.00 C ATOM 200 CG GLN A 16 21.269 62.002 62.621 1.00 0.00 C ATOM 201 CD GLN A 16 20.646 60.995 61.647 1.00 0.00 C ATOM 202 OE1 GLN A 16 21.286 60.045 61.243 1.00 0.00 O ATOM 203 NE2 GLN A 16 19.413 61.165 61.256 1.00 0.00 N ATOM 0 H GLN A 16 19.408 61.151 64.059 1.00 0.00 H new ATOM 0 HA GLN A 16 21.518 59.183 63.484 1.00 0.00 H new ATOM 0 HB2 GLN A 16 21.982 61.929 64.663 1.00 0.00 H new ATOM 0 HB3 GLN A 16 22.978 61.036 63.532 1.00 0.00 H new ATOM 0 HG2 GLN A 16 20.499 62.674 63.000 1.00 0.00 H new ATOM 0 HG3 GLN A 16 22.000 62.618 62.097 1.00 0.00 H new ATOM 0 HE21 GLN A 16 18.876 61.963 61.595 1.00 0.00 H new ATOM 0 HE22 GLN A 16 18.986 60.500 60.611 1.00 0.00 H new