USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 8 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 8 ASP CG :(NH2R) USER MOD Set 1.1: A 4 SER OG : rot -127:sc= 2.01 USER MOD Set 1.2: A 5 LYS NZ :NH3+ 145:sc= -0.0485 (180deg=-1.25) USER MOD Set 1.3: A 13 ASN : amide:sc= 0.411 K(o=2.4,f=-3.6!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.139 (180deg=-0.139) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.965 -0.483 0.566 1.00 73.33 N ATOM 2 CA GLY A 1 2.555 -0.739 -0.739 1.00 5.21 C ATOM 3 C GLY A 1 3.948 -0.171 -0.548 1.00 33.52 C ATOM 4 O GLY A 1 4.511 -0.339 0.537 1.00 71.40 O ATOM 0 H3 GLY A 1 0.985 -0.830 0.578 1.00 73.33 H new ATOM 0 HA2 GLY A 1 2.573 -1.802 -0.981 1.00 5.21 H new ATOM 0 HA3 GLY A 1 2.013 -0.239 -1.541 1.00 5.21 H new ATOM 8 N PHE A 2 4.442 0.607 -1.495 1.00 64.31 N ATOM 9 CA PHE A 2 5.560 1.504 -1.226 1.00 1.21 C ATOM 10 C PHE A 2 4.859 2.858 -1.210 1.00 74.44 C ATOM 11 O PHE A 2 3.834 2.992 -1.874 1.00 14.15 O ATOM 12 CB PHE A 2 6.638 1.421 -2.305 1.00 35.13 C ATOM 13 CG PHE A 2 7.901 2.139 -1.926 1.00 4.44 C ATOM 14 CD1 PHE A 2 8.876 1.488 -1.148 1.00 63.22 C ATOM 15 CD2 PHE A 2 8.109 3.477 -2.308 1.00 45.51 C ATOM 16 CE1 PHE A 2 10.050 2.169 -0.740 1.00 30.24 C ATOM 17 CE2 PHE A 2 9.271 4.175 -1.899 1.00 43.32 C ATOM 18 CZ PHE A 2 10.243 3.519 -1.109 1.00 24.25 C ATOM 0 H PHE A 2 4.092 0.639 -2.452 1.00 64.31 H new ATOM 0 HA PHE A 2 6.103 1.276 -0.308 1.00 1.21 H new ATOM 0 HB2 PHE A 2 6.867 0.374 -2.503 1.00 35.13 H new ATOM 0 HB3 PHE A 2 6.250 1.843 -3.232 1.00 35.13 H new ATOM 0 HD1 PHE A 2 8.728 0.458 -0.859 1.00 63.22 H new ATOM 0 HD2 PHE A 2 7.374 3.978 -2.920 1.00 45.51 H new ATOM 0 HE1 PHE A 2 10.795 1.657 -0.149 1.00 30.24 H new ATOM 0 HE2 PHE A 2 9.414 5.205 -2.190 1.00 43.32 H new ATOM 0 HZ PHE A 2 11.129 4.048 -0.789 1.00 24.25 H new ATOM 28 N GLY A 3 5.338 3.832 -0.453 1.00 72.11 N ATOM 29 CA GLY A 3 4.579 5.052 -0.253 1.00 31.24 C ATOM 30 C GLY A 3 5.294 6.029 0.654 1.00 61.12 C ATOM 31 O GLY A 3 6.500 5.933 0.828 1.00 5.31 O ATOM 0 H GLY A 3 6.238 3.802 0.027 1.00 72.11 H new ATOM 0 HA2 GLY A 3 4.393 5.524 -1.218 1.00 31.24 H new ATOM 0 HA3 GLY A 3 3.607 4.807 0.175 1.00 31.24 H new ATOM 35 N SER A 4 4.552 6.977 1.204 1.00 33.30 N ATOM 36 CA SER A 4 5.096 8.117 1.942 1.00 61.45 C ATOM 37 C SER A 4 4.857 8.073 3.452 1.00 32.13 C ATOM 38 O SER A 4 5.332 8.930 4.190 1.00 14.11 O ATOM 39 CB SER A 4 4.378 9.345 1.389 1.00 60.40 C ATOM 40 OG SER A 4 2.982 9.119 1.495 1.00 2.04 O ATOM 0 H SER A 4 3.533 6.980 1.151 1.00 33.30 H new ATOM 0 HA SER A 4 6.178 8.121 1.811 1.00 61.45 H new ATOM 0 HB2 SER A 4 4.663 10.237 1.947 1.00 60.40 H new ATOM 0 HB3 SER A 4 4.659 9.515 0.350 1.00 60.40 H new ATOM 0 HG SER A 4 2.560 9.264 0.623 1.00 2.04 H new ATOM 46 N LYS A 5 4.076 7.106 3.908 1.00 21.34 N ATOM 47 CA LYS A 5 3.638 7.011 5.308 1.00 32.35 C ATOM 48 C LYS A 5 3.857 5.562 5.713 1.00 14.55 C ATOM 49 O LYS A 5 4.010 4.738 4.829 1.00 73.32 O ATOM 50 CB LYS A 5 2.155 7.387 5.376 1.00 45.25 C ATOM 51 CG LYS A 5 1.883 8.875 5.182 1.00 62.21 C ATOM 52 CD LYS A 5 0.398 9.155 4.990 1.00 35.42 C ATOM 53 CE LYS A 5 0.081 9.530 3.542 1.00 55.14 C ATOM 54 NZ LYS A 5 0.371 8.432 2.567 1.00 55.13 N ATOM 0 H LYS A 5 3.720 6.354 3.318 1.00 21.34 H new ATOM 0 HA LYS A 5 4.185 7.679 5.974 1.00 32.35 H new ATOM 0 HB2 LYS A 5 1.613 6.827 4.614 1.00 45.25 H new ATOM 0 HB3 LYS A 5 1.756 7.078 6.342 1.00 45.25 H new ATOM 0 HG2 LYS A 5 2.249 9.428 6.047 1.00 62.21 H new ATOM 0 HG3 LYS A 5 2.437 9.236 4.315 1.00 62.21 H new ATOM 0 HD2 LYS A 5 -0.179 8.275 5.274 1.00 35.42 H new ATOM 0 HD3 LYS A 5 0.091 9.964 5.652 1.00 35.42 H new ATOM 0 HE2 LYS A 5 -0.971 9.804 3.467 1.00 55.14 H new ATOM 0 HE3 LYS A 5 0.660 10.412 3.268 1.00 55.14 H new ATOM 0 HZ1 LYS A 5 -0.334 8.451 1.803 1.00 55.13 H new ATOM 0 HZ2 LYS A 5 1.321 8.566 2.166 1.00 55.13 H new ATOM 0 HZ3 LYS A 5 0.328 7.514 3.055 1.00 55.13 H new ATOM 68 N PRO A 6 3.878 5.219 7.012 1.00 44.31 N ATOM 69 CA PRO A 6 4.056 3.785 7.294 1.00 73.00 C ATOM 70 C PRO A 6 2.822 2.933 6.980 1.00 72.25 C ATOM 71 O PRO A 6 1.757 3.468 6.703 1.00 73.11 O ATOM 72 CB PRO A 6 4.347 3.783 8.799 1.00 42.14 C ATOM 73 CG PRO A 6 3.552 4.924 9.307 1.00 34.31 C ATOM 74 CD PRO A 6 3.755 5.994 8.262 1.00 31.44 C ATOM 0 HA PRO A 6 4.836 3.344 6.674 1.00 73.00 H new ATOM 0 HB2 PRO A 6 4.045 2.845 9.265 1.00 42.14 H new ATOM 0 HB3 PRO A 6 5.410 3.912 9.002 1.00 42.14 H new ATOM 0 HG2 PRO A 6 2.499 4.663 9.413 1.00 34.31 H new ATOM 0 HG3 PRO A 6 3.900 5.250 10.287 1.00 34.31 H new ATOM 0 HD2 PRO A 6 2.915 6.687 8.226 1.00 31.44 H new ATOM 0 HD3 PRO A 6 4.649 6.586 8.459 1.00 31.44 H new ATOM 82 N LEU A 7 3.003 1.620 7.068 1.00 15.52 N ATOM 83 CA LEU A 7 1.981 0.556 7.048 1.00 63.12 C ATOM 84 C LEU A 7 1.177 0.246 5.773 1.00 2.24 C ATOM 85 O LEU A 7 0.352 0.989 5.258 1.00 45.11 O ATOM 86 CB LEU A 7 1.129 0.521 8.335 1.00 73.32 C ATOM 87 CG LEU A 7 0.230 1.645 8.893 1.00 41.01 C ATOM 88 CD1 LEU A 7 -0.997 1.972 8.048 1.00 63.01 C ATOM 89 CD2 LEU A 7 -0.237 1.236 10.294 1.00 71.23 C ATOM 0 H LEU A 7 3.941 1.231 7.163 1.00 15.52 H new ATOM 0 HA LEU A 7 2.645 -0.308 7.016 1.00 63.12 H new ATOM 0 HB2 LEU A 7 0.473 -0.343 8.223 1.00 73.32 H new ATOM 0 HB3 LEU A 7 1.829 0.288 9.137 1.00 73.32 H new ATOM 0 HG LEU A 7 0.840 2.549 8.894 1.00 41.01 H new ATOM 0 HD11 LEU A 7 -1.563 2.773 8.523 1.00 63.01 H new ATOM 0 HD12 LEU A 7 -0.680 2.291 7.055 1.00 63.01 H new ATOM 0 HD13 LEU A 7 -1.625 1.086 7.961 1.00 63.01 H new ATOM 0 HD21 LEU A 7 -0.875 2.017 10.708 1.00 71.23 H new ATOM 0 HD22 LEU A 7 -0.799 0.304 10.233 1.00 71.23 H new ATOM 0 HD23 LEU A 7 0.630 1.095 10.940 1.00 71.23 H new ATOM 101 N ASP A 8 1.483 -0.949 5.253 1.00 34.23 N ATOM 102 CA ASP A 8 0.998 -1.595 4.022 1.00 33.02 C ATOM 103 C ASP A 8 1.650 -2.955 4.136 1.00 63.43 C ATOM 104 O ASP A 8 2.586 -3.081 4.896 1.00 14.42 O ATOM 105 CB ASP A 8 1.523 -0.794 2.818 1.00 65.21 C ATOM 106 CG ASP A 8 1.346 -1.311 1.412 1.00 62.35 C ATOM 107 OD1 ASP A 8 0.844 -2.365 1.089 1.00 31.54 O ATOM 0 H ASP A 8 2.148 -1.554 5.735 1.00 34.23 H new ATOM 0 HA ASP A 8 -0.083 -1.654 3.896 1.00 33.02 H new ATOM 0 HB2 ASP A 8 1.056 0.190 2.859 1.00 65.21 H new ATOM 0 HB3 ASP A 8 2.592 -0.646 2.973 1.00 65.21 H new ATOM 112 N SER A 9 1.302 -3.962 3.327 1.00 63.24 N ATOM 113 CA SER A 9 1.973 -5.265 3.365 1.00 60.12 C ATOM 114 C SER A 9 3.410 -5.174 2.853 1.00 40.25 C ATOM 115 O SER A 9 4.258 -5.960 3.246 1.00 13.24 O ATOM 116 CB SER A 9 1.212 -6.284 2.517 1.00 0.21 C ATOM 117 OG SER A 9 1.762 -7.581 2.674 1.00 61.32 O ATOM 0 H SER A 9 0.556 -3.898 2.635 1.00 63.24 H new ATOM 0 HA SER A 9 1.990 -5.585 4.407 1.00 60.12 H new ATOM 0 HB2 SER A 9 0.161 -6.292 2.807 1.00 0.21 H new ATOM 0 HB3 SER A 9 1.251 -5.992 1.468 1.00 0.21 H new ATOM 0 HG SER A 9 1.260 -8.218 2.124 1.00 61.32 H new ATOM 123 N PHE A 10 3.685 -4.193 2.003 1.00 22.20 N ATOM 124 CA PHE A 10 5.038 -3.947 1.488 1.00 30.25 C ATOM 125 C PHE A 10 5.687 -2.796 2.281 1.00 25.04 C ATOM 126 O PHE A 10 6.720 -2.244 1.929 1.00 34.43 O ATOM 127 CB PHE A 10 4.947 -3.703 -0.024 1.00 13.24 C ATOM 128 CG PHE A 10 6.274 -3.710 -0.739 1.00 42.12 C ATOM 129 CD1 PHE A 10 6.902 -4.926 -1.059 1.00 61.33 C ATOM 130 CD2 PHE A 10 6.890 -2.501 -1.120 1.00 63.42 C ATOM 131 CE1 PHE A 10 8.138 -4.945 -1.756 1.00 32.11 C ATOM 132 CE2 PHE A 10 8.119 -2.501 -1.824 1.00 14.51 C ATOM 133 CZ PHE A 10 8.744 -3.727 -2.143 1.00 21.52 C ATOM 0 H PHE A 10 2.983 -3.544 1.648 1.00 22.20 H new ATOM 0 HA PHE A 10 5.691 -4.809 1.628 1.00 30.25 H new ATOM 0 HB2 PHE A 10 4.307 -4.467 -0.465 1.00 13.24 H new ATOM 0 HB3 PHE A 10 4.461 -2.743 -0.196 1.00 13.24 H new ATOM 0 HD1 PHE A 10 6.438 -5.858 -0.771 1.00 61.33 H new ATOM 0 HD2 PHE A 10 6.418 -1.562 -0.872 1.00 63.42 H new ATOM 0 HE1 PHE A 10 8.614 -5.886 -1.990 1.00 32.11 H new ATOM 0 HE2 PHE A 10 8.577 -1.567 -2.116 1.00 14.51 H new ATOM 0 HZ PHE A 10 9.681 -3.734 -2.680 1.00 21.52 H new ATOM 143 N GLY A 11 5.084 -2.480 3.420 1.00 2.22 N ATOM 144 CA GLY A 11 5.672 -1.564 4.384 1.00 61.03 C ATOM 145 C GLY A 11 5.184 -0.131 4.452 1.00 41.24 C ATOM 146 O GLY A 11 5.116 0.395 5.563 1.00 64.44 O ATOM 0 H GLY A 11 4.176 -2.851 3.699 1.00 2.22 H new ATOM 0 HA2 GLY A 11 5.537 -2.001 5.373 1.00 61.03 H new ATOM 0 HA3 GLY A 11 6.745 -1.534 4.193 1.00 61.03 H new ATOM 150 N LEU A 12 4.845 0.513 3.342 1.00 2.00 N ATOM 151 CA LEU A 12 4.494 1.940 3.356 1.00 5.33 C ATOM 152 C LEU A 12 3.174 2.340 2.674 1.00 11.50 C ATOM 153 O LEU A 12 2.918 2.008 1.522 1.00 52.24 O ATOM 154 CB LEU A 12 5.643 2.703 2.688 1.00 43.10 C ATOM 155 CG LEU A 12 7.056 2.614 3.289 1.00 64.51 C ATOM 156 CD1 LEU A 12 8.069 3.253 2.346 1.00 30.53 C ATOM 157 CD2 LEU A 12 7.154 3.275 4.662 1.00 61.13 C ATOM 0 H LEU A 12 4.804 0.078 2.421 1.00 2.00 H new ATOM 0 HA LEU A 12 4.340 2.192 4.405 1.00 5.33 H new ATOM 0 HB2 LEU A 12 5.705 2.363 1.654 1.00 43.10 H new ATOM 0 HB3 LEU A 12 5.364 3.756 2.661 1.00 43.10 H new ATOM 0 HG LEU A 12 7.277 1.554 3.417 1.00 64.51 H new ATOM 0 HD11 LEU A 12 9.066 3.184 2.782 1.00 30.53 H new ATOM 0 HD12 LEU A 12 8.055 2.731 1.389 1.00 30.53 H new ATOM 0 HD13 LEU A 12 7.812 4.301 2.192 1.00 30.53 H new ATOM 0 HD21 LEU A 12 8.173 3.182 5.039 1.00 61.13 H new ATOM 0 HD22 LEU A 12 6.893 4.330 4.577 1.00 61.13 H new ATOM 0 HD23 LEU A 12 6.466 2.785 5.352 1.00 61.13 H new ATOM 169 N ASN A 13 2.328 3.077 3.376 1.00 4.13 N ATOM 170 CA ASN A 13 1.072 3.591 2.830 1.00 54.34 C ATOM 171 C ASN A 13 1.309 4.718 1.825 1.00 72.21 C ATOM 172 O ASN A 13 2.049 5.674 2.085 1.00 14.10 O ATOM 173 CB ASN A 13 0.202 4.134 3.967 1.00 71.12 C ATOM 174 CG ASN A 13 -1.035 4.823 3.473 1.00 42.11 C ATOM 175 OD1 ASN A 13 -1.044 6.029 3.277 1.00 14.55 O ATOM 176 ND2 ASN A 13 -2.081 4.078 3.255 1.00 15.12 N ATOM 0 H ASN A 13 2.490 3.340 4.348 1.00 4.13 H new ATOM 0 HA ASN A 13 0.576 2.766 2.319 1.00 54.34 H new ATOM 0 HB2 ASN A 13 -0.083 3.313 4.625 1.00 71.12 H new ATOM 0 HB3 ASN A 13 0.787 4.833 4.565 1.00 71.12 H new ATOM 0 HD21 ASN A 13 -2.944 4.499 2.909 1.00 15.12 H new ATOM 0 HD22 ASN A 13 -2.037 3.074 3.430 1.00 15.12 H new ATOM 183 N PHE A 14 0.645 4.615 0.687 1.00 13.43 N ATOM 184 CA PHE A 14 0.746 5.595 -0.389 1.00 4.32 C ATOM 185 C PHE A 14 -0.428 6.571 -0.384 1.00 42.32 C ATOM 186 O PHE A 14 -1.584 6.183 -0.243 1.00 63.13 O ATOM 187 CB PHE A 14 0.809 4.861 -1.733 1.00 63.21 C ATOM 188 CG PHE A 14 -0.119 3.671 -1.826 1.00 24.22 C ATOM 189 CD1 PHE A 14 -1.451 3.833 -2.249 1.00 2.33 C ATOM 190 CD2 PHE A 14 0.334 2.383 -1.478 1.00 23.15 C ATOM 191 CE1 PHE A 14 -2.338 2.730 -2.297 1.00 53.22 C ATOM 192 CE2 PHE A 14 -0.546 1.270 -1.510 1.00 15.21 C ATOM 193 CZ PHE A 14 -1.885 1.447 -1.919 1.00 13.51 C ATOM 0 H PHE A 14 0.013 3.842 0.478 1.00 13.43 H new ATOM 0 HA PHE A 14 1.654 6.178 -0.234 1.00 4.32 H new ATOM 0 HB2 PHE A 14 0.565 5.563 -2.531 1.00 63.21 H new ATOM 0 HB3 PHE A 14 1.832 4.526 -1.905 1.00 63.21 H new ATOM 0 HD1 PHE A 14 -1.802 4.812 -2.541 1.00 2.33 H new ATOM 0 HD2 PHE A 14 1.363 2.241 -1.183 1.00 23.15 H new ATOM 0 HE1 PHE A 14 -3.358 2.870 -2.622 1.00 53.22 H new ATOM 0 HE2 PHE A 14 -0.192 0.291 -1.222 1.00 15.21 H new ATOM 0 HZ PHE A 14 -2.561 0.605 -1.943 1.00 13.51 H new ATOM 203 N PHE A 15 -0.079 7.840 -0.517 1.00 65.31 N ATOM 204 CA PHE A 15 -0.943 8.952 -0.913 1.00 61.35 C ATOM 205 C PHE A 15 0.180 9.958 -1.124 1.00 24.42 C ATOM 206 O PHE A 15 1.116 9.807 -0.290 1.00 62.22 O ATOM 207 CB PHE A 15 -1.898 9.435 0.185 1.00 53.51 C ATOM 208 CG PHE A 15 -2.800 10.558 -0.252 1.00 71.45 C ATOM 209 CD1 PHE A 15 -2.345 11.890 -0.237 1.00 5.45 C ATOM 210 CD2 PHE A 15 -4.113 10.288 -0.673 1.00 42.21 C ATOM 211 CE1 PHE A 15 -3.197 12.953 -0.631 1.00 2.44 C ATOM 212 CE2 PHE A 15 -4.981 11.340 -1.066 1.00 41.04 C ATOM 213 CZ PHE A 15 -4.520 12.677 -1.044 1.00 35.30 C ATOM 0 H PHE A 15 0.878 8.146 -0.341 1.00 65.31 H new ATOM 0 HA PHE A 15 -1.627 8.743 -1.735 1.00 61.35 H new ATOM 0 HB2 PHE A 15 -2.510 8.597 0.517 1.00 53.51 H new ATOM 0 HB3 PHE A 15 -1.314 9.763 1.045 1.00 53.51 H new ATOM 0 HD1 PHE A 15 -1.335 12.105 0.078 1.00 5.45 H new ATOM 0 HD2 PHE A 15 -4.466 9.268 -0.698 1.00 42.21 H new ATOM 0 HE1 PHE A 15 -2.836 13.971 -0.615 1.00 2.44 H new ATOM 0 HE2 PHE A 15 -5.990 11.120 -1.381 1.00 41.04 H new ATOM 0 HZ PHE A 15 -5.175 13.482 -1.341 1.00 35.30 H new