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 H3 : A 1 GLY N : A 8 ASP CG :(NH2R) USER MOD Set 1.1: A 4 SER OG : rot 90:sc= 0.0117 USER MOD Set 1.2: A 5 LYS NZ :NH3+ -106:sc= -0.275 (180deg=-2.69!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0936 (180deg=-0.0936) USER MOD Single : A 9 SER OG : rot 180:sc= 0.00752 USER MOD Single : A 13 ASN : amide:sc= 0.176 K(o=0.18,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.221 -0.468 0.825 1.00 15.23 N ATOM 2 CA GLY A 1 1.983 -0.076 -0.561 1.00 73.45 C ATOM 3 C GLY A 1 3.349 0.100 -1.201 1.00 41.11 C ATOM 4 O GLY A 1 4.149 -0.822 -1.183 1.00 4.11 O ATOM 0 H2 GLY A 1 1.310 -0.602 1.309 1.00 15.23 H new ATOM 0 HA2 GLY A 1 1.404 -0.837 -1.085 1.00 73.45 H new ATOM 0 HA3 GLY A 1 1.410 0.850 -0.609 1.00 73.45 H new ATOM 8 N PHE A 2 3.671 1.314 -1.614 1.00 63.12 N ATOM 9 CA PHE A 2 5.019 1.847 -1.456 1.00 4.25 C ATOM 10 C PHE A 2 4.704 3.326 -1.288 1.00 2.31 C ATOM 11 O PHE A 2 3.806 3.800 -1.980 1.00 52.22 O ATOM 12 CB PHE A 2 5.904 1.578 -2.672 1.00 23.43 C ATOM 13 CG PHE A 2 7.328 2.010 -2.472 1.00 1.02 C ATOM 14 CD1 PHE A 2 8.254 1.136 -1.871 1.00 21.14 C ATOM 15 CD2 PHE A 2 7.748 3.294 -2.862 1.00 42.13 C ATOM 16 CE1 PHE A 2 9.593 1.544 -1.646 1.00 15.14 C ATOM 17 CE2 PHE A 2 9.080 3.720 -2.637 1.00 34.52 C ATOM 18 CZ PHE A 2 10.006 2.841 -2.026 1.00 74.02 C ATOM 0 H PHE A 2 3.016 1.954 -2.064 1.00 63.12 H new ATOM 0 HA PHE A 2 5.588 1.404 -0.639 1.00 4.25 H new ATOM 0 HB2 PHE A 2 5.883 0.512 -2.901 1.00 23.43 H new ATOM 0 HB3 PHE A 2 5.491 2.098 -3.536 1.00 23.43 H new ATOM 0 HD1 PHE A 2 7.941 0.145 -1.578 1.00 21.14 H new ATOM 0 HD2 PHE A 2 7.047 3.963 -3.339 1.00 42.13 H new ATOM 0 HE1 PHE A 2 10.296 0.865 -1.185 1.00 15.14 H new ATOM 0 HE2 PHE A 2 9.388 4.713 -2.931 1.00 34.52 H new ATOM 0 HZ PHE A 2 11.023 3.160 -1.851 1.00 74.02 H new ATOM 28 N GLY A 3 5.329 4.047 -0.369 1.00 11.32 N ATOM 29 CA GLY A 3 4.919 5.420 -0.125 1.00 24.45 C ATOM 30 C GLY A 3 5.409 6.057 1.160 1.00 41.11 C ATOM 31 O GLY A 3 6.413 5.648 1.727 1.00 2.22 O ATOM 0 H GLY A 3 6.103 3.715 0.207 1.00 11.32 H new ATOM 0 HA2 GLY A 3 5.261 6.031 -0.960 1.00 24.45 H new ATOM 0 HA3 GLY A 3 3.830 5.456 -0.129 1.00 24.45 H new ATOM 35 N SER A 4 4.697 7.093 1.579 1.00 54.23 N ATOM 36 CA SER A 4 5.074 7.961 2.699 1.00 20.02 C ATOM 37 C SER A 4 4.326 7.797 4.030 1.00 61.15 C ATOM 38 O SER A 4 4.634 8.490 4.994 1.00 40.11 O ATOM 39 CB SER A 4 4.828 9.392 2.223 1.00 13.35 C ATOM 40 OG SER A 4 3.470 9.544 1.818 1.00 71.24 O ATOM 0 H SER A 4 3.817 7.365 1.142 1.00 54.23 H new ATOM 0 HA SER A 4 6.103 7.691 2.936 1.00 20.02 H new ATOM 0 HB2 SER A 4 5.058 10.095 3.024 1.00 13.35 H new ATOM 0 HB3 SER A 4 5.493 9.627 1.392 1.00 13.35 H new ATOM 0 HG SER A 4 2.929 9.824 2.586 1.00 71.24 H new ATOM 46 N LYS A 5 3.319 6.935 4.098 1.00 70.44 N ATOM 47 CA LYS A 5 2.529 6.760 5.332 1.00 13.02 C ATOM 48 C LYS A 5 3.138 5.548 6.051 1.00 43.41 C ATOM 49 O LYS A 5 3.976 4.890 5.448 1.00 32.33 O ATOM 50 CB LYS A 5 1.046 6.558 4.984 1.00 61.01 C ATOM 51 CG LYS A 5 0.135 7.770 5.221 1.00 34.12 C ATOM 52 CD LYS A 5 0.339 8.980 4.301 1.00 51.12 C ATOM 53 CE LYS A 5 -0.184 8.753 2.885 1.00 22.44 C ATOM 54 NZ LYS A 5 0.773 7.999 2.027 1.00 44.42 N ATOM 0 H LYS A 5 3.023 6.344 3.321 1.00 70.44 H new ATOM 0 HA LYS A 5 2.565 7.635 5.980 1.00 13.02 H new ATOM 0 HB2 LYS A 5 0.974 6.272 3.935 1.00 61.01 H new ATOM 0 HB3 LYS A 5 0.665 5.721 5.569 1.00 61.01 H new ATOM 0 HG2 LYS A 5 -0.900 7.441 5.125 1.00 34.12 H new ATOM 0 HG3 LYS A 5 0.270 8.100 6.251 1.00 34.12 H new ATOM 0 HD2 LYS A 5 -0.164 9.845 4.733 1.00 51.12 H new ATOM 0 HD3 LYS A 5 1.402 9.219 4.255 1.00 51.12 H new ATOM 0 HE2 LYS A 5 -1.127 8.208 2.934 1.00 22.44 H new ATOM 0 HE3 LYS A 5 -0.397 9.717 2.423 1.00 22.44 H new ATOM 0 HZ1 LYS A 5 1.215 8.649 1.346 1.00 44.42 H new ATOM 0 HZ2 LYS A 5 1.509 7.569 2.623 1.00 44.42 H new ATOM 0 HZ3 LYS A 5 0.264 7.252 1.513 1.00 44.42 H new ATOM 68 N PRO A 6 2.755 5.237 7.312 1.00 22.41 N ATOM 69 CA PRO A 6 3.346 4.061 7.977 1.00 51.30 C ATOM 70 C PRO A 6 3.008 2.707 7.332 1.00 43.12 C ATOM 71 O PRO A 6 2.527 2.651 6.208 1.00 31.42 O ATOM 72 CB PRO A 6 2.800 4.180 9.408 1.00 43.04 C ATOM 73 CG PRO A 6 1.506 4.837 9.240 1.00 24.44 C ATOM 74 CD PRO A 6 1.798 5.899 8.223 1.00 60.11 C ATOM 0 HA PRO A 6 4.434 4.067 7.909 1.00 51.30 H new ATOM 0 HB2 PRO A 6 2.693 3.202 9.877 1.00 43.04 H new ATOM 0 HB3 PRO A 6 3.466 4.766 10.042 1.00 43.04 H new ATOM 0 HG2 PRO A 6 0.743 4.142 8.890 1.00 24.44 H new ATOM 0 HG3 PRO A 6 1.145 5.263 10.176 1.00 24.44 H new ATOM 0 HD2 PRO A 6 0.896 6.215 7.699 1.00 60.11 H new ATOM 0 HD3 PRO A 6 2.228 6.789 8.682 1.00 60.11 H new ATOM 82 N LEU A 7 3.306 1.615 8.026 1.00 64.00 N ATOM 83 CA LEU A 7 3.244 0.266 7.456 1.00 31.03 C ATOM 84 C LEU A 7 1.984 -0.090 6.665 1.00 4.15 C ATOM 85 O LEU A 7 0.846 0.157 7.055 1.00 42.33 O ATOM 86 CB LEU A 7 3.442 -0.789 8.551 1.00 15.31 C ATOM 87 CG LEU A 7 4.759 -0.792 9.342 1.00 3.11 C ATOM 88 CD1 LEU A 7 4.666 -1.811 10.473 1.00 44.21 C ATOM 89 CD2 LEU A 7 5.973 -1.109 8.468 1.00 55.01 C ATOM 0 H LEU A 7 3.599 1.636 9.003 1.00 64.00 H new ATOM 0 HA LEU A 7 4.055 0.267 6.728 1.00 31.03 H new ATOM 0 HB2 LEU A 7 2.627 -0.680 9.266 1.00 15.31 H new ATOM 0 HB3 LEU A 7 3.332 -1.770 8.089 1.00 15.31 H new ATOM 0 HG LEU A 7 4.902 0.213 9.739 1.00 3.11 H new ATOM 0 HD11 LEU A 7 5.599 -1.816 11.036 1.00 44.21 H new ATOM 0 HD12 LEU A 7 3.843 -1.544 11.136 1.00 44.21 H new ATOM 0 HD13 LEU A 7 4.489 -2.802 10.056 1.00 44.21 H new ATOM 0 HD21 LEU A 7 6.875 -1.097 9.080 1.00 55.01 H new ATOM 0 HD22 LEU A 7 5.851 -2.095 8.020 1.00 55.01 H new ATOM 0 HD23 LEU A 7 6.059 -0.361 7.680 1.00 55.01 H new ATOM 101 N ASP A 8 2.278 -0.675 5.509 1.00 24.31 N ATOM 102 CA ASP A 8 1.367 -1.031 4.431 1.00 71.22 C ATOM 103 C ASP A 8 1.202 -2.532 4.417 1.00 55.21 C ATOM 104 O ASP A 8 1.959 -3.230 5.055 1.00 62.41 O ATOM 105 CB ASP A 8 2.142 -0.587 3.193 1.00 74.42 C ATOM 106 CG ASP A 8 1.410 -0.368 1.897 1.00 1.41 C ATOM 107 OD1 ASP A 8 0.236 -0.065 1.852 1.00 44.45 O ATOM 0 H ASP A 8 3.239 -0.933 5.285 1.00 24.31 H new ATOM 0 HA ASP A 8 0.375 -0.587 4.508 1.00 71.22 H new ATOM 0 HB2 ASP A 8 2.649 0.345 3.443 1.00 74.42 H new ATOM 0 HB3 ASP A 8 2.916 -1.332 3.008 1.00 74.42 H new ATOM 112 N SER A 9 0.572 -3.048 3.351 1.00 75.22 N ATOM 113 CA SER A 9 0.707 -4.457 2.970 1.00 54.12 C ATOM 114 C SER A 9 2.136 -4.867 2.603 1.00 54.23 C ATOM 115 O SER A 9 2.553 -5.995 2.840 1.00 51.30 O ATOM 116 CB SER A 9 -0.214 -4.710 1.781 1.00 4.44 C ATOM 117 OG SER A 9 -1.477 -4.124 2.051 1.00 40.42 O ATOM 0 H SER A 9 -0.037 -2.507 2.738 1.00 75.22 H new ATOM 0 HA SER A 9 0.436 -5.059 3.837 1.00 54.12 H new ATOM 0 HB2 SER A 9 0.214 -4.283 0.874 1.00 4.44 H new ATOM 0 HB3 SER A 9 -0.323 -5.781 1.609 1.00 4.44 H new ATOM 0 HG SER A 9 -2.078 -4.278 1.293 1.00 40.42 H new ATOM 123 N PHE A 10 2.889 -3.929 2.045 1.00 72.33 N ATOM 124 CA PHE A 10 4.309 -4.108 1.753 1.00 1.41 C ATOM 125 C PHE A 10 5.027 -2.794 2.048 1.00 33.34 C ATOM 126 O PHE A 10 4.679 -1.777 1.470 1.00 65.11 O ATOM 127 CB PHE A 10 4.483 -4.469 0.275 1.00 40.15 C ATOM 128 CG PHE A 10 5.919 -4.571 -0.157 1.00 44.14 C ATOM 129 CD1 PHE A 10 6.660 -5.738 0.092 1.00 73.12 C ATOM 130 CD2 PHE A 10 6.539 -3.492 -0.816 1.00 41.12 C ATOM 131 CE1 PHE A 10 8.021 -5.830 -0.297 1.00 65.03 C ATOM 132 CE2 PHE A 10 7.896 -3.569 -1.219 1.00 21.53 C ATOM 133 CZ PHE A 10 8.639 -4.743 -0.957 1.00 55.22 C ATOM 0 H PHE A 10 2.530 -3.012 1.779 1.00 72.33 H new ATOM 0 HA PHE A 10 4.724 -4.908 2.365 1.00 1.41 H new ATOM 0 HB2 PHE A 10 3.986 -5.420 0.081 1.00 40.15 H new ATOM 0 HB3 PHE A 10 3.982 -3.717 -0.335 1.00 40.15 H new ATOM 0 HD1 PHE A 10 6.188 -6.575 0.585 1.00 73.12 H new ATOM 0 HD2 PHE A 10 5.973 -2.594 -1.017 1.00 41.12 H new ATOM 0 HE1 PHE A 10 8.584 -6.728 -0.090 1.00 65.03 H new ATOM 0 HE2 PHE A 10 8.360 -2.735 -1.724 1.00 21.53 H new ATOM 0 HZ PHE A 10 9.674 -4.809 -1.260 1.00 55.22 H new ATOM 143 N GLY A 11 5.999 -2.761 2.946 1.00 2.42 N ATOM 144 CA GLY A 11 6.712 -1.512 3.173 1.00 34.55 C ATOM 145 C GLY A 11 5.873 -0.406 3.795 1.00 53.45 C ATOM 146 O GLY A 11 5.160 -0.630 4.769 1.00 61.22 O ATOM 0 H GLY A 11 6.305 -3.553 3.512 1.00 2.42 H new ATOM 0 HA2 GLY A 11 7.566 -1.709 3.821 1.00 34.55 H new ATOM 0 HA3 GLY A 11 7.108 -1.157 2.222 1.00 34.55 H new ATOM 150 N LEU A 12 5.974 0.792 3.234 1.00 63.31 N ATOM 151 CA LEU A 12 5.281 1.986 3.728 1.00 1.20 C ATOM 152 C LEU A 12 4.134 2.359 2.788 1.00 52.01 C ATOM 153 O LEU A 12 4.163 2.022 1.612 1.00 32.22 O ATOM 154 CB LEU A 12 6.279 3.142 3.813 1.00 43.22 C ATOM 155 CG LEU A 12 7.415 3.059 4.845 1.00 53.44 C ATOM 156 CD1 LEU A 12 8.290 4.304 4.719 1.00 51.42 C ATOM 157 CD2 LEU A 12 6.911 2.934 6.287 1.00 5.35 C ATOM 0 H LEU A 12 6.548 0.970 2.410 1.00 63.31 H new ATOM 0 HA LEU A 12 4.868 1.782 4.716 1.00 1.20 H new ATOM 0 HB2 LEU A 12 6.733 3.260 2.829 1.00 43.22 H new ATOM 0 HB3 LEU A 12 5.715 4.052 4.015 1.00 43.22 H new ATOM 0 HG LEU A 12 7.983 2.154 4.630 1.00 53.44 H new ATOM 0 HD11 LEU A 12 9.100 4.255 5.447 1.00 51.42 H new ATOM 0 HD12 LEU A 12 8.709 4.354 3.714 1.00 51.42 H new ATOM 0 HD13 LEU A 12 7.687 5.193 4.906 1.00 51.42 H new ATOM 0 HD21 LEU A 12 7.762 2.880 6.966 1.00 5.35 H new ATOM 0 HD22 LEU A 12 6.302 3.803 6.536 1.00 5.35 H new ATOM 0 HD23 LEU A 12 6.310 2.030 6.385 1.00 5.35 H new ATOM 169 N ASN A 13 3.090 2.978 3.316 1.00 62.02 N ATOM 170 CA ASN A 13 1.819 3.126 2.601 1.00 35.33 C ATOM 171 C ASN A 13 1.721 4.270 1.581 1.00 3.12 C ATOM 172 O ASN A 13 2.173 5.401 1.806 1.00 42.01 O ATOM 173 CB ASN A 13 0.694 3.183 3.640 1.00 73.55 C ATOM 174 CG ASN A 13 -0.637 3.562 3.058 1.00 12.22 C ATOM 175 OD1 ASN A 13 -1.062 4.699 3.167 1.00 52.41 O ATOM 176 ND2 ASN A 13 -1.298 2.629 2.434 1.00 24.22 N ATOM 0 H ASN A 13 3.093 3.393 4.248 1.00 62.02 H new ATOM 0 HA ASN A 13 1.730 2.251 1.957 1.00 35.33 H new ATOM 0 HB2 ASN A 13 0.607 2.210 4.124 1.00 73.55 H new ATOM 0 HB3 ASN A 13 0.961 3.902 4.415 1.00 73.55 H new ATOM 0 HD21 ASN A 13 -2.204 2.839 2.016 1.00 24.22 H new ATOM 0 HD22 ASN A 13 -0.909 1.689 2.364 1.00 24.22 H new ATOM 183 N PHE A 14 1.123 3.915 0.452 1.00 11.32 N ATOM 184 CA PHE A 14 0.962 4.754 -0.737 1.00 74.41 C ATOM 185 C PHE A 14 0.114 6.010 -0.560 1.00 50.03 C ATOM 186 O PHE A 14 -0.625 6.151 0.411 1.00 11.24 O ATOM 187 CB PHE A 14 0.323 3.895 -1.841 1.00 2.11 C ATOM 188 CG PHE A 14 -1.079 3.427 -1.522 1.00 40.41 C ATOM 189 CD1 PHE A 14 -2.189 4.244 -1.811 1.00 42.41 C ATOM 190 CD2 PHE A 14 -1.300 2.159 -0.949 1.00 52.30 C ATOM 191 CE1 PHE A 14 -3.504 3.823 -1.493 1.00 35.33 C ATOM 192 CE2 PHE A 14 -2.609 1.719 -0.637 1.00 12.21 C ATOM 193 CZ PHE A 14 -3.714 2.558 -0.903 1.00 21.34 C ATOM 0 H PHE A 14 0.715 2.988 0.330 1.00 11.32 H new ATOM 0 HA PHE A 14 1.962 5.112 -0.981 1.00 74.41 H new ATOM 0 HB2 PHE A 14 0.301 4.469 -2.767 1.00 2.11 H new ATOM 0 HB3 PHE A 14 0.954 3.024 -2.020 1.00 2.11 H new ATOM 0 HD1 PHE A 14 -2.036 5.204 -2.281 1.00 42.41 H new ATOM 0 HD2 PHE A 14 -0.459 1.513 -0.745 1.00 52.30 H new ATOM 0 HE1 PHE A 14 -4.344 4.469 -1.702 1.00 35.33 H new ATOM 0 HE2 PHE A 14 -2.762 0.745 -0.197 1.00 12.21 H new ATOM 0 HZ PHE A 14 -4.714 2.233 -0.656 1.00 21.34 H new ATOM 203 N PHE A 15 0.193 6.904 -1.534 1.00 60.15 N ATOM 204 CA PHE A 15 -0.754 7.997 -1.723 1.00 1.50 C ATOM 205 C PHE A 15 -0.762 8.053 -3.239 1.00 33.24 C ATOM 206 O PHE A 15 0.283 7.585 -3.749 1.00 35.12 O ATOM 207 CB PHE A 15 -0.274 9.329 -1.145 1.00 31.30 C ATOM 208 CG PHE A 15 -1.344 10.383 -1.122 1.00 62.51 C ATOM 209 CD1 PHE A 15 -2.304 10.388 -0.095 1.00 72.33 C ATOM 210 CD2 PHE A 15 -1.415 11.357 -2.133 1.00 11.40 C ATOM 211 CE1 PHE A 15 -3.325 11.370 -0.060 1.00 61.23 C ATOM 212 CE2 PHE A 15 -2.428 12.349 -2.113 1.00 65.50 C ATOM 213 CZ PHE A 15 -3.384 12.356 -1.071 1.00 33.44 C ATOM 0 H PHE A 15 0.935 6.891 -2.233 1.00 60.15 H new ATOM 0 HA PHE A 15 -1.713 7.838 -1.230 1.00 1.50 H new ATOM 0 HB2 PHE A 15 0.090 9.167 -0.130 1.00 31.30 H new ATOM 0 HB3 PHE A 15 0.570 9.690 -1.733 1.00 31.30 H new ATOM 0 HD1 PHE A 15 -2.263 9.634 0.677 1.00 72.33 H new ATOM 0 HD2 PHE A 15 -0.690 11.350 -2.934 1.00 11.40 H new ATOM 0 HE1 PHE A 15 -4.055 11.365 0.736 1.00 61.23 H new ATOM 0 HE2 PHE A 15 -2.469 13.097 -2.891 1.00 65.50 H new ATOM 0 HZ PHE A 15 -4.156 13.111 -1.048 1.00 33.44 H new TER 223 PHE A 15