USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 85 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.0148 X(o=-0.015,f=0) USER MOD ----------------------------------------------------------------- ATOM 41 N PRO A 3 28.530 2.993 4.767 1.00 0.00 N ATOM 42 CA PRO A 3 27.977 1.737 4.238 1.00 0.00 C ATOM 43 C PRO A 3 26.540 1.897 3.737 1.00 0.00 C ATOM 44 O PRO A 3 25.647 2.268 4.502 1.00 0.00 O ATOM 45 CB PRO A 3 28.013 0.781 5.437 1.00 0.00 C ATOM 46 CG PRO A 3 28.196 1.648 6.637 1.00 0.00 C ATOM 47 CD PRO A 3 28.954 2.855 6.169 1.00 0.00 C ATOM 0 HA PRO A 3 28.547 1.383 3.379 1.00 0.00 H new ATOM 0 HB2 PRO A 3 27.090 0.205 5.507 1.00 0.00 H new ATOM 0 HB3 PRO A 3 28.829 0.065 5.343 1.00 0.00 H new ATOM 0 HG2 PRO A 3 27.234 1.933 7.062 1.00 0.00 H new ATOM 0 HG3 PRO A 3 28.745 1.122 7.418 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.704 3.740 6.755 1.00 0.00 H new ATOM 0 HD3 PRO A 3 30.031 2.712 6.252 1.00 0.00 H new ATOM 55 N PRO A 4 26.298 1.618 2.441 1.00 0.00 N ATOM 56 CA PRO A 4 24.968 1.733 1.844 1.00 0.00 C ATOM 57 C PRO A 4 24.092 0.511 2.130 1.00 0.00 C ATOM 58 O PRO A 4 24.552 -0.630 2.044 1.00 0.00 O ATOM 59 CB PRO A 4 25.278 1.851 0.355 1.00 0.00 C ATOM 60 CG PRO A 4 26.528 1.058 0.166 1.00 0.00 C ATOM 61 CD PRO A 4 27.349 1.238 1.420 1.00 0.00 C ATOM 0 HA PRO A 4 24.400 2.573 2.244 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.463 1.457 -0.252 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.420 2.891 0.061 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.298 0.005 0.002 1.00 0.00 H new ATOM 0 HG3 PRO A 4 27.077 1.404 -0.709 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.874 0.324 1.697 1.00 0.00 H new ATOM 0 HD3 PRO A 4 28.104 2.016 1.304 1.00 0.00 H new ATOM 69 N SER A 5 22.828 0.767 2.480 1.00 0.00 N ATOM 70 CA SER A 5 21.860 -0.295 2.778 1.00 0.00 C ATOM 71 C SER A 5 21.782 -1.335 1.656 1.00 0.00 C ATOM 72 O SER A 5 21.872 -2.537 1.913 1.00 0.00 O ATOM 73 CB SER A 5 20.473 0.303 3.028 1.00 0.00 C ATOM 74 OG SER A 5 20.458 1.096 4.204 1.00 0.00 O ATOM 0 H SER A 5 22.448 1.710 2.565 1.00 0.00 H new ATOM 0 HA SER A 5 22.207 -0.803 3.678 1.00 0.00 H new ATOM 0 HB2 SER A 5 20.177 0.911 2.173 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.740 -0.499 3.118 1.00 0.00 H new ATOM 0 HG SER A 5 19.560 1.466 4.338 1.00 0.00 H new ATOM 80 N ASP A 6 21.610 -0.866 0.415 1.00 0.00 N ATOM 81 CA ASP A 6 21.419 -1.753 -0.739 1.00 0.00 C ATOM 82 C ASP A 6 22.492 -2.844 -0.789 1.00 0.00 C ATOM 83 O ASP A 6 23.609 -2.650 -0.309 1.00 0.00 O ATOM 84 CB ASP A 6 21.435 -0.949 -2.047 1.00 0.00 C ATOM 85 CG ASP A 6 20.194 -0.090 -2.227 1.00 0.00 C ATOM 86 OD1 ASP A 6 19.239 -0.254 -1.441 1.00 0.00 O ATOM 87 OD2 ASP A 6 20.179 0.744 -3.157 1.00 0.00 O1- ATOM 0 H ASP A 6 21.599 0.127 0.183 1.00 0.00 H new ATOM 0 HA ASP A 6 20.447 -2.233 -0.625 1.00 0.00 H new ATOM 0 HB2 ASP A 6 22.318 -0.311 -2.065 1.00 0.00 H new ATOM 0 HB3 ASP A 6 21.521 -1.636 -2.889 1.00 0.00 H new ATOM 105 N ALA A 8 23.863 -4.420 -3.598 1.00 0.00 N ATOM 106 CA ALA A 8 24.855 -4.221 -4.655 1.00 0.00 C ATOM 107 C ALA A 8 25.960 -3.256 -4.222 1.00 0.00 C ATOM 108 O ALA A 8 27.143 -3.608 -4.244 1.00 0.00 O ATOM 109 CB ALA A 8 24.182 -3.724 -5.928 1.00 0.00 C ATOM 0 HA ALA A 8 25.322 -5.186 -4.854 1.00 0.00 H new ATOM 0 HB1 ALA A 8 24.933 -3.581 -6.705 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.449 -4.458 -6.263 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.681 -2.777 -5.729 1.00 0.00 H new ATOM 115 N ALA A 9 25.573 -2.040 -3.830 1.00 0.00 N ATOM 116 CA ALA A 9 26.545 -0.999 -3.497 1.00 0.00 C ATOM 117 C ALA A 9 27.368 -1.377 -2.264 1.00 0.00 C ATOM 118 O ALA A 9 28.530 -0.984 -2.152 1.00 0.00 O ATOM 119 CB ALA A 9 25.854 0.339 -3.290 1.00 0.00 C ATOM 0 H ALA A 9 24.598 -1.754 -3.736 1.00 0.00 H new ATOM 0 HA ALA A 9 27.230 -0.906 -4.340 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.597 1.098 -3.043 1.00 0.00 H new ATOM 0 HB2 ALA A 9 25.333 0.625 -4.204 1.00 0.00 H new ATOM 0 HB3 ALA A 9 25.136 0.255 -2.474 1.00 0.00 H new ATOM 125 N TYR A 10 26.771 -2.150 -1.346 1.00 0.00 N ATOM 126 CA TYR A 10 27.466 -2.559 -0.124 1.00 0.00 C ATOM 127 C TYR A 10 28.721 -3.370 -0.463 1.00 0.00 C ATOM 128 O TYR A 10 29.728 -3.289 0.244 1.00 0.00 O ATOM 129 CB TYR A 10 26.541 -3.371 0.789 1.00 0.00 C ATOM 130 CG TYR A 10 27.077 -3.542 2.193 1.00 0.00 C ATOM 131 CD1 TYR A 10 27.067 -2.485 3.094 1.00 0.00 C ATOM 132 CD2 TYR A 10 27.598 -4.760 2.616 1.00 0.00 C ATOM 133 CE1 TYR A 10 27.559 -2.636 4.375 1.00 0.00 C ATOM 134 CE2 TYR A 10 28.091 -4.918 3.898 1.00 0.00 C ATOM 135 CZ TYR A 10 28.070 -3.853 4.771 1.00 0.00 C ATOM 136 OH TYR A 10 28.563 -4.007 6.049 1.00 0.00 O ATOM 0 H TYR A 10 25.817 -2.501 -1.428 1.00 0.00 H new ATOM 0 HA TYR A 10 27.766 -1.656 0.409 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.569 -2.880 0.837 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.380 -4.355 0.348 1.00 0.00 H new ATOM 0 HD1 TYR A 10 26.668 -1.529 2.787 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.618 -5.596 1.932 1.00 0.00 H new ATOM 0 HE1 TYR A 10 27.543 -1.804 5.064 1.00 0.00 H new ATOM 0 HE2 TYR A 10 28.490 -5.871 4.213 1.00 0.00 H new ATOM 0 HH TYR A 10 28.884 -4.925 6.167 1.00 0.00 H new ATOM 146 N ALA A 11 28.656 -4.144 -1.552 1.00 0.00 N ATOM 147 CA ALA A 11 29.779 -4.978 -1.975 1.00 0.00 C ATOM 148 C ALA A 11 30.955 -4.112 -2.421 1.00 0.00 C ATOM 149 O ALA A 11 32.073 -4.279 -1.932 1.00 0.00 O ATOM 150 CB ALA A 11 29.354 -5.921 -3.094 1.00 0.00 C ATOM 0 H ALA A 11 27.836 -4.208 -2.155 1.00 0.00 H new ATOM 0 HA ALA A 11 30.099 -5.578 -1.123 1.00 0.00 H new ATOM 0 HB1 ALA A 11 30.203 -6.534 -3.396 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.549 -6.565 -2.741 1.00 0.00 H new ATOM 0 HB3 ALA A 11 29.005 -5.339 -3.947 1.00 0.00 H new ATOM 156 N GLN A 12 30.689 -3.174 -3.338 1.00 0.00 N ATOM 157 CA GLN A 12 31.727 -2.266 -3.829 1.00 0.00 C ATOM 158 C GLN A 12 32.304 -1.452 -2.672 1.00 0.00 C ATOM 159 O GLN A 12 33.508 -1.190 -2.625 1.00 0.00 O ATOM 160 CB GLN A 12 31.162 -1.329 -4.902 1.00 0.00 C ATOM 161 CG GLN A 12 32.210 -0.806 -5.874 1.00 0.00 C ATOM 162 CD GLN A 12 32.708 0.582 -5.510 1.00 0.00 C ATOM 163 OE1 GLN A 12 32.059 1.583 -5.813 1.00 0.00 O ATOM 164 NE2 GLN A 12 33.865 0.649 -4.858 1.00 0.00 N ATOM 0 H GLN A 12 29.769 -3.026 -3.752 1.00 0.00 H new ATOM 0 HA GLN A 12 32.523 -2.862 -4.275 1.00 0.00 H new ATOM 0 HB2 GLN A 12 30.391 -1.857 -5.463 1.00 0.00 H new ATOM 0 HB3 GLN A 12 30.678 -0.483 -4.414 1.00 0.00 H new ATOM 0 HG2 GLN A 12 33.054 -1.496 -5.897 1.00 0.00 H new ATOM 0 HG3 GLN A 12 31.788 -0.784 -6.879 1.00 0.00 H new ATOM 0 HE21 GLN A 12 34.370 -0.206 -4.627 1.00 0.00 H new ATOM 0 HE22 GLN A 12 34.247 1.556 -4.589 1.00 0.00 H new ATOM 173 N TRP A 13 31.434 -1.075 -1.729 1.00 0.00 N ATOM 174 CA TRP A 13 31.842 -0.314 -0.551 1.00 0.00 C ATOM 175 C TRP A 13 32.961 -1.050 0.187 1.00 0.00 C ATOM 176 O TRP A 13 33.987 -0.460 0.517 1.00 0.00 O ATOM 177 CB TRP A 13 30.638 -0.106 0.373 1.00 0.00 C ATOM 178 CG TRP A 13 30.938 0.680 1.613 1.00 0.00 C ATOM 179 CD1 TRP A 13 31.075 2.034 1.722 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.130 0.150 2.928 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.345 2.376 3.026 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.385 1.237 3.785 1.00 0.00 C ATOM 183 CE3 TRP A 13 31.113 -1.138 3.460 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.620 1.071 5.148 1.00 0.00 C ATOM 185 CZ3 TRP A 13 31.346 -1.305 4.813 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.596 -0.205 5.643 1.00 0.00 C ATOM 0 H TRP A 13 30.437 -1.288 -1.763 1.00 0.00 H new ATOM 0 HA TRP A 13 32.217 0.660 -0.865 1.00 0.00 H new ATOM 0 HB2 TRP A 13 29.852 0.403 -0.184 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.244 -1.081 0.662 1.00 0.00 H new ATOM 0 HD1 TRP A 13 30.985 2.734 0.904 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.492 3.324 3.372 1.00 0.00 H new ATOM 0 HE3 TRP A 13 30.921 -1.991 2.826 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 31.814 1.917 5.790 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 31.335 -2.299 5.236 1.00 0.00 H new ATOM 0 HH2 TRP A 13 31.774 -0.367 6.696 1.00 0.00 H new ATOM 197 N LEU A 14 32.757 -2.353 0.415 1.00 0.00 N ATOM 198 CA LEU A 14 33.751 -3.190 1.089 1.00 0.00 C ATOM 199 C LEU A 14 35.054 -3.227 0.288 1.00 0.00 C ATOM 200 O LEU A 14 36.144 -3.148 0.853 1.00 0.00 O ATOM 201 CB LEU A 14 33.226 -4.621 1.260 1.00 0.00 C ATOM 202 CG LEU A 14 32.058 -4.794 2.235 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.476 -6.193 2.113 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.508 -4.531 3.666 1.00 0.00 C ATOM 0 H LEU A 14 31.909 -2.850 0.141 1.00 0.00 H new ATOM 0 HA LEU A 14 33.942 -2.756 2.071 1.00 0.00 H new ATOM 0 HB2 LEU A 14 32.916 -4.993 0.283 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.050 -5.252 1.595 1.00 0.00 H new ATOM 0 HG LEU A 14 31.286 -4.068 1.980 1.00 0.00 H new ATOM 0 HD11 LEU A 14 30.646 -6.304 2.811 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.118 -6.351 1.096 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.246 -6.929 2.345 1.00 0.00 H new ATOM 0 HD21 LEU A 14 31.663 -4.659 4.343 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.297 -5.233 3.934 1.00 0.00 H new ATOM 0 HD23 LEU A 14 32.886 -3.512 3.747 1.00 0.00 H new ATOM 216 N ALA A 15 34.921 -3.355 -1.038 1.00 0.00 N ATOM 217 CA ALA A 15 36.072 -3.410 -1.940 1.00 0.00 C ATOM 218 C ALA A 15 36.945 -2.156 -1.833 1.00 0.00 C ATOM 219 O ALA A 15 38.163 -2.228 -2.004 1.00 0.00 O ATOM 220 CB ALA A 15 35.601 -3.602 -3.377 1.00 0.00 C ATOM 0 H ALA A 15 34.019 -3.423 -1.510 1.00 0.00 H new ATOM 0 HA ALA A 15 36.684 -4.261 -1.641 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.465 -3.642 -4.041 1.00 0.00 H new ATOM 0 HB2 ALA A 15 35.040 -4.534 -3.455 1.00 0.00 H new ATOM 0 HB3 ALA A 15 34.961 -2.768 -3.664 1.00 0.00 H new ATOM 226 N ASP A 16 36.318 -1.010 -1.553 1.00 0.00 N ATOM 227 CA ASP A 16 37.044 0.255 -1.428 1.00 0.00 C ATOM 228 C ASP A 16 37.508 0.512 0.014 1.00 0.00 C ATOM 229 O ASP A 16 37.830 1.648 0.370 1.00 0.00 O ATOM 230 CB ASP A 16 36.158 1.410 -1.905 1.00 0.00 C ATOM 231 CG ASP A 16 36.884 2.347 -2.852 1.00 0.00 C ATOM 232 OD1 ASP A 16 37.692 3.170 -2.370 1.00 0.00 O ATOM 233 OD2 ASP A 16 36.644 2.259 -4.074 1.00 0.00 O1- ATOM 0 H ASP A 16 35.311 -0.933 -1.409 1.00 0.00 H new ATOM 0 HA ASP A 16 37.935 0.189 -2.053 1.00 0.00 H new ATOM 0 HB2 ASP A 16 35.277 1.006 -2.404 1.00 0.00 H new ATOM 0 HB3 ASP A 16 35.805 1.973 -1.041 1.00 0.00 H new