USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 96 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 LEU N :NH3+ 153:sc= -0.0362 (180deg=-0.44) USER MOD Single : A 3 GLN : amide:sc= -0.23 X(o=-0.23,f=-0.023) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= -0.0313 X(o=-0.031,f=-0.25) USER MOD Single : A 11 GLN : amide:sc= -0.0876 K(o=-0.088,f=-0.82) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 1.328 0.000 0.000 1.00 4.00 N ATOM 2 CA LEU A 1 2.094 0.000 -1.242 1.00 75.31 C ATOM 3 C LEU A 1 3.252 0.990 -1.168 1.00 73.45 C ATOM 4 O LEU A 1 3.116 2.080 -0.615 1.00 32.45 O ATOM 5 CB LEU A 1 1.186 0.346 -2.423 1.00 54.44 C ATOM 6 CG LEU A 1 0.317 1.594 -2.259 1.00 32.22 C ATOM 7 CD1 LEU A 1 0.548 2.561 -3.409 1.00 5.30 C ATOM 8 CD2 LEU A 1 -1.153 1.212 -2.169 1.00 34.42 C ATOM 0 H1 LEU A 1 0.348 -0.287 -0.197 1.00 4.00 H new ATOM 0 H2 LEU A 1 1.756 -0.668 0.672 1.00 4.00 H new ATOM 0 H3 LEU A 1 1.333 0.955 0.411 1.00 4.00 H new ATOM 0 HA LEU A 1 2.504 -0.999 -1.387 1.00 75.31 H new ATOM 0 HB2 LEU A 1 1.809 0.475 -3.308 1.00 54.44 H new ATOM 0 HB3 LEU A 1 0.532 -0.505 -2.614 1.00 54.44 H new ATOM 0 HG LEU A 1 0.601 2.091 -1.331 1.00 32.22 H new ATOM 0 HD11 LEU A 1 -0.079 3.442 -3.275 1.00 5.30 H new ATOM 0 HD12 LEU A 1 1.596 2.860 -3.428 1.00 5.30 H new ATOM 0 HD13 LEU A 1 0.293 2.074 -4.350 1.00 5.30 H new ATOM 0 HD21 LEU A 1 -1.756 2.112 -2.053 1.00 34.42 H new ATOM 0 HD22 LEU A 1 -1.450 0.691 -3.079 1.00 34.42 H new ATOM 0 HD23 LEU A 1 -1.307 0.558 -1.310 1.00 34.42 H new ATOM 20 N GLY A 2 4.391 0.602 -1.733 1.00 44.45 N ATOM 21 CA GLY A 2 5.556 1.468 -1.723 1.00 22.03 C ATOM 22 C GLY A 2 6.781 0.799 -2.314 1.00 22.11 C ATOM 23 O GLY A 2 7.090 -0.346 -1.985 1.00 12.04 O ATOM 0 H GLY A 2 4.528 -0.296 -2.197 1.00 44.45 H new ATOM 0 HA2 GLY A 2 5.335 2.376 -2.285 1.00 22.03 H new ATOM 0 HA3 GLY A 2 5.770 1.772 -0.698 1.00 22.03 H new ATOM 27 N GLN A 3 7.479 1.514 -3.190 1.00 43.11 N ATOM 28 CA GLN A 3 8.676 0.981 -3.830 1.00 30.30 C ATOM 29 C GLN A 3 9.934 1.612 -3.243 1.00 63.41 C ATOM 30 O GLN A 3 10.884 1.912 -3.966 1.00 54.23 O ATOM 31 CB GLN A 3 8.625 1.225 -5.339 1.00 71.01 C ATOM 32 CG GLN A 3 7.727 0.250 -6.083 1.00 71.12 C ATOM 33 CD GLN A 3 7.249 0.796 -7.415 1.00 25.44 C ATOM 34 OE1 GLN A 3 7.444 0.173 -8.459 1.00 55.42 O ATOM 35 NE2 GLN A 3 6.621 1.965 -7.384 1.00 74.22 N ATOM 0 H GLN A 3 7.237 2.464 -3.473 1.00 43.11 H new ATOM 0 HA GLN A 3 8.709 -0.092 -3.644 1.00 30.30 H new ATOM 0 HB2 GLN A 3 8.275 2.241 -5.523 1.00 71.01 H new ATOM 0 HB3 GLN A 3 9.635 1.157 -5.744 1.00 71.01 H new ATOM 0 HG2 GLN A 3 8.268 -0.682 -6.250 1.00 71.12 H new ATOM 0 HG3 GLN A 3 6.864 0.011 -5.462 1.00 71.12 H new ATOM 0 HE21 GLN A 3 6.482 2.446 -6.495 1.00 74.22 H new ATOM 0 HE22 GLN A 3 6.278 2.383 -8.249 1.00 74.22 H new ATOM 44 N GLN A 4 9.933 1.809 -1.929 1.00 5.42 N ATOM 45 CA GLN A 4 11.075 2.406 -1.246 1.00 23.12 C ATOM 46 C GLN A 4 12.093 1.340 -0.854 1.00 62.33 C ATOM 47 O GLN A 4 12.432 1.194 0.320 1.00 51.12 O ATOM 48 CB GLN A 4 10.612 3.167 -0.002 1.00 61.23 C ATOM 49 CG GLN A 4 9.813 2.314 0.970 1.00 5.13 C ATOM 50 CD GLN A 4 10.006 2.739 2.413 1.00 55.22 C ATOM 51 OE1 GLN A 4 10.009 3.930 2.726 1.00 53.10 O ATOM 52 NE2 GLN A 4 10.167 1.765 3.301 1.00 51.22 N ATOM 0 H GLN A 4 9.155 1.564 -1.316 1.00 5.42 H new ATOM 0 HA GLN A 4 11.553 3.104 -1.934 1.00 23.12 H new ATOM 0 HB2 GLN A 4 11.484 3.570 0.513 1.00 61.23 H new ATOM 0 HB3 GLN A 4 10.004 4.017 -0.311 1.00 61.23 H new ATOM 0 HG2 GLN A 4 8.755 2.374 0.716 1.00 5.13 H new ATOM 0 HG3 GLN A 4 10.108 1.271 0.860 1.00 5.13 H new ATOM 0 HE21 GLN A 4 10.158 0.791 2.997 1.00 51.22 H new ATOM 0 HE22 GLN A 4 10.300 1.991 4.287 1.00 51.22 H new ATOM 61 N GLN A 5 12.576 0.597 -1.845 1.00 41.44 N ATOM 62 CA GLN A 5 13.555 -0.456 -1.603 1.00 74.22 C ATOM 63 C GLN A 5 14.708 -0.367 -2.597 1.00 73.23 C ATOM 64 O GLN A 5 14.862 -1.208 -3.483 1.00 24.52 O ATOM 65 CB GLN A 5 12.889 -1.830 -1.697 1.00 65.42 C ATOM 66 CG GLN A 5 13.625 -2.916 -0.928 1.00 33.01 C ATOM 67 CD GLN A 5 13.263 -2.935 0.544 1.00 2.23 C ATOM 68 OE1 GLN A 5 12.124 -3.223 0.912 1.00 52.20 O ATOM 69 NE2 GLN A 5 14.234 -2.627 1.396 1.00 31.35 N ATOM 0 H GLN A 5 12.305 0.705 -2.822 1.00 41.44 H new ATOM 0 HA GLN A 5 13.956 -0.322 -0.598 1.00 74.22 H new ATOM 0 HB2 GLN A 5 11.869 -1.757 -1.320 1.00 65.42 H new ATOM 0 HB3 GLN A 5 12.821 -2.121 -2.745 1.00 65.42 H new ATOM 0 HG2 GLN A 5 13.395 -3.887 -1.367 1.00 33.01 H new ATOM 0 HG3 GLN A 5 14.699 -2.765 -1.032 1.00 33.01 H new ATOM 0 HE21 GLN A 5 15.164 -2.395 1.047 1.00 31.35 H new ATOM 0 HE22 GLN A 5 14.050 -2.623 2.399 1.00 31.35 H new ATOM 78 N PRO A 6 15.537 0.676 -2.450 1.00 45.30 N ATOM 79 CA PRO A 6 16.691 0.900 -3.326 1.00 44.01 C ATOM 80 C PRO A 6 17.793 -0.132 -3.109 1.00 12.12 C ATOM 81 O PRO A 6 17.794 -0.851 -2.111 1.00 31.55 O ATOM 82 CB PRO A 6 17.178 2.294 -2.923 1.00 12.31 C ATOM 83 CG PRO A 6 16.714 2.466 -1.518 1.00 22.55 C ATOM 84 CD PRO A 6 15.413 1.718 -1.417 1.00 24.15 C ATOM 0 HA PRO A 6 16.425 0.815 -4.380 1.00 44.01 H new ATOM 0 HB2 PRO A 6 18.263 2.370 -2.994 1.00 12.31 H new ATOM 0 HB3 PRO A 6 16.762 3.062 -3.574 1.00 12.31 H new ATOM 0 HG2 PRO A 6 17.447 2.071 -0.814 1.00 22.55 H new ATOM 0 HG3 PRO A 6 16.577 3.521 -1.278 1.00 22.55 H new ATOM 0 HD2 PRO A 6 15.274 1.286 -0.426 1.00 24.15 H new ATOM 0 HD3 PRO A 6 14.559 2.370 -1.604 1.00 24.15 H new ATOM 92 N ALA A 7 18.729 -0.198 -4.050 1.00 21.23 N ATOM 93 CA ALA A 7 19.837 -1.141 -3.959 1.00 45.53 C ATOM 94 C ALA A 7 21.179 -0.422 -4.065 1.00 75.40 C ATOM 95 O ALA A 7 21.892 -0.532 -5.062 1.00 71.34 O ATOM 96 CB ALA A 7 19.718 -2.202 -5.043 1.00 51.42 C ATOM 0 H ALA A 7 18.742 0.390 -4.883 1.00 21.23 H new ATOM 0 HA ALA A 7 19.790 -1.627 -2.984 1.00 45.53 H new ATOM 0 HB1 ALA A 7 20.552 -2.899 -4.963 1.00 51.42 H new ATOM 0 HB2 ALA A 7 18.780 -2.743 -4.921 1.00 51.42 H new ATOM 0 HB3 ALA A 7 19.737 -1.725 -6.023 1.00 51.42 H new ATOM 102 N PRO A 8 21.531 0.332 -3.013 1.00 64.34 N ATOM 103 CA PRO A 8 22.789 1.083 -2.965 1.00 22.05 C ATOM 104 C PRO A 8 24.005 0.171 -2.843 1.00 30.32 C ATOM 105 O PRO A 8 23.889 -1.025 -2.572 1.00 45.22 O ATOM 106 CB PRO A 8 22.639 1.945 -1.708 1.00 62.42 C ATOM 107 CG PRO A 8 21.678 1.198 -0.849 1.00 64.51 C ATOM 108 CD PRO A 8 20.730 0.509 -1.791 1.00 31.42 C ATOM 0 HA PRO A 8 22.956 1.658 -3.876 1.00 22.05 H new ATOM 0 HB2 PRO A 8 23.596 2.081 -1.205 1.00 62.42 H new ATOM 0 HB3 PRO A 8 22.263 2.938 -1.952 1.00 62.42 H new ATOM 0 HG2 PRO A 8 22.197 0.475 -0.220 1.00 64.51 H new ATOM 0 HG3 PRO A 8 21.143 1.874 -0.182 1.00 64.51 H new ATOM 0 HD2 PRO A 8 20.390 -0.447 -1.391 1.00 31.42 H new ATOM 0 HD3 PRO A 8 19.841 1.111 -1.977 1.00 31.42 H new ATOM 116 N PRO A 9 25.200 0.745 -3.046 1.00 53.34 N ATOM 117 CA PRO A 9 26.460 0.002 -2.963 1.00 63.44 C ATOM 118 C PRO A 9 26.795 -0.415 -1.535 1.00 75.22 C ATOM 119 O PRO A 9 26.571 0.341 -0.591 1.00 2.34 O ATOM 120 CB PRO A 9 27.496 1.000 -3.485 1.00 43.24 C ATOM 121 CG PRO A 9 26.898 2.339 -3.222 1.00 62.01 C ATOM 122 CD PRO A 9 25.412 2.165 -3.373 1.00 2.53 C ATOM 0 HA PRO A 9 26.421 -0.929 -3.529 1.00 63.44 H new ATOM 0 HB2 PRO A 9 28.450 0.885 -2.971 1.00 43.24 H new ATOM 0 HB3 PRO A 9 27.686 0.853 -4.548 1.00 43.24 H new ATOM 0 HG2 PRO A 9 27.150 2.689 -2.221 1.00 62.01 H new ATOM 0 HG3 PRO A 9 27.278 3.081 -3.925 1.00 62.01 H new ATOM 0 HD2 PRO A 9 24.860 2.819 -2.698 1.00 2.53 H new ATOM 0 HD3 PRO A 9 25.081 2.398 -4.385 1.00 2.53 H new ATOM 130 N GLN A 10 27.331 -1.622 -1.386 1.00 72.20 N ATOM 131 CA GLN A 10 27.695 -2.138 -0.072 1.00 63.40 C ATOM 132 C GLN A 10 28.757 -1.261 0.582 1.00 10.44 C ATOM 133 O GLN A 10 29.534 -0.596 -0.103 1.00 14.24 O ATOM 134 CB GLN A 10 28.206 -3.576 -0.189 1.00 41.51 C ATOM 135 CG GLN A 10 27.392 -4.578 0.613 1.00 2.25 C ATOM 136 CD GLN A 10 28.053 -4.948 1.927 1.00 52.41 C ATOM 137 OE1 GLN A 10 29.232 -5.300 1.964 1.00 1.14 O ATOM 138 NE2 GLN A 10 27.294 -4.869 3.014 1.00 23.10 N ATOM 0 H GLN A 10 27.523 -2.260 -2.158 1.00 72.20 H new ATOM 0 HA GLN A 10 26.803 -2.126 0.555 1.00 63.40 H new ATOM 0 HB2 GLN A 10 28.198 -3.871 -1.238 1.00 41.51 H new ATOM 0 HB3 GLN A 10 29.243 -3.613 0.145 1.00 41.51 H new ATOM 0 HG2 GLN A 10 26.404 -4.162 0.812 1.00 2.25 H new ATOM 0 HG3 GLN A 10 27.244 -5.479 0.018 1.00 2.25 H new ATOM 0 HE21 GLN A 10 26.321 -4.572 2.936 1.00 23.10 H new ATOM 0 HE22 GLN A 10 27.684 -5.105 3.927 1.00 23.10 H new ATOM 147 N GLN A 11 28.783 -1.264 1.911 1.00 5.23 N ATOM 148 CA GLN A 11 29.750 -0.466 2.657 1.00 34.44 C ATOM 149 C GLN A 11 29.683 0.999 2.241 1.00 13.45 C ATOM 150 O GLN A 11 30.597 1.534 1.614 1.00 1.33 O ATOM 151 CB GLN A 11 31.164 -1.006 2.440 1.00 23.34 C ATOM 152 CG GLN A 11 31.421 -2.336 3.131 1.00 34.01 C ATOM 153 CD GLN A 11 32.096 -3.345 2.223 1.00 1.31 C ATOM 154 OE1 GLN A 11 31.768 -3.451 1.041 1.00 15.01 O ATOM 155 NE2 GLN A 11 33.047 -4.092 2.772 1.00 74.33 N ATOM 0 H GLN A 11 28.147 -1.809 2.493 1.00 5.23 H new ATOM 0 HA GLN A 11 29.501 -0.536 3.716 1.00 34.44 H new ATOM 0 HB2 GLN A 11 31.339 -1.122 1.370 1.00 23.34 H new ATOM 0 HB3 GLN A 11 31.884 -0.272 2.803 1.00 23.34 H new ATOM 0 HG2 GLN A 11 32.044 -2.170 4.010 1.00 34.01 H new ATOM 0 HG3 GLN A 11 30.475 -2.746 3.484 1.00 34.01 H new ATOM 0 HE21 GLN A 11 33.287 -3.970 3.756 1.00 74.33 H new ATOM 0 HE22 GLN A 11 33.538 -4.787 2.210 1.00 74.33 H new ATOM 164 N PRO A 12 28.574 1.666 2.597 1.00 25.14 N ATOM 165 CA PRO A 12 28.362 3.079 2.271 1.00 12.25 C ATOM 166 C PRO A 12 29.287 4.001 3.058 1.00 2.21 C ATOM 167 O PRO A 12 28.927 4.491 4.129 1.00 45.43 O ATOM 168 CB PRO A 12 26.903 3.319 2.669 1.00 3.42 C ATOM 169 CG PRO A 12 26.622 2.296 3.714 1.00 22.43 C ATOM 170 CD PRO A 12 27.444 1.091 3.346 1.00 1.41 C ATOM 0 HA PRO A 12 28.574 3.292 1.223 1.00 12.25 H new ATOM 0 HB2 PRO A 12 26.759 4.328 3.054 1.00 3.42 H new ATOM 0 HB3 PRO A 12 26.236 3.206 1.815 1.00 3.42 H new ATOM 0 HG2 PRO A 12 26.892 2.665 4.704 1.00 22.43 H new ATOM 0 HG3 PRO A 12 25.561 2.050 3.744 1.00 22.43 H new ATOM 0 HD2 PRO A 12 27.781 0.549 4.230 1.00 1.41 H new ATOM 0 HD3 PRO A 12 26.876 0.387 2.738 1.00 1.41 H new ATOM 178 N TYR A 13 30.479 4.234 2.521 1.00 65.43 N ATOM 179 CA TYR A 13 31.457 5.096 3.174 1.00 64.42 C ATOM 180 C TYR A 13 31.618 6.409 2.415 1.00 3.40 C ATOM 181 O TYR A 13 32.726 6.925 2.275 1.00 61.30 O ATOM 182 CB TYR A 13 32.808 4.384 3.276 1.00 14.32 C ATOM 183 CG TYR A 13 33.594 4.753 4.514 1.00 34.53 C ATOM 184 CD1 TYR A 13 33.383 4.090 5.717 1.00 33.13 C ATOM 185 CD2 TYR A 13 34.546 5.763 4.481 1.00 2.35 C ATOM 186 CE1 TYR A 13 34.098 4.423 6.851 1.00 11.33 C ATOM 187 CE2 TYR A 13 35.267 6.102 5.610 1.00 1.30 C ATOM 188 CZ TYR A 13 35.039 5.430 6.792 1.00 22.35 C ATOM 189 OH TYR A 13 35.754 5.765 7.919 1.00 3.53 O ATOM 0 H TYR A 13 30.792 3.838 1.635 1.00 65.43 H new ATOM 0 HA TYR A 13 31.094 5.319 4.177 1.00 64.42 H new ATOM 0 HB2 TYR A 13 32.643 3.307 3.268 1.00 14.32 H new ATOM 0 HB3 TYR A 13 33.402 4.622 2.394 1.00 14.32 H new ATOM 0 HD1 TYR A 13 32.647 3.301 5.766 1.00 33.13 H new ATOM 0 HD2 TYR A 13 34.726 6.293 3.557 1.00 2.35 H new ATOM 0 HE1 TYR A 13 33.921 3.898 7.778 1.00 11.33 H new ATOM 0 HE2 TYR A 13 36.005 6.889 5.567 1.00 1.30 H new ATOM 0 HH TYR A 13 36.376 6.492 7.708 1.00 3.53 H new TER 199 TYR A 13