USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 111 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.151 X(o=-0.15,f=-0.5) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.733 8.190 1.857 1.00 0.00 N ATOM 2 CA GLU A 1 2.482 6.991 1.400 1.00 0.00 C ATOM 3 C GLU A 1 3.962 7.096 1.756 1.00 0.00 C ATOM 4 O GLU A 1 4.580 8.146 1.581 1.00 0.00 O ATOM 5 CB GLU A 1 2.311 6.858 -0.114 1.00 0.00 C ATOM 6 CG GLU A 1 2.945 5.603 -0.691 1.00 0.00 C ATOM 7 CD GLU A 1 2.083 4.949 -1.753 1.00 0.00 C ATOM 8 OE1 GLU A 1 1.137 4.222 -1.385 1.00 0.00 O ATOM 9 OE2 GLU A 1 2.355 5.164 -2.953 1.00 0.00 O ATOM 0 H1 GLU A 1 0.730 8.091 1.601 1.00 0.00 H new ATOM 0 H2 GLU A 1 1.820 8.281 2.889 1.00 0.00 H new ATOM 0 H3 GLU A 1 2.124 9.039 1.400 1.00 0.00 H new ATOM 0 HA GLU A 1 2.086 6.108 1.902 1.00 0.00 H new ATOM 0 HB2 GLU A 1 1.247 6.860 -0.352 1.00 0.00 H new ATOM 0 HB3 GLU A 1 2.748 7.731 -0.598 1.00 0.00 H new ATOM 0 HG2 GLU A 1 3.915 5.855 -1.120 1.00 0.00 H new ATOM 0 HG3 GLU A 1 3.128 4.890 0.113 1.00 0.00 H new ATOM 18 N LEU A 2 4.524 6.001 2.256 1.00 0.00 N ATOM 19 CA LEU A 2 5.931 5.967 2.638 1.00 0.00 C ATOM 20 C LEU A 2 6.330 4.577 3.122 1.00 0.00 C ATOM 21 O LEU A 2 7.423 4.095 2.825 1.00 0.00 O ATOM 22 CB LEU A 2 6.212 7.000 3.731 1.00 0.00 C ATOM 23 CG LEU A 2 7.605 7.632 3.682 1.00 0.00 C ATOM 24 CD1 LEU A 2 7.548 9.085 4.128 1.00 0.00 C ATOM 25 CD2 LEU A 2 8.577 6.845 4.546 1.00 0.00 C ATOM 0 H LEU A 2 4.026 5.124 2.406 1.00 0.00 H new ATOM 0 HA LEU A 2 6.525 6.211 1.757 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.467 7.793 3.661 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.080 6.524 4.702 1.00 0.00 H new ATOM 0 HG LEU A 2 7.960 7.604 2.652 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.548 9.518 4.087 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.884 9.642 3.468 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.172 9.137 5.150 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.563 7.308 4.499 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.226 6.842 5.578 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.640 5.820 4.181 1.00 0.00 H new ATOM 37 N LEU A 3 5.437 3.938 3.870 1.00 0.00 N ATOM 38 CA LEU A 3 5.695 2.603 4.395 1.00 0.00 C ATOM 39 C LEU A 3 5.959 1.615 3.264 1.00 0.00 C ATOM 40 O LEU A 3 5.662 1.893 2.102 1.00 0.00 O ATOM 41 CB LEU A 3 4.512 2.126 5.240 1.00 0.00 C ATOM 42 CG LEU A 3 4.231 2.959 6.491 1.00 0.00 C ATOM 43 CD1 LEU A 3 2.905 2.554 7.116 1.00 0.00 C ATOM 44 CD2 LEU A 3 5.364 2.809 7.495 1.00 0.00 C ATOM 0 H LEU A 3 4.528 4.323 4.126 1.00 0.00 H new ATOM 0 HA LEU A 3 6.584 2.653 5.024 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.618 2.122 4.616 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.694 1.095 5.542 1.00 0.00 H new ATOM 0 HG LEU A 3 4.166 4.007 6.200 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.722 3.158 8.005 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.101 2.713 6.398 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.940 1.501 7.394 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.148 3.408 8.379 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.460 1.762 7.781 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.297 3.149 7.045 1.00 0.00 H new ATOM 56 N GLU A 4 6.518 0.461 3.611 1.00 0.00 N ATOM 57 CA GLU A 4 6.823 -0.568 2.624 1.00 0.00 C ATOM 58 C GLU A 4 5.602 -1.441 2.346 1.00 0.00 C ATOM 59 O GLU A 4 5.483 -2.034 1.274 1.00 0.00 O ATOM 60 CB GLU A 4 7.986 -1.437 3.105 1.00 0.00 C ATOM 61 CG GLU A 4 8.484 -2.420 2.058 1.00 0.00 C ATOM 62 CD GLU A 4 9.794 -1.987 1.428 1.00 0.00 C ATOM 63 OE1 GLU A 4 10.830 -2.031 2.124 1.00 0.00 O ATOM 64 OE2 GLU A 4 9.783 -1.603 0.240 1.00 0.00 O ATOM 0 H GLU A 4 6.769 0.215 4.568 1.00 0.00 H new ATOM 0 HA GLU A 4 7.108 -0.070 1.697 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.811 -0.791 3.407 1.00 0.00 H new ATOM 0 HB3 GLU A 4 7.674 -1.990 3.991 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.612 -3.400 2.517 1.00 0.00 H new ATOM 0 HG3 GLU A 4 7.729 -2.529 1.279 1.00 0.00 H new ATOM 71 N LEU A 5 4.697 -1.518 3.318 1.00 0.00 N ATOM 72 CA LEU A 5 3.488 -2.322 3.172 1.00 0.00 C ATOM 73 C LEU A 5 2.362 -1.531 2.506 1.00 0.00 C ATOM 74 O LEU A 5 1.222 -1.992 2.447 1.00 0.00 O ATOM 75 CB LEU A 5 3.025 -2.834 4.534 1.00 0.00 C ATOM 76 CG LEU A 5 2.885 -1.747 5.592 1.00 0.00 C ATOM 77 CD1 LEU A 5 1.439 -1.619 6.048 1.00 0.00 C ATOM 78 CD2 LEU A 5 3.800 -2.025 6.776 1.00 0.00 C ATOM 0 H LEU A 5 4.778 -1.035 4.213 1.00 0.00 H new ATOM 0 HA LEU A 5 3.732 -3.168 2.530 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.065 -3.336 4.414 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.733 -3.582 4.889 1.00 0.00 H new ATOM 0 HG LEU A 5 3.185 -0.799 5.145 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.364 -0.837 6.803 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.810 -1.362 5.196 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.106 -2.566 6.472 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.683 -1.236 7.519 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.537 -2.985 7.221 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.835 -2.054 6.437 1.00 0.00 H new ATOM 90 N ASP A 6 2.685 -0.343 2.002 1.00 0.00 N ATOM 91 CA ASP A 6 1.694 0.500 1.341 1.00 0.00 C ATOM 92 C ASP A 6 1.577 0.158 -0.143 1.00 0.00 C ATOM 93 O ASP A 6 0.669 0.629 -0.827 1.00 0.00 O ATOM 94 CB ASP A 6 2.055 1.977 1.510 1.00 0.00 C ATOM 95 CG ASP A 6 1.515 2.560 2.801 1.00 0.00 C ATOM 96 OD1 ASP A 6 1.212 1.776 3.726 1.00 0.00 O ATOM 97 OD2 ASP A 6 1.395 3.800 2.888 1.00 0.00 O ATOM 0 H ASP A 6 3.623 0.057 2.039 1.00 0.00 H new ATOM 0 HA ASP A 6 0.729 0.311 1.811 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.139 2.088 1.490 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.661 2.543 0.666 1.00 0.00 H new ATOM 102 N LYS A 7 2.500 -0.661 -0.635 1.00 0.00 N ATOM 103 CA LYS A 7 2.498 -1.062 -2.036 1.00 0.00 C ATOM 104 C LYS A 7 1.302 -1.948 -2.357 1.00 0.00 C ATOM 105 O LYS A 7 0.878 -2.048 -3.508 1.00 0.00 O ATOM 106 CB LYS A 7 3.796 -1.793 -2.375 1.00 0.00 C ATOM 107 CG LYS A 7 4.254 -1.574 -3.805 1.00 0.00 C ATOM 108 CD LYS A 7 5.758 -1.372 -3.886 1.00 0.00 C ATOM 109 CE LYS A 7 6.246 -1.393 -5.326 1.00 0.00 C ATOM 110 NZ LYS A 7 7.395 -0.469 -5.536 1.00 0.00 N ATOM 0 H LYS A 7 3.260 -1.060 -0.083 1.00 0.00 H new ATOM 0 HA LYS A 7 2.423 -0.160 -2.643 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.580 -1.460 -1.695 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.658 -2.861 -2.205 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.968 -2.431 -4.415 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.746 -0.704 -4.221 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.024 -0.421 -3.424 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.262 -2.154 -3.318 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.542 -2.407 -5.594 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.429 -1.113 -5.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.698 -0.512 -6.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.106 0.503 -5.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.184 -0.751 -4.921 1.00 0.00 H new ATOM 124 N TRP A 8 0.765 -2.585 -1.330 1.00 0.00 N ATOM 125 CA TRP A 8 -0.387 -3.467 -1.489 1.00 0.00 C ATOM 126 C TRP A 8 -1.696 -2.675 -1.497 1.00 0.00 C ATOM 127 O TRP A 8 -2.773 -3.247 -1.665 1.00 0.00 O ATOM 128 CB TRP A 8 -0.413 -4.508 -0.367 1.00 0.00 C ATOM 129 CG TRP A 8 0.049 -5.865 -0.805 1.00 0.00 C ATOM 130 CD1 TRP A 8 -0.717 -6.987 -0.938 1.00 0.00 C ATOM 131 CD2 TRP A 8 1.382 -6.243 -1.165 1.00 0.00 C ATOM 132 NE1 TRP A 8 0.059 -8.040 -1.360 1.00 0.00 N ATOM 133 CE2 TRP A 8 1.351 -7.608 -1.506 1.00 0.00 C ATOM 134 CE3 TRP A 8 2.600 -5.559 -1.233 1.00 0.00 C ATOM 135 CZ2 TRP A 8 2.490 -8.301 -1.909 1.00 0.00 C ATOM 136 CZ3 TRP A 8 3.729 -6.249 -1.632 1.00 0.00 C ATOM 137 CH2 TRP A 8 3.668 -7.607 -1.966 1.00 0.00 C ATOM 0 H TRP A 8 1.108 -2.510 -0.372 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.291 -3.974 -2.449 1.00 0.00 H new ATOM 0 HB2 TRP A 8 0.218 -4.164 0.453 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -1.428 -4.586 0.023 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -1.777 -7.040 -0.741 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -0.273 -8.988 -1.536 1.00 0.00 H new ATOM 0 HE3 TRP A 8 2.657 -4.511 -0.978 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 2.445 -9.349 -2.167 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 4.675 -5.731 -1.687 1.00 0.00 H new ATOM 0 HH2 TRP A 8 4.568 -8.117 -2.275 1.00 0.00 H new ATOM 148 N ALA A 9 -1.599 -1.360 -1.314 1.00 0.00 N ATOM 149 CA ALA A 9 -2.777 -0.502 -1.302 1.00 0.00 C ATOM 150 C ALA A 9 -3.189 -0.102 -2.717 1.00 0.00 C ATOM 151 O ALA A 9 -4.333 0.284 -2.952 1.00 0.00 O ATOM 152 CB ALA A 9 -2.517 0.736 -0.457 1.00 0.00 C ATOM 0 H ALA A 9 -0.717 -0.868 -1.172 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.599 -1.066 -0.862 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.404 1.369 -0.456 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.284 0.437 0.565 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -1.676 1.291 -0.873 1.00 0.00 H new ATOM 158 N SER A 10 -2.251 -0.196 -3.655 1.00 0.00 N ATOM 159 CA SER A 10 -2.522 0.159 -5.044 1.00 0.00 C ATOM 160 C SER A 10 -3.523 -0.803 -5.679 1.00 0.00 C ATOM 161 O SER A 10 -4.075 -0.524 -6.744 1.00 0.00 O ATOM 162 CB SER A 10 -1.224 0.170 -5.853 1.00 0.00 C ATOM 163 OG SER A 10 -0.677 1.476 -5.923 1.00 0.00 O ATOM 0 H SER A 10 -1.298 -0.514 -3.479 1.00 0.00 H new ATOM 0 HA SER A 10 -2.959 1.158 -5.052 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.501 -0.506 -5.396 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.416 -0.202 -6.860 1.00 0.00 H new ATOM 0 HG SER A 10 0.153 1.456 -6.444 1.00 0.00 H new ATOM 169 N LEU A 11 -3.755 -1.934 -5.022 1.00 0.00 N ATOM 170 CA LEU A 11 -4.692 -2.933 -5.527 1.00 0.00 C ATOM 171 C LEU A 11 -6.117 -2.639 -5.064 1.00 0.00 C ATOM 172 O LEU A 11 -7.052 -3.361 -5.411 1.00 0.00 O ATOM 173 CB LEU A 11 -4.277 -4.335 -5.071 1.00 0.00 C ATOM 174 CG LEU A 11 -2.769 -4.558 -4.939 1.00 0.00 C ATOM 175 CD1 LEU A 11 -2.481 -5.949 -4.395 1.00 0.00 C ATOM 176 CD2 LEU A 11 -2.081 -4.354 -6.280 1.00 0.00 C ATOM 0 H LEU A 11 -3.308 -2.183 -4.139 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.669 -2.889 -6.616 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.744 -4.539 -4.107 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.675 -5.062 -5.779 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.372 -3.826 -4.235 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.404 -6.090 -4.308 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.942 -6.058 -3.413 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.891 -6.697 -5.074 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.009 -4.517 -6.167 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.481 -5.062 -7.006 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.259 -3.337 -6.629 1.00 0.00 H new ATOM 188 N TRP A 12 -6.278 -1.578 -4.280 1.00 0.00 N ATOM 189 CA TRP A 12 -7.590 -1.193 -3.773 1.00 0.00 C ATOM 190 C TRP A 12 -7.703 0.324 -3.655 1.00 0.00 C ATOM 191 O TRP A 12 -8.395 0.838 -2.777 1.00 0.00 O ATOM 192 CB TRP A 12 -7.845 -1.846 -2.412 1.00 0.00 C ATOM 193 CG TRP A 12 -9.158 -2.564 -2.332 1.00 0.00 C ATOM 194 CD1 TRP A 12 -9.435 -3.686 -1.605 1.00 0.00 C ATOM 195 CD2 TRP A 12 -10.372 -2.211 -3.005 1.00 0.00 C ATOM 196 NE1 TRP A 12 -10.747 -4.052 -1.784 1.00 0.00 N ATOM 197 CE2 TRP A 12 -11.343 -3.162 -2.639 1.00 0.00 C ATOM 198 CE3 TRP A 12 -10.733 -1.182 -3.880 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -12.650 -3.114 -3.118 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -12.030 -1.136 -4.355 1.00 0.00 C ATOM 201 CH2 TRP A 12 -12.975 -2.096 -3.973 1.00 0.00 C ATOM 0 H TRP A 12 -5.516 -0.969 -3.982 1.00 0.00 H new ATOM 0 HA TRP A 12 -8.343 -1.540 -4.480 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -7.041 -2.550 -2.199 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.811 -1.080 -1.638 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -8.726 -4.209 -0.980 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -11.203 -4.855 -1.351 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -10.011 -0.436 -4.179 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -13.381 -3.853 -2.825 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -12.320 -0.346 -5.032 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -13.981 -2.032 -4.361 1.00 0.00 H new ATOM 212 N ASN A 13 -7.018 1.033 -4.545 1.00 0.00 N ATOM 213 CA ASN A 13 -7.040 2.492 -4.541 1.00 0.00 C ATOM 214 C ASN A 13 -7.607 3.030 -5.851 1.00 0.00 C ATOM 215 O ASN A 13 -7.973 4.224 -5.890 1.00 0.00 O ATOM 216 CB ASN A 13 -5.631 3.043 -4.317 1.00 0.00 C ATOM 217 CG ASN A 13 -5.612 4.556 -4.212 1.00 0.00 C ATOM 218 OD1 ASN A 13 -5.503 5.258 -5.217 1.00 0.00 O ATOM 219 ND2 ASN A 13 -5.716 5.065 -2.990 1.00 0.00 N ATOM 220 OXT ASN A 13 -7.680 2.254 -6.827 1.00 0.00 O ATOM 0 H ASN A 13 -6.441 0.622 -5.278 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.684 2.819 -3.725 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -5.216 2.613 -3.405 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.987 2.730 -5.139 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.707 6.076 -2.856 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.805 4.445 -2.185 1.00 0.00 H new TER 227 ASN A 13