USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, 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 Single : A 1 TRP N :NH3+ -172:sc= -3.88! (180deg=-4.24!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 72:sc= 0.0814 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.0759 X(o=-0.076,f=0) USER MOD Single : A 10 LYS NZ :NH3+ -96:sc= -0.238 (180deg=-1.03) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.477 -0.053 0.086 1.00 64.23 N ATOM 2 CA TRP A 1 2.246 -0.035 -1.154 1.00 22.43 C ATOM 3 C TRP A 1 3.421 -1.004 -1.079 1.00 61.33 C ATOM 4 O TRP A 1 3.321 -2.072 -0.475 1.00 70.43 O ATOM 5 CB TRP A 1 2.753 1.378 -1.444 1.00 13.45 C ATOM 6 CG TRP A 1 3.736 1.877 -0.428 1.00 60.02 C ATOM 7 CD1 TRP A 1 5.080 2.046 -0.603 1.00 31.21 C ATOM 8 CD2 TRP A 1 3.452 2.269 0.919 1.00 1.12 C ATOM 9 NE1 TRP A 1 5.649 2.519 0.555 1.00 54.31 N ATOM 10 CE2 TRP A 1 4.671 2.666 1.503 1.00 21.53 C ATOM 11 CE3 TRP A 1 2.287 2.326 1.688 1.00 31.04 C ATOM 12 CZ2 TRP A 1 4.755 3.110 2.820 1.00 44.51 C ATOM 13 CZ3 TRP A 1 2.372 2.767 2.995 1.00 2.51 C ATOM 14 CH2 TRP A 1 3.599 3.156 3.550 1.00 31.20 C ATOM 0 H1 TRP A 1 0.610 0.508 -0.035 1.00 64.23 H new ATOM 0 H2 TRP A 1 1.225 -1.033 0.324 1.00 64.23 H new ATOM 0 H3 TRP A 1 2.048 0.354 0.854 1.00 64.23 H new ATOM 0 HA TRP A 1 1.589 -0.351 -1.964 1.00 22.43 H new ATOM 0 HB2 TRP A 1 3.220 1.394 -2.429 1.00 13.45 H new ATOM 0 HB3 TRP A 1 1.904 2.060 -1.483 1.00 13.45 H new ATOM 0 HD1 TRP A 1 5.617 1.838 -1.517 1.00 31.21 H new ATOM 0 HE1 TRP A 1 6.639 2.727 0.687 1.00 54.31 H new ATOM 0 HE3 TRP A 1 1.337 2.031 1.268 1.00 31.04 H new ATOM 0 HZ2 TRP A 1 5.700 3.408 3.250 1.00 44.51 H new ATOM 0 HZ3 TRP A 1 1.478 2.813 3.599 1.00 2.51 H new ATOM 0 HH2 TRP A 1 3.632 3.499 4.574 1.00 31.20 H new ATOM 25 N LYS A 2 4.535 -0.625 -1.697 1.00 31.42 N ATOM 26 CA LYS A 2 5.731 -1.460 -1.700 1.00 14.23 C ATOM 27 C LYS A 2 6.133 -1.839 -0.278 1.00 32.00 C ATOM 28 O LYS A 2 6.623 -2.942 -0.034 1.00 23.30 O ATOM 29 CB LYS A 2 6.885 -0.730 -2.390 1.00 61.32 C ATOM 30 CG LYS A 2 8.090 -0.510 -1.492 1.00 33.13 C ATOM 31 CD LYS A 2 8.005 0.820 -0.762 1.00 45.22 C ATOM 32 CE LYS A 2 9.330 1.182 -0.108 1.00 21.22 C ATOM 33 NZ LYS A 2 9.817 2.520 -0.544 1.00 64.44 N ATOM 0 H LYS A 2 4.634 0.255 -2.202 1.00 31.42 H new ATOM 0 HA LYS A 2 5.505 -2.373 -2.251 1.00 14.23 H new ATOM 0 HB2 LYS A 2 7.194 -1.302 -3.265 1.00 61.32 H new ATOM 0 HB3 LYS A 2 6.530 0.236 -2.750 1.00 61.32 H new ATOM 0 HG2 LYS A 2 8.157 -1.321 -0.767 1.00 33.13 H new ATOM 0 HG3 LYS A 2 9.001 -0.541 -2.090 1.00 33.13 H new ATOM 0 HD2 LYS A 2 7.718 1.604 -1.463 1.00 45.22 H new ATOM 0 HD3 LYS A 2 7.225 0.770 -0.003 1.00 45.22 H new ATOM 0 HE2 LYS A 2 9.214 1.173 0.976 1.00 21.22 H new ATOM 0 HE3 LYS A 2 10.075 0.426 -0.355 1.00 21.22 H new ATOM 0 HZ1 LYS A 2 10.722 2.729 -0.076 1.00 64.44 H new ATOM 0 HZ2 LYS A 2 9.952 2.521 -1.575 1.00 64.44 H new ATOM 0 HZ3 LYS A 2 9.118 3.245 -0.286 1.00 64.44 H new ATOM 47 N LEU A 3 5.921 -0.919 0.657 1.00 62.31 N ATOM 48 CA LEU A 3 6.260 -1.158 2.056 1.00 44.04 C ATOM 49 C LEU A 3 5.265 -2.116 2.702 1.00 54.15 C ATOM 50 O LEU A 3 5.537 -2.695 3.754 1.00 61.32 O ATOM 51 CB LEU A 3 6.288 0.163 2.827 1.00 64.15 C ATOM 52 CG LEU A 3 6.651 0.067 4.309 1.00 14.20 C ATOM 53 CD1 LEU A 3 5.423 -0.278 5.137 1.00 14.33 C ATOM 54 CD2 LEU A 3 7.748 -0.964 4.524 1.00 23.44 C ATOM 0 H LEU A 3 5.516 -0.001 0.472 1.00 62.31 H new ATOM 0 HA LEU A 3 7.250 -1.614 2.092 1.00 44.04 H new ATOM 0 HB2 LEU A 3 7.001 0.829 2.341 1.00 64.15 H new ATOM 0 HB3 LEU A 3 5.307 0.630 2.743 1.00 64.15 H new ATOM 0 HG LEU A 3 7.024 1.038 4.636 1.00 14.20 H new ATOM 0 HD11 LEU A 3 5.700 -0.342 6.189 1.00 14.33 H new ATOM 0 HD12 LEU A 3 4.667 0.497 5.007 1.00 14.33 H new ATOM 0 HD13 LEU A 3 5.020 -1.236 4.809 1.00 14.33 H new ATOM 0 HD21 LEU A 3 7.993 -1.019 5.585 1.00 23.44 H new ATOM 0 HD22 LEU A 3 7.403 -1.939 4.181 1.00 23.44 H new ATOM 0 HD23 LEU A 3 8.635 -0.674 3.961 1.00 23.44 H new ATOM 66 N LEU A 4 4.111 -2.280 2.064 1.00 13.21 N ATOM 67 CA LEU A 4 3.074 -3.170 2.575 1.00 20.01 C ATOM 68 C LEU A 4 3.168 -4.546 1.923 1.00 12.22 C ATOM 69 O LEU A 4 2.895 -5.564 2.558 1.00 33.50 O ATOM 70 CB LEU A 4 1.690 -2.569 2.327 1.00 53.44 C ATOM 71 CG LEU A 4 1.173 -1.608 3.398 1.00 42.41 C ATOM 72 CD1 LEU A 4 1.149 -2.288 4.758 1.00 11.50 C ATOM 73 CD2 LEU A 4 2.029 -0.350 3.444 1.00 71.04 C ATOM 0 H LEU A 4 3.870 -1.808 1.192 1.00 13.21 H new ATOM 0 HA LEU A 4 3.226 -3.285 3.648 1.00 20.01 H new ATOM 0 HB2 LEU A 4 1.711 -2.041 1.374 1.00 53.44 H new ATOM 0 HB3 LEU A 4 0.975 -3.385 2.224 1.00 53.44 H new ATOM 0 HG LEU A 4 0.154 -1.321 3.140 1.00 42.41 H new ATOM 0 HD11 LEU A 4 0.778 -1.589 5.508 1.00 11.50 H new ATOM 0 HD12 LEU A 4 0.494 -3.158 4.718 1.00 11.50 H new ATOM 0 HD13 LEU A 4 2.157 -2.605 5.024 1.00 11.50 H new ATOM 0 HD21 LEU A 4 1.646 0.323 4.212 1.00 71.04 H new ATOM 0 HD22 LEU A 4 3.059 -0.619 3.678 1.00 71.04 H new ATOM 0 HD23 LEU A 4 1.995 0.149 2.475 1.00 71.04 H new ATOM 85 N SER A 5 3.558 -4.568 0.653 1.00 52.33 N ATOM 86 CA SER A 5 3.686 -5.818 -0.086 1.00 64.30 C ATOM 87 C SER A 5 5.016 -6.499 0.225 1.00 41.41 C ATOM 88 O SER A 5 5.094 -7.724 0.317 1.00 11.10 O ATOM 89 CB SER A 5 3.572 -5.561 -1.590 1.00 34.02 C ATOM 90 OG SER A 5 2.422 -4.789 -1.889 1.00 14.03 O ATOM 0 H SER A 5 3.791 -3.734 0.114 1.00 52.33 H new ATOM 0 HA SER A 5 2.877 -6.479 0.225 1.00 64.30 H new ATOM 0 HB2 SER A 5 4.464 -5.043 -1.942 1.00 34.02 H new ATOM 0 HB3 SER A 5 3.525 -6.511 -2.122 1.00 34.02 H new ATOM 0 HG SER A 5 2.559 -3.867 -1.586 1.00 14.03 H new ATOM 96 N LYS A 6 6.061 -5.694 0.386 1.00 65.41 N ATOM 97 CA LYS A 6 7.389 -6.216 0.688 1.00 42.12 C ATOM 98 C LYS A 6 7.430 -6.824 2.086 1.00 31.10 C ATOM 99 O LYS A 6 8.122 -7.814 2.323 1.00 51.24 O ATOM 100 CB LYS A 6 8.435 -5.104 0.573 1.00 15.02 C ATOM 101 CG LYS A 6 8.469 -4.176 1.775 1.00 43.31 C ATOM 102 CD LYS A 6 9.357 -2.969 1.522 1.00 44.01 C ATOM 103 CE LYS A 6 10.800 -3.381 1.272 1.00 30.20 C ATOM 104 NZ LYS A 6 11.685 -2.202 1.060 1.00 30.43 N ATOM 0 H LYS A 6 6.014 -4.678 0.312 1.00 65.41 H new ATOM 0 HA LYS A 6 7.618 -6.998 -0.036 1.00 42.12 H new ATOM 0 HB2 LYS A 6 9.419 -5.554 0.444 1.00 15.02 H new ATOM 0 HB3 LYS A 6 8.233 -4.517 -0.323 1.00 15.02 H new ATOM 0 HG2 LYS A 6 7.458 -3.843 2.007 1.00 43.31 H new ATOM 0 HG3 LYS A 6 8.833 -4.721 2.646 1.00 43.31 H new ATOM 0 HD2 LYS A 6 8.982 -2.414 0.662 1.00 44.01 H new ATOM 0 HD3 LYS A 6 9.313 -2.297 2.379 1.00 44.01 H new ATOM 0 HE2 LYS A 6 11.164 -3.961 2.120 1.00 30.20 H new ATOM 0 HE3 LYS A 6 10.846 -4.031 0.398 1.00 30.20 H new ATOM 0 HZ1 LYS A 6 12.659 -2.525 0.893 1.00 30.43 H new ATOM 0 HZ2 LYS A 6 11.353 -1.662 0.235 1.00 30.43 H new ATOM 0 HZ3 LYS A 6 11.662 -1.594 1.904 1.00 30.43 H new ATOM 118 N ALA A 7 6.683 -6.226 3.008 1.00 31.34 N ATOM 119 CA ALA A 7 6.631 -6.712 4.382 1.00 42.31 C ATOM 120 C ALA A 7 5.611 -7.835 4.529 1.00 15.12 C ATOM 121 O ALA A 7 5.830 -8.791 5.272 1.00 63.21 O ATOM 122 CB ALA A 7 6.304 -5.570 5.333 1.00 33.21 C ATOM 0 H ALA A 7 6.106 -5.404 2.829 1.00 31.34 H new ATOM 0 HA ALA A 7 7.612 -7.113 4.637 1.00 42.31 H new ATOM 0 HB1 ALA A 7 6.268 -5.947 6.355 1.00 33.21 H new ATOM 0 HB2 ALA A 7 7.073 -4.801 5.256 1.00 33.21 H new ATOM 0 HB3 ALA A 7 5.336 -5.143 5.070 1.00 33.21 H new ATOM 128 N GLN A 8 4.495 -7.711 3.818 1.00 73.44 N ATOM 129 CA GLN A 8 3.440 -8.717 3.871 1.00 12.43 C ATOM 130 C GLN A 8 3.825 -9.953 3.065 1.00 15.14 C ATOM 131 O GLN A 8 3.395 -11.064 3.374 1.00 51.04 O ATOM 132 CB GLN A 8 2.127 -8.137 3.343 1.00 54.02 C ATOM 133 CG GLN A 8 1.006 -9.160 3.244 1.00 2.44 C ATOM 134 CD GLN A 8 -0.333 -8.602 3.684 1.00 12.11 C ATOM 135 OE1 GLN A 8 -1.280 -8.538 2.899 1.00 2.12 O ATOM 136 NE2 GLN A 8 -0.420 -8.195 4.945 1.00 51.40 N ATOM 0 H GLN A 8 4.298 -6.925 3.199 1.00 73.44 H new ATOM 0 HA GLN A 8 3.306 -9.012 4.912 1.00 12.43 H new ATOM 0 HB2 GLN A 8 1.810 -7.325 3.997 1.00 54.02 H new ATOM 0 HB3 GLN A 8 2.301 -7.704 2.358 1.00 54.02 H new ATOM 0 HG2 GLN A 8 0.929 -9.510 2.215 1.00 2.44 H new ATOM 0 HG3 GLN A 8 1.254 -10.026 3.858 1.00 2.44 H new ATOM 0 HE21 GLN A 8 0.390 -8.266 5.561 1.00 51.40 H new ATOM 0 HE22 GLN A 8 -1.297 -7.811 5.298 1.00 51.40 H new ATOM 145 N GLU A 9 4.636 -9.751 2.032 1.00 1.10 N ATOM 146 CA GLU A 9 5.077 -10.850 1.182 1.00 70.34 C ATOM 147 C GLU A 9 5.704 -11.965 2.014 1.00 14.14 C ATOM 148 O GLU A 9 5.520 -13.148 1.728 1.00 34.22 O ATOM 149 CB GLU A 9 6.082 -10.349 0.142 1.00 13.01 C ATOM 150 CG GLU A 9 6.810 -11.465 -0.588 1.00 50.21 C ATOM 151 CD GLU A 9 7.608 -10.962 -1.775 1.00 3.50 C ATOM 152 OE1 GLU A 9 7.277 -9.875 -2.294 1.00 4.32 O ATOM 153 OE2 GLU A 9 8.563 -11.654 -2.185 1.00 41.11 O ATOM 0 H GLU A 9 5.001 -8.837 1.764 1.00 1.10 H new ATOM 0 HA GLU A 9 4.203 -11.251 0.669 1.00 70.34 H new ATOM 0 HB2 GLU A 9 5.559 -9.730 -0.587 1.00 13.01 H new ATOM 0 HB3 GLU A 9 6.815 -9.711 0.635 1.00 13.01 H new ATOM 0 HG2 GLU A 9 7.480 -11.972 0.107 1.00 50.21 H new ATOM 0 HG3 GLU A 9 6.085 -12.204 -0.929 1.00 50.21 H new ATOM 160 N LYS A 10 6.446 -11.578 3.047 1.00 74.34 N ATOM 161 CA LYS A 10 7.100 -12.543 3.923 1.00 51.31 C ATOM 162 C LYS A 10 6.169 -12.970 5.053 1.00 1.23 C ATOM 163 O LYS A 10 6.586 -13.650 5.991 1.00 44.11 O ATOM 164 CB LYS A 10 8.384 -11.946 4.503 1.00 21.03 C ATOM 165 CG LYS A 10 8.138 -10.849 5.525 1.00 73.14 C ATOM 166 CD LYS A 10 8.671 -9.510 5.044 1.00 2.13 C ATOM 167 CE LYS A 10 9.000 -8.590 6.210 1.00 34.23 C ATOM 168 NZ LYS A 10 9.845 -7.439 5.788 1.00 61.40 N ATOM 0 H LYS A 10 6.609 -10.603 3.298 1.00 74.34 H new ATOM 0 HA LYS A 10 7.351 -13.423 3.331 1.00 51.31 H new ATOM 0 HB2 LYS A 10 8.966 -12.741 4.969 1.00 21.03 H new ATOM 0 HB3 LYS A 10 8.988 -11.544 3.689 1.00 21.03 H new ATOM 0 HG2 LYS A 10 7.069 -10.767 5.722 1.00 73.14 H new ATOM 0 HG3 LYS A 10 8.616 -11.115 6.468 1.00 73.14 H new ATOM 0 HD2 LYS A 10 9.565 -9.668 4.441 1.00 2.13 H new ATOM 0 HD3 LYS A 10 7.932 -9.033 4.400 1.00 2.13 H new ATOM 0 HE2 LYS A 10 8.075 -8.219 6.652 1.00 34.23 H new ATOM 0 HE3 LYS A 10 9.518 -9.156 6.984 1.00 34.23 H new ATOM 0 HZ1 LYS A 10 10.845 -7.657 5.971 1.00 61.40 H new ATOM 0 HZ2 LYS A 10 9.709 -7.263 4.772 1.00 61.40 H new ATOM 0 HZ3 LYS A 10 9.572 -6.592 6.326 1.00 61.40 H new ATOM 182 N PHE A 11 4.906 -12.568 4.958 1.00 42.44 N ATOM 183 CA PHE A 11 3.916 -12.909 5.972 1.00 20.32 C ATOM 184 C PHE A 11 2.807 -13.774 5.380 1.00 31.02 C ATOM 185 O PHE A 11 2.227 -14.615 6.066 1.00 4.01 O ATOM 186 CB PHE A 11 3.318 -11.639 6.580 1.00 2.21 C ATOM 187 CG PHE A 11 4.329 -10.777 7.281 1.00 12.22 C ATOM 188 CD1 PHE A 11 5.489 -11.329 7.800 1.00 33.04 C ATOM 189 CD2 PHE A 11 4.119 -9.414 7.421 1.00 62.43 C ATOM 190 CE1 PHE A 11 6.420 -10.538 8.447 1.00 72.13 C ATOM 191 CE2 PHE A 11 5.047 -8.618 8.066 1.00 60.34 C ATOM 192 CZ PHE A 11 6.199 -9.181 8.578 1.00 3.04 C ATOM 0 H PHE A 11 4.544 -12.005 4.188 1.00 42.44 H new ATOM 0 HA PHE A 11 4.417 -13.477 6.756 1.00 20.32 H new ATOM 0 HB2 PHE A 11 2.841 -11.058 5.791 1.00 2.21 H new ATOM 0 HB3 PHE A 11 2.537 -11.917 7.287 1.00 2.21 H new ATOM 0 HD1 PHE A 11 5.668 -12.389 7.698 1.00 33.04 H new ATOM 0 HD2 PHE A 11 3.220 -8.969 7.021 1.00 62.43 H new ATOM 0 HE1 PHE A 11 7.319 -10.981 8.850 1.00 72.13 H new ATOM 0 HE2 PHE A 11 4.871 -7.557 8.169 1.00 60.34 H new ATOM 0 HZ PHE A 11 6.927 -8.561 9.080 1.00 3.04 H new ATOM 202 N GLY A 12 2.517 -13.560 4.100 1.00 15.44 N ATOM 203 CA GLY A 12 1.478 -14.326 3.437 1.00 13.40 C ATOM 204 C GLY A 12 1.969 -15.679 2.963 1.00 53.04 C ATOM 205 O GLY A 12 1.259 -16.389 2.250 1.00 22.23 O ATOM 0 H GLY A 12 2.983 -12.870 3.511 1.00 15.44 H new ATOM 0 HA2 GLY A 12 0.641 -14.466 4.121 1.00 13.40 H new ATOM 0 HA3 GLY A 12 1.102 -13.760 2.585 1.00 13.40 H new TER 209 GLY A 12