USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 68 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 Set 1.1: A 4 ASN : amide:sc= 1.08 X(o=2,f=1.8) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= 0.932 USER MOD Single : A 2 THR OG1 : rot 30:sc= 0.197 USER MOD Single : A 9 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.223) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 -5.795 2.739 -0.810 1.00 0.00 N ATOM 26 CA THR A 2 -4.650 3.653 -0.896 1.00 0.00 C ATOM 27 C THR A 2 -3.395 2.862 -1.273 1.00 0.00 C ATOM 28 O THR A 2 -3.092 1.844 -0.643 1.00 0.00 O ATOM 29 CB THR A 2 -4.430 4.399 0.435 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.644 4.925 0.925 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.474 5.582 0.263 1.00 0.00 C ATOM 0 HA THR A 2 -4.857 4.398 -1.664 1.00 0.00 H new ATOM 0 HB THR A 2 -4.012 3.669 1.128 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.388 4.356 0.636 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.342 6.085 1.221 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.509 5.221 -0.094 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.889 6.283 -0.461 1.00 0.00 H new ATOM 39 N TRP A 3 -2.682 3.305 -2.314 1.00 0.00 N ATOM 40 CA TRP A 3 -1.389 2.747 -2.715 1.00 0.00 C ATOM 41 C TRP A 3 -0.330 2.991 -1.633 1.00 0.00 C ATOM 42 O TRP A 3 -0.297 4.067 -1.036 1.00 0.00 O ATOM 43 CB TRP A 3 -0.952 3.383 -4.041 1.00 0.00 C ATOM 44 CG TRP A 3 0.373 2.909 -4.555 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.531 3.608 -4.509 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.703 1.639 -5.192 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.551 2.854 -5.058 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.095 1.632 -5.502 1.00 0.00 C ATOM 49 CE3 TRP A 3 -0.040 0.498 -5.553 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.715 0.546 -6.140 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.566 -0.594 -6.202 1.00 0.00 C ATOM 52 CH2 TRP A 3 1.944 -0.574 -6.490 1.00 0.00 C ATOM 0 H TRP A 3 -2.993 4.073 -2.909 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.493 1.670 -2.845 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.713 3.179 -4.794 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.911 4.465 -3.914 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.641 4.603 -4.105 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.520 3.164 -5.126 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.095 0.460 -5.327 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.772 0.572 -6.359 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.029 -1.451 -6.480 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.407 -1.418 -6.979 1.00 0.00 H new ATOM 63 N ASN A 4 0.564 2.020 -1.421 1.00 0.00 N ATOM 64 CA ASN A 4 1.649 2.102 -0.449 1.00 0.00 C ATOM 65 C ASN A 4 3.023 2.045 -1.148 1.00 0.00 C ATOM 66 O ASN A 4 3.560 0.946 -1.346 1.00 0.00 O ATOM 67 CB ASN A 4 1.462 1.008 0.613 1.00 0.00 C ATOM 68 CG ASN A 4 2.403 1.232 1.787 1.00 0.00 C ATOM 69 OD1 ASN A 4 2.499 2.319 2.331 1.00 0.00 O ATOM 70 ND2 ASN A 4 3.161 0.240 2.199 1.00 0.00 N ATOM 0 H ASN A 4 0.550 1.138 -1.933 1.00 0.00 H new ATOM 0 HA ASN A 4 1.619 3.064 0.062 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.430 1.007 0.963 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.650 0.029 0.171 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.819 0.385 2.965 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.091 -0.675 1.753 1.00 0.00 H new ATOM 77 N PRO A 5 3.622 3.202 -1.516 1.00 0.00 N ATOM 78 CA PRO A 5 4.927 3.269 -2.182 1.00 0.00 C ATOM 79 C PRO A 5 6.046 2.526 -1.441 1.00 0.00 C ATOM 80 O PRO A 5 6.949 1.996 -2.080 1.00 0.00 O ATOM 81 CB PRO A 5 5.270 4.760 -2.304 1.00 0.00 C ATOM 82 CG PRO A 5 3.924 5.469 -2.210 1.00 0.00 C ATOM 83 CD PRO A 5 3.096 4.547 -1.318 1.00 0.00 C ATOM 0 HA PRO A 5 4.856 2.771 -3.149 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.943 5.079 -1.508 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.768 4.977 -3.249 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.024 6.464 -1.776 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.467 5.594 -3.192 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.175 4.845 -0.272 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.040 4.594 -1.584 1.00 0.00 H new ATOM 91 N ALA A 6 5.966 2.452 -0.105 1.00 0.00 N ATOM 92 CA ALA A 6 6.944 1.780 0.747 1.00 0.00 C ATOM 93 C ALA A 6 7.029 0.257 0.520 1.00 0.00 C ATOM 94 O ALA A 6 8.073 -0.334 0.789 1.00 0.00 O ATOM 95 CB ALA A 6 6.590 2.088 2.206 1.00 0.00 C ATOM 0 H ALA A 6 5.199 2.870 0.421 1.00 0.00 H new ATOM 0 HA ALA A 6 7.932 2.162 0.488 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.306 1.597 2.865 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.625 3.165 2.369 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.587 1.721 2.422 1.00 0.00 H new ATOM 101 N THR A 7 5.956 -0.380 0.024 1.00 0.00 N ATOM 102 CA THR A 7 5.899 -1.833 -0.236 1.00 0.00 C ATOM 103 C THR A 7 5.488 -2.202 -1.663 1.00 0.00 C ATOM 104 O THR A 7 5.563 -3.377 -2.023 1.00 0.00 O ATOM 105 CB THR A 7 4.938 -2.547 0.729 1.00 0.00 C ATOM 106 OG1 THR A 7 3.634 -2.006 0.633 1.00 0.00 O ATOM 107 CG2 THR A 7 5.382 -2.493 2.189 1.00 0.00 C ATOM 0 H THR A 7 5.090 0.104 -0.212 1.00 0.00 H new ATOM 0 HA THR A 7 6.925 -2.167 -0.081 1.00 0.00 H new ATOM 0 HB THR A 7 4.945 -3.592 0.420 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.039 -2.475 1.254 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.655 -3.017 2.810 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.357 -2.970 2.291 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.451 -1.454 2.510 1.00 0.00 H new ATOM 115 N GLY A 8 4.999 -1.245 -2.459 1.00 0.00 N ATOM 116 CA GLY A 8 4.596 -1.462 -3.846 1.00 0.00 C ATOM 117 C GLY A 8 3.338 -2.324 -3.984 1.00 0.00 C ATOM 118 O GLY A 8 3.353 -3.318 -4.708 1.00 0.00 O ATOM 0 H GLY A 8 4.871 -0.282 -2.148 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.420 -0.497 -4.321 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.415 -1.938 -4.385 1.00 0.00 H new ATOM 122 N LYS A 9 2.255 -1.966 -3.278 1.00 0.00 N ATOM 123 CA LYS A 9 0.921 -2.563 -3.452 1.00 0.00 C ATOM 124 C LYS A 9 -0.190 -1.604 -3.012 1.00 0.00 C ATOM 125 O LYS A 9 0.079 -0.590 -2.366 1.00 0.00 O ATOM 126 CB LYS A 9 0.839 -3.929 -2.740 1.00 0.00 C ATOM 127 CG LYS A 9 1.011 -3.875 -1.211 1.00 0.00 C ATOM 128 CD LYS A 9 1.699 -5.132 -0.651 1.00 0.00 C ATOM 129 CE LYS A 9 3.200 -5.156 -0.991 1.00 0.00 C ATOM 130 NZ LYS A 9 3.563 -6.153 -2.026 1.00 0.00 N ATOM 0 H LYS A 9 2.281 -1.243 -2.559 1.00 0.00 H new ATOM 0 HA LYS A 9 0.764 -2.742 -4.516 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.126 -4.383 -2.967 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.605 -4.585 -3.154 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.597 -2.995 -0.945 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.034 -3.760 -0.742 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.570 -5.167 0.431 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.219 -6.022 -1.058 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.502 -4.166 -1.332 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.765 -5.366 -0.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.561 -6.422 -1.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.963 -6.996 -1.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.419 -5.741 -2.970 1.00 0.00 H new ATOM 144 N TRP A 10 -1.435 -1.935 -3.365 1.00 0.00 N ATOM 145 CA TRP A 10 -2.631 -1.275 -2.842 1.00 0.00 C ATOM 146 C TRP A 10 -3.007 -1.844 -1.470 1.00 0.00 C ATOM 147 O TRP A 10 -2.879 -3.041 -1.221 1.00 0.00 O ATOM 148 CB TRP A 10 -3.798 -1.422 -3.832 1.00 0.00 C ATOM 149 CG TRP A 10 -3.726 -0.505 -5.016 1.00 0.00 C ATOM 150 CD1 TRP A 10 -3.218 -0.813 -6.233 1.00 0.00 C ATOM 151 CD2 TRP A 10 -4.159 0.888 -5.105 1.00 0.00 C ATOM 152 NE1 TRP A 10 -3.265 0.304 -7.047 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.827 1.383 -6.401 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.798 1.782 -4.220 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -4.084 2.708 -6.787 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -5.082 3.108 -4.603 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.716 3.574 -5.879 1.00 0.00 C ATOM 0 H TRP A 10 -1.642 -2.679 -4.031 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.415 -0.214 -2.719 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.829 -2.452 -4.187 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.733 -1.239 -3.302 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.836 -1.781 -6.523 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.925 0.326 -8.008 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -5.074 1.444 -3.232 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.800 3.057 -7.769 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.584 3.770 -3.913 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.921 4.596 -6.160 1.00 0.00 H new