USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=2 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= 0.817 X(o=1.5,f=1.6) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= 0.724 USER MOD Single : A 2 THR OG1 : rot 35:sc= 0.186 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 -5.847 2.713 -1.190 1.00 0.00 N ATOM 26 CA THR A 2 -4.679 3.577 -0.962 1.00 0.00 C ATOM 27 C THR A 2 -3.416 2.870 -1.458 1.00 0.00 C ATOM 28 O THR A 2 -3.232 1.682 -1.194 1.00 0.00 O ATOM 29 CB THR A 2 -4.561 3.920 0.533 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.781 4.457 0.994 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.475 4.963 0.801 1.00 0.00 C ATOM 0 HA THR A 2 -4.801 4.508 -1.517 1.00 0.00 H new ATOM 0 HB THR A 2 -4.306 2.995 1.050 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.526 4.022 0.529 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.428 5.173 1.869 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.512 4.580 0.464 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.710 5.880 0.261 1.00 0.00 H new ATOM 39 N TRP A 3 -2.556 3.561 -2.213 1.00 0.00 N ATOM 40 CA TRP A 3 -1.285 2.997 -2.674 1.00 0.00 C ATOM 41 C TRP A 3 -0.210 3.134 -1.591 1.00 0.00 C ATOM 42 O TRP A 3 -0.051 4.212 -1.020 1.00 0.00 O ATOM 43 CB TRP A 3 -0.832 3.702 -3.957 1.00 0.00 C ATOM 44 CG TRP A 3 0.475 3.207 -4.497 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.634 3.904 -4.514 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.782 1.906 -5.086 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.629 3.133 -5.084 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.156 1.896 -5.466 1.00 0.00 C ATOM 49 CE3 TRP A 3 0.036 0.736 -5.344 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.753 0.795 -6.096 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.624 -0.378 -5.973 1.00 0.00 C ATOM 52 CH2 TRP A 3 1.977 -0.348 -6.355 1.00 0.00 C ATOM 0 H TRP A 3 -2.720 4.520 -2.520 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.432 1.937 -2.883 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.600 3.574 -4.720 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.751 4.771 -3.762 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.762 4.909 -4.140 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.594 3.441 -5.207 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.004 0.695 -5.054 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.795 0.825 -6.378 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.032 -1.261 -6.163 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.419 -1.202 -6.847 1.00 0.00 H new ATOM 63 N ASN A 4 0.551 2.063 -1.340 1.00 0.00 N ATOM 64 CA ASN A 4 1.676 2.062 -0.413 1.00 0.00 C ATOM 65 C ASN A 4 3.015 2.043 -1.178 1.00 0.00 C ATOM 66 O ASN A 4 3.505 0.957 -1.509 1.00 0.00 O ATOM 67 CB ASN A 4 1.547 0.884 0.565 1.00 0.00 C ATOM 68 CG ASN A 4 2.587 0.996 1.670 1.00 0.00 C ATOM 69 OD1 ASN A 4 2.815 2.056 2.228 1.00 0.00 O ATOM 70 ND2 ASN A 4 3.286 -0.066 2.005 1.00 0.00 N ATOM 0 H ASN A 4 0.395 1.159 -1.786 1.00 0.00 H new ATOM 0 HA ASN A 4 1.661 2.981 0.172 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.547 0.870 0.998 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.675 -0.057 0.030 1.00 0.00 H new ATOM 0 HD21 ASN A 4 4.007 0.004 2.723 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.107 -0.960 1.547 1.00 0.00 H new ATOM 77 N PRO A 5 3.643 3.208 -1.447 1.00 0.00 N ATOM 78 CA PRO A 5 4.901 3.279 -2.193 1.00 0.00 C ATOM 79 C PRO A 5 6.088 2.644 -1.451 1.00 0.00 C ATOM 80 O PRO A 5 7.079 2.303 -2.089 1.00 0.00 O ATOM 81 CB PRO A 5 5.134 4.772 -2.461 1.00 0.00 C ATOM 82 CG PRO A 5 4.413 5.457 -1.302 1.00 0.00 C ATOM 83 CD PRO A 5 3.210 4.547 -1.066 1.00 0.00 C ATOM 0 HA PRO A 5 4.828 2.702 -3.115 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.196 5.017 -2.474 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.725 5.076 -3.424 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.046 5.528 -0.417 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.108 6.472 -1.558 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.898 4.575 -0.022 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.355 4.866 -1.663 1.00 0.00 H new ATOM 91 N ALA A 6 5.984 2.442 -0.130 1.00 0.00 N ATOM 92 CA ALA A 6 7.001 1.773 0.678 1.00 0.00 C ATOM 93 C ALA A 6 7.169 0.281 0.333 1.00 0.00 C ATOM 94 O ALA A 6 8.288 -0.225 0.387 1.00 0.00 O ATOM 95 CB ALA A 6 6.636 1.951 2.155 1.00 0.00 C ATOM 0 H ALA A 6 5.175 2.746 0.412 1.00 0.00 H new ATOM 0 HA ALA A 6 7.964 2.233 0.459 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.384 1.458 2.776 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.606 3.013 2.397 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.658 1.508 2.344 1.00 0.00 H new ATOM 101 N THR A 7 6.080 -0.420 -0.025 1.00 0.00 N ATOM 102 CA THR A 7 6.108 -1.849 -0.397 1.00 0.00 C ATOM 103 C THR A 7 5.729 -2.116 -1.853 1.00 0.00 C ATOM 104 O THR A 7 6.080 -3.171 -2.373 1.00 0.00 O ATOM 105 CB THR A 7 5.185 -2.700 0.493 1.00 0.00 C ATOM 106 OG1 THR A 7 3.839 -2.272 0.388 1.00 0.00 O ATOM 107 CG2 THR A 7 5.596 -2.687 1.964 1.00 0.00 C ATOM 0 H THR A 7 5.147 -0.010 -0.065 1.00 0.00 H new ATOM 0 HA THR A 7 7.149 -2.137 -0.250 1.00 0.00 H new ATOM 0 HB THR A 7 5.281 -3.722 0.126 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.273 -2.829 0.962 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.907 -3.305 2.540 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.607 -3.082 2.063 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.568 -1.665 2.341 1.00 0.00 H new ATOM 115 N GLY A 8 5.002 -1.204 -2.509 1.00 0.00 N ATOM 116 CA GLY A 8 4.540 -1.378 -3.884 1.00 0.00 C ATOM 117 C GLY A 8 3.251 -2.197 -4.001 1.00 0.00 C ATOM 118 O GLY A 8 3.129 -3.010 -4.916 1.00 0.00 O ATOM 0 H GLY A 8 4.717 -0.317 -2.093 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.379 -0.397 -4.331 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.324 -1.866 -4.462 1.00 0.00 H new ATOM 122 N LYS A 9 2.281 -1.987 -3.097 1.00 0.00 N ATOM 123 CA LYS A 9 0.939 -2.590 -3.169 1.00 0.00 C ATOM 124 C LYS A 9 -0.160 -1.589 -2.809 1.00 0.00 C ATOM 125 O LYS A 9 0.081 -0.573 -2.161 1.00 0.00 O ATOM 126 CB LYS A 9 0.852 -3.843 -2.268 1.00 0.00 C ATOM 127 CG LYS A 9 1.269 -5.147 -2.983 1.00 0.00 C ATOM 128 CD LYS A 9 0.237 -6.278 -2.821 1.00 0.00 C ATOM 129 CE LYS A 9 -1.038 -5.997 -3.631 1.00 0.00 C ATOM 130 NZ LYS A 9 -2.058 -7.057 -3.444 1.00 0.00 N ATOM 0 H LYS A 9 2.408 -1.385 -2.283 1.00 0.00 H new ATOM 0 HA LYS A 9 0.776 -2.892 -4.204 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.488 -3.698 -1.395 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.170 -3.949 -1.904 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.413 -4.943 -4.044 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.229 -5.480 -2.589 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.675 -7.221 -3.146 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.018 -6.391 -1.767 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.454 -5.036 -3.330 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.786 -5.918 -4.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.902 -6.830 -4.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.670 -7.971 -3.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.318 -7.115 -2.439 1.00 0.00 H new ATOM 144 N TRP A 10 -1.389 -1.919 -3.212 1.00 0.00 N ATOM 145 CA TRP A 10 -2.610 -1.266 -2.747 1.00 0.00 C ATOM 146 C TRP A 10 -3.049 -1.810 -1.381 1.00 0.00 C ATOM 147 O TRP A 10 -2.835 -2.981 -1.067 1.00 0.00 O ATOM 148 CB TRP A 10 -3.722 -1.472 -3.785 1.00 0.00 C ATOM 149 CG TRP A 10 -3.536 -0.689 -5.049 1.00 0.00 C ATOM 150 CD1 TRP A 10 -3.015 -1.150 -6.209 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.820 0.723 -5.273 1.00 0.00 C ATOM 152 NE1 TRP A 10 -2.942 -0.116 -7.124 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.422 1.065 -6.598 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.373 1.749 -4.482 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.547 2.366 -7.105 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.522 3.055 -4.983 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.103 3.366 -6.289 1.00 0.00 C ATOM 0 H TRP A 10 -1.565 -2.664 -3.886 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.411 -0.201 -2.628 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.780 -2.532 -4.033 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.677 -1.196 -3.337 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.704 -2.168 -6.392 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.578 -0.215 -8.072 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.688 1.529 -3.473 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.221 2.597 -8.108 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.960 3.822 -4.362 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.208 4.373 -6.665 1.00 0.00 H new