USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 82 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 7 ASN : amide:sc= 0.122 K(o=0.24,f=-2) USER MOD Set 1.2: A 8 LYS NZ :NH3+ -143:sc= 0.118 (180deg=-0.0822) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.0261 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 14 N TRP A 2 -2.731 6.682 2.390 1.00 0.00 N ATOM 15 CA TRP A 2 -2.371 5.308 2.055 1.00 0.00 C ATOM 16 C TRP A 2 -3.610 4.407 1.952 1.00 0.00 C ATOM 17 O TRP A 2 -4.524 4.529 2.767 1.00 0.00 O ATOM 18 CB TRP A 2 -1.420 4.778 3.140 1.00 0.00 C ATOM 19 CG TRP A 2 0.006 5.252 3.109 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.590 6.085 4.005 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.092 4.767 2.257 1.00 0.00 C ATOM 22 NE1 TRP A 2 1.946 6.171 3.747 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.318 5.328 2.721 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.172 3.837 1.197 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.563 4.977 2.174 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.415 3.470 0.641 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.609 4.028 1.138 1.00 0.00 C ATOM 0 HA TRP A 2 -1.883 5.297 1.080 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.840 5.040 4.111 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.413 3.690 3.078 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.074 6.603 4.800 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.589 6.781 4.252 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.266 3.399 0.805 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.471 5.429 2.544 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.452 2.758 -0.170 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.560 3.727 0.723 1.00 0.00 H new ATOM 38 N THR A 3 -3.626 3.480 0.985 1.00 0.00 N ATOM 39 CA THR A 3 -4.626 2.403 0.885 1.00 0.00 C ATOM 40 C THR A 3 -3.980 1.042 0.599 1.00 0.00 C ATOM 41 O THR A 3 -2.826 0.953 0.178 1.00 0.00 O ATOM 42 CB THR A 3 -5.713 2.725 -0.152 1.00 0.00 C ATOM 43 OG1 THR A 3 -6.750 1.773 -0.058 1.00 0.00 O ATOM 44 CG2 THR A 3 -5.194 2.720 -1.591 1.00 0.00 C ATOM 0 H THR A 3 -2.934 3.455 0.236 1.00 0.00 H new ATOM 0 HA THR A 3 -5.109 2.338 1.860 1.00 0.00 H new ATOM 0 HB THR A 3 -6.066 3.731 0.074 1.00 0.00 H new ATOM 0 HG1 THR A 3 -7.444 1.979 -0.718 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.011 2.955 -2.273 1.00 0.00 H new ATOM 0 HG22 THR A 3 -4.407 3.467 -1.697 1.00 0.00 H new ATOM 0 HG23 THR A 3 -4.793 1.735 -1.830 1.00 0.00 H new ATOM 52 N TRP A 4 -4.700 -0.029 0.929 1.00 0.00 N ATOM 53 CA TRP A 4 -4.245 -1.410 0.829 1.00 0.00 C ATOM 54 C TRP A 4 -4.459 -2.025 -0.560 1.00 0.00 C ATOM 55 O TRP A 4 -5.399 -1.705 -1.287 1.00 0.00 O ATOM 56 CB TRP A 4 -4.965 -2.213 1.920 1.00 0.00 C ATOM 57 CG TRP A 4 -4.644 -3.676 2.047 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.428 -4.695 1.617 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.498 -4.307 2.700 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.883 -5.895 2.034 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.733 -5.709 2.766 1.00 0.00 C ATOM 62 CE3 TRP A 4 -2.293 -3.842 3.262 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.862 -6.600 3.411 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.362 -4.736 3.825 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.652 -6.109 3.925 1.00 0.00 C ATOM 0 H TRP A 4 -5.652 0.047 1.287 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.165 -1.437 0.976 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.752 -1.740 2.879 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -6.038 -2.120 1.750 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.335 -4.586 1.040 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.285 -6.809 1.824 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.080 -2.783 3.261 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.118 -7.645 3.510 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.414 -4.363 4.184 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.948 -6.781 4.394 1.00 0.00 H new ATOM 76 N GLU A 5 -3.578 -2.969 -0.881 1.00 0.00 N ATOM 77 CA GLU A 5 -3.488 -3.693 -2.133 1.00 0.00 C ATOM 78 C GLU A 5 -3.190 -5.175 -1.842 1.00 0.00 C ATOM 79 O GLU A 5 -2.087 -5.672 -2.077 1.00 0.00 O ATOM 80 CB GLU A 5 -2.425 -3.024 -3.024 1.00 0.00 C ATOM 81 CG GLU A 5 -2.321 -3.655 -4.427 1.00 0.00 C ATOM 82 CD GLU A 5 -0.978 -3.376 -5.109 1.00 0.00 C ATOM 83 OE1 GLU A 5 -0.402 -2.292 -4.863 1.00 0.00 O ATOM 84 OE2 GLU A 5 -0.547 -4.262 -5.879 1.00 0.00 O ATOM 0 H GLU A 5 -2.859 -3.265 -0.221 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.432 -3.660 -2.678 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.661 -1.965 -3.126 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.455 -3.089 -2.531 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.465 -4.732 -4.347 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.127 -3.272 -5.053 1.00 0.00 H new ATOM 91 N GLY A 6 -4.222 -5.918 -1.425 1.00 0.00 N ATOM 92 CA GLY A 6 -4.175 -7.365 -1.196 1.00 0.00 C ATOM 93 C GLY A 6 -3.276 -7.839 -0.049 1.00 0.00 C ATOM 94 O GLY A 6 -3.765 -8.412 0.922 1.00 0.00 O ATOM 0 H GLY A 6 -5.139 -5.516 -1.232 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.189 -7.715 -1.003 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.841 -7.847 -2.115 1.00 0.00 H new ATOM 98 N ASN A 7 -1.962 -7.692 -0.243 1.00 0.00 N ATOM 99 CA ASN A 7 -0.848 -7.977 0.664 1.00 0.00 C ATOM 100 C ASN A 7 0.212 -6.851 0.693 1.00 0.00 C ATOM 101 O ASN A 7 1.315 -7.064 1.192 1.00 0.00 O ATOM 102 CB ASN A 7 -0.253 -9.350 0.277 1.00 0.00 C ATOM 103 CG ASN A 7 0.528 -9.318 -1.038 1.00 0.00 C ATOM 104 OD1 ASN A 7 0.052 -8.862 -2.065 1.00 0.00 O ATOM 105 ND2 ASN A 7 1.754 -9.806 -1.061 1.00 0.00 N ATOM 0 H ASN A 7 -1.617 -7.333 -1.133 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.220 -8.018 1.688 1.00 0.00 H new ATOM 0 HB2 ASN A 7 0.406 -9.692 1.075 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -1.060 -10.079 0.196 1.00 0.00 H new ATOM 0 HD21 ASN A 7 2.290 -9.798 -1.929 1.00 0.00 H new ATOM 0 HD22 ASN A 7 2.166 -10.191 -0.211 1.00 0.00 H new ATOM 112 N LYS A 8 -0.130 -5.653 0.196 1.00 0.00 N ATOM 113 CA LYS A 8 0.720 -4.456 0.103 1.00 0.00 C ATOM 114 C LYS A 8 -0.058 -3.183 0.464 1.00 0.00 C ATOM 115 O LYS A 8 -1.284 -3.203 0.545 1.00 0.00 O ATOM 116 CB LYS A 8 1.205 -4.337 -1.356 1.00 0.00 C ATOM 117 CG LYS A 8 2.471 -5.142 -1.674 1.00 0.00 C ATOM 118 CD LYS A 8 2.841 -4.971 -3.158 1.00 0.00 C ATOM 119 CE LYS A 8 1.869 -5.706 -4.092 1.00 0.00 C ATOM 120 NZ LYS A 8 2.011 -7.167 -3.981 1.00 0.00 N ATOM 0 H LYS A 8 -1.065 -5.483 -0.175 1.00 0.00 H new ATOM 0 HA LYS A 8 1.551 -4.556 0.802 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.405 -4.666 -2.019 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.392 -3.287 -1.579 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.294 -4.806 -1.044 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.308 -6.196 -1.450 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.848 -3.910 -3.408 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.852 -5.344 -3.323 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.845 -5.420 -3.851 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.051 -5.399 -5.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.888 -7.600 -4.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.957 -7.397 -3.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.289 -7.538 -3.331 1.00 0.00 H new ATOM 134 N TRP A 9 0.640 -2.054 0.613 1.00 0.00 N ATOM 135 CA TRP A 9 0.054 -0.711 0.730 1.00 0.00 C ATOM 136 C TRP A 9 0.495 0.139 -0.483 1.00 0.00 C ATOM 137 O TRP A 9 1.561 -0.095 -1.053 1.00 0.00 O ATOM 138 CB TRP A 9 0.454 -0.057 2.066 1.00 0.00 C ATOM 139 CG TRP A 9 -0.243 -0.516 3.323 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.272 -1.374 4.235 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.465 0.019 3.932 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.539 -1.406 5.356 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.568 -0.492 5.260 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.444 0.959 3.544 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.530 -0.028 6.173 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.429 1.420 4.436 1.00 0.00 C ATOM 147 CH2 TRP A 9 -3.452 0.951 5.760 1.00 0.00 C ATOM 0 H TRP A 9 1.659 -2.046 0.657 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.034 -0.781 0.727 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.524 -0.210 2.204 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.296 1.017 1.971 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.179 -1.947 4.107 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.394 -2.027 6.152 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.436 1.336 2.532 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.561 -0.418 7.180 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.167 2.134 4.103 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.176 1.341 6.460 1.00 0.00 H new ATOM 158 N THR A 10 -0.306 1.139 -0.865 1.00 0.00 N ATOM 159 CA THR A 10 -0.066 2.062 -1.987 1.00 0.00 C ATOM 160 C THR A 10 -0.595 3.465 -1.664 1.00 0.00 C ATOM 161 O THR A 10 -1.680 3.625 -1.100 1.00 0.00 O ATOM 162 CB THR A 10 -0.630 1.496 -3.304 1.00 0.00 C ATOM 163 OG1 THR A 10 -0.283 2.350 -4.370 1.00 0.00 O ATOM 164 CG2 THR A 10 -2.145 1.282 -3.341 1.00 0.00 C ATOM 0 H THR A 10 -1.181 1.339 -0.380 1.00 0.00 H new ATOM 0 HA THR A 10 1.010 2.160 -2.132 1.00 0.00 H new ATOM 0 HB THR A 10 -0.182 0.506 -3.392 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.640 1.989 -5.208 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.432 0.881 -4.313 1.00 0.00 H new ATOM 0 HG22 THR A 10 -2.432 0.579 -2.559 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.651 2.233 -3.177 1.00 0.00 H new ATOM 172 N TRP A 11 0.234 4.484 -1.922 1.00 0.00 N ATOM 173 CA TRP A 11 -0.082 5.895 -1.683 1.00 0.00 C ATOM 174 C TRP A 11 -1.121 6.424 -2.681 1.00 0.00 C ATOM 175 O TRP A 11 -1.266 5.923 -3.798 1.00 0.00 O ATOM 176 CB TRP A 11 1.206 6.733 -1.780 1.00 0.00 C ATOM 177 CG TRP A 11 1.045 8.213 -1.573 1.00 0.00 C ATOM 178 CD1 TRP A 11 0.929 9.119 -2.571 1.00 0.00 C ATOM 179 CD2 TRP A 11 0.925 8.976 -0.331 1.00 0.00 C ATOM 180 NE1 TRP A 11 0.685 10.369 -2.040 1.00 0.00 N ATOM 181 CE2 TRP A 11 0.679 10.342 -0.664 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.997 8.661 1.042 1.00 0.00 C ATOM 183 CZ2 TRP A 11 0.492 11.338 0.305 1.00 0.00 C ATOM 184 CZ3 TRP A 11 0.837 9.655 2.026 1.00 0.00 C ATOM 185 CH2 TRP A 11 0.582 10.990 1.662 1.00 0.00 C ATOM 0 H TRP A 11 1.166 4.345 -2.312 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.510 5.979 -0.684 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.916 6.358 -1.043 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.649 6.569 -2.762 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.014 8.897 -3.625 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.529 11.208 -2.598 1.00 0.00 H new ATOM 0 HE3 TRP A 11 1.178 7.640 1.344 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.282 12.356 0.012 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.911 9.390 3.070 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.456 11.745 2.424 1.00 0.00 H new