USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 74 hydrogens (2 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 GLY N :NH3+ 148:sc= 0.0203 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 THR OG1 : rot -160:sc= -0.205 USER MOD Single : A 8 HIS :FLIP no HD1:sc= -0.509 F(o=-1.6!,f=-0.51) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.087 0.238 -4.805 1.00 0.00 N ATOM 2 CA GLY A 1 -7.604 0.386 -4.771 1.00 0.00 C ATOM 3 C GLY A 1 -7.105 0.202 -3.336 1.00 0.00 C ATOM 4 O GLY A 1 -7.745 0.611 -2.389 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.480 0.849 -5.549 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.333 -0.753 -5.005 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.485 0.515 -3.885 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.139 -0.351 -5.426 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.317 1.369 -5.144 1.00 0.00 H new ATOM 10 N ASN A 2 -5.958 -0.399 -3.170 1.00 0.00 N ATOM 11 CA ASN A 2 -5.411 -0.592 -1.807 1.00 0.00 C ATOM 12 C ASN A 2 -4.249 0.362 -1.585 1.00 0.00 C ATOM 13 O ASN A 2 -3.096 -0.009 -1.667 1.00 0.00 O ATOM 14 CB ASN A 2 -4.935 -2.043 -1.731 1.00 0.00 C ATOM 15 CG ASN A 2 -6.101 -2.939 -1.318 1.00 0.00 C ATOM 16 OD1 ASN A 2 -6.828 -3.439 -2.154 1.00 0.00 O ATOM 17 ND2 ASN A 2 -6.309 -3.163 -0.051 1.00 0.00 N ATOM 0 H ASN A 2 -5.378 -0.764 -3.926 1.00 0.00 H new ATOM 0 HA ASN A 2 -6.159 -0.390 -1.040 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -4.543 -2.360 -2.698 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -4.121 -2.133 -1.012 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -7.083 -3.759 0.241 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.697 -2.742 0.648 1.00 0.00 H new ATOM 24 N LEU A 3 -4.552 1.573 -1.242 1.00 0.00 N ATOM 25 CA LEU A 3 -3.470 2.555 -0.937 1.00 0.00 C ATOM 26 C LEU A 3 -2.565 1.842 0.046 1.00 0.00 C ATOM 27 O LEU A 3 -1.364 2.011 0.091 1.00 0.00 O ATOM 28 CB LEU A 3 -4.173 3.745 -0.284 1.00 0.00 C ATOM 29 CG LEU A 3 -4.775 4.647 -1.364 1.00 0.00 C ATOM 30 CD1 LEU A 3 -3.659 5.439 -2.048 1.00 0.00 C ATOM 31 CD2 LEU A 3 -5.503 3.792 -2.404 1.00 0.00 C ATOM 0 H LEU A 3 -5.502 1.934 -1.157 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.892 2.900 -1.795 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.956 3.393 0.387 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.465 4.310 0.322 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.483 5.336 -0.904 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.088 6.081 -2.817 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.143 6.052 -1.309 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.950 4.748 -2.505 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.930 4.438 -3.171 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.798 3.100 -2.864 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.300 3.229 -1.919 1.00 0.00 H new ATOM 43 N TRP A 4 -3.192 0.977 0.778 1.00 0.00 N ATOM 44 CA TRP A 4 -2.518 0.106 1.743 1.00 0.00 C ATOM 45 C TRP A 4 -1.131 -0.263 1.253 1.00 0.00 C ATOM 46 O TRP A 4 -0.115 0.142 1.785 1.00 0.00 O ATOM 47 CB TRP A 4 -3.393 -1.128 1.638 1.00 0.00 C ATOM 48 CG TRP A 4 -4.168 -1.318 2.849 1.00 0.00 C ATOM 49 CD1 TRP A 4 -3.834 -2.062 3.895 1.00 0.00 C ATOM 50 CD2 TRP A 4 -5.438 -0.760 3.105 1.00 0.00 C ATOM 51 NE1 TRP A 4 -4.856 -1.974 4.831 1.00 0.00 N ATOM 52 CE2 TRP A 4 -5.884 -1.163 4.369 1.00 0.00 C ATOM 53 CE3 TRP A 4 -6.214 0.068 2.329 1.00 0.00 C ATOM 54 CZ2 TRP A 4 -7.116 -0.737 4.864 1.00 0.00 C ATOM 55 CZ3 TRP A 4 -7.461 0.512 2.800 1.00 0.00 C ATOM 56 CH2 TRP A 4 -7.913 0.109 4.074 1.00 0.00 C ATOM 0 H TRP A 4 -4.202 0.838 0.736 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.402 0.542 2.735 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.063 -1.032 0.784 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.771 -2.005 1.458 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -2.925 -2.636 4.000 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -4.852 -2.443 5.737 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.864 0.378 1.355 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.453 -1.053 5.840 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -8.072 1.160 2.189 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -8.870 0.450 4.442 1.00 0.00 H new ATOM 67 N ALA A 5 -1.119 -1.062 0.236 1.00 0.00 N ATOM 68 CA ALA A 5 0.137 -1.545 -0.361 1.00 0.00 C ATOM 69 C ALA A 5 1.070 -0.380 -0.705 1.00 0.00 C ATOM 70 O ALA A 5 2.256 -0.560 -0.892 1.00 0.00 O ATOM 71 CB ALA A 5 -0.353 -2.250 -1.617 1.00 0.00 C ATOM 0 H ALA A 5 -1.961 -1.411 -0.221 1.00 0.00 H new ATOM 0 HA ALA A 5 0.718 -2.187 0.301 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.499 -2.660 -2.160 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.030 -3.058 -1.340 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.879 -1.538 -2.252 1.00 0.00 H new ATOM 77 N THR A 6 0.548 0.810 -0.781 1.00 0.00 N ATOM 78 CA THR A 6 1.402 1.978 -1.100 1.00 0.00 C ATOM 79 C THR A 6 2.149 2.417 0.155 1.00 0.00 C ATOM 80 O THR A 6 3.005 3.279 0.114 1.00 0.00 O ATOM 81 CB THR A 6 0.419 3.057 -1.540 1.00 0.00 C ATOM 82 OG1 THR A 6 -0.553 2.488 -2.405 1.00 0.00 O ATOM 83 CG2 THR A 6 1.171 4.163 -2.272 1.00 0.00 C ATOM 0 H THR A 6 -0.439 1.022 -0.635 1.00 0.00 H new ATOM 0 HA THR A 6 2.149 1.766 -1.865 1.00 0.00 H new ATOM 0 HB THR A 6 -0.077 3.476 -0.664 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.978 3.197 -2.931 1.00 0.00 H new ATOM 0 HG21 THR A 6 0.468 4.934 -2.587 1.00 0.00 H new ATOM 0 HG22 THR A 6 1.915 4.600 -1.606 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.669 3.747 -3.148 1.00 0.00 H new ATOM 91 N GLY A 7 1.827 1.830 1.274 1.00 0.00 N ATOM 92 CA GLY A 7 2.514 2.212 2.533 1.00 0.00 C ATOM 93 C GLY A 7 3.218 0.989 3.117 1.00 0.00 C ATOM 94 O GLY A 7 4.001 1.091 4.040 1.00 0.00 O ATOM 0 H GLY A 7 1.118 1.103 1.368 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.237 3.004 2.340 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.793 2.607 3.249 1.00 0.00 H new ATOM 98 N HIS A 8 2.946 -0.171 2.584 1.00 0.00 N ATOM 99 CA HIS A 8 3.602 -1.404 3.109 1.00 0.00 C ATOM 100 C HIS A 8 4.943 -1.629 2.409 1.00 0.00 C ATOM 101 O HIS A 8 5.891 -2.108 2.999 1.00 0.00 O ATOM 102 CB HIS A 8 2.632 -2.540 2.787 1.00 0.00 C ATOM 103 CG HIS A 8 3.277 -3.856 3.122 1.00 0.00 C ATOM 104 ND1 HIS A 8 4.314 -4.543 2.542 1.00 0.00 N flip ATOM 105 CD2 HIS A 8 2.858 -4.634 4.190 1.00 0.00 C flip ATOM 106 CE1 HIS A 8 4.538 -5.728 3.236 1.00 0.00 C flip ATOM 107 NE2 HIS A 8 3.634 -5.732 4.220 1.00 0.00 N flip ATOM 0 H HIS A 8 2.299 -0.319 1.809 1.00 0.00 H new ATOM 0 HA HIS A 8 3.809 -1.337 4.177 1.00 0.00 H new ATOM 0 HB2 HIS A 8 1.710 -2.419 3.356 1.00 0.00 H new ATOM 0 HB3 HIS A 8 2.361 -2.513 1.732 1.00 0.00 H new ATOM 0 HD2 HIS A 8 2.055 -4.401 4.873 1.00 0.00 H new ATOM 0 HE1 HIS A 8 5.282 -6.482 3.025 1.00 0.00 H new ATOM 0 HE2 HIS A 8 3.543 -6.477 4.910 1.00 0.00 H new ATOM 115 N PHE A 9 5.028 -1.285 1.155 1.00 0.00 N ATOM 116 CA PHE A 9 6.307 -1.478 0.413 1.00 0.00 C ATOM 117 C PHE A 9 7.132 -0.189 0.436 1.00 0.00 C ATOM 118 O PHE A 9 8.346 -0.215 0.469 1.00 0.00 O ATOM 119 CB PHE A 9 5.887 -1.820 -1.016 1.00 0.00 C ATOM 120 CG PHE A 9 5.522 -3.283 -1.097 1.00 0.00 C ATOM 121 CD1 PHE A 9 6.517 -4.241 -1.330 1.00 0.00 C ATOM 122 CD2 PHE A 9 4.189 -3.681 -0.938 1.00 0.00 C ATOM 123 CE1 PHE A 9 6.178 -5.597 -1.405 1.00 0.00 C ATOM 124 CE2 PHE A 9 3.851 -5.037 -1.013 1.00 0.00 C ATOM 125 CZ PHE A 9 4.845 -5.995 -1.246 1.00 0.00 C ATOM 0 H PHE A 9 4.267 -0.878 0.610 1.00 0.00 H new ATOM 0 HA PHE A 9 6.927 -2.259 0.854 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.038 -1.205 -1.314 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.699 -1.598 -1.708 1.00 0.00 H new ATOM 0 HD1 PHE A 9 7.545 -3.934 -1.452 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.422 -2.942 -0.758 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.944 -6.336 -1.585 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.823 -5.345 -0.891 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.584 -7.041 -1.303 1.00 0.00 H new ATOM 135 N MET A 10 6.477 0.937 0.430 1.00 0.00 N ATOM 136 CA MET A 10 7.211 2.230 0.463 1.00 0.00 C ATOM 137 C MET A 10 7.066 2.846 1.850 1.00 0.00 C ATOM 138 O MET A 10 7.829 3.709 2.237 1.00 0.00 O ATOM 139 CB MET A 10 6.531 3.104 -0.591 1.00 0.00 C ATOM 140 CG MET A 10 7.480 3.311 -1.773 1.00 0.00 C ATOM 141 SD MET A 10 8.994 4.120 -1.197 1.00 0.00 S ATOM 142 CE MET A 10 9.060 5.407 -2.467 1.00 0.00 C ATOM 0 H MET A 10 5.460 1.017 0.404 1.00 0.00 H new ATOM 0 HA MET A 10 8.276 2.120 0.259 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.609 2.632 -0.930 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.257 4.066 -0.159 1.00 0.00 H new ATOM 0 HG2 MET A 10 7.720 2.352 -2.233 1.00 0.00 H new ATOM 0 HG3 MET A 10 6.998 3.920 -2.538 1.00 0.00 H new ATOM 0 HE1 MET A 10 9.934 6.036 -2.302 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.127 4.944 -3.451 1.00 0.00 H new ATOM 0 HE3 MET A 10 8.158 6.017 -2.414 1.00 0.00 H new HETATM 152 N NH2 A 11 6.100 2.427 2.618 1.00 0.00 N TER 155 NH2 A 11