USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 84 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -123:sc= 1.01 (180deg=-1.15!) USER MOD Single : A 2 ASN : amide:sc= -4.04! K(o=-4!,f=-1.3) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -95:sc= 0.22 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 5.041 -1.645 9.444 1.00 0.00 N ATOM 8 CA MET A 1 4.555 -0.602 8.547 1.00 0.00 C ATOM 9 C MET A 1 5.298 -0.634 7.215 1.00 0.00 C ATOM 10 O MET A 1 6.334 0.011 7.055 1.00 0.00 O ATOM 11 CB MET A 1 4.702 0.780 9.196 1.00 0.00 C ATOM 12 CG MET A 1 6.059 1.019 9.843 1.00 0.00 C ATOM 13 SD MET A 1 6.258 0.133 11.401 1.00 0.00 S ATOM 14 CE MET A 1 7.914 0.632 11.865 1.00 0.00 C ATOM 0 H1 MET A 1 4.248 -2.254 9.730 1.00 0.00 H new ATOM 0 H2 MET A 1 5.758 -2.217 8.955 1.00 0.00 H new ATOM 0 H3 MET A 1 5.463 -1.208 10.288 1.00 0.00 H new ATOM 0 HA MET A 1 3.499 -0.792 8.357 1.00 0.00 H new ATOM 0 HB2 MET A 1 4.532 1.546 8.439 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.925 0.900 9.951 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.844 0.711 9.153 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.189 2.087 10.019 1.00 0.00 H new ATOM 0 HE1 MET A 1 8.183 0.164 12.812 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.618 0.320 11.093 1.00 0.00 H new ATOM 0 HE3 MET A 1 7.951 1.716 11.973 1.00 0.00 H new ATOM 24 N ASN A 2 4.768 -1.396 6.262 1.00 0.00 N ATOM 25 CA ASN A 2 5.386 -1.498 4.945 1.00 0.00 C ATOM 26 C ASN A 2 4.672 -0.613 3.937 1.00 0.00 C ATOM 27 O ASN A 2 3.461 -0.716 3.741 1.00 0.00 O ATOM 28 CB ASN A 2 5.393 -2.945 4.445 1.00 0.00 C ATOM 29 CG ASN A 2 5.641 -3.048 2.945 1.00 0.00 C ATOM 30 OD1 ASN A 2 5.183 -3.989 2.297 1.00 0.00 O ATOM 31 ND2 ASN A 2 6.365 -2.079 2.381 1.00 0.00 N ATOM 0 H ASN A 2 3.918 -1.948 6.376 1.00 0.00 H new ATOM 0 HA ASN A 2 6.417 -1.158 5.046 1.00 0.00 H new ATOM 0 HB2 ASN A 2 6.163 -3.505 4.976 1.00 0.00 H new ATOM 0 HB3 ASN A 2 4.438 -3.412 4.684 1.00 0.00 H new ATOM 0 HD21 ASN A 2 6.556 -2.102 1.379 1.00 0.00 H new ATOM 0 HD22 ASN A 2 6.728 -1.315 2.952 1.00 0.00 H new ATOM 38 N TRP A 3 5.444 0.253 3.303 1.00 0.00 N ATOM 39 CA TRP A 3 4.925 1.155 2.294 1.00 0.00 C ATOM 40 C TRP A 3 6.069 1.740 1.489 1.00 0.00 C ATOM 41 O TRP A 3 6.238 1.399 0.319 1.00 0.00 O ATOM 42 CB TRP A 3 4.075 2.260 2.925 1.00 0.00 C ATOM 43 CG TRP A 3 4.725 2.972 4.070 1.00 0.00 C ATOM 44 CD1 TRP A 3 4.820 2.544 5.357 1.00 0.00 C ATOM 45 CD2 TRP A 3 5.362 4.247 4.025 1.00 0.00 C ATOM 46 NE1 TRP A 3 5.463 3.485 6.123 1.00 0.00 N ATOM 47 CE2 TRP A 3 5.807 4.541 5.323 1.00 0.00 C ATOM 48 CE3 TRP A 3 5.592 5.165 3.008 1.00 0.00 C ATOM 49 CZ2 TRP A 3 6.470 5.724 5.629 1.00 0.00 C ATOM 50 CZ3 TRP A 3 6.253 6.340 3.306 1.00 0.00 C ATOM 51 CH2 TRP A 3 6.684 6.613 4.611 1.00 0.00 C ATOM 0 H TRP A 3 6.445 0.349 3.474 1.00 0.00 H new ATOM 0 HA TRP A 3 4.278 0.591 1.623 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.824 2.991 2.156 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.137 1.826 3.270 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.444 1.600 5.724 1.00 0.00 H new ATOM 0 HE1 TRP A 3 5.653 3.410 7.122 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.259 4.963 2.001 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 6.804 5.934 6.634 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 6.440 7.059 2.522 1.00 0.00 H new ATOM 0 HH2 TRP A 3 7.194 7.542 4.817 1.00 0.00 H new ATOM 62 N THR A 4 6.872 2.576 2.145 1.00 0.00 N ATOM 63 CA THR A 4 8.007 3.239 1.518 1.00 0.00 C ATOM 64 C THR A 4 7.838 3.306 0.001 1.00 0.00 C ATOM 65 O THR A 4 8.780 3.068 -0.754 1.00 0.00 O ATOM 66 CB THR A 4 9.330 2.525 1.858 1.00 0.00 C ATOM 67 OG1 THR A 4 9.355 2.186 3.249 1.00 0.00 O ATOM 68 CG2 THR A 4 10.526 3.409 1.533 1.00 0.00 C ATOM 0 H THR A 4 6.751 2.811 3.130 1.00 0.00 H new ATOM 0 HA THR A 4 8.044 4.254 1.914 1.00 0.00 H new ATOM 0 HB THR A 4 9.392 1.619 1.255 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.197 1.731 3.460 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.447 2.882 1.782 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.522 3.650 0.470 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.467 4.329 2.114 1.00 0.00 H new ATOM 76 N GLY A 5 6.625 3.637 -0.438 1.00 0.00 N ATOM 77 CA GLY A 5 6.350 3.700 -1.857 1.00 0.00 C ATOM 78 C GLY A 5 4.998 4.315 -2.177 1.00 0.00 C ATOM 79 O GLY A 5 4.441 4.070 -3.243 1.00 0.00 O ATOM 0 H GLY A 5 5.833 3.861 0.164 1.00 0.00 H new ATOM 0 HA2 GLY A 5 7.131 4.281 -2.347 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.392 2.694 -2.274 1.00 0.00 H new ATOM 83 N LEU A 6 4.462 5.096 -1.245 1.00 0.00 N ATOM 84 CA LEU A 6 3.173 5.760 -1.442 1.00 0.00 C ATOM 85 C LEU A 6 3.366 7.254 -1.670 1.00 0.00 C ATOM 86 O LEU A 6 2.452 8.052 -1.465 1.00 0.00 O ATOM 87 CB LEU A 6 2.280 5.541 -0.225 1.00 0.00 C ATOM 88 CG LEU A 6 2.980 5.712 1.124 1.00 0.00 C ATOM 89 CD1 LEU A 6 3.199 7.183 1.450 1.00 0.00 C ATOM 90 CD2 LEU A 6 2.191 5.036 2.229 1.00 0.00 C ATOM 0 H LEU A 6 4.899 5.287 -0.343 1.00 0.00 H new ATOM 0 HA LEU A 6 2.698 5.329 -2.323 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.444 6.238 -0.275 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.861 4.536 -0.276 1.00 0.00 H new ATOM 0 HG LEU A 6 3.957 5.233 1.053 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.698 7.271 2.415 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.819 7.639 0.678 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.237 7.694 1.491 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.707 5.170 3.179 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.197 5.480 2.290 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.101 3.972 2.013 1.00 0.00 H new ATOM 102 N TYR A 7 4.563 7.616 -2.104 1.00 0.00 N ATOM 103 CA TYR A 7 4.908 9.009 -2.341 1.00 0.00 C ATOM 104 C TYR A 7 5.894 9.172 -3.501 1.00 0.00 C ATOM 105 O TYR A 7 5.799 10.129 -4.270 1.00 0.00 O ATOM 106 CB TYR A 7 5.510 9.604 -1.068 1.00 0.00 C ATOM 107 CG TYR A 7 6.706 8.831 -0.571 1.00 0.00 C ATOM 108 CD1 TYR A 7 6.614 7.466 -0.380 1.00 0.00 C ATOM 109 CD2 TYR A 7 7.924 9.450 -0.321 1.00 0.00 C ATOM 110 CE1 TYR A 7 7.680 6.731 0.042 1.00 0.00 C ATOM 111 CE2 TYR A 7 9.013 8.715 0.114 1.00 0.00 C ATOM 112 CZ TYR A 7 8.886 7.353 0.293 1.00 0.00 C ATOM 113 OH TYR A 7 9.965 6.612 0.719 1.00 0.00 O ATOM 0 H TYR A 7 5.318 6.958 -2.301 1.00 0.00 H new ATOM 0 HA TYR A 7 3.994 9.537 -2.613 1.00 0.00 H new ATOM 0 HB2 TYR A 7 5.804 10.636 -1.258 1.00 0.00 H new ATOM 0 HB3 TYR A 7 4.749 9.628 -0.288 1.00 0.00 H new ATOM 0 HD1 TYR A 7 5.674 6.970 -0.570 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.022 10.515 -0.468 1.00 0.00 H new ATOM 0 HE1 TYR A 7 7.582 5.664 0.180 1.00 0.00 H new ATOM 0 HE2 TYR A 7 9.955 9.204 0.312 1.00 0.00 H new ATOM 0 HH TYR A 7 10.737 7.202 0.848 1.00 0.00 H new ATOM 123 N THR A 8 6.839 8.239 -3.628 1.00 0.00 N ATOM 124 CA THR A 8 7.848 8.318 -4.686 1.00 0.00 C ATOM 125 C THR A 8 7.828 7.105 -5.611 1.00 0.00 C ATOM 126 O THR A 8 8.766 6.889 -6.378 1.00 0.00 O ATOM 127 CB THR A 8 9.262 8.456 -4.095 1.00 0.00 C ATOM 128 OG1 THR A 8 9.498 7.418 -3.134 1.00 0.00 O ATOM 129 CG2 THR A 8 9.443 9.816 -3.438 1.00 0.00 C ATOM 0 H THR A 8 6.927 7.427 -3.017 1.00 0.00 H new ATOM 0 HA THR A 8 7.595 9.203 -5.269 1.00 0.00 H new ATOM 0 HB THR A 8 9.982 8.365 -4.908 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.289 7.750 -2.236 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.450 9.891 -3.027 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.294 10.601 -4.180 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.714 9.932 -2.636 1.00 0.00 H new ATOM 137 N LEU A 9 6.759 6.327 -5.549 1.00 0.00 N ATOM 138 CA LEU A 9 6.632 5.141 -6.393 1.00 0.00 C ATOM 139 C LEU A 9 5.175 4.843 -6.685 1.00 0.00 C ATOM 140 O LEU A 9 4.793 4.549 -7.818 1.00 0.00 O ATOM 141 CB LEU A 9 7.296 3.937 -5.724 1.00 0.00 C ATOM 142 CG LEU A 9 8.826 3.940 -5.767 1.00 0.00 C ATOM 143 CD1 LEU A 9 9.381 2.769 -4.978 1.00 0.00 C ATOM 144 CD2 LEU A 9 9.321 3.896 -7.205 1.00 0.00 C ATOM 0 H LEU A 9 5.968 6.491 -4.927 1.00 0.00 H new ATOM 0 HA LEU A 9 7.138 5.339 -7.338 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.976 3.896 -4.683 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.935 3.028 -6.205 1.00 0.00 H new ATOM 0 HG LEU A 9 9.181 4.864 -5.310 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.470 2.786 -5.019 1.00 0.00 H new ATOM 0 HD12 LEU A 9 9.056 2.843 -3.940 1.00 0.00 H new ATOM 0 HD13 LEU A 9 9.016 1.836 -5.407 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.411 3.899 -7.215 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.956 2.989 -7.688 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.951 4.768 -7.744 1.00 0.00 H new ATOM 156 N LEU A 10 4.379 4.930 -5.643 1.00 0.00 N ATOM 157 CA LEU A 10 2.943 4.691 -5.725 1.00 0.00 C ATOM 158 C LEU A 10 2.635 3.331 -6.343 1.00 0.00 C ATOM 159 O LEU A 10 1.497 3.051 -6.721 1.00 0.00 O ATOM 160 CB LEU A 10 2.283 5.818 -6.514 1.00 0.00 C ATOM 161 CG LEU A 10 2.841 7.213 -6.207 1.00 0.00 C ATOM 162 CD1 LEU A 10 1.899 8.290 -6.722 1.00 0.00 C ATOM 163 CD2 LEU A 10 3.093 7.381 -4.710 1.00 0.00 C ATOM 0 H LEU A 10 4.705 5.169 -4.707 1.00 0.00 H new ATOM 0 HA LEU A 10 2.534 4.678 -4.715 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.402 5.618 -7.579 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.213 5.813 -6.306 1.00 0.00 H new ATOM 0 HG LEU A 10 3.796 7.320 -6.722 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.312 9.273 -6.495 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.782 8.186 -7.801 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.927 8.184 -6.240 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.489 8.378 -4.517 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.157 7.251 -4.167 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.813 6.634 -4.376 1.00 0.00 H new