USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 72 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 GLY N :NH3+ 169:sc= -0.0335 (180deg=-0.152) USER MOD Single : A 2 ASN : amide:sc= -0.214 X(o=-0.21,f=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.17 X(o=-0.17,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.169 X(o=-0.17,f=-0.069) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.064 10.845 2.024 1.00 22.53 N ATOM 2 CA GLY A 1 -1.004 10.955 3.009 1.00 72.43 C ATOM 3 C GLY A 1 -0.785 9.663 3.771 1.00 74.03 C ATOM 4 O GLY A 1 -0.352 9.680 4.923 1.00 2.43 O ATOM 0 H1 GLY A 1 -2.302 11.791 1.663 1.00 22.53 H new ATOM 0 H2 GLY A 1 -1.746 10.244 1.237 1.00 22.53 H new ATOM 0 H3 GLY A 1 -2.905 10.421 2.465 1.00 22.53 H new ATOM 0 HA2 GLY A 1 -0.078 11.241 2.511 1.00 72.43 H new ATOM 0 HA3 GLY A 1 -1.247 11.751 3.712 1.00 72.43 H new ATOM 10 N ASN A 2 -1.084 8.540 3.128 1.00 32.44 N ATOM 11 CA ASN A 2 -0.920 7.233 3.753 1.00 62.24 C ATOM 12 C ASN A 2 0.158 6.421 3.042 1.00 52.44 C ATOM 13 O ASN A 2 0.755 6.881 2.068 1.00 54.24 O ATOM 14 CB ASN A 2 -2.244 6.466 3.738 1.00 44.03 C ATOM 15 CG ASN A 2 -3.080 6.733 4.976 1.00 54.14 C ATOM 16 OD1 ASN A 2 -3.456 5.807 5.695 1.00 23.31 O ATOM 17 ND2 ASN A 2 -3.373 8.003 5.228 1.00 23.43 N ATOM 0 H ASN A 2 -1.442 8.509 2.173 1.00 32.44 H new ATOM 0 HA ASN A 2 -0.610 7.390 4.786 1.00 62.24 H new ATOM 0 HB2 ASN A 2 -2.813 6.746 2.851 1.00 44.03 H new ATOM 0 HB3 ASN A 2 -2.041 5.398 3.663 1.00 44.03 H new ATOM 0 HD21 ASN A 2 -3.932 8.245 6.046 1.00 23.43 H new ATOM 0 HD22 ASN A 2 -3.039 8.737 4.603 1.00 23.43 H new ATOM 24 N HIS A 3 0.402 5.210 3.535 1.00 50.44 N ATOM 25 CA HIS A 3 1.408 4.334 2.946 1.00 34.23 C ATOM 26 C HIS A 3 0.858 3.632 1.708 1.00 75.03 C ATOM 27 O HIS A 3 -0.221 3.967 1.220 1.00 61.41 O ATOM 28 CB HIS A 3 1.875 3.296 3.967 1.00 65.55 C ATOM 29 CG HIS A 3 3.371 3.197 4.083 1.00 10.24 C ATOM 30 ND1 HIS A 3 4.116 4.072 4.857 1.00 70.25 N ATOM 31 CD2 HIS A 3 4.234 2.313 3.509 1.00 34.50 C ATOM 32 CE1 HIS A 3 5.386 3.711 4.741 1.00 40.13 C ATOM 33 NE2 HIS A 3 5.507 2.652 3.936 1.00 13.14 N ATOM 0 H HIS A 3 -0.083 4.814 4.340 1.00 50.44 H new ATOM 0 HA HIS A 3 2.258 4.948 2.649 1.00 34.23 H new ATOM 0 HB2 HIS A 3 1.459 3.546 4.943 1.00 65.55 H new ATOM 0 HB3 HIS A 3 1.475 2.321 3.690 1.00 65.55 H new ATOM 0 HD2 HIS A 3 3.974 1.501 2.846 1.00 34.50 H new ATOM 0 HE1 HIS A 3 6.211 4.206 5.231 1.00 40.13 H new ATOM 0 HE2 HIS A 3 6.375 2.181 3.683 1.00 13.14 H new ATOM 41 N TRP A 4 1.608 2.659 1.204 1.00 53.12 N ATOM 42 CA TRP A 4 1.196 1.910 0.021 1.00 44.12 C ATOM 43 C TRP A 4 0.846 0.471 0.383 1.00 15.44 C ATOM 44 O TRP A 4 -0.177 -0.056 -0.053 1.00 1.03 O ATOM 45 CB TRP A 4 2.305 1.929 -1.032 1.00 71.03 C ATOM 46 CG TRP A 4 3.639 1.502 -0.498 1.00 20.25 C ATOM 47 CD1 TRP A 4 4.564 2.291 0.123 1.00 44.13 C ATOM 48 CD2 TRP A 4 4.197 0.184 -0.539 1.00 32.30 C ATOM 49 NE1 TRP A 4 5.664 1.544 0.471 1.00 15.23 N ATOM 50 CE2 TRP A 4 5.462 0.247 0.075 1.00 51.51 C ATOM 51 CE3 TRP A 4 3.750 -1.043 -1.035 1.00 31.44 C ATOM 52 CZ2 TRP A 4 6.283 -0.870 0.206 1.00 53.32 C ATOM 53 CZ3 TRP A 4 4.566 -2.151 -0.905 1.00 2.02 C ATOM 54 CH2 TRP A 4 5.820 -2.059 -0.289 1.00 45.44 C ATOM 0 H TRP A 4 2.504 2.370 1.595 1.00 53.12 H new ATOM 0 HA TRP A 4 0.307 2.388 -0.390 1.00 44.12 H new ATOM 0 HB2 TRP A 4 2.025 1.273 -1.856 1.00 71.03 H new ATOM 0 HB3 TRP A 4 2.391 2.936 -1.441 1.00 71.03 H new ATOM 0 HD1 TRP A 4 4.448 3.348 0.313 1.00 44.13 H new ATOM 0 HE1 TRP A 4 6.495 1.897 0.946 1.00 15.23 H new ATOM 0 HE3 TRP A 4 2.784 -1.124 -1.511 1.00 31.44 H new ATOM 0 HZ2 TRP A 4 7.250 -0.801 0.681 1.00 53.32 H new ATOM 0 HZ3 TRP A 4 4.230 -3.105 -1.285 1.00 2.02 H new ATOM 0 HH2 TRP A 4 6.434 -2.943 -0.203 1.00 45.44 H new ATOM 65 N ALA A 5 1.701 -0.158 1.181 1.00 74.34 N ATOM 66 CA ALA A 5 1.480 -1.537 1.603 1.00 2.02 C ATOM 67 C ALA A 5 0.094 -1.707 2.215 1.00 25.14 C ATOM 68 O ALA A 5 -0.493 -2.788 2.157 1.00 14.04 O ATOM 69 CB ALA A 5 2.552 -1.965 2.593 1.00 41.43 C ATOM 0 H ALA A 5 2.553 0.264 1.549 1.00 74.34 H new ATOM 0 HA ALA A 5 1.541 -2.175 0.721 1.00 2.02 H new ATOM 0 HB1 ALA A 5 2.374 -2.996 2.899 1.00 41.43 H new ATOM 0 HB2 ALA A 5 3.532 -1.890 2.123 1.00 41.43 H new ATOM 0 HB3 ALA A 5 2.519 -1.316 3.468 1.00 41.43 H new ATOM 75 N VAL A 6 -0.424 -0.634 2.803 1.00 22.34 N ATOM 76 CA VAL A 6 -1.744 -0.664 3.426 1.00 23.53 C ATOM 77 C VAL A 6 -2.790 -1.219 2.468 1.00 0.11 C ATOM 78 O VAL A 6 -3.772 -1.827 2.890 1.00 21.44 O ATOM 79 CB VAL A 6 -2.176 0.738 3.890 1.00 32.32 C ATOM 80 CG1 VAL A 6 -1.223 1.271 4.948 1.00 72.31 C ATOM 81 CG2 VAL A 6 -2.258 1.689 2.706 1.00 54.01 C ATOM 0 H VAL A 6 0.049 0.268 2.862 1.00 22.34 H new ATOM 0 HA VAL A 6 -1.671 -1.318 4.295 1.00 23.53 H new ATOM 0 HB VAL A 6 -3.168 0.663 4.336 1.00 32.32 H new ATOM 0 HG11 VAL A 6 -1.546 2.263 5.262 1.00 72.31 H new ATOM 0 HG12 VAL A 6 -1.222 0.601 5.807 1.00 72.31 H new ATOM 0 HG13 VAL A 6 -0.217 1.332 4.534 1.00 72.31 H new ATOM 0 HG21 VAL A 6 -2.565 2.676 3.053 1.00 54.01 H new ATOM 0 HG22 VAL A 6 -1.281 1.760 2.228 1.00 54.01 H new ATOM 0 HG23 VAL A 6 -2.987 1.314 1.988 1.00 54.01 H new ATOM 91 N GLY A 7 -2.575 -1.005 1.174 1.00 22.35 N ATOM 92 CA GLY A 7 -3.509 -1.489 0.175 1.00 73.02 C ATOM 93 C GLY A 7 -2.860 -2.436 -0.815 1.00 64.40 C ATOM 94 O GLY A 7 -3.506 -3.353 -1.323 1.00 60.41 O ATOM 0 H GLY A 7 -1.769 -0.504 0.799 1.00 22.35 H new ATOM 0 HA2 GLY A 7 -4.336 -1.998 0.671 1.00 73.02 H new ATOM 0 HA3 GLY A 7 -3.933 -0.641 -0.363 1.00 73.02 H new ATOM 98 N HIS A 8 -1.578 -2.214 -1.091 1.00 30.34 N ATOM 99 CA HIS A 8 -0.843 -3.055 -2.028 1.00 40.54 C ATOM 100 C HIS A 8 -0.465 -4.385 -1.383 1.00 54.51 C ATOM 101 O HIS A 8 -0.171 -5.361 -2.075 1.00 33.22 O ATOM 102 CB HIS A 8 0.415 -2.334 -2.513 1.00 13.44 C ATOM 103 CG HIS A 8 0.412 -2.027 -3.985 1.00 11.33 C ATOM 104 ND1 HIS A 8 1.568 -2.029 -4.747 1.00 21.13 N ATOM 105 CD2 HIS A 8 -0.627 -1.711 -4.808 1.00 73.41 C ATOM 106 CE1 HIS A 8 1.218 -1.722 -5.988 1.00 61.44 C ATOM 107 NE2 HIS A 8 -0.100 -1.520 -6.073 1.00 30.04 N ATOM 0 H HIS A 8 -1.028 -1.460 -0.679 1.00 30.34 H new ATOM 0 HA HIS A 8 -1.490 -3.257 -2.882 1.00 40.54 H new ATOM 0 HB2 HIS A 8 0.525 -1.402 -1.958 1.00 13.44 H new ATOM 0 HB3 HIS A 8 1.286 -2.948 -2.282 1.00 13.44 H new ATOM 0 HD2 HIS A 8 -1.666 -1.626 -4.526 1.00 73.41 H new ATOM 0 HE1 HIS A 8 1.905 -1.646 -6.818 1.00 61.44 H new ATOM 0 HE2 HIS A 8 -0.621 -1.271 -6.914 1.00 30.04 H new ATOM 115 N LEU A 9 -0.474 -4.416 -0.055 1.00 74.43 N ATOM 116 CA LEU A 9 -0.131 -5.627 0.684 1.00 32.24 C ATOM 117 C LEU A 9 -1.276 -6.048 1.599 1.00 64.31 C ATOM 118 O LEU A 9 -1.981 -7.018 1.322 1.00 31.14 O ATOM 119 CB LEU A 9 1.140 -5.405 1.506 1.00 2.33 C ATOM 120 CG LEU A 9 2.462 -5.629 0.772 1.00 13.44 C ATOM 121 CD1 LEU A 9 3.638 -5.323 1.685 1.00 51.04 C ATOM 122 CD2 LEU A 9 2.547 -7.055 0.249 1.00 32.42 C ATOM 0 H LEU A 9 -0.715 -3.617 0.532 1.00 74.43 H new ATOM 0 HA LEU A 9 0.046 -6.425 -0.037 1.00 32.24 H new ATOM 0 HB2 LEU A 9 1.128 -4.384 1.888 1.00 2.33 H new ATOM 0 HB3 LEU A 9 1.110 -6.069 2.370 1.00 2.33 H new ATOM 0 HG LEU A 9 2.503 -4.949 -0.079 1.00 13.44 H new ATOM 0 HD11 LEU A 9 4.570 -5.488 1.145 1.00 51.04 H new ATOM 0 HD12 LEU A 9 3.586 -4.284 2.010 1.00 51.04 H new ATOM 0 HD13 LEU A 9 3.602 -5.977 2.556 1.00 51.04 H new ATOM 0 HD21 LEU A 9 3.495 -7.196 -0.271 1.00 32.42 H new ATOM 0 HD22 LEU A 9 2.483 -7.753 1.084 1.00 32.42 H new ATOM 0 HD23 LEU A 9 1.724 -7.239 -0.441 1.00 32.42 H new ATOM 134 N MET A 10 -1.456 -5.311 2.690 1.00 31.02 N ATOM 135 CA MET A 10 -2.518 -5.606 3.645 1.00 62.53 C ATOM 136 C MET A 10 -3.649 -4.589 3.532 1.00 34.42 C ATOM 137 O MET A 10 -4.814 -4.957 3.376 1.00 1.45 O ATOM 138 CB MET A 10 -1.963 -5.612 5.071 1.00 34.33 C ATOM 139 CG MET A 10 -1.605 -4.229 5.590 1.00 71.21 C ATOM 140 SD MET A 10 -0.490 -4.286 7.005 1.00 64.40 S ATOM 141 CE MET A 10 1.085 -3.987 6.208 1.00 53.22 C ATOM 0 H MET A 10 -0.880 -4.505 2.935 1.00 31.02 H new ATOM 0 HA MET A 10 -2.917 -6.594 3.413 1.00 62.53 H new ATOM 0 HB2 MET A 10 -2.700 -6.061 5.737 1.00 34.33 H new ATOM 0 HB3 MET A 10 -1.076 -6.244 5.104 1.00 34.33 H new ATOM 0 HG2 MET A 10 -1.140 -3.654 4.789 1.00 71.21 H new ATOM 0 HG3 MET A 10 -2.517 -3.704 5.872 1.00 71.21 H new ATOM 0 HE1 MET A 10 1.878 -3.992 6.956 1.00 53.22 H new ATOM 0 HE2 MET A 10 1.275 -4.769 5.472 1.00 53.22 H new ATOM 0 HE3 MET A 10 1.063 -3.018 5.710 1.00 53.22 H new TER 151 MET A 10