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+ -114:sc= 0.0929 (180deg=0) USER MOD Single : A 2 ASN : amide:sc=-0.00783 X(o=-0.0078,f=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.186 X(o=-0.19,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.115 X(o=-0.12,f=-0.0098) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.443 12.100 3.919 1.00 53.11 N ATOM 2 CA GLY A 1 -0.801 10.958 3.098 1.00 70.44 C ATOM 3 C GLY A 1 -0.591 9.639 3.818 1.00 54.31 C ATOM 4 O GLY A 1 -0.023 9.604 4.908 1.00 31.22 O ATOM 0 H1 GLY A 1 -1.296 12.656 4.131 1.00 53.11 H new ATOM 0 H2 GLY A 1 -0.016 11.769 4.808 1.00 53.11 H new ATOM 0 H3 GLY A 1 0.240 12.695 3.408 1.00 53.11 H new ATOM 0 HA2 GLY A 1 -1.846 11.043 2.798 1.00 70.44 H new ATOM 0 HA3 GLY A 1 -0.205 10.969 2.185 1.00 70.44 H new ATOM 10 N ASN A 2 -1.051 8.554 3.205 1.00 34.33 N ATOM 11 CA ASN A 2 -0.913 7.226 3.794 1.00 44.32 C ATOM 12 C ASN A 2 0.174 6.426 3.084 1.00 22.13 C ATOM 13 O ASN A 2 0.800 6.910 2.140 1.00 44.12 O ATOM 14 CB ASN A 2 -2.243 6.475 3.726 1.00 22.53 C ATOM 15 CG ASN A 2 -3.100 6.703 4.957 1.00 74.51 C ATOM 16 OD1 ASN A 2 -4.136 7.363 4.892 1.00 53.10 O ATOM 17 ND2 ASN A 2 -2.670 6.154 6.088 1.00 52.55 N ATOM 0 H ASN A 2 -1.523 8.567 2.301 1.00 34.33 H new ATOM 0 HA ASN A 2 -0.625 7.347 4.838 1.00 44.32 H new ATOM 0 HB2 ASN A 2 -2.792 6.794 2.840 1.00 22.53 H new ATOM 0 HB3 ASN A 2 -2.049 5.408 3.614 1.00 22.53 H new ATOM 0 HD21 ASN A 2 -3.205 6.272 6.948 1.00 52.55 H new ATOM 0 HD22 ASN A 2 -1.805 5.614 6.096 1.00 52.55 H new ATOM 24 N HIS A 3 0.392 5.198 3.542 1.00 61.12 N ATOM 25 CA HIS A 3 1.403 4.329 2.950 1.00 40.20 C ATOM 26 C HIS A 3 0.856 3.627 1.711 1.00 14.03 C ATOM 27 O HIS A 3 -0.227 3.955 1.226 1.00 65.12 O ATOM 28 CB HIS A 3 1.878 3.291 3.969 1.00 21.21 C ATOM 29 CG HIS A 3 3.374 3.188 4.068 1.00 24.34 C ATOM 30 ND1 HIS A 3 4.134 4.086 4.800 1.00 3.30 N ATOM 31 CD2 HIS A 3 4.225 2.279 3.515 1.00 11.33 C ATOM 32 CE1 HIS A 3 5.400 3.713 4.680 1.00 73.15 C ATOM 33 NE2 HIS A 3 5.505 2.625 3.912 1.00 65.30 N ATOM 0 H HIS A 3 -0.118 4.782 4.321 1.00 61.12 H new ATOM 0 HA HIS A 3 2.249 4.949 2.654 1.00 40.20 H new ATOM 0 HB2 HIS A 3 1.474 3.544 4.949 1.00 21.21 H new ATOM 0 HB3 HIS A 3 1.472 2.316 3.699 1.00 21.21 H new ATOM 0 HD2 HIS A 3 3.952 1.445 2.885 1.00 11.33 H new ATOM 0 HE1 HIS A 3 6.235 4.220 5.141 1.00 73.15 H new ATOM 0 HE2 HIS A 3 6.367 2.140 3.664 1.00 65.30 H new ATOM 41 N TRP A 4 1.613 2.661 1.202 1.00 64.42 N ATOM 42 CA TRP A 4 1.204 1.913 0.019 1.00 14.34 C ATOM 43 C TRP A 4 0.851 0.474 0.379 1.00 11.11 C ATOM 44 O TRP A 4 -0.173 -0.050 -0.058 1.00 33.33 O ATOM 45 CB TRP A 4 2.317 1.931 -1.030 1.00 11.22 C ATOM 46 CG TRP A 4 3.647 1.496 -0.494 1.00 35.11 C ATOM 47 CD1 TRP A 4 4.569 2.277 0.143 1.00 75.21 C ATOM 48 CD2 TRP A 4 4.203 0.177 -0.548 1.00 41.24 C ATOM 49 NE1 TRP A 4 5.666 1.523 0.489 1.00 22.33 N ATOM 50 CE2 TRP A 4 5.465 0.232 0.076 1.00 61.55 C ATOM 51 CE3 TRP A 4 3.757 -1.043 -1.061 1.00 61.45 C ATOM 52 CZ2 TRP A 4 6.283 -0.888 0.198 1.00 52.24 C ATOM 53 CZ3 TRP A 4 4.571 -2.154 -0.940 1.00 60.24 C ATOM 54 CH2 TRP A 4 5.823 -2.070 -0.314 1.00 22.33 C ATOM 0 H TRP A 4 2.513 2.378 1.590 1.00 64.42 H new ATOM 0 HA TRP A 4 0.316 2.392 -0.394 1.00 14.34 H new ATOM 0 HB2 TRP A 4 2.037 1.280 -1.858 1.00 11.22 H new ATOM 0 HB3 TRP A 4 2.409 2.939 -1.434 1.00 11.22 H new ATOM 0 HD1 TRP A 4 4.454 3.332 0.345 1.00 75.21 H new ATOM 0 HE1 TRP A 4 6.494 1.868 0.974 1.00 22.33 H new ATOM 0 HE3 TRP A 4 2.794 -1.117 -1.544 1.00 61.45 H new ATOM 0 HZ2 TRP A 4 7.247 -0.826 0.680 1.00 52.24 H new ATOM 0 HZ3 TRP A 4 4.237 -3.102 -1.334 1.00 60.24 H new ATOM 0 HH2 TRP A 4 6.436 -2.956 -0.235 1.00 22.33 H new ATOM 65 N ALA A 5 1.704 -0.158 1.177 1.00 25.13 N ATOM 66 CA ALA A 5 1.480 -1.535 1.597 1.00 64.41 C ATOM 67 C ALA A 5 0.094 -1.703 2.213 1.00 15.21 C ATOM 68 O ALA A 5 -0.493 -2.783 2.157 1.00 30.44 O ATOM 69 CB ALA A 5 2.553 -1.967 2.586 1.00 14.13 C ATOM 0 H ALA A 5 2.557 0.262 1.546 1.00 25.13 H new ATOM 0 HA ALA A 5 1.537 -2.171 0.714 1.00 64.41 H new ATOM 0 HB1 ALA A 5 2.373 -2.998 2.891 1.00 14.13 H new ATOM 0 HB2 ALA A 5 3.533 -1.894 2.114 1.00 14.13 H new ATOM 0 HB3 ALA A 5 2.523 -1.319 3.462 1.00 14.13 H new ATOM 75 N VAL A 6 -0.422 -0.628 2.798 1.00 13.03 N ATOM 76 CA VAL A 6 -1.742 -0.656 3.423 1.00 53.33 C ATOM 77 C VAL A 6 -2.788 -1.212 2.467 1.00 62.42 C ATOM 78 O VAL A 6 -3.772 -1.820 2.893 1.00 51.22 O ATOM 79 CB VAL A 6 -2.172 0.748 3.882 1.00 45.40 C ATOM 80 CG1 VAL A 6 -1.222 1.280 4.945 1.00 32.43 C ATOM 81 CG2 VAL A 6 -2.245 1.698 2.697 1.00 42.34 C ATOM 0 H VAL A 6 0.052 0.274 2.853 1.00 13.03 H new ATOM 0 HA VAL A 6 -1.670 -1.307 4.294 1.00 53.33 H new ATOM 0 HB VAL A 6 -3.166 0.676 4.323 1.00 45.40 H new ATOM 0 HG11 VAL A 6 -1.544 2.274 5.256 1.00 32.43 H new ATOM 0 HG12 VAL A 6 -1.227 0.611 5.806 1.00 32.43 H new ATOM 0 HG13 VAL A 6 -0.213 1.337 4.536 1.00 32.43 H new ATOM 0 HG21 VAL A 6 -2.551 2.686 3.041 1.00 42.34 H new ATOM 0 HG22 VAL A 6 -1.265 1.766 2.224 1.00 42.34 H new ATOM 0 HG23 VAL A 6 -2.971 1.324 1.975 1.00 42.34 H new ATOM 91 N GLY A 7 -2.574 -1.002 1.173 1.00 52.42 N ATOM 92 CA GLY A 7 -3.510 -1.488 0.176 1.00 71.33 C ATOM 93 C GLY A 7 -2.862 -2.436 -0.814 1.00 61.24 C ATOM 94 O GLY A 7 -3.510 -3.351 -1.324 1.00 13.35 O ATOM 0 H GLY A 7 -1.768 -0.503 0.796 1.00 52.42 H new ATOM 0 HA2 GLY A 7 -4.335 -1.996 0.674 1.00 71.33 H new ATOM 0 HA3 GLY A 7 -3.936 -0.641 -0.362 1.00 71.33 H new ATOM 98 N HIS A 8 -1.580 -2.218 -1.086 1.00 74.42 N ATOM 99 CA HIS A 8 -0.844 -3.060 -2.023 1.00 54.43 C ATOM 100 C HIS A 8 -0.467 -4.390 -1.379 1.00 63.32 C ATOM 101 O HIS A 8 -0.178 -5.368 -2.069 1.00 52.34 O ATOM 102 CB HIS A 8 0.413 -2.340 -2.508 1.00 3.41 C ATOM 103 CG HIS A 8 0.414 -2.042 -3.982 1.00 53.10 C ATOM 104 ND1 HIS A 8 1.545 -2.180 -4.768 1.00 31.32 N ATOM 105 CD2 HIS A 8 -0.600 -1.613 -4.785 1.00 14.45 C ATOM 106 CE1 HIS A 8 1.206 -1.841 -6.004 1.00 4.30 C ATOM 107 NE2 HIS A 8 -0.082 -1.490 -6.063 1.00 1.42 N ATOM 0 H HIS A 8 -1.029 -1.466 -0.672 1.00 74.42 H new ATOM 0 HA HIS A 8 -1.491 -3.262 -2.877 1.00 54.43 H new ATOM 0 HB2 HIS A 8 0.519 -1.405 -1.958 1.00 3.41 H new ATOM 0 HB3 HIS A 8 1.284 -2.950 -2.270 1.00 3.41 H new ATOM 0 HD2 HIS A 8 -1.616 -1.408 -4.482 1.00 14.45 H new ATOM 0 HE1 HIS A 8 1.879 -1.848 -6.848 1.00 4.30 H new ATOM 0 HE2 HIS A 8 -0.589 -1.188 -6.895 1.00 1.42 H new ATOM 115 N LEU A 9 -0.471 -4.420 -0.050 1.00 43.32 N ATOM 116 CA LEU A 9 -0.129 -5.630 0.689 1.00 32.00 C ATOM 117 C LEU A 9 -1.276 -6.054 1.601 1.00 73.22 C ATOM 118 O LEU A 9 -1.962 -7.040 1.334 1.00 35.10 O ATOM 119 CB LEU A 9 1.139 -5.405 1.516 1.00 25.23 C ATOM 120 CG LEU A 9 2.464 -5.632 0.788 1.00 4.41 C ATOM 121 CD1 LEU A 9 3.637 -5.324 1.705 1.00 4.11 C ATOM 122 CD2 LEU A 9 2.551 -7.061 0.270 1.00 45.31 C ATOM 0 H LEU A 9 -0.707 -3.620 0.537 1.00 43.32 H new ATOM 0 HA LEU A 9 0.051 -6.428 -0.032 1.00 32.00 H new ATOM 0 HB2 LEU A 9 1.126 -4.383 1.894 1.00 25.23 H new ATOM 0 HB3 LEU A 9 1.106 -6.066 2.382 1.00 25.23 H new ATOM 0 HG LEU A 9 2.508 -4.954 -0.065 1.00 4.41 H new ATOM 0 HD11 LEU A 9 4.571 -5.491 1.169 1.00 4.11 H new ATOM 0 HD12 LEU A 9 3.584 -4.284 2.026 1.00 4.11 H new ATOM 0 HD13 LEU A 9 3.597 -5.976 2.578 1.00 4.11 H new ATOM 0 HD21 LEU A 9 3.501 -7.204 -0.245 1.00 45.31 H new ATOM 0 HD22 LEU A 9 2.484 -7.756 1.107 1.00 45.31 H new ATOM 0 HD23 LEU A 9 1.731 -7.247 -0.423 1.00 45.31 H new ATOM 134 N MET A 10 -1.479 -5.301 2.677 1.00 22.53 N ATOM 135 CA MET A 10 -2.546 -5.597 3.626 1.00 72.52 C ATOM 136 C MET A 10 -3.683 -4.588 3.497 1.00 65.44 C ATOM 137 O MET A 10 -4.790 -4.820 3.985 1.00 70.13 O ATOM 138 CB MET A 10 -2.001 -5.590 5.056 1.00 62.33 C ATOM 139 CG MET A 10 -1.658 -4.202 5.569 1.00 50.14 C ATOM 140 SD MET A 10 -0.426 -4.233 6.887 1.00 10.34 S ATOM 141 CE MET A 10 0.942 -3.395 6.091 1.00 25.24 C ATOM 0 H MET A 10 -0.919 -4.482 2.913 1.00 22.53 H new ATOM 0 HA MET A 10 -2.937 -6.589 3.399 1.00 72.52 H new ATOM 0 HB2 MET A 10 -2.739 -6.041 5.719 1.00 62.33 H new ATOM 0 HB3 MET A 10 -1.109 -6.215 5.099 1.00 62.33 H new ATOM 0 HG2 MET A 10 -1.286 -3.595 4.743 1.00 50.14 H new ATOM 0 HG3 MET A 10 -2.564 -3.720 5.935 1.00 50.14 H new ATOM 0 HE1 MET A 10 1.783 -3.335 6.781 1.00 25.24 H new ATOM 0 HE2 MET A 10 1.241 -3.950 5.202 1.00 25.24 H new ATOM 0 HE3 MET A 10 0.635 -2.389 5.805 1.00 25.24 H new TER 151 MET A 10