USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.347 X(o=-0.35,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.108 X(o=-0.11,f=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.345 10.918 1.721 1.00 71.13 N ATOM 2 CA GLY A 1 -0.774 10.965 3.106 1.00 45.13 C ATOM 3 C GLY A 1 -0.569 9.645 3.822 1.00 41.14 C ATOM 4 O GLY A 1 0.002 9.604 4.911 1.00 30.35 O ATOM 0 H1 GLY A 1 -0.506 11.844 1.276 1.00 71.13 H new ATOM 0 H2 GLY A 1 0.668 10.685 1.679 1.00 71.13 H new ATOM 0 H3 GLY A 1 -0.889 10.191 1.214 1.00 71.13 H new ATOM 0 HA2 GLY A 1 -0.222 11.747 3.628 1.00 45.13 H new ATOM 0 HA3 GLY A 1 -1.829 11.237 3.147 1.00 45.13 H new ATOM 10 N ASN A 2 -1.036 8.562 3.209 1.00 40.31 N ATOM 11 CA ASN A 2 -0.902 7.233 3.796 1.00 43.14 C ATOM 12 C ASN A 2 0.184 6.432 3.085 1.00 21.21 C ATOM 13 O ASN A 2 0.815 6.917 2.145 1.00 65.44 O ATOM 14 CB ASN A 2 -2.235 6.485 3.724 1.00 73.45 C ATOM 15 CG ASN A 2 -3.092 6.712 4.954 1.00 40.22 C ATOM 16 OD1 ASN A 2 -3.232 5.828 5.799 1.00 24.10 O ATOM 17 ND2 ASN A 2 -3.672 7.903 5.059 1.00 35.51 N ATOM 0 H ASN A 2 -1.510 8.578 2.306 1.00 40.31 H new ATOM 0 HA ASN A 2 -0.616 7.351 4.841 1.00 43.14 H new ATOM 0 HB2 ASN A 2 -2.782 6.808 2.838 1.00 73.45 H new ATOM 0 HB3 ASN A 2 -2.044 5.418 3.609 1.00 73.45 H new ATOM 0 HD21 ASN A 2 -4.261 8.114 5.864 1.00 35.51 H new ATOM 0 HD22 ASN A 2 -3.528 8.606 4.334 1.00 35.51 H new ATOM 24 N HIS A 3 0.396 5.201 3.539 1.00 61.33 N ATOM 25 CA HIS A 3 1.405 4.329 2.946 1.00 3.21 C ATOM 26 C HIS A 3 0.855 3.626 1.709 1.00 60.13 C ATOM 27 O HIS A 3 -0.229 3.954 1.228 1.00 31.24 O ATOM 28 CB HIS A 3 1.880 3.293 3.965 1.00 65.43 C ATOM 29 CG HIS A 3 3.378 3.179 4.052 1.00 22.12 C ATOM 30 ND1 HIS A 3 4.148 4.053 4.801 1.00 54.13 N ATOM 31 CD2 HIS A 3 4.219 2.278 3.470 1.00 0.32 C ATOM 32 CE1 HIS A 3 5.411 3.675 4.663 1.00 62.45 C ATOM 33 NE2 HIS A 3 5.503 2.607 3.867 1.00 10.31 N ATOM 0 H HIS A 3 -0.117 4.784 4.316 1.00 61.33 H new ATOM 0 HA HIS A 3 2.252 4.947 2.647 1.00 3.21 H new ATOM 0 HB2 HIS A 3 1.486 3.554 4.947 1.00 65.43 H new ATOM 0 HB3 HIS A 3 1.464 2.320 3.703 1.00 65.43 H new ATOM 0 HD2 HIS A 3 3.937 1.462 2.822 1.00 0.32 H new ATOM 0 HE1 HIS A 3 6.252 4.165 5.131 1.00 62.45 H new ATOM 0 HE2 HIS A 3 6.361 2.123 3.601 1.00 10.31 H new ATOM 41 N TRP A 4 1.611 2.659 1.200 1.00 42.31 N ATOM 42 CA TRP A 4 1.199 1.910 0.018 1.00 43.33 C ATOM 43 C TRP A 4 0.847 0.472 0.381 1.00 74.32 C ATOM 44 O TRP A 4 -0.177 -0.054 -0.053 1.00 23.33 O ATOM 45 CB TRP A 4 2.310 1.928 -1.033 1.00 35.31 C ATOM 46 CG TRP A 4 3.641 1.493 -0.499 1.00 60.20 C ATOM 47 CD1 TRP A 4 4.564 2.275 0.133 1.00 60.34 C ATOM 48 CD2 TRP A 4 4.197 0.175 -0.552 1.00 23.41 C ATOM 49 NE1 TRP A 4 5.662 1.521 0.477 1.00 31.31 N ATOM 50 CE2 TRP A 4 5.460 0.230 0.067 1.00 65.45 C ATOM 51 CE3 TRP A 4 3.750 -1.048 -1.063 1.00 4.44 C ATOM 52 CZ2 TRP A 4 6.279 -0.890 0.188 1.00 2.21 C ATOM 53 CZ3 TRP A 4 4.563 -2.158 -0.942 1.00 53.51 C ATOM 54 CH2 TRP A 4 5.816 -2.073 -0.320 1.00 73.21 C ATOM 0 H TRP A 4 2.511 2.376 1.587 1.00 42.31 H new ATOM 0 HA TRP A 4 0.310 2.388 -0.395 1.00 43.33 H new ATOM 0 HB2 TRP A 4 2.028 1.277 -1.860 1.00 35.31 H new ATOM 0 HB3 TRP A 4 2.401 2.936 -1.438 1.00 35.31 H new ATOM 0 HD1 TRP A 4 4.449 3.330 0.333 1.00 60.34 H new ATOM 0 HE1 TRP A 4 6.492 1.867 0.959 1.00 31.31 H new ATOM 0 HE3 TRP A 4 2.786 -1.123 -1.544 1.00 4.44 H new ATOM 0 HZ2 TRP A 4 7.245 -0.827 0.666 1.00 2.21 H new ATOM 0 HZ3 TRP A 4 4.228 -3.107 -1.333 1.00 53.51 H new ATOM 0 HH2 TRP A 4 6.428 -2.959 -0.240 1.00 73.21 H new ATOM 65 N ALA A 5 1.702 -0.159 1.178 1.00 45.25 N ATOM 66 CA ALA A 5 1.480 -1.536 1.601 1.00 1.21 C ATOM 67 C ALA A 5 0.094 -1.705 2.214 1.00 20.51 C ATOM 68 O ALA A 5 -0.494 -2.785 2.157 1.00 33.12 O ATOM 69 CB ALA A 5 2.553 -1.964 2.591 1.00 60.32 C ATOM 0 H ALA A 5 2.556 0.262 1.544 1.00 45.25 H new ATOM 0 HA ALA A 5 1.539 -2.175 0.720 1.00 1.21 H new ATOM 0 HB1 ALA A 5 2.374 -2.994 2.898 1.00 60.32 H new ATOM 0 HB2 ALA A 5 3.533 -1.891 2.120 1.00 60.32 H new ATOM 0 HB3 ALA A 5 2.521 -1.314 3.465 1.00 60.32 H new ATOM 75 N VAL A 6 -0.423 -0.631 2.802 1.00 1.34 N ATOM 76 CA VAL A 6 -1.742 -0.660 3.425 1.00 43.04 C ATOM 77 C VAL A 6 -2.789 -1.215 2.469 1.00 52.21 C ATOM 78 O VAL A 6 -3.771 -1.823 2.892 1.00 1.43 O ATOM 79 CB VAL A 6 -2.173 0.743 3.887 1.00 4.41 C ATOM 80 CG1 VAL A 6 -1.222 1.275 4.948 1.00 14.00 C ATOM 81 CG2 VAL A 6 -2.249 1.694 2.702 1.00 41.41 C ATOM 0 H VAL A 6 0.051 0.270 2.860 1.00 1.34 H new ATOM 0 HA VAL A 6 -1.669 -1.313 4.294 1.00 43.04 H new ATOM 0 HB VAL A 6 -3.166 0.670 4.330 1.00 4.41 H new ATOM 0 HG11 VAL A 6 -1.545 2.268 5.261 1.00 14.00 H new ATOM 0 HG12 VAL A 6 -1.224 0.605 5.808 1.00 14.00 H new ATOM 0 HG13 VAL A 6 -0.214 1.334 4.537 1.00 14.00 H new ATOM 0 HG21 VAL A 6 -2.555 2.682 3.047 1.00 41.41 H new ATOM 0 HG22 VAL A 6 -1.270 1.763 2.227 1.00 41.41 H new ATOM 0 HG23 VAL A 6 -2.976 1.320 1.981 1.00 41.41 H new ATOM 91 N GLY A 7 -2.574 -1.002 1.173 1.00 65.51 N ATOM 92 CA GLY A 7 -3.509 -1.487 0.175 1.00 64.01 C ATOM 93 C GLY A 7 -2.861 -2.433 -0.814 1.00 53.23 C ATOM 94 O GLY A 7 -3.508 -3.347 -1.328 1.00 65.14 O ATOM 0 H GLY A 7 -1.768 -0.502 0.797 1.00 65.51 H new ATOM 0 HA2 GLY A 7 -4.335 -1.996 0.672 1.00 64.01 H new ATOM 0 HA3 GLY A 7 -3.934 -0.639 -0.363 1.00 64.01 H new ATOM 98 N HIS A 8 -1.577 -2.215 -1.086 1.00 0.54 N ATOM 99 CA HIS A 8 -0.841 -3.055 -2.024 1.00 72.04 C ATOM 100 C HIS A 8 -0.466 -4.386 -1.380 1.00 73.43 C ATOM 101 O HIS A 8 -0.176 -5.363 -2.073 1.00 52.05 O ATOM 102 CB HIS A 8 0.417 -2.334 -2.507 1.00 72.30 C ATOM 103 CG HIS A 8 0.419 -2.033 -3.980 1.00 4.22 C ATOM 104 ND1 HIS A 8 1.546 -2.188 -4.770 1.00 30.44 N ATOM 105 CD2 HIS A 8 -0.590 -1.586 -4.780 1.00 71.12 C ATOM 106 CE1 HIS A 8 1.209 -1.841 -6.003 1.00 71.04 C ATOM 107 NE2 HIS A 8 -0.072 -1.470 -6.058 1.00 51.32 N ATOM 0 H HIS A 8 -1.026 -1.464 -0.670 1.00 0.54 H new ATOM 0 HA HIS A 8 -1.486 -3.255 -2.880 1.00 72.04 H new ATOM 0 HB2 HIS A 8 0.523 -1.400 -1.955 1.00 72.30 H new ATOM 0 HB3 HIS A 8 1.288 -2.945 -2.270 1.00 72.30 H new ATOM 0 HD2 HIS A 8 -1.602 -1.364 -4.474 1.00 71.12 H new ATOM 0 HE1 HIS A 8 1.880 -1.856 -6.849 1.00 71.04 H new ATOM 0 HE2 HIS A 8 -0.576 -1.159 -6.888 1.00 51.32 H new ATOM 115 N LEU A 9 -0.471 -4.419 -0.052 1.00 2.55 N ATOM 116 CA LEU A 9 -0.131 -5.630 0.685 1.00 74.01 C ATOM 117 C LEU A 9 -1.280 -6.055 1.595 1.00 53.35 C ATOM 118 O LEU A 9 -1.961 -7.044 1.331 1.00 15.22 O ATOM 119 CB LEU A 9 1.136 -5.408 1.513 1.00 22.43 C ATOM 120 CG LEU A 9 2.461 -5.633 0.785 1.00 71.43 C ATOM 121 CD1 LEU A 9 3.634 -5.327 1.704 1.00 70.54 C ATOM 122 CD2 LEU A 9 2.548 -7.061 0.265 1.00 1.24 C ATOM 0 H LEU A 9 -0.707 -3.620 0.536 1.00 2.55 H new ATOM 0 HA LEU A 9 0.049 -6.426 -0.037 1.00 74.01 H new ATOM 0 HB2 LEU A 9 1.123 -4.387 1.894 1.00 22.43 H new ATOM 0 HB3 LEU A 9 1.102 -6.071 2.377 1.00 22.43 H new ATOM 0 HG LEU A 9 2.506 -4.954 -0.066 1.00 71.43 H new ATOM 0 HD11 LEU A 9 4.569 -5.493 1.168 1.00 70.54 H new ATOM 0 HD12 LEU A 9 3.581 -4.288 2.028 1.00 70.54 H new ATOM 0 HD13 LEU A 9 3.594 -5.981 2.575 1.00 70.54 H new ATOM 0 HD21 LEU A 9 3.498 -7.203 -0.251 1.00 1.24 H new ATOM 0 HD22 LEU A 9 2.481 -7.757 1.101 1.00 1.24 H new ATOM 0 HD23 LEU A 9 1.728 -7.246 -0.428 1.00 1.24 H new ATOM 134 N MET A 10 -1.487 -5.298 2.668 1.00 31.22 N ATOM 135 CA MET A 10 -2.556 -5.595 3.615 1.00 42.32 C ATOM 136 C MET A 10 -3.774 -4.715 3.353 1.00 64.21 C ATOM 137 O MET A 10 -4.900 -5.207 3.259 1.00 50.02 O ATOM 138 CB MET A 10 -2.065 -5.391 5.050 1.00 73.12 C ATOM 139 CG MET A 10 -1.727 -3.946 5.378 1.00 21.23 C ATOM 140 SD MET A 10 -0.850 -3.776 6.944 1.00 23.13 S ATOM 141 CE MET A 10 0.581 -2.830 6.430 1.00 72.44 C ATOM 0 H MET A 10 -0.930 -4.476 2.903 1.00 31.22 H new ATOM 0 HA MET A 10 -2.847 -6.637 3.482 1.00 42.32 H new ATOM 0 HB2 MET A 10 -2.832 -5.742 5.741 1.00 73.12 H new ATOM 0 HB3 MET A 10 -1.182 -6.008 5.214 1.00 73.12 H new ATOM 0 HG2 MET A 10 -1.117 -3.529 4.577 1.00 21.23 H new ATOM 0 HG3 MET A 10 -2.646 -3.361 5.416 1.00 21.23 H new ATOM 0 HE1 MET A 10 1.223 -2.644 7.291 1.00 72.44 H new ATOM 0 HE2 MET A 10 1.137 -3.390 5.678 1.00 72.44 H new ATOM 0 HE3 MET A 10 0.256 -1.879 6.007 1.00 72.44 H new TER 151 MET A 10