USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 96 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 SER N :NH3+ -110:sc= -3.69! (180deg=-5.88!) USER MOD Single : A 1 SER OG : rot 104:sc= 1.16 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= -0.142 K(o=-0.14,f=-0.99) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 2.992 -0.332 4.655 1.00 0.00 N ATOM 2 CA SER A 1 2.036 -0.756 3.605 1.00 0.00 C ATOM 3 C SER A 1 2.736 -0.785 2.245 1.00 0.00 C ATOM 4 O SER A 1 3.957 -0.923 2.173 1.00 0.00 O ATOM 5 CB SER A 1 0.852 0.208 3.591 1.00 0.00 C ATOM 6 OG SER A 1 0.795 0.911 4.832 1.00 0.00 O ATOM 0 H1 SER A 1 3.211 -1.140 5.272 1.00 0.00 H new ATOM 0 H2 SER A 1 3.867 0.010 4.210 1.00 0.00 H new ATOM 0 H3 SER A 1 2.570 0.432 5.221 1.00 0.00 H new ATOM 0 HA SER A 1 1.670 -1.761 3.817 1.00 0.00 H new ATOM 0 HB2 SER A 1 0.953 0.913 2.766 1.00 0.00 H new ATOM 0 HB3 SER A 1 -0.076 -0.341 3.429 1.00 0.00 H new ATOM 0 HG SER A 1 1.127 1.824 4.706 1.00 0.00 H new ATOM 14 N ARG A 2 1.945 -0.687 1.177 1.00 0.00 N ATOM 15 CA ARG A 2 2.471 -0.743 -0.187 1.00 0.00 C ATOM 16 C ARG A 2 3.521 0.333 -0.463 1.00 0.00 C ATOM 17 O ARG A 2 4.589 0.037 -0.994 1.00 0.00 O ATOM 18 CB ARG A 2 1.321 -0.582 -1.189 1.00 0.00 C ATOM 19 CG ARG A 2 1.720 -1.157 -2.554 1.00 0.00 C ATOM 20 CD ARG A 2 0.730 -0.667 -3.604 1.00 0.00 C ATOM 21 NE ARG A 2 0.795 0.776 -3.653 1.00 0.00 N ATOM 22 CZ ARG A 2 1.767 1.395 -4.299 1.00 0.00 C ATOM 23 NH1 ARG A 2 1.934 2.652 -4.086 1.00 0.00 N1+ ATOM 24 NH2 ARG A 2 2.530 0.748 -5.141 1.00 0.00 N ATOM 0 H ARG A 2 0.933 -0.568 1.231 1.00 0.00 H new ATOM 0 HA ARG A 2 2.955 -1.713 -0.300 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.432 -1.092 -0.818 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.064 0.472 -1.292 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.731 -0.844 -2.814 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.723 -2.246 -2.518 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.970 -1.091 -4.579 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.280 -0.993 -3.355 1.00 0.00 H new ATOM 0 HE ARG A 2 0.078 1.326 -3.180 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.324 3.144 -3.433 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.676 3.157 -4.570 1.00 0.00 H new ATOM 0 HH21 ARG A 2 2.378 -0.247 -5.306 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.277 1.238 -5.633 1.00 0.00 H new ATOM 38 N PHE A 3 3.205 1.580 -0.141 1.00 0.00 N ATOM 39 CA PHE A 3 4.137 2.675 -0.414 1.00 0.00 C ATOM 40 C PHE A 3 5.390 2.600 0.452 1.00 0.00 C ATOM 41 O PHE A 3 6.499 2.845 -0.025 1.00 0.00 O ATOM 42 CB PHE A 3 3.449 4.025 -0.211 1.00 0.00 C ATOM 43 CG PHE A 3 3.637 4.807 -1.480 1.00 0.00 C ATOM 44 CD1 PHE A 3 4.921 5.223 -1.857 1.00 0.00 C ATOM 45 CD2 PHE A 3 2.544 5.065 -2.307 1.00 0.00 C ATOM 46 CE1 PHE A 3 5.109 5.892 -3.066 1.00 0.00 C ATOM 47 CE2 PHE A 3 2.730 5.743 -3.509 1.00 0.00 C ATOM 48 CZ PHE A 3 4.012 6.154 -3.887 1.00 0.00 C ATOM 0 H PHE A 3 2.329 1.860 0.301 1.00 0.00 H new ATOM 0 HA PHE A 3 4.448 2.574 -1.454 1.00 0.00 H new ATOM 0 HB2 PHE A 3 2.389 3.889 0.005 1.00 0.00 H new ATOM 0 HB3 PHE A 3 3.882 4.555 0.637 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.764 5.026 -1.212 1.00 0.00 H new ATOM 0 HD2 PHE A 3 1.556 4.740 -2.016 1.00 0.00 H new ATOM 0 HE1 PHE A 3 6.098 6.206 -3.365 1.00 0.00 H new ATOM 0 HE2 PHE A 3 1.885 5.951 -4.149 1.00 0.00 H new ATOM 0 HZ PHE A 3 4.154 6.678 -4.821 1.00 0.00 H new ATOM 58 N GLU A 4 5.219 2.283 1.724 1.00 0.00 N ATOM 59 CA GLU A 4 6.349 2.209 2.631 1.00 0.00 C ATOM 60 C GLU A 4 7.387 1.192 2.151 1.00 0.00 C ATOM 61 O GLU A 4 8.581 1.376 2.377 1.00 0.00 O ATOM 62 CB GLU A 4 5.863 1.832 4.027 1.00 0.00 C ATOM 63 CG GLU A 4 4.860 2.879 4.530 1.00 0.00 C ATOM 64 CD GLU A 4 3.439 2.399 4.293 1.00 0.00 C ATOM 65 OE1 GLU A 4 3.187 1.859 3.233 1.00 0.00 O ATOM 66 OE2 GLU A 4 2.620 2.563 5.177 1.00 0.00 O1- ATOM 0 H GLU A 4 4.315 2.074 2.149 1.00 0.00 H new ATOM 0 HA GLU A 4 6.826 3.189 2.658 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.395 0.848 4.005 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.709 1.768 4.711 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.017 3.063 5.593 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.023 3.826 4.015 1.00 0.00 H new ATOM 73 N LEU A 5 6.942 0.125 1.486 1.00 0.00 N ATOM 74 CA LEU A 5 7.860 -0.886 1.000 1.00 0.00 C ATOM 75 C LEU A 5 8.882 -0.279 0.059 1.00 0.00 C ATOM 76 O LEU A 5 10.063 -0.619 0.104 1.00 0.00 O ATOM 77 CB LEU A 5 7.076 -1.955 0.252 1.00 0.00 C ATOM 78 CG LEU A 5 6.419 -2.907 1.250 1.00 0.00 C ATOM 79 CD1 LEU A 5 4.967 -3.147 0.848 1.00 0.00 C ATOM 80 CD2 LEU A 5 7.165 -4.248 1.255 1.00 0.00 C ATOM 0 H LEU A 5 5.960 -0.054 1.277 1.00 0.00 H new ATOM 0 HA LEU A 5 8.381 -1.320 1.853 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.316 -1.490 -0.375 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.740 -2.510 -0.411 1.00 0.00 H new ATOM 0 HG LEU A 5 6.458 -2.463 2.245 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.500 -3.826 1.561 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.429 -2.199 0.844 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.933 -3.587 -0.148 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.693 -4.924 1.968 1.00 0.00 H new ATOM 0 HD22 LEU A 5 7.128 -4.688 0.259 1.00 0.00 H new ATOM 0 HD23 LEU A 5 8.204 -4.085 1.542 1.00 0.00 H new ATOM 92 N ILE A 6 8.412 0.606 -0.802 1.00 0.00 N ATOM 93 CA ILE A 6 9.279 1.248 -1.776 1.00 0.00 C ATOM 94 C ILE A 6 10.460 1.917 -1.081 1.00 0.00 C ATOM 95 O ILE A 6 11.619 1.682 -1.423 1.00 0.00 O ATOM 96 CB ILE A 6 8.469 2.295 -2.552 1.00 0.00 C ATOM 97 CG1 ILE A 6 7.084 1.738 -2.907 1.00 0.00 C ATOM 98 CG2 ILE A 6 9.203 2.674 -3.839 1.00 0.00 C ATOM 99 CD1 ILE A 6 7.227 0.349 -3.518 1.00 0.00 C ATOM 0 H ILE A 6 7.435 0.897 -0.847 1.00 0.00 H new ATOM 0 HA ILE A 6 9.667 0.496 -2.463 1.00 0.00 H new ATOM 0 HB ILE A 6 8.352 3.178 -1.924 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.461 1.690 -2.014 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.583 2.404 -3.609 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.621 3.418 -4.384 1.00 0.00 H new ATOM 0 HG22 ILE A 6 10.181 3.088 -3.592 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.331 1.787 -4.460 1.00 0.00 H new ATOM 0 HD11 ILE A 6 6.241 -0.042 -3.768 1.00 0.00 H new ATOM 0 HD12 ILE A 6 7.833 0.410 -4.422 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.710 -0.316 -2.802 1.00 0.00 H new ATOM 111 N VAL A 7 10.155 2.745 -0.100 1.00 0.00 N ATOM 112 CA VAL A 7 11.196 3.437 0.650 1.00 0.00 C ATOM 113 C VAL A 7 11.847 2.489 1.661 1.00 0.00 C ATOM 114 O VAL A 7 13.054 2.542 1.892 1.00 0.00 O ATOM 115 CB VAL A 7 10.606 4.656 1.373 1.00 0.00 C ATOM 116 CG1 VAL A 7 10.175 5.706 0.349 1.00 0.00 C ATOM 117 CG2 VAL A 7 9.387 4.242 2.200 1.00 0.00 C ATOM 0 H VAL A 7 9.203 2.957 0.198 1.00 0.00 H new ATOM 0 HA VAL A 7 11.960 3.777 -0.050 1.00 0.00 H new ATOM 0 HB VAL A 7 11.368 5.071 2.032 1.00 0.00 H new ATOM 0 HG11 VAL A 7 9.757 6.569 0.867 1.00 0.00 H new ATOM 0 HG12 VAL A 7 11.039 6.018 -0.238 1.00 0.00 H new ATOM 0 HG13 VAL A 7 9.421 5.280 -0.313 1.00 0.00 H new ATOM 0 HG21 VAL A 7 8.978 5.116 2.708 1.00 0.00 H new ATOM 0 HG22 VAL A 7 8.629 3.816 1.543 1.00 0.00 H new ATOM 0 HG23 VAL A 7 9.685 3.499 2.940 1.00 0.00 H new ATOM 127 N HIS A 8 11.026 1.646 2.281 1.00 0.00 N ATOM 128 CA HIS A 8 11.503 0.705 3.297 1.00 0.00 C ATOM 129 C HIS A 8 12.453 -0.349 2.724 1.00 0.00 C ATOM 130 O HIS A 8 13.425 -0.734 3.383 1.00 0.00 O ATOM 131 CB HIS A 8 10.301 0.007 3.935 1.00 0.00 C ATOM 132 CG HIS A 8 10.759 -0.992 4.959 1.00 0.00 C ATOM 133 ND1 HIS A 8 10.528 -2.353 4.816 1.00 0.00 N ATOM 134 CD2 HIS A 8 11.398 -0.841 6.163 1.00 0.00 C ATOM 135 CE1 HIS A 8 11.019 -2.962 5.912 1.00 0.00 C ATOM 136 NE2 HIS A 8 11.557 -2.087 6.767 1.00 0.00 N ATOM 0 H HIS A 8 10.024 1.593 2.099 1.00 0.00 H new ATOM 0 HA HIS A 8 12.062 1.277 4.038 1.00 0.00 H new ATOM 0 HB2 HIS A 8 9.650 0.745 4.403 1.00 0.00 H new ATOM 0 HB3 HIS A 8 9.713 -0.494 3.166 1.00 0.00 H new ATOM 0 HD2 HIS A 8 11.728 0.099 6.579 1.00 0.00 H new ATOM 0 HE1 HIS A 8 10.982 -4.028 6.080 1.00 0.00 H new ATOM 0 HE2 HIS A 8 11.991 -2.288 7.668 1.00 0.00 H new ATOM 144 N GLN A 9 12.163 -0.842 1.523 1.00 0.00 N ATOM 145 CA GLN A 9 13.001 -1.881 0.918 1.00 0.00 C ATOM 146 C GLN A 9 14.470 -1.469 0.904 1.00 0.00 C ATOM 147 O GLN A 9 15.363 -2.318 0.988 1.00 0.00 O ATOM 148 CB GLN A 9 12.523 -2.186 -0.507 1.00 0.00 C ATOM 149 CG GLN A 9 12.623 -0.934 -1.383 1.00 0.00 C ATOM 150 CD GLN A 9 13.524 -1.202 -2.581 1.00 0.00 C ATOM 151 OE1 GLN A 9 14.746 -1.259 -2.439 1.00 0.00 O ATOM 152 NE2 GLN A 9 12.997 -1.378 -3.756 1.00 0.00 N ATOM 0 H GLN A 9 11.369 -0.547 0.955 1.00 0.00 H new ATOM 0 HA GLN A 9 12.909 -2.782 1.525 1.00 0.00 H new ATOM 0 HB2 GLN A 9 13.125 -2.987 -0.936 1.00 0.00 H new ATOM 0 HB3 GLN A 9 11.492 -2.540 -0.484 1.00 0.00 H new ATOM 0 HG2 GLN A 9 11.630 -0.639 -1.724 1.00 0.00 H new ATOM 0 HG3 GLN A 9 13.019 -0.103 -0.799 1.00 0.00 H new ATOM 0 HE21 GLN A 9 11.985 -1.331 -3.873 1.00 0.00 H new ATOM 0 HE22 GLN A 9 13.596 -1.563 -4.561 1.00 0.00 H new ATOM 161 N ARG A 10 14.718 -0.169 0.809 1.00 0.00 N ATOM 162 CA ARG A 10 16.078 0.330 0.794 1.00 0.00 C ATOM 163 C ARG A 10 16.707 0.226 2.180 1.00 0.00 C ATOM 164 O ARG A 10 17.841 0.658 2.385 1.00 0.00 O ATOM 165 CB ARG A 10 16.095 1.774 0.323 1.00 0.00 C ATOM 166 CG ARG A 10 16.057 1.786 -1.206 1.00 0.00 C ATOM 167 CD ARG A 10 17.465 2.029 -1.761 1.00 0.00 C ATOM 168 NE ARG A 10 17.583 3.393 -2.270 1.00 0.00 N ATOM 169 CZ ARG A 10 17.976 4.404 -1.491 1.00 0.00 C ATOM 170 NH1 ARG A 10 18.040 5.612 -1.973 1.00 0.00 N1+ ATOM 171 NH2 ARG A 10 18.345 4.181 -0.260 1.00 0.00 N ATOM 0 H ARG A 10 13.998 0.551 0.742 1.00 0.00 H new ATOM 0 HA ARG A 10 16.662 -0.280 0.104 1.00 0.00 H new ATOM 0 HB2 ARG A 10 15.239 2.314 0.727 1.00 0.00 H new ATOM 0 HB3 ARG A 10 16.991 2.280 0.684 1.00 0.00 H new ATOM 0 HG2 ARG A 10 15.670 0.837 -1.576 1.00 0.00 H new ATOM 0 HG3 ARG A 10 15.379 2.565 -1.556 1.00 0.00 H new ATOM 0 HD2 ARG A 10 18.205 1.861 -0.979 1.00 0.00 H new ATOM 0 HD3 ARG A 10 17.676 1.317 -2.559 1.00 0.00 H new ATOM 0 HE ARG A 10 17.359 3.578 -3.248 1.00 0.00 H new ATOM 0 HH11 ARG A 10 17.790 5.787 -2.946 1.00 0.00 H new ATOM 0 HH12 ARG A 10 18.340 6.384 -1.377 1.00 0.00 H new ATOM 0 HH21 ARG A 10 18.334 3.231 0.112 1.00 0.00 H new ATOM 0 HH22 ARG A 10 18.644 4.956 0.331 1.00 0.00 H new HETATM 185 N NH2 A 11 16.040 -0.330 3.149 1.00 0.00 N TER 188 NH2 A 11