USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 109 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 4 SER OG : rot -29:sc= 0.043 USER MOD Single : A 5 SER OG : rot -90:sc= 1.29 USER MOD Single : A 8 THR OG1 : rot -86:sc= 1.25 USER MOD Single : A 10 GLN :FLIP amide:sc= 0 F(o=-1.5!,f=0) USER MOD ----------------------------------------------------------------- ATOM 51 N SER A 4 6.190 0.399 -3.596 1.00 0.00 N ATOM 52 CA SER A 4 5.737 -0.722 -4.426 1.00 0.00 C ATOM 53 C SER A 4 4.343 -0.482 -5.013 1.00 0.00 C ATOM 54 O SER A 4 4.029 -0.981 -6.086 1.00 0.00 O ATOM 55 CB SER A 4 5.733 -2.018 -3.614 1.00 0.00 C ATOM 56 OG SER A 4 4.852 -1.926 -2.508 1.00 0.00 O ATOM 0 HA SER A 4 6.439 -0.808 -5.255 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.434 -2.849 -4.252 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.742 -2.233 -3.262 1.00 0.00 H new ATOM 0 HG SER A 4 4.795 -0.994 -2.212 1.00 0.00 H new ATOM 62 N SER A 5 3.514 0.285 -4.314 1.00 0.00 N ATOM 63 CA SER A 5 2.162 0.590 -4.790 1.00 0.00 C ATOM 64 C SER A 5 2.196 1.352 -6.110 1.00 0.00 C ATOM 65 O SER A 5 1.705 0.876 -7.131 1.00 0.00 O ATOM 66 CB SER A 5 1.420 1.418 -3.748 1.00 0.00 C ATOM 67 OG SER A 5 0.304 2.093 -4.310 1.00 0.00 O ATOM 0 H SER A 5 3.750 0.708 -3.417 1.00 0.00 H new ATOM 0 HA SER A 5 1.644 -0.355 -4.952 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.083 0.769 -2.940 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.102 2.146 -3.309 1.00 0.00 H new ATOM 0 HG SER A 5 0.583 2.975 -4.632 1.00 0.00 H new ATOM 73 N GLU A 6 2.792 2.534 -6.081 1.00 0.00 N ATOM 74 CA GLU A 6 2.901 3.363 -7.271 1.00 0.00 C ATOM 75 C GLU A 6 3.734 2.652 -8.327 1.00 0.00 C ATOM 76 O GLU A 6 3.440 2.725 -9.520 1.00 0.00 O ATOM 77 CB GLU A 6 3.501 4.726 -6.919 1.00 0.00 C ATOM 78 CG GLU A 6 2.552 5.619 -6.124 1.00 0.00 C ATOM 79 CD GLU A 6 2.146 5.009 -4.793 1.00 0.00 C ATOM 80 OE1 GLU A 6 3.022 4.865 -3.918 1.00 0.00 O ATOM 81 OE2 GLU A 6 0.961 4.632 -4.642 1.00 0.00 O ATOM 0 H GLU A 6 3.209 2.941 -5.244 1.00 0.00 H new ATOM 0 HA GLU A 6 1.905 3.532 -7.679 1.00 0.00 H new ATOM 0 HB2 GLU A 6 4.414 4.575 -6.343 1.00 0.00 H new ATOM 0 HB3 GLU A 6 3.785 5.238 -7.838 1.00 0.00 H new ATOM 0 HG2 GLU A 6 3.030 6.582 -5.946 1.00 0.00 H new ATOM 0 HG3 GLU A 6 1.659 5.812 -6.718 1.00 0.00 H new ATOM 88 N LEU A 7 4.756 1.935 -7.871 1.00 0.00 N ATOM 89 CA LEU A 7 5.618 1.175 -8.763 1.00 0.00 C ATOM 90 C LEU A 7 4.840 0.063 -9.473 1.00 0.00 C ATOM 91 O LEU A 7 5.003 -0.127 -10.671 1.00 0.00 O ATOM 92 CB LEU A 7 6.805 0.577 -8.001 1.00 0.00 C ATOM 93 CG LEU A 7 7.823 1.592 -7.477 1.00 0.00 C ATOM 94 CD1 LEU A 7 8.941 0.885 -6.727 1.00 0.00 C ATOM 95 CD2 LEU A 7 8.387 2.424 -8.620 1.00 0.00 C ATOM 0 H LEU A 7 5.006 1.866 -6.885 1.00 0.00 H new ATOM 0 HA LEU A 7 5.997 1.866 -9.516 1.00 0.00 H new ATOM 0 HB2 LEU A 7 6.422 0.002 -7.158 1.00 0.00 H new ATOM 0 HB3 LEU A 7 7.320 -0.125 -8.657 1.00 0.00 H new ATOM 0 HG LEU A 7 7.315 2.263 -6.785 1.00 0.00 H new ATOM 0 HD11 LEU A 7 9.656 1.622 -6.361 1.00 0.00 H new ATOM 0 HD12 LEU A 7 8.523 0.335 -5.884 1.00 0.00 H new ATOM 0 HD13 LEU A 7 9.447 0.190 -7.398 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.109 3.140 -8.227 1.00 0.00 H new ATOM 0 HD22 LEU A 7 8.880 1.769 -9.338 1.00 0.00 H new ATOM 0 HD23 LEU A 7 7.577 2.960 -9.114 1.00 0.00 H new ATOM 107 N THR A 8 3.986 -0.668 -8.741 1.00 0.00 N ATOM 108 CA THR A 8 3.205 -1.749 -9.360 1.00 0.00 C ATOM 109 C THR A 8 2.170 -1.212 -10.351 1.00 0.00 C ATOM 110 O THR A 8 2.030 -1.742 -11.452 1.00 0.00 O ATOM 111 CB THR A 8 2.501 -2.651 -8.322 1.00 0.00 C ATOM 112 OG1 THR A 8 1.877 -1.860 -7.304 1.00 0.00 O ATOM 113 CG2 THR A 8 3.486 -3.623 -7.690 1.00 0.00 C ATOM 0 H THR A 8 3.821 -0.536 -7.743 1.00 0.00 H new ATOM 0 HA THR A 8 3.932 -2.357 -9.899 1.00 0.00 H new ATOM 0 HB THR A 8 1.734 -3.223 -8.844 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.529 -1.660 -6.600 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.966 -4.247 -6.963 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.922 -4.255 -8.464 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.277 -3.065 -7.189 1.00 0.00 H new ATOM 121 N LEU A 9 1.456 -0.154 -9.971 1.00 0.00 N ATOM 122 CA LEU A 9 0.450 0.450 -10.851 1.00 0.00 C ATOM 123 C LEU A 9 1.109 0.981 -12.118 1.00 0.00 C ATOM 124 O LEU A 9 0.667 0.698 -13.231 1.00 0.00 O ATOM 125 CB LEU A 9 -0.264 1.591 -10.137 1.00 0.00 C ATOM 126 CG LEU A 9 -0.716 1.267 -8.721 1.00 0.00 C ATOM 127 CD1 LEU A 9 -1.175 2.529 -8.010 1.00 0.00 C ATOM 128 CD2 LEU A 9 -1.823 0.224 -8.735 1.00 0.00 C ATOM 0 H LEU A 9 1.553 0.303 -9.064 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.277 -0.317 -11.116 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.401 2.454 -10.104 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.135 1.882 -10.725 1.00 0.00 H new ATOM 0 HG LEU A 9 0.132 0.853 -8.175 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.495 2.281 -6.998 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.351 3.241 -7.965 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.008 2.972 -8.556 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.131 0.007 -7.712 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.675 0.605 -9.298 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.457 -0.689 -9.205 1.00 0.00 H new ATOM 140 N GLN A 10 2.190 1.733 -11.929 1.00 0.00 N ATOM 141 CA GLN A 10 2.954 2.292 -13.038 1.00 0.00 C ATOM 142 C GLN A 10 3.538 1.169 -13.901 1.00 0.00 C ATOM 143 O GLN A 10 3.623 1.286 -15.122 1.00 0.00 O ATOM 144 CB GLN A 10 4.062 3.186 -12.480 1.00 0.00 C ATOM 145 CG GLN A 10 5.065 3.678 -13.509 1.00 0.00 C ATOM 146 CD GLN A 10 6.118 4.587 -12.900 1.00 0.00 C ATOM 147 OE1 GLN A 10 5.997 4.863 -11.611 1.00 0.00 O flip ATOM 148 NE2 GLN A 10 7.029 5.043 -13.580 1.00 0.00 N flip ATOM 0 H GLN A 10 2.559 1.970 -11.008 1.00 0.00 H new ATOM 0 HA GLN A 10 2.299 2.891 -13.671 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.604 4.050 -11.998 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.597 2.636 -11.706 1.00 0.00 H new ATOM 0 HG2 GLN A 10 5.553 2.822 -13.975 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.539 4.214 -14.299 1.00 0.00 H new ATOM 0 HE21 GLN A 10 7.092 4.809 -14.571 1.00 0.00 H new ATOM 0 HE22 GLN A 10 7.725 5.656 -13.155 1.00 0.00 H new ATOM 157 N GLU A 11 3.915 0.073 -13.248 1.00 0.00 N ATOM 158 CA GLU A 11 4.470 -1.091 -13.941 1.00 0.00 C ATOM 159 C GLU A 11 3.402 -1.749 -14.813 1.00 0.00 C ATOM 160 O GLU A 11 3.619 -2.004 -16.005 1.00 0.00 O ATOM 161 CB GLU A 11 5.006 -2.088 -12.910 1.00 0.00 C ATOM 162 CG GLU A 11 5.731 -3.285 -13.496 1.00 0.00 C ATOM 163 CD GLU A 11 6.201 -4.243 -12.417 1.00 0.00 C ATOM 164 OE1 GLU A 11 6.938 -3.802 -11.510 1.00 0.00 O ATOM 165 OE2 GLU A 11 5.828 -5.433 -12.477 1.00 0.00 O ATOM 0 H GLU A 11 3.847 -0.036 -12.236 1.00 0.00 H new ATOM 0 HA GLU A 11 5.287 -0.769 -14.587 1.00 0.00 H new ATOM 0 HB2 GLU A 11 5.685 -1.564 -12.238 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.173 -2.446 -12.305 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.069 -3.810 -14.185 1.00 0.00 H new ATOM 0 HG3 GLU A 11 6.588 -2.943 -14.076 1.00 0.00 H new ATOM 172 N LEU A 12 2.236 -1.997 -14.218 1.00 0.00 N ATOM 173 CA LEU A 12 1.120 -2.597 -14.938 1.00 0.00 C ATOM 174 C LEU A 12 0.668 -1.680 -16.072 1.00 0.00 C ATOM 175 O LEU A 12 0.585 -2.095 -17.225 1.00 0.00 O ATOM 176 CB LEU A 12 -0.054 -2.855 -13.988 1.00 0.00 C ATOM 177 CG LEU A 12 0.237 -3.806 -12.826 1.00 0.00 C ATOM 178 CD1 LEU A 12 -0.946 -3.853 -11.872 1.00 0.00 C ATOM 179 CD2 LEU A 12 0.563 -5.200 -13.343 1.00 0.00 C ATOM 0 H LEU A 12 2.042 -1.790 -13.238 1.00 0.00 H new ATOM 0 HA LEU A 12 1.454 -3.547 -15.356 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.385 -1.900 -13.579 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.885 -3.259 -14.566 1.00 0.00 H new ATOM 0 HG LEU A 12 1.105 -3.432 -12.283 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.724 -4.534 -11.050 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.134 -2.855 -11.476 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.830 -4.204 -12.405 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.767 -5.862 -12.501 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.284 -5.585 -13.910 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.440 -5.153 -13.988 1.00 0.00 H new ATOM 191 N LEU A 13 0.398 -0.420 -15.742 1.00 0.00 N ATOM 192 CA LEU A 13 -0.029 0.555 -16.741 1.00 0.00 C ATOM 193 C LEU A 13 1.163 1.252 -17.402 1.00 0.00 C ATOM 194 O LEU A 13 1.145 2.462 -17.627 1.00 0.00 O ATOM 195 CB LEU A 13 -0.973 1.590 -16.121 1.00 0.00 C ATOM 196 CG LEU A 13 -2.388 1.083 -15.835 1.00 0.00 C ATOM 197 CD1 LEU A 13 -2.427 0.239 -14.569 1.00 0.00 C ATOM 198 CD2 LEU A 13 -3.362 2.247 -15.735 1.00 0.00 C ATOM 0 H LEU A 13 0.467 -0.051 -14.794 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.566 0.009 -17.517 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.535 1.947 -15.189 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.039 2.447 -16.791 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.691 0.448 -16.667 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.446 -0.106 -14.393 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.767 -0.621 -14.685 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.096 0.839 -13.721 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.363 1.867 -15.531 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.054 2.911 -14.927 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.368 2.799 -16.675 1.00 0.00 H new ATOM 210 N GLY A 14 2.191 0.476 -17.718 1.00 0.00 N ATOM 211 CA GLY A 14 3.374 1.033 -18.359 1.00 0.00 C ATOM 212 C GLY A 14 4.101 0.031 -19.247 1.00 0.00 C ATOM 213 O GLY A 14 4.344 0.299 -20.425 1.00 0.00 O ATOM 0 H GLY A 14 2.230 -0.528 -17.544 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.083 1.896 -18.958 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.059 1.394 -17.592 1.00 0.00 H new ATOM 217 N GLU A 15 4.450 -1.123 -18.684 1.00 0.00 N ATOM 218 CA GLU A 15 5.156 -2.160 -19.440 1.00 0.00 C ATOM 219 C GLU A 15 4.316 -3.431 -19.595 1.00 0.00 C ATOM 220 O GLU A 15 4.408 -4.111 -20.616 1.00 0.00 O ATOM 221 CB GLU A 15 6.500 -2.479 -18.783 1.00 0.00 C ATOM 222 CG GLU A 15 7.539 -1.391 -18.999 1.00 0.00 C ATOM 223 CD GLU A 15 8.802 -1.606 -18.192 1.00 0.00 C ATOM 224 OE1 GLU A 15 9.442 -2.669 -18.342 1.00 0.00 O ATOM 225 OE2 GLU A 15 9.155 -0.702 -17.408 1.00 0.00 O ATOM 0 H GLU A 15 4.258 -1.365 -17.712 1.00 0.00 H new ATOM 0 HA GLU A 15 5.336 -1.768 -20.441 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.350 -2.623 -17.713 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.879 -3.420 -19.182 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.795 -1.346 -20.058 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.106 -0.426 -18.735 1.00 0.00 H new ATOM 232 N GLU A 16 3.489 -3.746 -18.591 1.00 0.00 N ATOM 233 CA GLU A 16 2.631 -4.936 -18.654 1.00 0.00 C ATOM 234 C GLU A 16 1.745 -4.887 -19.907 1.00 0.00 C ATOM 235 O GLU A 16 1.672 -5.852 -20.670 1.00 0.00 O ATOM 236 CB GLU A 16 1.776 -5.044 -17.381 1.00 0.00 C ATOM 237 CG GLU A 16 0.829 -6.239 -17.354 1.00 0.00 C ATOM 238 CD GLU A 16 -0.625 -5.841 -17.540 1.00 0.00 C ATOM 239 OE1 GLU A 16 -0.947 -5.222 -18.570 1.00 0.00 O ATOM 240 OE2 GLU A 16 -1.453 -6.140 -16.652 1.00 0.00 O ATOM 0 H GLU A 16 3.396 -3.201 -17.734 1.00 0.00 H new ATOM 0 HA GLU A 16 3.262 -5.823 -18.717 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.439 -5.102 -16.518 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.191 -4.131 -17.273 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.113 -6.940 -18.139 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.939 -6.763 -16.405 1.00 0.00 H new ATOM 247 N ARG A 17 1.103 -3.743 -20.131 1.00 0.00 N ATOM 248 CA ARG A 17 0.257 -3.561 -21.310 1.00 0.00 C ATOM 249 C ARG A 17 0.935 -2.606 -22.298 1.00 0.00 C ATOM 250 O ARG A 17 0.303 -1.699 -22.840 1.00 0.00 O ATOM 251 CB ARG A 17 -1.126 -3.021 -20.919 1.00 0.00 C ATOM 252 CG ARG A 17 -1.106 -2.059 -19.742 1.00 0.00 C ATOM 253 CD ARG A 17 -2.419 -2.076 -18.973 1.00 0.00 C ATOM 254 NE ARG A 17 -2.575 -3.307 -18.204 1.00 0.00 N ATOM 255 CZ ARG A 17 -3.555 -3.541 -17.363 1.00 0.00 C ATOM 256 NH1 ARG A 17 -4.528 -2.678 -17.213 1.00 0.00 N ATOM 257 NH2 ARG A 17 -3.556 -4.647 -16.668 1.00 0.00 N ATOM 0 H ARG A 17 1.151 -2.931 -19.516 1.00 0.00 H new ATOM 0 HA ARG A 17 0.120 -4.532 -21.785 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.564 -2.516 -21.780 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -1.777 -3.861 -20.677 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -0.289 -2.323 -19.071 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.909 -1.049 -20.102 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.459 -1.219 -18.301 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.251 -1.974 -19.670 1.00 0.00 H new ATOM 0 HE ARG A 17 -1.873 -4.036 -18.329 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.530 -1.813 -17.753 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.284 -2.871 -16.556 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.799 -5.321 -16.781 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.314 -4.837 -16.012 1.00 0.00 H new