USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 79 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 8 ASN : amide:sc= -0.11 K(o=-0.11,f=-1.2!) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 7.136 -0.437 5.019 1.00 0.00 N ATOM 60 CA LEU A 5 7.779 0.003 6.288 1.00 0.00 C ATOM 61 C LEU A 5 9.291 -0.226 6.216 1.00 0.00 C ATOM 62 O LEU A 5 10.073 0.615 6.610 1.00 0.00 O ATOM 63 CB LEU A 5 7.201 -0.806 7.448 1.00 0.00 C ATOM 64 CG LEU A 5 7.202 0.048 8.715 1.00 0.00 C ATOM 65 CD1 LEU A 5 6.544 -0.729 9.856 1.00 0.00 C ATOM 66 CD2 LEU A 5 8.644 0.390 9.097 1.00 0.00 C ATOM 0 HA LEU A 5 7.586 1.065 6.440 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.186 -1.125 7.213 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.791 -1.709 7.605 1.00 0.00 H new ATOM 0 HG LEU A 5 6.645 0.967 8.534 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.545 -0.119 10.759 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.517 -0.974 9.585 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.100 -1.649 10.038 1.00 0.00 H new ATOM 0 HD21 LEU A 5 8.646 0.999 10.001 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.200 -0.530 9.278 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.114 0.944 8.285 1.00 0.00 H new ATOM 78 N ALA A 6 9.711 -1.360 5.727 1.00 0.00 N ATOM 79 CA ALA A 6 11.174 -1.636 5.646 1.00 0.00 C ATOM 80 C ALA A 6 11.770 -0.954 4.406 1.00 0.00 C ATOM 81 O ALA A 6 12.798 -0.313 4.482 1.00 0.00 O ATOM 82 CB ALA A 6 11.405 -3.147 5.559 1.00 0.00 C ATOM 0 H ALA A 6 9.107 -2.106 5.381 1.00 0.00 H new ATOM 0 HA ALA A 6 11.661 -1.242 6.538 1.00 0.00 H new ATOM 0 HB1 ALA A 6 12.475 -3.349 5.500 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.993 -3.630 6.445 1.00 0.00 H new ATOM 0 HB3 ALA A 6 10.912 -3.540 4.670 1.00 0.00 H new ATOM 105 N ASN A 8 11.412 1.542 3.390 1.00 0.00 N ATOM 106 CA ASN A 8 11.702 2.914 3.871 1.00 0.00 C ATOM 107 C ASN A 8 13.217 3.125 3.972 1.00 0.00 C ATOM 108 O ASN A 8 13.740 4.135 3.545 1.00 0.00 O ATOM 109 CB ASN A 8 11.089 3.049 5.265 1.00 0.00 C ATOM 110 CG ASN A 8 10.674 4.495 5.520 1.00 0.00 C ATOM 111 OD1 ASN A 8 10.185 5.169 4.635 1.00 0.00 O ATOM 112 ND2 ASN A 8 10.841 4.996 6.710 1.00 0.00 N ATOM 0 HA ASN A 8 11.289 3.651 3.182 1.00 0.00 H new ATOM 0 HB2 ASN A 8 10.223 2.393 5.355 1.00 0.00 H new ATOM 0 HB3 ASN A 8 11.809 2.731 6.019 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.561 5.958 6.902 1.00 0.00 H new ATOM 0 HD22 ASN A 8 11.252 4.427 7.450 1.00 0.00 H new ATOM 119 N GLN A 9 13.926 2.186 4.540 1.00 0.00 N ATOM 120 CA GLN A 9 15.404 2.349 4.671 1.00 0.00 C ATOM 121 C GLN A 9 16.094 1.879 3.388 1.00 0.00 C ATOM 122 O GLN A 9 17.012 2.510 2.901 1.00 0.00 O ATOM 123 CB GLN A 9 15.907 1.523 5.858 1.00 0.00 C ATOM 124 CG GLN A 9 15.856 0.034 5.510 1.00 0.00 C ATOM 125 CD GLN A 9 15.947 -0.794 6.794 1.00 0.00 C ATOM 126 OE1 GLN A 9 16.955 -0.777 7.471 1.00 0.00 O ATOM 127 NE2 GLN A 9 14.926 -1.520 7.160 1.00 0.00 N ATOM 0 H GLN A 9 13.548 1.317 4.917 1.00 0.00 H new ATOM 0 HA GLN A 9 15.636 3.401 4.837 1.00 0.00 H new ATOM 0 HB2 GLN A 9 16.927 1.813 6.108 1.00 0.00 H new ATOM 0 HB3 GLN A 9 15.294 1.722 6.737 1.00 0.00 H new ATOM 0 HG2 GLN A 9 14.931 -0.195 4.982 1.00 0.00 H new ATOM 0 HG3 GLN A 9 16.677 -0.222 4.841 1.00 0.00 H new ATOM 0 HE21 GLN A 9 14.080 -1.534 6.591 1.00 0.00 H new ATOM 0 HE22 GLN A 9 14.974 -2.074 8.015 1.00 0.00 H new ATOM 153 N PHE A 11 15.652 2.424 0.724 1.00 0.00 N ATOM 154 CA PHE A 11 15.752 3.591 -0.187 1.00 0.00 C ATOM 155 C PHE A 11 17.223 3.973 -0.385 1.00 0.00 C ATOM 156 O PHE A 11 17.663 4.232 -1.487 1.00 0.00 O ATOM 157 CB PHE A 11 15.004 4.754 0.448 1.00 0.00 C ATOM 158 CG PHE A 11 14.733 5.815 -0.593 1.00 0.00 C ATOM 159 CD1 PHE A 11 15.778 6.624 -1.054 1.00 0.00 C ATOM 160 CD2 PHE A 11 13.440 5.985 -1.102 1.00 0.00 C ATOM 161 CE1 PHE A 11 15.530 7.603 -2.023 1.00 0.00 C ATOM 162 CE2 PHE A 11 13.192 6.964 -2.071 1.00 0.00 C ATOM 163 CZ PHE A 11 14.237 7.774 -2.532 1.00 0.00 C ATOM 0 HA PHE A 11 15.321 3.347 -1.158 1.00 0.00 H new ATOM 0 HB2 PHE A 11 14.065 4.404 0.877 1.00 0.00 H new ATOM 0 HB3 PHE A 11 15.591 5.174 1.265 1.00 0.00 H new ATOM 0 HD1 PHE A 11 16.776 6.493 -0.662 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.634 5.361 -0.747 1.00 0.00 H new ATOM 0 HE1 PHE A 11 16.337 8.227 -2.378 1.00 0.00 H new ATOM 0 HE2 PHE A 11 12.194 7.095 -2.463 1.00 0.00 H new ATOM 0 HZ PHE A 11 14.046 8.530 -3.279 1.00 0.00 H new ATOM 173 N ALA A 12 17.984 4.017 0.676 1.00 0.00 N ATOM 174 CA ALA A 12 19.423 4.392 0.551 1.00 0.00 C ATOM 175 C ALA A 12 20.137 3.429 -0.402 1.00 0.00 C ATOM 176 O ALA A 12 21.084 3.794 -1.070 1.00 0.00 O ATOM 177 CB ALA A 12 20.087 4.327 1.926 1.00 0.00 C ATOM 0 H ALA A 12 17.671 3.809 1.624 1.00 0.00 H new ATOM 0 HA ALA A 12 19.493 5.405 0.154 1.00 0.00 H new ATOM 0 HB1 ALA A 12 21.138 4.601 1.836 1.00 0.00 H new ATOM 0 HB2 ALA A 12 19.589 5.020 2.604 1.00 0.00 H new ATOM 0 HB3 ALA A 12 20.009 3.314 2.320 1.00 0.00 H new ATOM 183 N ARG A 13 19.699 2.203 -0.468 1.00 0.00 N ATOM 184 CA ARG A 13 20.365 1.226 -1.377 1.00 0.00 C ATOM 185 C ARG A 13 19.757 1.333 -2.776 1.00 0.00 C ATOM 186 O ARG A 13 20.421 1.109 -3.768 1.00 0.00 O ATOM 187 CB ARG A 13 20.169 -0.194 -0.838 1.00 0.00 C ATOM 188 CG ARG A 13 20.963 -1.184 -1.694 1.00 0.00 C ATOM 189 CD ARG A 13 20.049 -1.796 -2.759 1.00 0.00 C ATOM 190 NE ARG A 13 20.836 -2.736 -3.607 1.00 0.00 N ATOM 191 CZ ARG A 13 20.323 -3.199 -4.715 1.00 0.00 C ATOM 192 NH1 ARG A 13 19.459 -4.176 -4.677 1.00 0.00 N1+ ATOM 193 NH2 ARG A 13 20.678 -2.685 -5.861 1.00 0.00 N ATOM 0 H ARG A 13 18.912 1.835 0.066 1.00 0.00 H new ATOM 0 HA ARG A 13 21.431 1.448 -1.428 1.00 0.00 H new ATOM 0 HB2 ARG A 13 20.499 -0.249 0.199 1.00 0.00 H new ATOM 0 HB3 ARG A 13 19.111 -0.455 -0.850 1.00 0.00 H new ATOM 0 HG2 ARG A 13 21.802 -0.676 -2.170 1.00 0.00 H new ATOM 0 HG3 ARG A 13 21.381 -1.970 -1.065 1.00 0.00 H new ATOM 0 HD2 ARG A 13 19.221 -2.323 -2.284 1.00 0.00 H new ATOM 0 HD3 ARG A 13 19.614 -1.010 -3.376 1.00 0.00 H new ATOM 0 HE ARG A 13 21.774 -3.017 -3.322 1.00 0.00 H new ATOM 0 HH11 ARG A 13 19.184 -4.579 -3.781 1.00 0.00 H new ATOM 0 HH12 ARG A 13 19.059 -4.537 -5.543 1.00 0.00 H new ATOM 0 HH21 ARG A 13 21.355 -1.923 -5.890 1.00 0.00 H new ATOM 0 HH22 ARG A 13 20.278 -3.046 -6.727 1.00 0.00 H new ATOM 224 N LEU A 15 19.313 3.697 -4.564 1.00 0.00 N ATOM 225 CA LEU A 15 20.174 4.580 -5.399 1.00 0.00 C ATOM 226 C LEU A 15 21.156 3.720 -6.196 1.00 0.00 C ATOM 227 O LEU A 15 21.524 4.046 -7.307 1.00 0.00 O ATOM 228 CB LEU A 15 20.950 5.535 -4.490 1.00 0.00 C ATOM 229 CG LEU A 15 21.964 4.744 -3.653 1.00 0.00 C ATOM 230 CD1 LEU A 15 23.247 4.515 -4.461 1.00 0.00 C ATOM 231 CD2 LEU A 15 22.296 5.534 -2.384 1.00 0.00 C ATOM 0 HA LEU A 15 19.554 5.156 -6.086 1.00 0.00 H new ATOM 0 HB2 LEU A 15 21.466 6.285 -5.090 1.00 0.00 H new ATOM 0 HB3 LEU A 15 20.261 6.069 -3.835 1.00 0.00 H new ATOM 0 HG LEU A 15 21.534 3.778 -3.386 1.00 0.00 H new ATOM 0 HD11 LEU A 15 23.961 3.953 -3.859 1.00 0.00 H new ATOM 0 HD12 LEU A 15 23.012 3.953 -5.365 1.00 0.00 H new ATOM 0 HD13 LEU A 15 23.681 5.477 -4.735 1.00 0.00 H new ATOM 0 HD21 LEU A 15 23.016 4.976 -1.786 1.00 0.00 H new ATOM 0 HD22 LEU A 15 22.722 6.499 -2.657 1.00 0.00 H new ATOM 0 HD23 LEU A 15 21.386 5.690 -1.804 1.00 0.00 H new ATOM 243 N ALA A 16 21.584 2.624 -5.634 1.00 0.00 N ATOM 244 CA ALA A 16 22.543 1.741 -6.354 1.00 0.00 C ATOM 245 C ALA A 16 22.097 1.588 -7.809 1.00 0.00 C ATOM 246 O ALA A 16 22.903 1.394 -8.697 1.00 0.00 O ATOM 247 CB ALA A 16 22.569 0.366 -5.683 1.00 0.00 C ATOM 0 H ALA A 16 21.311 2.301 -4.706 1.00 0.00 H new ATOM 0 HA ALA A 16 23.540 2.181 -6.322 1.00 0.00 H new ATOM 0 HB1 ALA A 16 23.270 -0.282 -6.208 1.00 0.00 H new ATOM 0 HB2 ALA A 16 22.883 0.474 -4.645 1.00 0.00 H new ATOM 0 HB3 ALA A 16 21.573 -0.074 -5.717 1.00 0.00 H new ATOM 253 N ASN A 17 20.820 1.675 -8.062 1.00 0.00 N ATOM 254 CA ASN A 17 20.331 1.536 -9.462 1.00 0.00 C ATOM 255 C ASN A 17 21.039 2.560 -10.351 1.00 0.00 C ATOM 256 O ASN A 17 22.187 2.386 -10.710 1.00 0.00 O ATOM 257 CB ASN A 17 18.821 1.781 -9.507 1.00 0.00 C ATOM 258 CG ASN A 17 18.315 1.573 -10.935 1.00 0.00 C ATOM 259 OD1 ASN A 17 18.278 0.461 -11.423 1.00 0.00 O ATOM 260 ND2 ASN A 17 17.924 2.604 -11.633 1.00 0.00 N ATOM 0 H ASN A 17 20.096 1.836 -7.362 1.00 0.00 H new ATOM 0 HA ASN A 17 20.544 0.529 -9.821 1.00 0.00 H new ATOM 0 HB2 ASN A 17 18.311 1.100 -8.826 1.00 0.00 H new ATOM 0 HB3 ASN A 17 18.596 2.794 -9.174 1.00 0.00 H new ATOM 0 HD21 ASN A 17 17.588 2.476 -12.587 1.00 0.00 H new ATOM 0 HD22 ASN A 17 17.955 3.538 -11.224 1.00 0.00 H new