USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=1 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= -0.0959 K(o=-0.096,f=-0.85) USER MOD Single : A 9 GLN :FLIP amide:sc= -2.83! C(o=-5.6!,f=-2.8!) USER MOD Single : A 17 ASN : amide:sc= -3.27! C(o=-3.3!,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 7.196 -0.513 4.980 1.00 0.00 N ATOM 60 CA LEU A 5 7.845 -0.037 6.231 1.00 0.00 C ATOM 61 C LEU A 5 9.351 -0.301 6.165 1.00 0.00 C ATOM 62 O LEU A 5 10.151 0.500 6.606 1.00 0.00 O ATOM 63 CB LEU A 5 7.251 -0.789 7.421 1.00 0.00 C ATOM 64 CG LEU A 5 7.250 0.118 8.650 1.00 0.00 C ATOM 65 CD1 LEU A 5 6.460 -0.550 9.777 1.00 0.00 C ATOM 66 CD2 LEU A 5 8.689 0.354 9.112 1.00 0.00 C ATOM 0 HA LEU A 5 7.672 1.033 6.345 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.235 -1.109 7.192 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.831 -1.690 7.621 1.00 0.00 H new ATOM 0 HG LEU A 5 6.787 1.072 8.395 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.459 0.097 10.654 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.434 -0.720 9.451 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.923 -1.504 10.030 1.00 0.00 H new ATOM 0 HD21 LEU A 5 8.688 1.001 9.989 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.151 -0.600 9.366 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.255 0.829 8.311 1.00 0.00 H new ATOM 78 N ALA A 6 9.745 -1.422 5.625 1.00 0.00 N ATOM 79 CA ALA A 6 11.199 -1.734 5.542 1.00 0.00 C ATOM 80 C ALA A 6 11.810 -1.025 4.327 1.00 0.00 C ATOM 81 O ALA A 6 12.880 -0.454 4.409 1.00 0.00 O ATOM 82 CB ALA A 6 11.391 -3.246 5.399 1.00 0.00 C ATOM 0 H ALA A 6 9.124 -2.133 5.239 1.00 0.00 H new ATOM 0 HA ALA A 6 11.694 -1.388 6.450 1.00 0.00 H new ATOM 0 HB1 ALA A 6 12.455 -3.473 5.338 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.961 -3.751 6.264 1.00 0.00 H new ATOM 0 HB3 ALA A 6 10.894 -3.592 4.493 1.00 0.00 H new ATOM 105 N ASN A 8 11.548 1.558 3.441 1.00 0.00 N ATOM 106 CA ASN A 8 11.929 2.888 3.978 1.00 0.00 C ATOM 107 C ASN A 8 13.454 2.998 4.044 1.00 0.00 C ATOM 108 O ASN A 8 14.032 3.985 3.636 1.00 0.00 O ATOM 109 CB ASN A 8 11.367 2.989 5.396 1.00 0.00 C ATOM 110 CG ASN A 8 11.105 4.451 5.752 1.00 0.00 C ATOM 111 OD1 ASN A 8 10.595 5.206 4.949 1.00 0.00 O ATOM 112 ND2 ASN A 8 11.431 4.878 6.940 1.00 0.00 N ATOM 0 HA ASN A 8 11.539 3.682 3.341 1.00 0.00 H new ATOM 0 HB2 ASN A 8 10.442 2.417 5.471 1.00 0.00 H new ATOM 0 HB3 ASN A 8 12.070 2.554 6.106 1.00 0.00 H new ATOM 0 HD21 ASN A 8 11.258 5.850 7.198 1.00 0.00 H new ATOM 0 HD22 ASN A 8 11.859 4.241 7.611 1.00 0.00 H new ATOM 119 N GLN A 9 14.109 1.993 4.557 1.00 0.00 N ATOM 120 CA GLN A 9 15.592 2.039 4.652 1.00 0.00 C ATOM 121 C GLN A 9 16.199 1.650 3.303 1.00 0.00 C ATOM 122 O GLN A 9 17.126 2.273 2.825 1.00 0.00 O ATOM 123 CB GLN A 9 16.059 1.061 5.736 1.00 0.00 C ATOM 124 CG GLN A 9 17.467 0.555 5.412 1.00 0.00 C ATOM 125 CD GLN A 9 18.402 1.745 5.189 1.00 0.00 C ATOM 126 OE1 GLN A 9 18.047 2.926 5.613 1.00 0.00 O flip ATOM 127 NE2 GLN A 9 19.469 1.595 4.629 1.00 0.00 N flip ATOM 0 H GLN A 9 13.678 1.141 4.915 1.00 0.00 H new ATOM 0 HA GLN A 9 15.915 3.047 4.913 1.00 0.00 H new ATOM 0 HB2 GLN A 9 16.055 1.554 6.708 1.00 0.00 H new ATOM 0 HB3 GLN A 9 15.368 0.221 5.802 1.00 0.00 H new ATOM 0 HG2 GLN A 9 17.839 -0.064 6.229 1.00 0.00 H new ATOM 0 HG3 GLN A 9 17.443 -0.073 4.521 1.00 0.00 H new ATOM 0 HE21 GLN A 9 19.746 0.671 4.298 1.00 0.00 H new ATOM 0 HE22 GLN A 9 20.089 2.393 4.490 1.00 0.00 H new ATOM 153 N PHE A 11 15.517 2.377 0.658 1.00 0.00 N ATOM 154 CA PHE A 11 15.566 3.598 -0.182 1.00 0.00 C ATOM 155 C PHE A 11 17.021 4.026 -0.389 1.00 0.00 C ATOM 156 O PHE A 11 17.445 4.311 -1.492 1.00 0.00 O ATOM 157 CB PHE A 11 14.814 4.700 0.549 1.00 0.00 C ATOM 158 CG PHE A 11 14.495 5.823 -0.410 1.00 0.00 C ATOM 159 CD1 PHE A 11 13.660 5.589 -1.508 1.00 0.00 C ATOM 160 CD2 PHE A 11 15.036 7.097 -0.200 1.00 0.00 C ATOM 161 CE1 PHE A 11 13.365 6.628 -2.397 1.00 0.00 C ATOM 162 CE2 PHE A 11 14.740 8.137 -1.091 1.00 0.00 C ATOM 163 CZ PHE A 11 13.905 7.903 -2.189 1.00 0.00 C ATOM 0 HA PHE A 11 15.114 3.405 -1.155 1.00 0.00 H new ATOM 0 HB2 PHE A 11 13.894 4.303 0.978 1.00 0.00 H new ATOM 0 HB3 PHE A 11 15.415 5.076 1.377 1.00 0.00 H new ATOM 0 HD1 PHE A 11 13.243 4.606 -1.669 1.00 0.00 H new ATOM 0 HD2 PHE A 11 15.681 7.278 0.648 1.00 0.00 H new ATOM 0 HE1 PHE A 11 12.720 6.447 -3.244 1.00 0.00 H new ATOM 0 HE2 PHE A 11 15.157 9.120 -0.930 1.00 0.00 H new ATOM 0 HZ PHE A 11 13.677 8.705 -2.875 1.00 0.00 H new ATOM 173 N ALA A 12 17.786 4.080 0.666 1.00 0.00 N ATOM 174 CA ALA A 12 19.211 4.499 0.537 1.00 0.00 C ATOM 175 C ALA A 12 19.942 3.570 -0.434 1.00 0.00 C ATOM 176 O ALA A 12 20.877 3.969 -1.099 1.00 0.00 O ATOM 177 CB ALA A 12 19.888 4.435 1.908 1.00 0.00 C ATOM 0 H ALA A 12 17.486 3.852 1.614 1.00 0.00 H new ATOM 0 HA ALA A 12 19.250 5.519 0.156 1.00 0.00 H new ATOM 0 HB1 ALA A 12 20.930 4.741 1.814 1.00 0.00 H new ATOM 0 HB2 ALA A 12 19.374 5.103 2.599 1.00 0.00 H new ATOM 0 HB3 ALA A 12 19.843 3.415 2.289 1.00 0.00 H new ATOM 183 N ARG A 13 19.535 2.333 -0.519 1.00 0.00 N ATOM 184 CA ARG A 13 20.221 1.391 -1.447 1.00 0.00 C ATOM 185 C ARG A 13 19.611 1.499 -2.847 1.00 0.00 C ATOM 186 O ARG A 13 20.283 1.299 -3.840 1.00 0.00 O ATOM 187 CB ARG A 13 20.069 -0.042 -0.936 1.00 0.00 C ATOM 188 CG ARG A 13 20.734 -1.005 -1.923 1.00 0.00 C ATOM 189 CD ARG A 13 20.722 -2.422 -1.346 1.00 0.00 C ATOM 190 NE ARG A 13 19.314 -2.880 -1.183 1.00 0.00 N ATOM 191 CZ ARG A 13 19.062 -4.137 -0.937 1.00 0.00 C ATOM 192 NH1 ARG A 13 19.854 -5.063 -1.406 1.00 0.00 N1+ ATOM 193 NH2 ARG A 13 18.020 -4.468 -0.224 1.00 0.00 N ATOM 0 H ARG A 13 18.760 1.935 0.012 1.00 0.00 H new ATOM 0 HA ARG A 13 21.279 1.650 -1.494 1.00 0.00 H new ATOM 0 HB2 ARG A 13 20.526 -0.139 0.049 1.00 0.00 H new ATOM 0 HB3 ARG A 13 19.014 -0.290 -0.823 1.00 0.00 H new ATOM 0 HG2 ARG A 13 20.207 -0.986 -2.877 1.00 0.00 H new ATOM 0 HG3 ARG A 13 21.759 -0.690 -2.119 1.00 0.00 H new ATOM 0 HD2 ARG A 13 21.262 -3.100 -2.007 1.00 0.00 H new ATOM 0 HD3 ARG A 13 21.235 -2.439 -0.384 1.00 0.00 H new ATOM 0 HE ARG A 13 18.547 -2.212 -1.264 1.00 0.00 H new ATOM 0 HH11 ARG A 13 20.668 -4.804 -1.963 1.00 0.00 H new ATOM 0 HH12 ARG A 13 19.659 -6.046 -1.215 1.00 0.00 H new ATOM 0 HH21 ARG A 13 17.401 -3.744 0.142 1.00 0.00 H new ATOM 0 HH22 ARG A 13 17.824 -5.451 -0.033 1.00 0.00 H new ATOM 224 N LEU A 15 19.200 3.816 -4.671 1.00 0.00 N ATOM 225 CA LEU A 15 20.102 4.647 -5.511 1.00 0.00 C ATOM 226 C LEU A 15 21.162 3.742 -6.141 1.00 0.00 C ATOM 227 O LEU A 15 21.645 3.994 -7.227 1.00 0.00 O ATOM 228 CB LEU A 15 20.777 5.705 -4.635 1.00 0.00 C ATOM 229 CG LEU A 15 21.637 5.017 -3.569 1.00 0.00 C ATOM 230 CD1 LEU A 15 23.031 4.718 -4.133 1.00 0.00 C ATOM 231 CD2 LEU A 15 21.765 5.935 -2.351 1.00 0.00 C ATOM 0 HA LEU A 15 19.532 5.144 -6.296 1.00 0.00 H new ATOM 0 HB2 LEU A 15 21.396 6.359 -5.249 1.00 0.00 H new ATOM 0 HB3 LEU A 15 20.023 6.333 -4.159 1.00 0.00 H new ATOM 0 HG LEU A 15 21.163 4.080 -3.275 1.00 0.00 H new ATOM 0 HD11 LEU A 15 23.635 4.229 -3.369 1.00 0.00 H new ATOM 0 HD12 LEU A 15 22.940 4.062 -4.999 1.00 0.00 H new ATOM 0 HD13 LEU A 15 23.510 5.650 -4.433 1.00 0.00 H new ATOM 0 HD21 LEU A 15 22.376 5.448 -1.591 1.00 0.00 H new ATOM 0 HD22 LEU A 15 22.235 6.872 -2.649 1.00 0.00 H new ATOM 0 HD23 LEU A 15 20.775 6.140 -1.944 1.00 0.00 H new ATOM 243 N ALA A 16 21.520 2.684 -5.465 1.00 0.00 N ATOM 244 CA ALA A 16 22.540 1.749 -6.016 1.00 0.00 C ATOM 245 C ALA A 16 22.220 1.452 -7.482 1.00 0.00 C ATOM 246 O ALA A 16 23.076 1.048 -8.245 1.00 0.00 O ATOM 247 CB ALA A 16 22.512 0.444 -5.216 1.00 0.00 C ATOM 0 H ALA A 16 21.148 2.427 -4.551 1.00 0.00 H new ATOM 0 HA ALA A 16 23.528 2.203 -5.945 1.00 0.00 H new ATOM 0 HB1 ALA A 16 23.257 -0.244 -5.616 1.00 0.00 H new ATOM 0 HB2 ALA A 16 22.736 0.654 -4.170 1.00 0.00 H new ATOM 0 HB3 ALA A 16 21.523 -0.008 -5.292 1.00 0.00 H new ATOM 253 N ASN A 17 20.993 1.645 -7.883 1.00 0.00 N ATOM 254 CA ASN A 17 20.620 1.370 -9.298 1.00 0.00 C ATOM 255 C ASN A 17 19.368 2.174 -9.661 1.00 0.00 C ATOM 256 O ASN A 17 18.258 1.729 -9.451 1.00 0.00 O ATOM 257 CB ASN A 17 20.335 -0.124 -9.466 1.00 0.00 C ATOM 258 CG ASN A 17 21.605 -0.921 -9.159 1.00 0.00 C ATOM 259 OD1 ASN A 17 22.595 -0.798 -9.854 1.00 0.00 O ATOM 260 ND2 ASN A 17 21.618 -1.736 -8.141 1.00 0.00 N ATOM 0 H ASN A 17 20.233 1.981 -7.291 1.00 0.00 H new ATOM 0 HA ASN A 17 21.440 1.660 -9.955 1.00 0.00 H new ATOM 0 HB2 ASN A 17 19.530 -0.429 -8.797 1.00 0.00 H new ATOM 0 HB3 ASN A 17 20.000 -0.330 -10.483 1.00 0.00 H new ATOM 0 HD21 ASN A 17 22.459 -2.271 -7.927 1.00 0.00 H new ATOM 0 HD22 ASN A 17 20.787 -1.838 -7.559 1.00 0.00 H new