USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 215 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 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN :FLIP amide:sc= -16.4! C(o=-17!,f=-16!) USER MOD Single : A 24 GLN : amide:sc= -0.0422 K(o=-0.042,f=-0.99) USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN :FLIP amide:sc= -0.139 F(o=-1.9,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 37 N PRO A 3 8.468 -3.680 -1.087 1.00 0.00 N ATOM 38 CA PRO A 3 8.750 -2.466 -1.901 1.00 0.00 C ATOM 39 C PRO A 3 7.736 -1.330 -1.697 1.00 0.00 C ATOM 40 O PRO A 3 8.109 -0.176 -1.614 1.00 0.00 O ATOM 41 CB PRO A 3 8.736 -2.944 -3.357 1.00 0.00 C ATOM 42 CG PRO A 3 8.464 -4.414 -3.355 1.00 0.00 C ATOM 43 CD PRO A 3 8.251 -4.872 -1.914 1.00 0.00 C ATOM 0 HA PRO A 3 9.705 -2.035 -1.600 1.00 0.00 H new ATOM 0 HB2 PRO A 3 7.971 -2.415 -3.925 1.00 0.00 H new ATOM 0 HB3 PRO A 3 9.692 -2.733 -3.837 1.00 0.00 H new ATOM 0 HG2 PRO A 3 7.582 -4.636 -3.956 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.299 -4.953 -3.803 1.00 0.00 H new ATOM 0 HD2 PRO A 3 7.246 -5.269 -1.773 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.948 -5.666 -1.648 1.00 0.00 H new ATOM 51 N PRO A 4 6.468 -1.642 -1.626 1.00 0.00 N ATOM 52 CA PRO A 4 5.412 -0.608 -1.443 1.00 0.00 C ATOM 53 C PRO A 4 5.554 0.132 -0.107 1.00 0.00 C ATOM 54 O PRO A 4 5.632 -0.473 0.942 1.00 0.00 O ATOM 55 CB PRO A 4 4.084 -1.376 -1.488 1.00 0.00 C ATOM 56 CG PRO A 4 4.403 -2.824 -1.708 1.00 0.00 C ATOM 57 CD PRO A 4 5.923 -3.000 -1.703 1.00 0.00 C ATOM 0 HA PRO A 4 5.480 0.158 -2.216 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.533 -1.243 -0.557 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.450 -0.998 -2.290 1.00 0.00 H new ATOM 0 HG2 PRO A 4 3.950 -3.433 -0.926 1.00 0.00 H new ATOM 0 HG3 PRO A 4 3.987 -3.162 -2.657 1.00 0.00 H new ATOM 0 HD2 PRO A 4 6.247 -3.603 -0.854 1.00 0.00 H new ATOM 0 HD3 PRO A 4 6.263 -3.510 -2.604 1.00 0.00 H new ATOM 65 N THR A 5 5.578 1.439 -0.138 1.00 0.00 N ATOM 66 CA THR A 5 5.701 2.221 1.129 1.00 0.00 C ATOM 67 C THR A 5 4.442 3.086 1.289 1.00 0.00 C ATOM 68 O THR A 5 4.236 4.018 0.539 1.00 0.00 O ATOM 69 CB THR A 5 6.940 3.120 1.055 1.00 0.00 C ATOM 70 OG1 THR A 5 8.108 2.312 1.062 1.00 0.00 O ATOM 71 CG2 THR A 5 6.966 4.064 2.258 1.00 0.00 C ATOM 0 H THR A 5 5.518 2.000 -0.988 1.00 0.00 H new ATOM 0 HA THR A 5 5.802 1.548 1.980 1.00 0.00 H new ATOM 0 HB THR A 5 6.906 3.708 0.138 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.902 2.884 1.013 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.848 4.701 2.201 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.070 4.684 2.253 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.998 3.480 3.178 1.00 0.00 H new ATOM 79 N PRO A 6 3.582 2.774 2.231 1.00 0.00 N ATOM 80 CA PRO A 6 2.322 3.541 2.412 1.00 0.00 C ATOM 81 C PRO A 6 2.562 5.045 2.624 1.00 0.00 C ATOM 82 O PRO A 6 3.562 5.448 3.184 1.00 0.00 O ATOM 83 CB PRO A 6 1.660 2.945 3.662 1.00 0.00 C ATOM 84 CG PRO A 6 2.553 1.859 4.172 1.00 0.00 C ATOM 85 CD PRO A 6 3.717 1.679 3.197 1.00 0.00 C ATOM 0 HA PRO A 6 1.705 3.462 1.517 1.00 0.00 H new ATOM 0 HB2 PRO A 6 1.518 3.713 4.423 1.00 0.00 H new ATOM 0 HB3 PRO A 6 0.674 2.548 3.421 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.927 2.113 5.164 1.00 0.00 H new ATOM 0 HG3 PRO A 6 1.996 0.927 4.270 1.00 0.00 H new ATOM 0 HD2 PRO A 6 4.675 1.726 3.715 1.00 0.00 H new ATOM 0 HD3 PRO A 6 3.670 0.709 2.702 1.00 0.00 H new ATOM 93 N PRO A 7 1.629 5.866 2.200 1.00 0.00 N ATOM 94 CA PRO A 7 1.721 7.346 2.371 1.00 0.00 C ATOM 95 C PRO A 7 1.675 7.758 3.848 1.00 0.00 C ATOM 96 O PRO A 7 1.289 6.986 4.702 1.00 0.00 O ATOM 97 CB PRO A 7 0.491 7.915 1.655 1.00 0.00 C ATOM 98 CG PRO A 7 -0.288 6.763 1.104 1.00 0.00 C ATOM 99 CD PRO A 7 0.403 5.462 1.499 1.00 0.00 C ATOM 0 HA PRO A 7 2.664 7.717 1.969 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.120 8.494 2.347 1.00 0.00 H new ATOM 0 HB3 PRO A 7 0.793 8.590 0.854 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.308 6.780 1.489 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.356 6.839 0.019 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.236 4.858 2.143 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.634 4.858 0.621 1.00 0.00 H new ATOM 107 N GLY A 8 2.044 8.973 4.154 1.00 0.00 N ATOM 108 CA GLY A 8 1.995 9.429 5.573 1.00 0.00 C ATOM 109 C GLY A 8 0.551 9.794 5.930 1.00 0.00 C ATOM 110 O GLY A 8 -0.324 9.789 5.086 1.00 0.00 O ATOM 0 H GLY A 8 2.376 9.667 3.485 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.359 8.642 6.234 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.647 10.291 5.714 1.00 0.00 H new ATOM 114 N GLU A 9 0.288 10.106 7.169 1.00 0.00 N ATOM 115 CA GLU A 9 -1.108 10.462 7.566 1.00 0.00 C ATOM 116 C GLU A 9 -1.530 11.772 6.895 1.00 0.00 C ATOM 117 O GLU A 9 -2.667 11.940 6.501 1.00 0.00 O ATOM 118 CB GLU A 9 -1.180 10.632 9.084 1.00 0.00 C ATOM 119 CG GLU A 9 -0.886 9.294 9.763 1.00 0.00 C ATOM 120 CD GLU A 9 -1.055 9.444 11.276 1.00 0.00 C ATOM 121 OE1 GLU A 9 -1.209 10.569 11.726 1.00 0.00 O ATOM 122 OE2 GLU A 9 -1.031 8.435 11.959 1.00 0.00 O ATOM 0 H GLU A 9 0.975 10.131 7.923 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.779 9.663 7.249 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.461 11.383 9.411 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -2.168 10.989 9.374 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.561 8.526 9.385 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.128 8.970 9.530 1.00 0.00 H new ATOM 129 N GLU A 10 -0.628 12.704 6.776 1.00 0.00 N ATOM 130 CA GLU A 10 -0.975 14.010 6.146 1.00 0.00 C ATOM 131 C GLU A 10 -1.266 13.823 4.654 1.00 0.00 C ATOM 132 O GLU A 10 -2.060 14.536 4.074 1.00 0.00 O ATOM 133 CB GLU A 10 0.196 14.981 6.318 1.00 0.00 C ATOM 134 CG GLU A 10 0.405 15.273 7.806 1.00 0.00 C ATOM 135 CD GLU A 10 1.526 16.300 7.971 1.00 0.00 C ATOM 136 OE1 GLU A 10 2.205 16.567 6.994 1.00 0.00 O ATOM 137 OE2 GLU A 10 1.685 16.805 9.071 1.00 0.00 O ATOM 0 H GLU A 10 0.339 12.619 7.089 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.865 14.411 6.630 1.00 0.00 H new ATOM 0 HB2 GLU A 10 1.103 14.553 5.890 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.004 15.907 5.780 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.517 15.652 8.246 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.658 14.355 8.336 1.00 0.00 H new ATOM 144 N ALA A 11 -0.617 12.881 4.025 1.00 0.00 N ATOM 145 CA ALA A 11 -0.845 12.666 2.569 1.00 0.00 C ATOM 146 C ALA A 11 -2.296 12.243 2.316 1.00 0.00 C ATOM 147 O ALA A 11 -2.912 11.586 3.132 1.00 0.00 O ATOM 148 CB ALA A 11 0.099 11.573 2.065 1.00 0.00 C ATOM 0 H ALA A 11 0.060 12.252 4.456 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.651 13.597 2.037 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.065 11.413 0.999 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.132 11.879 2.231 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.096 10.646 2.605 1.00 0.00 H new ATOM 154 N PRO A 12 -2.834 12.624 1.185 1.00 0.00 N ATOM 155 CA PRO A 12 -4.233 12.289 0.803 1.00 0.00 C ATOM 156 C PRO A 12 -4.534 10.795 0.954 1.00 0.00 C ATOM 157 O PRO A 12 -3.692 9.954 0.724 1.00 0.00 O ATOM 158 CB PRO A 12 -4.352 12.697 -0.678 1.00 0.00 C ATOM 159 CG PRO A 12 -3.016 13.249 -1.094 1.00 0.00 C ATOM 160 CD PRO A 12 -2.160 13.424 0.159 1.00 0.00 C ATOM 0 HA PRO A 12 -4.943 12.806 1.449 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.623 11.839 -1.293 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.135 13.444 -0.810 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.528 12.573 -1.796 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.142 14.204 -1.605 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.140 13.077 -0.007 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.097 14.472 0.452 1.00 0.00 H new ATOM 168 N VAL A 13 -5.735 10.467 1.339 1.00 0.00 N ATOM 169 CA VAL A 13 -6.112 9.033 1.510 1.00 0.00 C ATOM 170 C VAL A 13 -6.093 8.309 0.158 1.00 0.00 C ATOM 171 O VAL A 13 -6.014 7.097 0.099 1.00 0.00 O ATOM 172 CB VAL A 13 -7.515 8.949 2.114 1.00 0.00 C ATOM 173 CG1 VAL A 13 -8.557 9.242 1.032 1.00 0.00 C ATOM 174 CG2 VAL A 13 -7.741 7.543 2.677 1.00 0.00 C ATOM 0 H VAL A 13 -6.478 11.134 1.545 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.392 8.554 2.174 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.612 9.682 2.915 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -9.556 9.182 1.463 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -8.394 10.243 0.632 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -8.464 8.510 0.229 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -8.740 7.480 3.108 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -7.645 6.810 1.876 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.999 7.336 3.448 1.00 0.00 H new ATOM 184 N GLU A 14 -6.180 9.030 -0.930 1.00 0.00 N ATOM 185 CA GLU A 14 -6.181 8.365 -2.263 1.00 0.00 C ATOM 186 C GLU A 14 -4.854 7.649 -2.473 1.00 0.00 C ATOM 187 O GLU A 14 -4.802 6.557 -3.012 1.00 0.00 O ATOM 188 CB GLU A 14 -6.372 9.416 -3.358 1.00 0.00 C ATOM 189 CG GLU A 14 -7.774 10.018 -3.251 1.00 0.00 C ATOM 190 CD GLU A 14 -7.795 11.080 -2.151 1.00 0.00 C ATOM 191 OE1 GLU A 14 -6.727 11.465 -1.704 1.00 0.00 O ATOM 192 OE2 GLU A 14 -8.880 11.491 -1.774 1.00 0.00 O ATOM 0 H GLU A 14 -6.250 10.047 -0.951 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.996 7.642 -2.308 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.620 10.199 -3.260 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -6.234 8.963 -4.340 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -8.064 10.461 -4.204 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -8.500 9.236 -3.029 1.00 0.00 H new ATOM 199 N ASP A 15 -3.774 8.245 -2.053 1.00 0.00 N ATOM 200 CA ASP A 15 -2.468 7.586 -2.235 1.00 0.00 C ATOM 201 C ASP A 15 -2.442 6.288 -1.425 1.00 0.00 C ATOM 202 O ASP A 15 -1.895 5.289 -1.848 1.00 0.00 O ATOM 203 CB ASP A 15 -1.348 8.530 -1.794 1.00 0.00 C ATOM 204 CG ASP A 15 -1.529 8.925 -0.327 1.00 0.00 C ATOM 205 OD1 ASP A 15 -2.329 8.297 0.342 1.00 0.00 O ATOM 206 OD2 ASP A 15 -0.862 9.850 0.102 1.00 0.00 O ATOM 0 H ASP A 15 -3.746 9.156 -1.595 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.315 7.345 -3.287 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.381 8.046 -1.930 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.348 9.422 -2.420 1.00 0.00 H new ATOM 211 N LEU A 16 -3.047 6.291 -0.270 1.00 0.00 N ATOM 212 CA LEU A 16 -3.083 5.061 0.562 1.00 0.00 C ATOM 213 C LEU A 16 -3.880 3.979 -0.171 1.00 0.00 C ATOM 214 O LEU A 16 -3.539 2.813 -0.142 1.00 0.00 O ATOM 215 CB LEU A 16 -3.768 5.373 1.894 1.00 0.00 C ATOM 216 CG LEU A 16 -3.801 4.115 2.763 1.00 0.00 C ATOM 217 CD1 LEU A 16 -2.769 4.232 3.888 1.00 0.00 C ATOM 218 CD2 LEU A 16 -5.197 3.954 3.368 1.00 0.00 C ATOM 0 H LEU A 16 -3.520 7.099 0.134 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.067 4.711 0.743 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.234 6.170 2.411 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.782 5.732 1.717 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.564 3.247 2.148 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.798 3.333 4.503 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.774 4.346 3.458 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.000 5.101 4.504 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.224 3.058 3.988 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.431 4.825 3.979 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.932 3.864 2.568 1.00 0.00 H new ATOM 230 N ILE A 17 -4.947 4.361 -0.820 1.00 0.00 N ATOM 231 CA ILE A 17 -5.778 3.359 -1.545 1.00 0.00 C ATOM 232 C ILE A 17 -4.923 2.613 -2.570 1.00 0.00 C ATOM 233 O ILE A 17 -4.917 1.401 -2.618 1.00 0.00 O ATOM 234 CB ILE A 17 -6.924 4.071 -2.271 1.00 0.00 C ATOM 235 CG1 ILE A 17 -7.831 4.761 -1.250 1.00 0.00 C ATOM 236 CG2 ILE A 17 -7.739 3.045 -3.063 1.00 0.00 C ATOM 237 CD1 ILE A 17 -8.822 5.666 -1.983 1.00 0.00 C ATOM 0 H ILE A 17 -5.278 5.324 -0.879 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.182 2.648 -0.825 1.00 0.00 H new ATOM 0 HB ILE A 17 -6.513 4.817 -2.951 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -8.367 4.017 -0.662 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -7.233 5.347 -0.553 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -8.555 3.550 -3.580 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -7.095 2.554 -3.793 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -8.148 2.300 -2.380 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -9.470 6.159 -1.258 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.276 6.418 -2.552 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -9.428 5.067 -2.662 1.00 0.00 H new ATOM 249 N ARG A 18 -4.203 3.323 -3.397 1.00 0.00 N ATOM 250 CA ARG A 18 -3.363 2.632 -4.418 1.00 0.00 C ATOM 251 C ARG A 18 -2.333 1.735 -3.732 1.00 0.00 C ATOM 252 O ARG A 18 -2.087 0.625 -4.158 1.00 0.00 O ATOM 253 CB ARG A 18 -2.654 3.667 -5.294 1.00 0.00 C ATOM 254 CG ARG A 18 -3.655 4.261 -6.287 1.00 0.00 C ATOM 255 CD ARG A 18 -3.809 3.315 -7.482 1.00 0.00 C ATOM 256 NE ARG A 18 -5.255 3.053 -7.733 1.00 0.00 N ATOM 257 CZ ARG A 18 -6.076 4.049 -7.928 1.00 0.00 C ATOM 258 NH1 ARG A 18 -5.623 5.192 -8.370 1.00 0.00 N ATOM 259 NH2 ARG A 18 -7.349 3.904 -7.682 1.00 0.00 N ATOM 0 H ARG A 18 -4.160 4.342 -3.411 1.00 0.00 H new ATOM 0 HA ARG A 18 -4.005 2.014 -5.045 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.229 4.456 -4.673 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.826 3.201 -5.829 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.619 4.412 -5.802 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.312 5.239 -6.625 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.350 3.755 -8.368 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.289 2.378 -7.285 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.603 2.094 -7.752 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.628 5.306 -8.563 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.264 5.970 -8.522 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.703 3.012 -7.337 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.990 4.683 -7.835 1.00 0.00 H new ATOM 273 N PHE A 19 -1.730 2.193 -2.671 1.00 0.00 N ATOM 274 CA PHE A 19 -0.726 1.342 -1.977 1.00 0.00 C ATOM 275 C PHE A 19 -1.432 0.152 -1.342 1.00 0.00 C ATOM 276 O PHE A 19 -0.921 -0.948 -1.323 1.00 0.00 O ATOM 277 CB PHE A 19 0.003 2.162 -0.913 1.00 0.00 C ATOM 278 CG PHE A 19 1.086 2.949 -1.599 1.00 0.00 C ATOM 279 CD1 PHE A 19 0.747 3.795 -2.655 1.00 0.00 C ATOM 280 CD2 PHE A 19 2.420 2.827 -1.196 1.00 0.00 C ATOM 281 CE1 PHE A 19 1.740 4.525 -3.316 1.00 0.00 C ATOM 282 CE2 PHE A 19 3.417 3.558 -1.856 1.00 0.00 C ATOM 283 CZ PHE A 19 3.076 4.406 -2.917 1.00 0.00 C ATOM 0 H PHE A 19 -1.887 3.112 -2.257 1.00 0.00 H new ATOM 0 HA PHE A 19 0.009 0.979 -2.696 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.691 2.831 -0.405 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.430 1.508 -0.153 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.284 3.886 -2.963 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.681 2.171 -0.378 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.476 5.180 -4.133 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.448 3.467 -1.547 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.844 4.968 -3.427 1.00 0.00 H new ATOM 293 N TYR A 20 -2.614 0.354 -0.839 1.00 0.00 N ATOM 294 CA TYR A 20 -3.342 -0.780 -0.227 1.00 0.00 C ATOM 295 C TYR A 20 -3.474 -1.882 -1.273 1.00 0.00 C ATOM 296 O TYR A 20 -3.334 -3.049 -0.974 1.00 0.00 O ATOM 297 CB TYR A 20 -4.731 -0.321 0.219 1.00 0.00 C ATOM 298 CG TYR A 20 -5.400 -1.427 0.999 1.00 0.00 C ATOM 299 CD1 TYR A 20 -5.095 -1.607 2.353 1.00 0.00 C ATOM 300 CD2 TYR A 20 -6.324 -2.273 0.371 1.00 0.00 C ATOM 301 CE1 TYR A 20 -5.714 -2.630 3.081 1.00 0.00 C ATOM 302 CE2 TYR A 20 -6.943 -3.296 1.100 1.00 0.00 C ATOM 303 CZ TYR A 20 -6.637 -3.474 2.455 1.00 0.00 C ATOM 304 OH TYR A 20 -7.247 -4.482 3.175 1.00 0.00 O ATOM 0 H TYR A 20 -3.103 1.249 -0.826 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.800 -1.150 0.643 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.649 0.575 0.835 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.335 -0.057 -0.649 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.382 -0.956 2.837 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -6.559 -2.136 -0.674 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -5.479 -2.768 4.126 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -7.656 -3.948 0.617 1.00 0.00 H new ATOM 0 HH TYR A 20 -7.861 -4.975 2.592 1.00 0.00 H new ATOM 314 N ASN A 21 -3.728 -1.521 -2.505 1.00 0.00 N ATOM 315 CA ASN A 21 -3.853 -2.558 -3.560 1.00 0.00 C ATOM 316 C ASN A 21 -2.490 -3.227 -3.770 1.00 0.00 C ATOM 317 O ASN A 21 -2.390 -4.441 -3.860 1.00 0.00 O ATOM 318 CB ASN A 21 -4.351 -1.913 -4.858 1.00 0.00 C ATOM 319 CG ASN A 21 -3.215 -1.177 -5.571 1.00 0.00 C ATOM 320 OD1 ASN A 21 -2.122 -1.817 -5.876 1.00 0.00 O flip ATOM 321 ND2 ASN A 21 -3.333 -0.005 -5.869 1.00 0.00 N flip ATOM 0 H ASN A 21 -3.853 -0.559 -2.820 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.574 -3.317 -3.256 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.763 -2.679 -5.515 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.159 -1.216 -4.636 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.188 0.498 -5.631 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.577 0.476 -6.357 1.00 0.00 H new ATOM 328 N ASP A 22 -1.429 -2.461 -3.810 1.00 0.00 N ATOM 329 CA ASP A 22 -0.094 -3.086 -3.973 1.00 0.00 C ATOM 330 C ASP A 22 0.113 -4.013 -2.787 1.00 0.00 C ATOM 331 O ASP A 22 0.664 -5.089 -2.904 1.00 0.00 O ATOM 332 CB ASP A 22 0.998 -2.014 -3.991 1.00 0.00 C ATOM 333 CG ASP A 22 0.878 -1.179 -5.267 1.00 0.00 C ATOM 334 OD1 ASP A 22 0.148 -1.589 -6.154 1.00 0.00 O ATOM 335 OD2 ASP A 22 1.522 -0.145 -5.338 1.00 0.00 O ATOM 0 H ASP A 22 -1.434 -1.444 -3.737 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.040 -3.634 -4.914 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.906 -1.372 -3.115 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.981 -2.482 -3.942 1.00 0.00 H new ATOM 340 N LEU A 23 -0.352 -3.600 -1.640 1.00 0.00 N ATOM 341 CA LEU A 23 -0.215 -4.450 -0.434 1.00 0.00 C ATOM 342 C LEU A 23 -1.031 -5.725 -0.628 1.00 0.00 C ATOM 343 O LEU A 23 -0.641 -6.795 -0.212 1.00 0.00 O ATOM 344 CB LEU A 23 -0.730 -3.700 0.788 1.00 0.00 C ATOM 345 CG LEU A 23 0.424 -2.967 1.466 1.00 0.00 C ATOM 346 CD1 LEU A 23 1.466 -3.977 1.950 1.00 0.00 C ATOM 347 CD2 LEU A 23 1.080 -1.995 0.486 1.00 0.00 C ATOM 0 H LEU A 23 -0.822 -2.707 -1.490 1.00 0.00 H new ATOM 0 HA LEU A 23 0.835 -4.701 -0.283 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.501 -2.989 0.492 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.191 -4.398 1.487 1.00 0.00 H new ATOM 0 HG LEU A 23 0.032 -2.409 2.317 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.288 -3.449 2.433 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.006 -4.661 2.663 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.848 -4.542 1.099 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.902 -1.478 0.981 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.463 -2.547 -0.372 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.343 -1.266 0.149 1.00 0.00 H new ATOM 359 N GLN A 24 -2.164 -5.632 -1.268 1.00 0.00 N ATOM 360 CA GLN A 24 -2.964 -6.868 -1.479 1.00 0.00 C ATOM 361 C GLN A 24 -2.049 -7.892 -2.143 1.00 0.00 C ATOM 362 O GLN A 24 -2.023 -9.050 -1.774 1.00 0.00 O ATOM 363 CB GLN A 24 -4.168 -6.580 -2.384 1.00 0.00 C ATOM 364 CG GLN A 24 -5.150 -5.653 -1.661 1.00 0.00 C ATOM 365 CD GLN A 24 -6.354 -5.378 -2.564 1.00 0.00 C ATOM 366 OE1 GLN A 24 -6.232 -5.364 -3.772 1.00 0.00 O ATOM 367 NE2 GLN A 24 -7.525 -5.165 -2.023 1.00 0.00 N ATOM 0 H GLN A 24 -2.563 -4.773 -1.646 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.343 -7.242 -0.528 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.834 -6.118 -3.313 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.664 -7.513 -2.652 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.479 -6.111 -0.728 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -4.657 -4.717 -1.400 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.628 -5.177 -1.008 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.336 -4.987 -2.616 1.00 0.00 H new ATOM 376 N GLN A 25 -1.261 -7.466 -3.096 1.00 0.00 N ATOM 377 CA GLN A 25 -0.311 -8.414 -3.741 1.00 0.00 C ATOM 378 C GLN A 25 0.749 -8.807 -2.706 1.00 0.00 C ATOM 379 O GLN A 25 1.177 -9.940 -2.632 1.00 0.00 O ATOM 380 CB GLN A 25 0.363 -7.739 -4.939 1.00 0.00 C ATOM 381 CG GLN A 25 -0.684 -7.443 -6.014 1.00 0.00 C ATOM 382 CD GLN A 25 -0.012 -6.759 -7.206 1.00 0.00 C ATOM 383 OE1 GLN A 25 0.850 -5.922 -7.033 1.00 0.00 O ATOM 384 NE2 GLN A 25 -0.367 -7.090 -8.418 1.00 0.00 N ATOM 0 H GLN A 25 -1.235 -6.510 -3.452 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.843 -9.298 -4.092 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.847 -6.815 -4.624 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.142 -8.385 -5.343 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.163 -8.368 -6.335 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.467 -6.803 -5.608 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.091 -7.793 -8.563 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.080 -6.645 -9.220 1.00 0.00 H new ATOM 393 N TYR A 26 1.161 -7.865 -1.899 1.00 0.00 N ATOM 394 CA TYR A 26 2.184 -8.149 -0.850 1.00 0.00 C ATOM 395 C TYR A 26 1.713 -9.294 0.041 1.00 0.00 C ATOM 396 O TYR A 26 2.446 -10.224 0.316 1.00 0.00 O ATOM 397 CB TYR A 26 2.356 -6.898 0.015 1.00 0.00 C ATOM 398 CG TYR A 26 3.299 -7.185 1.151 1.00 0.00 C ATOM 399 CD1 TYR A 26 4.673 -7.241 0.918 1.00 0.00 C ATOM 400 CD2 TYR A 26 2.790 -7.399 2.438 1.00 0.00 C ATOM 401 CE1 TYR A 26 5.550 -7.509 1.975 1.00 0.00 C ATOM 402 CE2 TYR A 26 3.667 -7.668 3.497 1.00 0.00 C ATOM 403 CZ TYR A 26 5.047 -7.724 3.265 1.00 0.00 C ATOM 404 OH TYR A 26 5.911 -7.991 4.306 1.00 0.00 O ATOM 0 H TYR A 26 0.829 -6.901 -1.922 1.00 0.00 H new ATOM 0 HA TYR A 26 3.125 -8.423 -1.326 1.00 0.00 H new ATOM 0 HB2 TYR A 26 2.741 -6.077 -0.590 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.389 -6.580 0.405 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.060 -7.078 -0.077 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.725 -7.357 2.614 1.00 0.00 H new ATOM 0 HE1 TYR A 26 6.614 -7.550 1.797 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.279 -7.832 4.492 1.00 0.00 H new ATOM 0 HH TYR A 26 5.399 -8.114 5.133 1.00 0.00 H new ATOM 414 N LEU A 27 0.498 -9.227 0.502 1.00 0.00 N ATOM 415 CA LEU A 27 -0.027 -10.302 1.385 1.00 0.00 C ATOM 416 C LEU A 27 -0.063 -11.637 0.633 1.00 0.00 C ATOM 417 O LEU A 27 0.435 -12.637 1.110 1.00 0.00 O ATOM 418 CB LEU A 27 -1.431 -9.911 1.838 1.00 0.00 C ATOM 419 CG LEU A 27 -1.338 -8.854 2.942 1.00 0.00 C ATOM 420 CD1 LEU A 27 -2.702 -8.184 3.132 1.00 0.00 C ATOM 421 CD2 LEU A 27 -0.912 -9.522 4.254 1.00 0.00 C ATOM 0 H LEU A 27 -0.157 -8.471 0.304 1.00 0.00 H new ATOM 0 HA LEU A 27 0.623 -10.421 2.252 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.001 -9.521 0.995 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.964 -10.789 2.205 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.602 -8.101 2.659 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.632 -7.433 3.918 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.006 -7.707 2.200 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -3.440 -8.935 3.413 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.846 -8.770 5.040 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.648 -10.276 4.534 1.00 0.00 H new ATOM 0 HD23 LEU A 27 0.061 -9.996 4.122 1.00 0.00 H new ATOM 433 N ASN A 28 -0.626 -11.666 -0.548 1.00 0.00 N ATOM 434 CA ASN A 28 -0.656 -12.943 -1.317 1.00 0.00 C ATOM 435 C ASN A 28 0.768 -13.275 -1.753 1.00 0.00 C ATOM 436 O ASN A 28 1.180 -14.418 -1.780 1.00 0.00 O ATOM 437 CB ASN A 28 -1.551 -12.785 -2.549 1.00 0.00 C ATOM 438 CG ASN A 28 -3.013 -12.676 -2.107 1.00 0.00 C ATOM 439 OD1 ASN A 28 -3.360 -11.737 -1.270 1.00 0.00 O flip ATOM 440 ND2 ASN A 28 -3.846 -13.455 -2.527 1.00 0.00 N flip ATOM 0 H ASN A 28 -1.062 -10.867 -1.009 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.055 -13.745 -0.696 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.262 -11.896 -3.110 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.424 -13.638 -3.216 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.574 -14.189 -3.181 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.817 -13.375 -2.225 1.00 0.00 H new ATOM 447 N VAL A 29 1.522 -12.266 -2.079 1.00 0.00 N ATOM 448 CA VAL A 29 2.929 -12.474 -2.502 1.00 0.00 C ATOM 449 C VAL A 29 3.725 -13.017 -1.317 1.00 0.00 C ATOM 450 O VAL A 29 4.588 -13.862 -1.467 1.00 0.00 O ATOM 451 CB VAL A 29 3.509 -11.129 -2.949 1.00 0.00 C ATOM 452 CG1 VAL A 29 5.010 -11.263 -3.182 1.00 0.00 C ATOM 453 CG2 VAL A 29 2.829 -10.691 -4.248 1.00 0.00 C ATOM 0 H VAL A 29 1.217 -11.293 -2.070 1.00 0.00 H new ATOM 0 HA VAL A 29 2.981 -13.185 -3.327 1.00 0.00 H new ATOM 0 HB VAL A 29 3.333 -10.385 -2.172 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.416 -10.303 -3.500 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.495 -11.574 -2.257 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.193 -12.008 -3.956 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.240 -9.734 -4.569 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.005 -11.439 -5.021 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.757 -10.588 -4.081 1.00 0.00 H new ATOM 463 N VAL A 30 3.437 -12.539 -0.138 1.00 0.00 N ATOM 464 CA VAL A 30 4.167 -13.023 1.064 1.00 0.00 C ATOM 465 C VAL A 30 5.670 -12.819 0.861 1.00 0.00 C ATOM 466 O VAL A 30 6.068 -12.572 -0.266 1.00 0.00 O ATOM 467 CB VAL A 30 3.871 -14.509 1.266 1.00 0.00 C ATOM 468 CG1 VAL A 30 4.764 -15.068 2.375 1.00 0.00 C ATOM 469 CG2 VAL A 30 2.403 -14.686 1.662 1.00 0.00 C ATOM 470 OXT VAL A 30 6.398 -12.911 1.836 1.00 0.00 O ATOM 0 H VAL A 30 2.725 -11.832 0.044 1.00 0.00 H new ATOM 0 HA VAL A 30 3.844 -12.465 1.943 1.00 0.00 H new ATOM 0 HB VAL A 30 4.069 -15.044 0.337 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.550 -16.127 2.516 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.811 -14.943 2.097 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.569 -14.532 3.304 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.190 -15.745 1.806 1.00 0.00 H new ATOM 0 HG22 VAL A 30 2.209 -14.147 2.589 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.763 -14.292 0.873 1.00 0.00 H new