USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 202 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 Set 1.1: A 13 HIS : no HE2:sc= -0.333 K(o=-0.65,f=-4.2) USER MOD Set 1.2: A 14 HIS : no HD1:sc= -0.316 K(o=-0.65,f=-5.3!) USER MOD Single : A 1 ASP N :NH3+ -124:sc= 0.23 (180deg=-0.271) USER MOD Single : A 6 HIS : no HD1:sc= -1.12 K(o=-1.1,f=-3.2!) USER MOD Single : A 8 SER OG : rot -60:sc= 0.235 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.447 K(o=-0.45,f=-1.1) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.0035) USER MOD Single : A 28 LYS NZ :NH3+ -114:sc= -0.502 (180deg=-2.47!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.577 -21.352 5.399 1.00 0.00 N ATOM 2 CA ASP A 1 -1.392 -21.284 6.301 1.00 0.00 C ATOM 3 C ASP A 1 -0.272 -20.504 5.607 1.00 0.00 C ATOM 4 O ASP A 1 -0.013 -20.711 4.438 1.00 0.00 O ATOM 5 CB ASP A 1 -0.888 -22.706 6.632 1.00 0.00 C ATOM 6 CG ASP A 1 0.362 -22.615 7.532 1.00 0.00 C ATOM 7 OD1 ASP A 1 0.161 -22.520 8.732 1.00 0.00 O ATOM 8 OD2 ASP A 1 1.444 -22.643 6.968 1.00 0.00 O ATOM 0 H1 ASP A 1 -3.408 -20.964 5.888 1.00 0.00 H new ATOM 0 H2 ASP A 1 -2.391 -20.798 4.539 1.00 0.00 H new ATOM 0 H3 ASP A 1 -2.759 -22.342 5.140 1.00 0.00 H new ATOM 0 HA ASP A 1 -1.680 -20.784 7.226 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -1.671 -23.272 7.136 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -0.649 -23.241 5.713 1.00 0.00 H new ATOM 15 N ALA A 2 0.353 -19.634 6.365 1.00 0.00 N ATOM 16 CA ALA A 2 1.474 -18.786 5.846 1.00 0.00 C ATOM 17 C ALA A 2 1.050 -18.083 4.545 1.00 0.00 C ATOM 18 O ALA A 2 1.469 -18.440 3.459 1.00 0.00 O ATOM 19 CB ALA A 2 2.707 -19.694 5.611 1.00 0.00 C ATOM 0 H ALA A 2 0.127 -19.473 7.346 1.00 0.00 H new ATOM 0 HA ALA A 2 1.728 -18.012 6.571 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.534 -19.094 5.233 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.999 -20.162 6.551 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.457 -20.466 4.884 1.00 0.00 H new ATOM 25 N GLU A 3 0.215 -17.089 4.712 1.00 0.00 N ATOM 26 CA GLU A 3 -0.292 -16.306 3.542 1.00 0.00 C ATOM 27 C GLU A 3 0.657 -15.179 3.119 1.00 0.00 C ATOM 28 O GLU A 3 0.243 -14.191 2.540 1.00 0.00 O ATOM 29 CB GLU A 3 -1.696 -15.759 3.930 1.00 0.00 C ATOM 30 CG GLU A 3 -2.790 -16.814 3.605 1.00 0.00 C ATOM 31 CD GLU A 3 -2.412 -18.197 4.178 1.00 0.00 C ATOM 32 OE1 GLU A 3 -2.472 -18.327 5.391 1.00 0.00 O ATOM 33 OE2 GLU A 3 -2.079 -19.048 3.370 1.00 0.00 O ATOM 0 H GLU A 3 -0.141 -16.783 5.617 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.356 -16.957 2.670 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.719 -15.516 4.992 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.898 -14.836 3.387 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.745 -16.493 4.021 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -2.921 -16.887 2.525 1.00 0.00 H new ATOM 40 N PHE A 4 1.915 -15.386 3.415 1.00 0.00 N ATOM 41 CA PHE A 4 2.985 -14.390 3.072 1.00 0.00 C ATOM 42 C PHE A 4 3.440 -14.607 1.614 1.00 0.00 C ATOM 43 O PHE A 4 4.551 -14.306 1.225 1.00 0.00 O ATOM 44 CB PHE A 4 4.166 -14.584 4.049 1.00 0.00 C ATOM 45 CG PHE A 4 3.632 -14.634 5.491 1.00 0.00 C ATOM 46 CD1 PHE A 4 3.138 -13.492 6.097 1.00 0.00 C ATOM 47 CD2 PHE A 4 3.635 -15.823 6.199 1.00 0.00 C ATOM 48 CE1 PHE A 4 2.656 -13.539 7.389 1.00 0.00 C ATOM 49 CE2 PHE A 4 3.152 -15.869 7.490 1.00 0.00 C ATOM 50 CZ PHE A 4 2.663 -14.728 8.086 1.00 0.00 C ATOM 0 H PHE A 4 2.256 -16.221 3.891 1.00 0.00 H new ATOM 0 HA PHE A 4 2.605 -13.372 3.164 1.00 0.00 H new ATOM 0 HB2 PHE A 4 4.699 -15.505 3.815 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.879 -13.767 3.942 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.130 -12.558 5.555 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.018 -16.721 5.737 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.273 -12.643 7.855 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.157 -16.802 8.035 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.286 -14.765 9.097 1.00 0.00 H new ATOM 60 N ARG A 5 2.508 -15.138 0.870 1.00 0.00 N ATOM 61 CA ARG A 5 2.648 -15.463 -0.574 1.00 0.00 C ATOM 62 C ARG A 5 1.217 -15.501 -1.142 1.00 0.00 C ATOM 63 O ARG A 5 0.932 -16.148 -2.131 1.00 0.00 O ATOM 64 CB ARG A 5 3.351 -16.844 -0.715 1.00 0.00 C ATOM 65 CG ARG A 5 2.673 -17.926 0.184 1.00 0.00 C ATOM 66 CD ARG A 5 1.836 -18.893 -0.680 1.00 0.00 C ATOM 67 NE ARG A 5 1.270 -19.958 0.207 1.00 0.00 N ATOM 68 CZ ARG A 5 0.209 -19.750 0.949 1.00 0.00 C ATOM 69 NH1 ARG A 5 -0.392 -18.591 0.942 1.00 0.00 N ATOM 70 NH2 ARG A 5 -0.219 -20.734 1.689 1.00 0.00 N ATOM 0 H ARG A 5 1.588 -15.375 1.240 1.00 0.00 H new ATOM 0 HA ARG A 5 3.250 -14.732 -1.113 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.321 -17.164 -1.757 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.402 -16.748 -0.441 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.434 -18.482 0.731 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.035 -17.445 0.925 1.00 0.00 H new ATOM 0 HD2 ARG A 5 1.033 -18.353 -1.182 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.456 -19.339 -1.458 1.00 0.00 H new ATOM 0 HE ARG A 5 1.723 -20.872 0.235 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.037 -17.836 0.355 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.217 -18.441 1.523 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.269 -21.630 1.678 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.042 -20.608 2.279 1.00 0.00 H new ATOM 84 N HIS A 6 0.367 -14.776 -0.460 1.00 0.00 N ATOM 85 CA HIS A 6 -1.070 -14.658 -0.811 1.00 0.00 C ATOM 86 C HIS A 6 -1.470 -13.183 -0.752 1.00 0.00 C ATOM 87 O HIS A 6 -2.057 -12.678 -1.688 1.00 0.00 O ATOM 88 CB HIS A 6 -1.903 -15.477 0.198 1.00 0.00 C ATOM 89 CG HIS A 6 -2.545 -16.677 -0.500 1.00 0.00 C ATOM 90 ND1 HIS A 6 -1.903 -17.592 -1.148 1.00 0.00 N ATOM 91 CD2 HIS A 6 -3.873 -17.051 -0.599 1.00 0.00 C ATOM 92 CE1 HIS A 6 -2.742 -18.463 -1.613 1.00 0.00 C ATOM 93 NE2 HIS A 6 -3.978 -18.164 -1.296 1.00 0.00 N ATOM 0 H HIS A 6 0.631 -14.238 0.365 1.00 0.00 H new ATOM 0 HA HIS A 6 -1.251 -15.041 -1.815 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -1.266 -15.819 1.014 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -2.676 -14.847 0.639 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -4.702 -16.510 -0.168 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -2.458 -19.330 -2.191 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -4.827 -18.676 -1.534 1.00 0.00 H new ATOM 101 N ASP A 7 -1.138 -12.541 0.346 1.00 0.00 N ATOM 102 CA ASP A 7 -1.472 -11.091 0.536 1.00 0.00 C ATOM 103 C ASP A 7 -3.002 -10.964 0.383 1.00 0.00 C ATOM 104 O ASP A 7 -3.525 -10.276 -0.474 1.00 0.00 O ATOM 105 CB ASP A 7 -0.643 -10.276 -0.541 1.00 0.00 C ATOM 106 CG ASP A 7 -1.256 -8.902 -0.876 1.00 0.00 C ATOM 107 OD1 ASP A 7 -1.411 -8.123 0.051 1.00 0.00 O ATOM 108 OD2 ASP A 7 -1.536 -8.714 -2.049 1.00 0.00 O ATOM 0 H ASP A 7 -0.643 -12.967 1.129 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.206 -10.691 1.515 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.373 -10.132 -0.173 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.571 -10.866 -1.455 1.00 0.00 H new ATOM 113 N SER A 8 -3.671 -11.676 1.262 1.00 0.00 N ATOM 114 CA SER A 8 -5.169 -11.706 1.294 1.00 0.00 C ATOM 115 C SER A 8 -5.679 -12.126 -0.098 1.00 0.00 C ATOM 116 O SER A 8 -6.708 -11.676 -0.564 1.00 0.00 O ATOM 117 CB SER A 8 -5.687 -10.290 1.681 1.00 0.00 C ATOM 118 OG SER A 8 -7.064 -10.467 1.987 1.00 0.00 O ATOM 0 H SER A 8 -3.227 -12.252 1.977 1.00 0.00 H new ATOM 0 HA SER A 8 -5.535 -12.422 2.030 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.142 -9.892 2.537 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.553 -9.584 0.861 1.00 0.00 H new ATOM 0 HG SER A 8 -7.532 -10.813 1.199 1.00 0.00 H new ATOM 124 N GLY A 9 -4.908 -12.992 -0.711 1.00 0.00 N ATOM 125 CA GLY A 9 -5.237 -13.510 -2.073 1.00 0.00 C ATOM 126 C GLY A 9 -4.487 -12.620 -3.063 1.00 0.00 C ATOM 127 O GLY A 9 -3.792 -13.100 -3.938 1.00 0.00 O ATOM 0 H GLY A 9 -4.047 -13.368 -0.314 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.931 -14.551 -2.177 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.311 -13.473 -2.254 1.00 0.00 H new ATOM 131 N TYR A 10 -4.668 -11.338 -2.867 1.00 0.00 N ATOM 132 CA TYR A 10 -4.024 -10.292 -3.717 1.00 0.00 C ATOM 133 C TYR A 10 -4.461 -8.904 -3.227 1.00 0.00 C ATOM 134 O TYR A 10 -5.399 -8.776 -2.463 1.00 0.00 O ATOM 135 CB TYR A 10 -4.445 -10.460 -5.204 1.00 0.00 C ATOM 136 CG TYR A 10 -3.186 -10.302 -6.069 1.00 0.00 C ATOM 137 CD1 TYR A 10 -2.767 -9.048 -6.466 1.00 0.00 C ATOM 138 CD2 TYR A 10 -2.452 -11.404 -6.455 1.00 0.00 C ATOM 139 CE1 TYR A 10 -1.634 -8.897 -7.235 1.00 0.00 C ATOM 140 CE2 TYR A 10 -1.318 -11.255 -7.224 1.00 0.00 C ATOM 141 CZ TYR A 10 -0.900 -10.000 -7.619 1.00 0.00 C ATOM 142 OH TYR A 10 0.235 -9.851 -8.388 1.00 0.00 O ATOM 0 H TYR A 10 -5.258 -10.962 -2.125 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.942 -10.397 -3.642 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -4.898 -11.438 -5.364 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -5.192 -9.714 -5.476 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.333 -8.177 -6.171 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.768 -12.391 -6.152 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.319 -7.910 -7.539 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.752 -12.126 -7.520 1.00 0.00 H new ATOM 0 HH TYR A 10 0.628 -10.731 -8.565 1.00 0.00 H new ATOM 152 N GLU A 11 -3.755 -7.905 -3.694 1.00 0.00 N ATOM 153 CA GLU A 11 -4.045 -6.495 -3.322 1.00 0.00 C ATOM 154 C GLU A 11 -3.254 -5.655 -4.308 1.00 0.00 C ATOM 155 O GLU A 11 -2.046 -5.777 -4.395 1.00 0.00 O ATOM 156 CB GLU A 11 -3.572 -6.211 -1.875 1.00 0.00 C ATOM 157 CG GLU A 11 -3.841 -4.727 -1.497 1.00 0.00 C ATOM 158 CD GLU A 11 -2.743 -3.798 -2.064 1.00 0.00 C ATOM 159 OE1 GLU A 11 -1.590 -4.041 -1.749 1.00 0.00 O ATOM 160 OE2 GLU A 11 -3.122 -2.890 -2.785 1.00 0.00 O ATOM 0 H GLU A 11 -2.969 -8.016 -4.335 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.112 -6.274 -3.358 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -4.092 -6.870 -1.180 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.508 -6.429 -1.784 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.814 -4.422 -1.882 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.881 -4.627 -0.412 1.00 0.00 H new ATOM 167 N VAL A 12 -3.973 -4.830 -5.019 1.00 0.00 N ATOM 168 CA VAL A 12 -3.344 -3.945 -6.023 1.00 0.00 C ATOM 169 C VAL A 12 -3.669 -2.492 -5.680 1.00 0.00 C ATOM 170 O VAL A 12 -2.777 -1.693 -5.481 1.00 0.00 O ATOM 171 CB VAL A 12 -3.888 -4.317 -7.412 1.00 0.00 C ATOM 172 CG1 VAL A 12 -3.559 -3.224 -8.467 1.00 0.00 C ATOM 173 CG2 VAL A 12 -3.276 -5.651 -7.859 1.00 0.00 C ATOM 0 H VAL A 12 -4.986 -4.735 -4.941 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.261 -4.066 -6.023 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.972 -4.402 -7.337 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.959 -3.522 -9.436 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.009 -2.278 -8.164 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.478 -3.104 -8.542 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.661 -5.916 -8.844 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.191 -5.556 -7.907 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.541 -6.430 -7.144 1.00 0.00 H new ATOM 183 N HIS A 13 -4.957 -2.244 -5.630 1.00 0.00 N ATOM 184 CA HIS A 13 -5.563 -0.905 -5.319 1.00 0.00 C ATOM 185 C HIS A 13 -5.439 0.047 -6.520 1.00 0.00 C ATOM 186 O HIS A 13 -6.411 0.653 -6.925 1.00 0.00 O ATOM 187 CB HIS A 13 -4.863 -0.268 -4.083 1.00 0.00 C ATOM 188 CG HIS A 13 -5.647 0.972 -3.646 1.00 0.00 C ATOM 189 ND1 HIS A 13 -5.701 2.081 -4.306 1.00 0.00 N ATOM 190 CD2 HIS A 13 -6.430 1.201 -2.527 1.00 0.00 C ATOM 191 CE1 HIS A 13 -6.444 2.931 -3.672 1.00 0.00 C ATOM 192 NE2 HIS A 13 -6.918 2.425 -2.560 1.00 0.00 N ATOM 0 H HIS A 13 -5.657 -2.965 -5.804 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.619 -1.060 -5.099 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.813 -0.988 -3.266 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.837 0.004 -4.331 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -5.230 2.260 -5.193 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -6.614 0.482 -1.742 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -6.648 3.934 -4.017 1.00 0.00 H new ATOM 200 N HIS A 14 -4.245 0.139 -7.047 1.00 0.00 N ATOM 201 CA HIS A 14 -3.945 1.014 -8.215 1.00 0.00 C ATOM 202 C HIS A 14 -2.585 0.594 -8.786 1.00 0.00 C ATOM 203 O HIS A 14 -1.829 -0.118 -8.150 1.00 0.00 O ATOM 204 CB HIS A 14 -3.889 2.494 -7.761 1.00 0.00 C ATOM 205 CG HIS A 14 -5.276 3.129 -7.898 1.00 0.00 C ATOM 206 ND1 HIS A 14 -5.997 3.552 -6.913 1.00 0.00 N ATOM 207 CD2 HIS A 14 -6.045 3.385 -9.020 1.00 0.00 C ATOM 208 CE1 HIS A 14 -7.112 4.031 -7.363 1.00 0.00 C ATOM 209 NE2 HIS A 14 -7.185 3.947 -8.669 1.00 0.00 N ATOM 0 H HIS A 14 -3.437 -0.378 -6.700 1.00 0.00 H new ATOM 0 HA HIS A 14 -4.721 0.913 -8.973 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.551 2.554 -6.726 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.166 3.043 -8.365 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -5.754 3.158 -10.035 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.888 4.449 -6.739 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -7.949 4.247 -9.275 1.00 0.00 H new ATOM 217 N GLN A 15 -2.301 1.054 -9.979 1.00 0.00 N ATOM 218 CA GLN A 15 -1.000 0.706 -10.636 1.00 0.00 C ATOM 219 C GLN A 15 0.188 1.485 -10.067 1.00 0.00 C ATOM 220 O GLN A 15 1.238 1.575 -10.670 1.00 0.00 O ATOM 221 CB GLN A 15 -1.148 0.973 -12.154 1.00 0.00 C ATOM 222 CG GLN A 15 -1.711 -0.287 -12.829 1.00 0.00 C ATOM 223 CD GLN A 15 -0.569 -1.284 -13.076 1.00 0.00 C ATOM 224 OE1 GLN A 15 0.095 -1.252 -14.092 1.00 0.00 O ATOM 225 NE2 GLN A 15 -0.309 -2.185 -12.166 1.00 0.00 N ATOM 0 H GLN A 15 -2.914 1.657 -10.528 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.784 -0.344 -10.440 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.812 1.820 -12.325 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.182 1.233 -12.587 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.475 -0.741 -12.198 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.191 -0.025 -13.772 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.862 -2.219 -11.309 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.447 -2.854 -12.312 1.00 0.00 H new ATOM 234 N PHE A 16 -0.007 2.025 -8.897 1.00 0.00 N ATOM 235 CA PHE A 16 1.082 2.809 -8.239 1.00 0.00 C ATOM 236 C PHE A 16 2.248 1.874 -7.884 1.00 0.00 C ATOM 237 O PHE A 16 3.380 2.304 -7.772 1.00 0.00 O ATOM 238 CB PHE A 16 0.512 3.484 -6.971 1.00 0.00 C ATOM 239 CG PHE A 16 0.384 2.500 -5.792 1.00 0.00 C ATOM 240 CD1 PHE A 16 -0.759 1.739 -5.627 1.00 0.00 C ATOM 241 CD2 PHE A 16 1.415 2.367 -4.878 1.00 0.00 C ATOM 242 CE1 PHE A 16 -0.869 0.864 -4.567 1.00 0.00 C ATOM 243 CE2 PHE A 16 1.305 1.491 -3.819 1.00 0.00 C ATOM 244 CZ PHE A 16 0.162 0.738 -3.663 1.00 0.00 C ATOM 0 H PHE A 16 -0.874 1.959 -8.365 1.00 0.00 H new ATOM 0 HA PHE A 16 1.456 3.578 -8.914 1.00 0.00 H new ATOM 0 HB2 PHE A 16 1.158 4.312 -6.681 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -0.467 3.907 -7.196 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.571 1.831 -6.333 1.00 0.00 H new ATOM 0 HD2 PHE A 16 2.314 2.955 -4.995 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -1.767 0.276 -4.445 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.115 1.395 -3.111 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.075 0.051 -2.834 1.00 0.00 H new ATOM 254 N LEU A 17 1.913 0.616 -7.725 1.00 0.00 N ATOM 255 CA LEU A 17 2.922 -0.424 -7.382 1.00 0.00 C ATOM 256 C LEU A 17 3.861 -0.520 -8.577 1.00 0.00 C ATOM 257 O LEU A 17 5.064 -0.591 -8.433 1.00 0.00 O ATOM 258 CB LEU A 17 2.209 -1.771 -7.145 1.00 0.00 C ATOM 259 CG LEU A 17 1.284 -1.675 -5.902 1.00 0.00 C ATOM 260 CD1 LEU A 17 0.188 -2.757 -5.986 1.00 0.00 C ATOM 261 CD2 LEU A 17 2.110 -1.887 -4.614 1.00 0.00 C ATOM 0 H LEU A 17 0.961 0.264 -7.822 1.00 0.00 H new ATOM 0 HA LEU A 17 3.473 -0.174 -6.475 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.623 -2.040 -8.024 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.946 -2.561 -6.999 1.00 0.00 H new ATOM 0 HG LEU A 17 0.823 -0.687 -5.879 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.460 -2.687 -5.112 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.403 -2.606 -6.889 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.652 -3.743 -6.016 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.454 -1.818 -3.746 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.577 -2.872 -4.639 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.882 -1.121 -4.547 1.00 0.00 H new ATOM 273 N VAL A 18 3.244 -0.513 -9.731 1.00 0.00 N ATOM 274 CA VAL A 18 4.009 -0.597 -11.003 1.00 0.00 C ATOM 275 C VAL A 18 4.811 0.695 -11.134 1.00 0.00 C ATOM 276 O VAL A 18 5.989 0.672 -11.426 1.00 0.00 O ATOM 277 CB VAL A 18 2.980 -0.803 -12.165 1.00 0.00 C ATOM 278 CG1 VAL A 18 3.346 -0.014 -13.452 1.00 0.00 C ATOM 279 CG2 VAL A 18 2.962 -2.305 -12.484 1.00 0.00 C ATOM 0 H VAL A 18 2.232 -0.452 -9.843 1.00 0.00 H new ATOM 0 HA VAL A 18 4.709 -1.432 -11.033 1.00 0.00 H new ATOM 0 HB VAL A 18 2.009 -0.430 -11.841 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.594 -0.199 -14.219 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.380 1.052 -13.228 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.321 -0.340 -13.814 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.256 -2.497 -13.292 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.958 -2.624 -12.790 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.659 -2.862 -11.597 1.00 0.00 H new ATOM 289 N PHE A 19 4.137 1.787 -10.902 1.00 0.00 N ATOM 290 CA PHE A 19 4.798 3.120 -10.988 1.00 0.00 C ATOM 291 C PHE A 19 5.882 3.269 -9.895 1.00 0.00 C ATOM 292 O PHE A 19 6.497 4.312 -9.776 1.00 0.00 O ATOM 293 CB PHE A 19 3.713 4.205 -10.831 1.00 0.00 C ATOM 294 CG PHE A 19 4.215 5.528 -11.433 1.00 0.00 C ATOM 295 CD1 PHE A 19 4.259 5.700 -12.806 1.00 0.00 C ATOM 296 CD2 PHE A 19 4.630 6.563 -10.615 1.00 0.00 C ATOM 297 CE1 PHE A 19 4.710 6.884 -13.350 1.00 0.00 C ATOM 298 CE2 PHE A 19 5.081 7.748 -11.158 1.00 0.00 C ATOM 299 CZ PHE A 19 5.121 7.909 -12.526 1.00 0.00 C ATOM 0 H PHE A 19 3.148 1.813 -10.654 1.00 0.00 H new ATOM 0 HA PHE A 19 5.295 3.225 -11.953 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.796 3.891 -11.330 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.471 4.342 -9.777 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.937 4.900 -13.456 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.601 6.442 -9.542 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.741 7.008 -14.422 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.403 8.550 -10.511 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.474 8.837 -12.951 1.00 0.00 H new ATOM 309 N PHE A 20 6.082 2.219 -9.130 1.00 0.00 N ATOM 310 CA PHE A 20 7.100 2.217 -8.039 1.00 0.00 C ATOM 311 C PHE A 20 7.859 0.870 -7.980 1.00 0.00 C ATOM 312 O PHE A 20 8.567 0.621 -7.023 1.00 0.00 O ATOM 313 CB PHE A 20 6.372 2.492 -6.703 1.00 0.00 C ATOM 314 CG PHE A 20 7.381 3.036 -5.678 1.00 0.00 C ATOM 315 CD1 PHE A 20 7.900 4.312 -5.819 1.00 0.00 C ATOM 316 CD2 PHE A 20 7.786 2.262 -4.604 1.00 0.00 C ATOM 317 CE1 PHE A 20 8.807 4.804 -4.904 1.00 0.00 C ATOM 318 CE2 PHE A 20 8.694 2.755 -3.689 1.00 0.00 C ATOM 319 CZ PHE A 20 9.205 4.026 -3.839 1.00 0.00 C ATOM 0 H PHE A 20 5.566 1.344 -9.223 1.00 0.00 H new ATOM 0 HA PHE A 20 7.842 2.992 -8.231 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.567 3.211 -6.855 1.00 0.00 H new ATOM 0 HB3 PHE A 20 5.914 1.576 -6.329 1.00 0.00 H new ATOM 0 HD1 PHE A 20 7.592 4.927 -6.652 1.00 0.00 H new ATOM 0 HD2 PHE A 20 7.389 1.265 -4.481 1.00 0.00 H new ATOM 0 HE1 PHE A 20 9.206 5.801 -5.023 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.004 2.144 -2.854 1.00 0.00 H new ATOM 0 HZ PHE A 20 9.916 4.411 -3.123 1.00 0.00 H new ATOM 329 N ALA A 21 7.705 0.034 -8.986 1.00 0.00 N ATOM 330 CA ALA A 21 8.411 -1.288 -8.996 1.00 0.00 C ATOM 331 C ALA A 21 8.775 -1.717 -10.415 1.00 0.00 C ATOM 332 O ALA A 21 9.783 -2.355 -10.642 1.00 0.00 O ATOM 333 CB ALA A 21 7.504 -2.349 -8.353 1.00 0.00 C ATOM 0 H ALA A 21 7.119 0.214 -9.801 1.00 0.00 H new ATOM 0 HA ALA A 21 9.336 -1.188 -8.429 1.00 0.00 H new ATOM 0 HB1 ALA A 21 8.012 -3.313 -8.357 1.00 0.00 H new ATOM 0 HB2 ALA A 21 7.280 -2.062 -7.326 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.576 -2.426 -8.919 1.00 0.00 H new ATOM 339 N GLU A 22 7.925 -1.349 -11.330 1.00 0.00 N ATOM 340 CA GLU A 22 8.126 -1.676 -12.769 1.00 0.00 C ATOM 341 C GLU A 22 9.271 -0.773 -13.245 1.00 0.00 C ATOM 342 O GLU A 22 10.173 -1.178 -13.951 1.00 0.00 O ATOM 343 CB GLU A 22 6.825 -1.363 -13.523 1.00 0.00 C ATOM 344 CG GLU A 22 6.744 -2.188 -14.818 1.00 0.00 C ATOM 345 CD GLU A 22 5.431 -1.841 -15.541 1.00 0.00 C ATOM 346 OE1 GLU A 22 5.446 -0.847 -16.251 1.00 0.00 O ATOM 347 OE2 GLU A 22 4.483 -2.585 -15.342 1.00 0.00 O ATOM 0 H GLU A 22 7.075 -0.820 -11.135 1.00 0.00 H new ATOM 0 HA GLU A 22 8.370 -2.724 -12.940 1.00 0.00 H new ATOM 0 HB2 GLU A 22 5.967 -1.585 -12.888 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.780 -0.300 -13.758 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.598 -1.970 -15.459 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.780 -3.253 -14.591 1.00 0.00 H new ATOM 354 N ASP A 23 9.144 0.448 -12.797 1.00 0.00 N ATOM 355 CA ASP A 23 10.112 1.538 -13.101 1.00 0.00 C ATOM 356 C ASP A 23 11.333 1.493 -12.173 1.00 0.00 C ATOM 357 O ASP A 23 12.458 1.633 -12.616 1.00 0.00 O ATOM 358 CB ASP A 23 9.366 2.889 -12.960 1.00 0.00 C ATOM 359 CG ASP A 23 8.938 3.150 -11.496 1.00 0.00 C ATOM 360 OD1 ASP A 23 8.322 2.263 -10.931 1.00 0.00 O ATOM 361 OD2 ASP A 23 9.252 4.227 -11.019 1.00 0.00 O ATOM 0 H ASP A 23 8.369 0.745 -12.204 1.00 0.00 H new ATOM 0 HA ASP A 23 10.490 1.413 -14.116 1.00 0.00 H new ATOM 0 HB2 ASP A 23 10.010 3.699 -13.302 1.00 0.00 H new ATOM 0 HB3 ASP A 23 8.486 2.889 -13.603 1.00 0.00 H new ATOM 366 N VAL A 24 11.060 1.296 -10.911 1.00 0.00 N ATOM 367 CA VAL A 24 12.141 1.227 -9.879 1.00 0.00 C ATOM 368 C VAL A 24 12.911 -0.077 -10.106 1.00 0.00 C ATOM 369 O VAL A 24 14.104 -0.067 -10.342 1.00 0.00 O ATOM 370 CB VAL A 24 11.490 1.263 -8.483 1.00 0.00 C ATOM 371 CG1 VAL A 24 12.550 1.065 -7.374 1.00 0.00 C ATOM 372 CG2 VAL A 24 10.786 2.620 -8.267 1.00 0.00 C ATOM 0 H VAL A 24 10.116 1.178 -10.543 1.00 0.00 H new ATOM 0 HA VAL A 24 12.831 2.067 -9.952 1.00 0.00 H new ATOM 0 HB VAL A 24 10.764 0.452 -8.428 1.00 0.00 H new ATOM 0 HG11 VAL A 24 12.065 1.094 -6.398 1.00 0.00 H new ATOM 0 HG12 VAL A 24 13.040 0.100 -7.507 1.00 0.00 H new ATOM 0 HG13 VAL A 24 13.293 1.860 -7.434 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.328 2.639 -7.278 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.517 3.425 -8.344 1.00 0.00 H new ATOM 0 HG23 VAL A 24 10.016 2.755 -9.026 1.00 0.00 H new ATOM 382 N GLY A 25 12.183 -1.161 -10.024 1.00 0.00 N ATOM 383 CA GLY A 25 12.784 -2.512 -10.224 1.00 0.00 C ATOM 384 C GLY A 25 12.867 -2.790 -11.730 1.00 0.00 C ATOM 385 O GLY A 25 12.794 -1.875 -12.530 1.00 0.00 O ATOM 0 H GLY A 25 11.183 -1.166 -9.824 1.00 0.00 H new ATOM 0 HA2 GLY A 25 13.777 -2.555 -9.776 1.00 0.00 H new ATOM 0 HA3 GLY A 25 12.178 -3.273 -9.731 1.00 0.00 H new ATOM 389 N SER A 26 13.017 -4.047 -12.071 1.00 0.00 N ATOM 390 CA SER A 26 13.115 -4.470 -13.510 1.00 0.00 C ATOM 391 C SER A 26 14.302 -3.801 -14.232 1.00 0.00 C ATOM 392 O SER A 26 14.380 -3.818 -15.446 1.00 0.00 O ATOM 393 CB SER A 26 11.794 -4.109 -14.251 1.00 0.00 C ATOM 394 OG SER A 26 10.751 -4.430 -13.338 1.00 0.00 O ATOM 0 H SER A 26 13.077 -4.815 -11.402 1.00 0.00 H new ATOM 0 HA SER A 26 13.279 -5.548 -13.525 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.770 -3.053 -14.520 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.695 -4.676 -15.177 1.00 0.00 H new ATOM 0 HG SER A 26 9.884 -4.223 -13.746 1.00 0.00 H new ATOM 400 N ASN A 27 15.192 -3.231 -13.454 1.00 0.00 N ATOM 401 CA ASN A 27 16.399 -2.540 -14.013 1.00 0.00 C ATOM 402 C ASN A 27 17.240 -3.500 -14.866 1.00 0.00 C ATOM 403 O ASN A 27 17.900 -3.091 -15.802 1.00 0.00 O ATOM 404 CB ASN A 27 17.230 -1.999 -12.838 1.00 0.00 C ATOM 405 CG ASN A 27 18.296 -1.030 -13.366 1.00 0.00 C ATOM 406 OD1 ASN A 27 19.396 -1.418 -13.704 1.00 0.00 O ATOM 407 ND2 ASN A 27 18.008 0.240 -13.452 1.00 0.00 N ATOM 0 H ASN A 27 15.131 -3.215 -12.436 1.00 0.00 H new ATOM 0 HA ASN A 27 16.084 -1.722 -14.661 1.00 0.00 H new ATOM 0 HB2 ASN A 27 16.582 -1.489 -12.125 1.00 0.00 H new ATOM 0 HB3 ASN A 27 17.705 -2.823 -12.305 1.00 0.00 H new ATOM 0 HD21 ASN A 27 18.704 0.898 -13.801 1.00 0.00 H new ATOM 0 HD22 ASN A 27 17.086 0.574 -13.170 1.00 0.00 H new ATOM 414 N LYS A 28 17.179 -4.753 -14.500 1.00 0.00 N ATOM 415 CA LYS A 28 17.937 -5.818 -15.227 1.00 0.00 C ATOM 416 C LYS A 28 17.418 -5.996 -16.670 1.00 0.00 C ATOM 417 O LYS A 28 18.229 -6.392 -17.490 1.00 0.00 O ATOM 418 CB LYS A 28 17.799 -7.142 -14.438 1.00 0.00 C ATOM 419 CG LYS A 28 16.309 -7.567 -14.327 1.00 0.00 C ATOM 420 CD LYS A 28 16.142 -8.554 -13.154 1.00 0.00 C ATOM 421 CE LYS A 28 14.654 -8.907 -12.983 1.00 0.00 C ATOM 422 NZ LYS A 28 13.901 -7.732 -12.458 1.00 0.00 N ATOM 423 OXT LYS A 28 16.243 -5.729 -16.874 1.00 0.00 O ATOM 0 H LYS A 28 16.625 -5.091 -13.713 1.00 0.00 H new ATOM 0 HA LYS A 28 18.985 -5.527 -15.296 1.00 0.00 H new ATOM 0 HB2 LYS A 28 18.369 -7.927 -14.934 1.00 0.00 H new ATOM 0 HB3 LYS A 28 18.223 -7.022 -13.441 1.00 0.00 H new ATOM 0 HG2 LYS A 28 15.680 -6.690 -14.171 1.00 0.00 H new ATOM 0 HG3 LYS A 28 15.982 -8.032 -15.257 1.00 0.00 H new ATOM 0 HD2 LYS A 28 16.721 -9.458 -13.341 1.00 0.00 H new ATOM 0 HD3 LYS A 28 16.529 -8.112 -12.236 1.00 0.00 H new ATOM 0 HE2 LYS A 28 14.235 -9.218 -13.940 1.00 0.00 H new ATOM 0 HE3 LYS A 28 14.549 -9.750 -12.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 13.550 -7.944 -11.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 14.530 -6.905 -12.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.097 -7.527 -13.085 1.00 0.00 H new TER 437 LYS A 28