USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 194 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 17 HIS : no HD1:sc= 0 X(o=0.88,f=0.66) USER MOD Set 1.2: A 21 THR OG1 : rot 75:sc= 0.883 USER MOD Single : A 1 PHE N :NH3+ -171:sc= 0 (180deg=-0.0844) USER MOD Single : A 3 HIS : no HD1:sc= -0.212 X(o=-0.21,f=-0.48) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.0012) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ -145:sc= -0.342 (180deg=-1.71!) USER MOD Single : A 15 THR OG1 : rot 82:sc= 0.671 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -1.527 15.486 -0.393 1.00 0.00 N ATOM 2 CA PHE A 1 -0.818 14.270 -0.887 1.00 0.00 C ATOM 3 C PHE A 1 -0.294 13.446 0.291 1.00 0.00 C ATOM 4 O PHE A 1 -0.288 12.231 0.258 1.00 0.00 O ATOM 5 CB PHE A 1 0.343 14.804 -1.726 1.00 0.00 C ATOM 6 CG PHE A 1 0.500 13.959 -2.967 1.00 0.00 C ATOM 7 CD1 PHE A 1 0.658 12.572 -2.854 1.00 0.00 C ATOM 8 CD2 PHE A 1 0.488 14.563 -4.230 1.00 0.00 C ATOM 9 CE1 PHE A 1 0.803 11.789 -4.006 1.00 0.00 C ATOM 10 CE2 PHE A 1 0.633 13.779 -5.380 1.00 0.00 C ATOM 11 CZ PHE A 1 0.790 12.392 -5.268 1.00 0.00 C ATOM 0 H1 PHE A 1 -2.007 15.955 -1.188 1.00 0.00 H new ATOM 0 H2 PHE A 1 -2.230 15.211 0.323 1.00 0.00 H new ATOM 0 H3 PHE A 1 -0.839 16.141 0.031 1.00 0.00 H new ATOM 0 HA PHE A 1 -1.472 13.616 -1.464 1.00 0.00 H new ATOM 0 HB2 PHE A 1 0.159 15.842 -2.002 1.00 0.00 H new ATOM 0 HB3 PHE A 1 1.264 14.787 -1.143 1.00 0.00 H new ATOM 0 HD1 PHE A 1 0.668 12.107 -1.879 1.00 0.00 H new ATOM 0 HD2 PHE A 1 0.367 15.633 -4.317 1.00 0.00 H new ATOM 0 HE1 PHE A 1 0.925 10.719 -3.920 1.00 0.00 H new ATOM 0 HE2 PHE A 1 0.624 14.244 -6.355 1.00 0.00 H new ATOM 0 HZ PHE A 1 0.901 11.788 -6.156 1.00 0.00 H new ATOM 23 N PHE A 2 0.152 14.096 1.331 1.00 0.00 N ATOM 24 CA PHE A 2 0.678 13.350 2.509 1.00 0.00 C ATOM 25 C PHE A 2 -0.237 12.174 2.845 1.00 0.00 C ATOM 26 O PHE A 2 0.211 11.066 3.067 1.00 0.00 O ATOM 27 CB PHE A 2 0.688 14.367 3.650 1.00 0.00 C ATOM 28 CG PHE A 2 2.091 14.885 3.853 1.00 0.00 C ATOM 29 CD1 PHE A 2 2.965 14.987 2.763 1.00 0.00 C ATOM 30 CD2 PHE A 2 2.519 15.264 5.130 1.00 0.00 C ATOM 31 CE1 PHE A 2 4.266 15.467 2.952 1.00 0.00 C ATOM 32 CE2 PHE A 2 3.821 15.745 5.320 1.00 0.00 C ATOM 33 CZ PHE A 2 4.694 15.846 4.229 1.00 0.00 C ATOM 0 H PHE A 2 0.175 15.112 1.416 1.00 0.00 H new ATOM 0 HA PHE A 2 1.669 12.935 2.325 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.014 15.193 3.421 1.00 0.00 H new ATOM 0 HB3 PHE A 2 0.324 13.904 4.567 1.00 0.00 H new ATOM 0 HD1 PHE A 2 2.635 14.695 1.777 1.00 0.00 H new ATOM 0 HD2 PHE A 2 1.845 15.186 5.970 1.00 0.00 H new ATOM 0 HE1 PHE A 2 4.940 15.545 2.112 1.00 0.00 H new ATOM 0 HE2 PHE A 2 4.151 16.037 6.306 1.00 0.00 H new ATOM 0 HZ PHE A 2 5.698 16.217 4.374 1.00 0.00 H new ATOM 43 N HIS A 3 -1.517 12.404 2.882 1.00 0.00 N ATOM 44 CA HIS A 3 -2.463 11.299 3.204 1.00 0.00 C ATOM 45 C HIS A 3 -2.334 10.179 2.171 1.00 0.00 C ATOM 46 O HIS A 3 -2.127 9.031 2.507 1.00 0.00 O ATOM 47 CB HIS A 3 -3.853 11.934 3.140 1.00 0.00 C ATOM 48 CG HIS A 3 -4.612 11.605 4.395 1.00 0.00 C ATOM 49 ND1 HIS A 3 -4.027 11.663 5.650 1.00 0.00 N ATOM 50 CD2 HIS A 3 -5.911 11.214 4.605 1.00 0.00 C ATOM 51 CE1 HIS A 3 -4.963 11.315 6.551 1.00 0.00 C ATOM 52 NE2 HIS A 3 -6.131 11.031 5.967 1.00 0.00 N ATOM 0 H HIS A 3 -1.951 13.309 2.703 1.00 0.00 H new ATOM 0 HA HIS A 3 -2.265 10.855 4.180 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -3.766 13.015 3.028 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -4.393 11.565 2.268 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -6.650 11.070 3.831 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -4.792 11.271 7.616 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -6.997 10.742 6.422 1.00 0.00 H new ATOM 60 N HIS A 4 -2.452 10.510 0.916 1.00 0.00 N ATOM 61 CA HIS A 4 -2.335 9.474 -0.152 1.00 0.00 C ATOM 62 C HIS A 4 -1.201 8.503 0.172 1.00 0.00 C ATOM 63 O HIS A 4 -1.406 7.312 0.305 1.00 0.00 O ATOM 64 CB HIS A 4 -2.023 10.255 -1.428 1.00 0.00 C ATOM 65 CG HIS A 4 -3.306 10.602 -2.134 1.00 0.00 C ATOM 66 ND1 HIS A 4 -3.761 9.890 -3.232 1.00 0.00 N ATOM 67 CD2 HIS A 4 -4.240 11.582 -1.909 1.00 0.00 C ATOM 68 CE1 HIS A 4 -4.921 10.448 -3.625 1.00 0.00 C ATOM 69 NE2 HIS A 4 -5.260 11.484 -2.851 1.00 0.00 N ATOM 0 H HIS A 4 -2.625 11.458 0.581 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.243 8.878 -0.249 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.473 11.164 -1.185 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.385 9.662 -2.083 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.191 12.318 -1.120 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.507 10.101 -4.463 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.087 12.075 -2.933 1.00 0.00 H new ATOM 77 N ILE A 5 -0.007 9.002 0.302 1.00 0.00 N ATOM 78 CA ILE A 5 1.144 8.111 0.621 1.00 0.00 C ATOM 79 C ILE A 5 0.745 7.110 1.703 1.00 0.00 C ATOM 80 O ILE A 5 0.873 5.912 1.540 1.00 0.00 O ATOM 81 CB ILE A 5 2.238 9.045 1.132 1.00 0.00 C ATOM 82 CG1 ILE A 5 2.534 10.102 0.068 1.00 0.00 C ATOM 83 CG2 ILE A 5 3.506 8.241 1.417 1.00 0.00 C ATOM 84 CD1 ILE A 5 2.159 11.486 0.601 1.00 0.00 C ATOM 0 H ILE A 5 0.224 9.990 0.201 1.00 0.00 H new ATOM 0 HA ILE A 5 1.474 7.534 -0.243 1.00 0.00 H new ATOM 0 HB ILE A 5 1.905 9.530 2.049 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.591 10.078 -0.199 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.971 9.886 -0.840 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.286 8.909 1.782 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.295 7.484 2.172 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.843 7.756 0.501 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.371 12.238 -0.159 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.097 11.506 0.846 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.742 11.701 1.497 1.00 0.00 H new ATOM 96 N PHE A 6 0.260 7.598 2.806 1.00 0.00 N ATOM 97 CA PHE A 6 -0.154 6.687 3.910 1.00 0.00 C ATOM 98 C PHE A 6 -1.148 5.643 3.392 1.00 0.00 C ATOM 99 O PHE A 6 -1.280 4.569 3.944 1.00 0.00 O ATOM 100 CB PHE A 6 -0.818 7.597 4.943 1.00 0.00 C ATOM 101 CG PHE A 6 0.153 8.669 5.368 1.00 0.00 C ATOM 102 CD1 PHE A 6 1.520 8.385 5.434 1.00 0.00 C ATOM 103 CD2 PHE A 6 -0.317 9.943 5.701 1.00 0.00 C ATOM 104 CE1 PHE A 6 2.421 9.377 5.834 1.00 0.00 C ATOM 105 CE2 PHE A 6 0.583 10.936 6.101 1.00 0.00 C ATOM 106 CZ PHE A 6 1.954 10.655 6.167 1.00 0.00 C ATOM 0 H PHE A 6 0.131 8.592 2.994 1.00 0.00 H new ATOM 0 HA PHE A 6 0.688 6.138 4.332 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.715 8.051 4.521 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.133 7.013 5.808 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.880 7.400 5.176 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.374 10.160 5.649 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.477 9.158 5.886 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.221 11.920 6.359 1.00 0.00 H new ATOM 0 HZ PHE A 6 2.649 11.422 6.474 1.00 0.00 H new ATOM 116 N ARG A 7 -1.848 5.949 2.334 1.00 0.00 N ATOM 117 CA ARG A 7 -2.832 4.972 1.782 1.00 0.00 C ATOM 118 C ARG A 7 -2.117 3.945 0.901 1.00 0.00 C ATOM 119 O ARG A 7 -2.167 2.757 1.147 1.00 0.00 O ATOM 120 CB ARG A 7 -3.800 5.807 0.945 1.00 0.00 C ATOM 121 CG ARG A 7 -4.247 7.029 1.747 1.00 0.00 C ATOM 122 CD ARG A 7 -5.660 7.432 1.321 1.00 0.00 C ATOM 123 NE ARG A 7 -6.483 6.205 1.507 1.00 0.00 N ATOM 124 CZ ARG A 7 -7.143 5.703 0.500 1.00 0.00 C ATOM 125 NH1 ARG A 7 -6.577 5.615 -0.673 1.00 0.00 N ATOM 126 NH2 ARG A 7 -8.370 5.292 0.664 1.00 0.00 N ATOM 0 H ARG A 7 -1.782 6.832 1.828 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.346 4.419 2.568 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.318 6.123 0.020 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.666 5.207 0.665 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.228 6.804 2.813 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.557 7.857 1.583 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.036 8.255 1.929 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.679 7.767 0.284 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.531 5.757 2.422 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.618 5.939 -0.802 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.093 5.222 -1.460 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.814 5.363 1.580 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.886 4.900 -0.124 1.00 0.00 H new ATOM 140 N ALA A 8 -1.456 4.396 -0.129 1.00 0.00 N ATOM 141 CA ALA A 8 -0.742 3.446 -1.031 1.00 0.00 C ATOM 142 C ALA A 8 0.392 2.741 -0.278 1.00 0.00 C ATOM 143 O ALA A 8 0.735 1.613 -0.571 1.00 0.00 O ATOM 144 CB ALA A 8 -0.179 4.315 -2.156 1.00 0.00 C ATOM 0 H ALA A 8 -1.379 5.380 -0.386 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.402 2.665 -1.408 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.363 3.688 -2.864 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.997 4.820 -2.670 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.499 5.058 -1.737 1.00 0.00 H new ATOM 150 N ILE A 9 0.978 3.397 0.687 1.00 0.00 N ATOM 151 CA ILE A 9 2.092 2.763 1.451 1.00 0.00 C ATOM 152 C ILE A 9 1.540 1.709 2.417 1.00 0.00 C ATOM 153 O ILE A 9 2.091 0.635 2.561 1.00 0.00 O ATOM 154 CB ILE A 9 2.753 3.914 2.214 1.00 0.00 C ATOM 155 CG1 ILE A 9 4.150 3.488 2.675 1.00 0.00 C ATOM 156 CG2 ILE A 9 1.904 4.285 3.433 1.00 0.00 C ATOM 157 CD1 ILE A 9 4.033 2.364 3.706 1.00 0.00 C ATOM 0 H ILE A 9 0.734 4.343 0.979 1.00 0.00 H new ATOM 0 HA ILE A 9 2.802 2.249 0.803 1.00 0.00 H new ATOM 0 HB ILE A 9 2.834 4.779 1.556 1.00 0.00 H new ATOM 0 HG12 ILE A 9 4.738 3.151 1.821 1.00 0.00 H new ATOM 0 HG13 ILE A 9 4.675 4.339 3.109 1.00 0.00 H new ATOM 0 HG21 ILE A 9 2.380 5.105 3.972 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.912 4.594 3.105 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.816 3.421 4.091 1.00 0.00 H new ATOM 0 HD11 ILE A 9 5.029 2.064 4.031 1.00 0.00 H new ATOM 0 HD12 ILE A 9 3.461 2.716 4.565 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.525 1.510 3.257 1.00 0.00 H new ATOM 169 N VAL A 10 0.456 2.005 3.081 1.00 0.00 N ATOM 170 CA VAL A 10 -0.129 1.019 4.035 1.00 0.00 C ATOM 171 C VAL A 10 -0.483 -0.279 3.300 1.00 0.00 C ATOM 172 O VAL A 10 -0.234 -1.365 3.783 1.00 0.00 O ATOM 173 CB VAL A 10 -1.387 1.699 4.579 1.00 0.00 C ATOM 174 CG1 VAL A 10 -2.339 0.649 5.156 1.00 0.00 C ATOM 175 CG2 VAL A 10 -0.993 2.686 5.680 1.00 0.00 C ATOM 0 H VAL A 10 -0.050 2.887 3.004 1.00 0.00 H new ATOM 0 HA VAL A 10 0.562 0.748 4.833 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.887 2.230 3.769 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.232 1.140 5.541 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.621 -0.055 4.373 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.842 0.113 5.965 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.887 3.172 6.070 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.491 2.151 6.486 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -0.320 3.439 5.270 1.00 0.00 H new ATOM 185 N HIS A 11 -1.064 -0.172 2.137 1.00 0.00 N ATOM 186 CA HIS A 11 -1.438 -1.397 1.373 1.00 0.00 C ATOM 187 C HIS A 11 -0.192 -2.224 1.041 1.00 0.00 C ATOM 188 O HIS A 11 -0.013 -3.319 1.536 1.00 0.00 O ATOM 189 CB HIS A 11 -2.090 -0.877 0.091 1.00 0.00 C ATOM 190 CG HIS A 11 -3.580 -1.068 0.171 1.00 0.00 C ATOM 191 ND1 HIS A 11 -4.255 -1.963 -0.645 1.00 0.00 N ATOM 192 CD2 HIS A 11 -4.539 -0.485 0.962 1.00 0.00 C ATOM 193 CE1 HIS A 11 -5.561 -1.894 -0.329 1.00 0.00 C ATOM 194 NE2 HIS A 11 -5.789 -1.008 0.645 1.00 0.00 N ATOM 0 H HIS A 11 -1.296 0.711 1.682 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.105 -2.047 1.940 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -1.855 0.178 -0.046 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.691 -1.408 -0.773 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.352 0.265 1.716 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -6.331 -2.483 -0.805 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -6.686 -0.767 1.066 1.00 0.00 H new ATOM 202 N VAL A 12 0.666 -1.711 0.200 1.00 0.00 N ATOM 203 CA VAL A 12 1.897 -2.471 -0.169 1.00 0.00 C ATOM 204 C VAL A 12 2.506 -3.141 1.065 1.00 0.00 C ATOM 205 O VAL A 12 2.871 -4.299 1.034 1.00 0.00 O ATOM 206 CB VAL A 12 2.854 -1.422 -0.737 1.00 0.00 C ATOM 207 CG1 VAL A 12 2.961 -0.245 0.233 1.00 0.00 C ATOM 208 CG2 VAL A 12 4.238 -2.049 -0.931 1.00 0.00 C ATOM 0 H VAL A 12 0.568 -0.800 -0.247 1.00 0.00 H new ATOM 0 HA VAL A 12 1.688 -3.266 -0.885 1.00 0.00 H new ATOM 0 HB VAL A 12 2.475 -1.067 -1.695 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.644 0.501 -0.174 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.977 0.202 0.373 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.339 -0.598 1.193 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.922 -1.303 -1.336 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.614 -2.404 0.028 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.164 -2.887 -1.624 1.00 0.00 H new ATOM 218 N ALA A 13 2.618 -2.426 2.150 1.00 0.00 N ATOM 219 CA ALA A 13 3.207 -3.029 3.381 1.00 0.00 C ATOM 220 C ALA A 13 2.188 -3.950 4.060 1.00 0.00 C ATOM 221 O ALA A 13 2.514 -5.034 4.502 1.00 0.00 O ATOM 222 CB ALA A 13 3.539 -1.840 4.283 1.00 0.00 C ATOM 0 H ALA A 13 2.328 -1.452 2.239 1.00 0.00 H new ATOM 0 HA ALA A 13 4.087 -3.635 3.164 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.978 -2.200 5.213 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.248 -1.186 3.776 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.627 -1.285 4.504 1.00 0.00 H new ATOM 228 N LYS A 14 0.957 -3.527 4.145 1.00 0.00 N ATOM 229 CA LYS A 14 -0.081 -4.378 4.796 1.00 0.00 C ATOM 230 C LYS A 14 -0.202 -5.720 4.068 1.00 0.00 C ATOM 231 O LYS A 14 -0.285 -6.764 4.684 1.00 0.00 O ATOM 232 CB LYS A 14 -1.380 -3.582 4.669 1.00 0.00 C ATOM 233 CG LYS A 14 -2.571 -4.499 4.956 1.00 0.00 C ATOM 234 CD LYS A 14 -3.874 -3.731 4.724 1.00 0.00 C ATOM 235 CE LYS A 14 -4.254 -2.975 5.999 1.00 0.00 C ATOM 236 NZ LYS A 14 -4.530 -4.036 7.008 1.00 0.00 N ATOM 0 H LYS A 14 0.624 -2.630 3.792 1.00 0.00 H new ATOM 0 HA LYS A 14 0.162 -4.602 5.835 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.376 -2.745 5.367 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.465 -3.161 3.667 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.533 -5.375 4.309 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.527 -4.859 5.984 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.754 -3.032 3.896 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.671 -4.421 4.446 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.446 -2.320 6.325 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.129 -2.345 5.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.301 -3.728 7.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.808 -4.913 6.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.674 -4.209 7.573 1.00 0.00 H new ATOM 250 N THR A 15 -0.218 -5.701 2.764 1.00 0.00 N ATOM 251 CA THR A 15 -0.335 -6.978 2.000 1.00 0.00 C ATOM 252 C THR A 15 0.904 -7.842 2.212 1.00 0.00 C ATOM 253 O THR A 15 0.838 -8.903 2.795 1.00 0.00 O ATOM 254 CB THR A 15 -0.415 -6.560 0.543 1.00 0.00 C ATOM 255 OG1 THR A 15 -1.339 -5.489 0.402 1.00 0.00 O ATOM 256 CG2 THR A 15 -0.865 -7.753 -0.300 1.00 0.00 C ATOM 0 H THR A 15 -0.155 -4.858 2.193 1.00 0.00 H new ATOM 0 HA THR A 15 -1.199 -7.560 2.319 1.00 0.00 H new ATOM 0 HB THR A 15 0.566 -6.227 0.203 1.00 0.00 H new ATOM 0 HG1 THR A 15 -0.898 -4.644 0.632 1.00 0.00 H new ATOM 0 HG21 THR A 15 -0.924 -7.457 -1.347 1.00 0.00 H new ATOM 0 HG22 THR A 15 -0.147 -8.566 -0.192 1.00 0.00 H new ATOM 0 HG23 THR A 15 -1.846 -8.088 0.038 1.00 0.00 H new ATOM 264 N ILE A 16 2.040 -7.400 1.745 1.00 0.00 N ATOM 265 CA ILE A 16 3.269 -8.210 1.941 1.00 0.00 C ATOM 266 C ILE A 16 3.325 -8.663 3.394 1.00 0.00 C ATOM 267 O ILE A 16 3.651 -9.793 3.688 1.00 0.00 O ATOM 268 CB ILE A 16 4.431 -7.276 1.604 1.00 0.00 C ATOM 269 CG1 ILE A 16 4.287 -5.967 2.388 1.00 0.00 C ATOM 270 CG2 ILE A 16 4.422 -6.972 0.105 1.00 0.00 C ATOM 271 CD1 ILE A 16 5.116 -6.044 3.670 1.00 0.00 C ATOM 0 H ILE A 16 2.167 -6.522 1.242 1.00 0.00 H new ATOM 0 HA ILE A 16 3.301 -9.103 1.316 1.00 0.00 H new ATOM 0 HB ILE A 16 5.370 -7.758 1.875 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.619 -5.127 1.778 1.00 0.00 H new ATOM 0 HG13 ILE A 16 3.239 -5.790 2.630 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.250 -6.306 -0.136 1.00 0.00 H new ATOM 0 HG22 ILE A 16 4.528 -7.901 -0.455 1.00 0.00 H new ATOM 0 HG23 ILE A 16 3.481 -6.492 -0.163 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.013 -5.113 4.227 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.763 -6.874 4.282 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.164 -6.201 3.416 1.00 0.00 H new ATOM 283 N HIS A 17 2.973 -7.798 4.304 1.00 0.00 N ATOM 284 CA HIS A 17 2.974 -8.200 5.734 1.00 0.00 C ATOM 285 C HIS A 17 1.774 -9.107 5.982 1.00 0.00 C ATOM 286 O HIS A 17 1.787 -9.948 6.859 1.00 0.00 O ATOM 287 CB HIS A 17 2.848 -6.898 6.526 1.00 0.00 C ATOM 288 CG HIS A 17 3.283 -7.130 7.947 1.00 0.00 C ATOM 289 ND1 HIS A 17 2.449 -7.709 8.890 1.00 0.00 N ATOM 290 CD2 HIS A 17 4.462 -6.867 8.600 1.00 0.00 C ATOM 291 CE1 HIS A 17 3.130 -7.775 10.048 1.00 0.00 C ATOM 292 NE2 HIS A 17 4.363 -7.275 9.927 1.00 0.00 N ATOM 0 H HIS A 17 2.687 -6.837 4.119 1.00 0.00 H new ATOM 0 HA HIS A 17 3.872 -8.744 6.025 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.461 -6.121 6.069 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.817 -6.545 6.503 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.333 -6.413 8.152 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.729 -8.183 10.964 1.00 0.00 H new ATOM 0 HE2 HIS A 17 5.078 -7.207 10.651 1.00 0.00 H new ATOM 300 N ARG A 18 0.744 -8.965 5.191 1.00 0.00 N ATOM 301 CA ARG A 18 -0.440 -9.848 5.362 1.00 0.00 C ATOM 302 C ARG A 18 -0.072 -11.239 4.860 1.00 0.00 C ATOM 303 O ARG A 18 -0.072 -12.204 5.598 1.00 0.00 O ATOM 304 CB ARG A 18 -1.532 -9.225 4.489 1.00 0.00 C ATOM 305 CG ARG A 18 -2.681 -10.218 4.302 1.00 0.00 C ATOM 306 CD ARG A 18 -3.867 -9.778 5.155 1.00 0.00 C ATOM 307 NE ARG A 18 -5.032 -10.532 4.614 1.00 0.00 N ATOM 308 CZ ARG A 18 -5.856 -9.952 3.785 1.00 0.00 C ATOM 309 NH1 ARG A 18 -5.571 -9.897 2.513 1.00 0.00 N ATOM 310 NH2 ARG A 18 -6.966 -9.427 4.228 1.00 0.00 N ATOM 0 H ARG A 18 0.674 -8.279 4.439 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.771 -9.938 6.397 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.902 -8.311 4.952 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.119 -8.946 3.519 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.970 -10.265 3.252 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.362 -11.220 4.590 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.703 -10.008 6.208 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.026 -8.702 5.085 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.186 -11.501 4.891 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.704 -10.307 2.166 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.215 -9.444 1.865 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.189 -9.470 5.222 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.610 -8.974 3.580 1.00 0.00 H new ATOM 324 N LEU A 19 0.264 -11.339 3.606 1.00 0.00 N ATOM 325 CA LEU A 19 0.658 -12.657 3.044 1.00 0.00 C ATOM 326 C LEU A 19 1.847 -13.217 3.826 1.00 0.00 C ATOM 327 O LEU A 19 1.914 -14.396 4.110 1.00 0.00 O ATOM 328 CB LEU A 19 1.051 -12.372 1.594 1.00 0.00 C ATOM 329 CG LEU A 19 0.416 -13.420 0.681 1.00 0.00 C ATOM 330 CD1 LEU A 19 0.757 -13.105 -0.777 1.00 0.00 C ATOM 331 CD2 LEU A 19 0.957 -14.804 1.041 1.00 0.00 C ATOM 0 H LEU A 19 0.283 -10.562 2.945 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.143 -13.393 3.105 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.721 -11.374 1.305 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.136 -12.391 1.489 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.666 -13.405 0.812 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.303 -13.853 -1.427 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.372 -12.119 -1.036 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.839 -13.118 -0.909 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.504 -15.552 0.390 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.039 -14.817 0.911 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.714 -15.031 2.079 1.00 0.00 H new ATOM 343 N VAL A 20 2.786 -12.380 4.182 1.00 0.00 N ATOM 344 CA VAL A 20 3.962 -12.881 4.953 1.00 0.00 C ATOM 345 C VAL A 20 3.519 -13.346 6.342 1.00 0.00 C ATOM 346 O VAL A 20 4.081 -14.262 6.908 1.00 0.00 O ATOM 347 CB VAL A 20 4.913 -11.690 5.070 1.00 0.00 C ATOM 348 CG1 VAL A 20 5.972 -11.985 6.135 1.00 0.00 C ATOM 349 CG2 VAL A 20 5.602 -11.454 3.724 1.00 0.00 C ATOM 0 H VAL A 20 2.791 -11.381 3.975 1.00 0.00 H new ATOM 0 HA VAL A 20 4.439 -13.730 4.463 1.00 0.00 H new ATOM 0 HB VAL A 20 4.348 -10.802 5.353 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.650 -11.136 6.219 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.485 -12.156 7.095 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.536 -12.873 5.851 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.280 -10.605 3.806 1.00 0.00 H new ATOM 0 HG22 VAL A 20 6.166 -12.343 3.443 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.851 -11.246 2.962 1.00 0.00 H new ATOM 359 N THR A 21 2.515 -12.723 6.892 1.00 0.00 N ATOM 360 CA THR A 21 2.036 -13.131 8.244 1.00 0.00 C ATOM 361 C THR A 21 1.142 -14.370 8.133 1.00 0.00 C ATOM 362 O THR A 21 0.968 -15.108 9.082 1.00 0.00 O ATOM 363 CB THR A 21 1.234 -11.935 8.760 1.00 0.00 C ATOM 364 OG1 THR A 21 2.115 -10.846 9.002 1.00 0.00 O ATOM 365 CG2 THR A 21 0.525 -12.320 10.060 1.00 0.00 C ATOM 0 H THR A 21 2.005 -11.950 6.465 1.00 0.00 H new ATOM 0 HA THR A 21 2.857 -13.388 8.914 1.00 0.00 H new ATOM 0 HB THR A 21 0.492 -11.644 8.016 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.387 -10.449 8.148 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.047 -11.468 10.429 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.149 -13.156 9.873 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.265 -12.610 10.806 1.00 0.00 H new ATOM 373 N GLY A 22 0.577 -14.601 6.980 1.00 0.00 N ATOM 374 CA GLY A 22 -0.305 -15.790 6.808 1.00 0.00 C ATOM 375 C GLY A 22 0.530 -17.068 6.923 1.00 0.00 C ATOM 376 O GLY A 22 1.699 -17.021 6.580 1.00 0.00 O ATOM 377 OXT GLY A 22 -0.015 -18.071 7.353 1.00 0.00 O ATOM 0 H GLY A 22 0.688 -14.018 6.150 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.089 -15.786 7.565 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.799 -15.752 5.837 1.00 0.00 H new TER 381 GLY A 22