USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 246 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 : X 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 8 TYR OH : rot 180:sc= 0 USER MOD Single : X 11 TYR OH : rot 180:sc= 0 USER MOD Single : X 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG X 1 26.624 -2.869 2.444 1.00 0.00 N ATOM 2 CA ARG X 1 25.206 -2.389 2.464 1.00 0.00 C ATOM 3 C ARG X 1 24.236 -3.582 2.513 1.00 0.00 C ATOM 4 O ARG X 1 24.605 -4.704 2.208 1.00 0.00 O ATOM 5 CB ARG X 1 25.020 -1.593 1.163 1.00 0.00 C ATOM 6 CG ARG X 1 24.154 -0.355 1.422 1.00 0.00 C ATOM 7 CD ARG X 1 23.336 -0.029 0.166 1.00 0.00 C ATOM 8 NE ARG X 1 22.172 0.772 0.647 1.00 0.00 N ATOM 9 CZ ARG X 1 22.072 2.038 0.337 1.00 0.00 C ATOM 10 NH1 ARG X 1 21.531 2.388 -0.802 1.00 0.00 N ATOM 11 NH2 ARG X 1 22.513 2.947 1.169 1.00 0.00 N ATOM 0 H1 ARG X 1 27.267 -2.052 2.411 1.00 0.00 H new ATOM 0 H2 ARG X 1 26.814 -3.425 3.302 1.00 0.00 H new ATOM 0 H3 ARG X 1 26.777 -3.464 1.605 1.00 0.00 H new ATOM 0 HA ARG X 1 24.999 -1.777 3.342 1.00 0.00 H new ATOM 0 HB2 ARG X 1 25.991 -1.291 0.770 1.00 0.00 H new ATOM 0 HB3 ARG X 1 24.551 -2.222 0.406 1.00 0.00 H new ATOM 0 HG2 ARG X 1 23.488 -0.534 2.266 1.00 0.00 H new ATOM 0 HG3 ARG X 1 24.784 0.493 1.688 1.00 0.00 H new ATOM 0 HD2 ARG X 1 23.930 0.534 -0.554 1.00 0.00 H new ATOM 0 HD3 ARG X 1 23.006 -0.939 -0.335 1.00 0.00 H new ATOM 0 HE ARG X 1 21.452 0.330 1.219 1.00 0.00 H new ATOM 0 HH11 ARG X 1 21.189 1.674 -1.445 1.00 0.00 H new ATOM 0 HH12 ARG X 1 21.451 3.375 -1.047 1.00 0.00 H new ATOM 0 HH21 ARG X 1 22.933 2.666 2.055 1.00 0.00 H new ATOM 0 HH22 ARG X 1 22.437 3.936 0.931 1.00 0.00 H new ATOM 27 N LEU X 2 23.002 -3.335 2.895 1.00 0.00 N ATOM 28 CA LEU X 2 21.977 -4.430 2.974 1.00 0.00 C ATOM 29 C LEU X 2 20.554 -3.846 3.038 1.00 0.00 C ATOM 30 O LEU X 2 20.368 -2.679 3.336 1.00 0.00 O ATOM 31 CB LEU X 2 22.336 -5.282 4.219 1.00 0.00 C ATOM 32 CG LEU X 2 21.985 -4.635 5.581 1.00 0.00 C ATOM 33 CD1 LEU X 2 22.474 -3.185 5.680 1.00 0.00 C ATOM 34 CD2 LEU X 2 20.472 -4.687 5.828 1.00 0.00 C ATOM 0 H LEU X 2 22.658 -2.412 3.158 1.00 0.00 H new ATOM 0 HA LEU X 2 21.989 -5.059 2.084 1.00 0.00 H new ATOM 0 HB2 LEU X 2 21.820 -6.240 4.146 1.00 0.00 H new ATOM 0 HB3 LEU X 2 23.405 -5.493 4.199 1.00 0.00 H new ATOM 0 HG LEU X 2 22.501 -5.213 6.347 1.00 0.00 H new ATOM 0 HD11 LEU X 2 22.204 -2.776 6.653 1.00 0.00 H new ATOM 0 HD12 LEU X 2 23.557 -3.158 5.563 1.00 0.00 H new ATOM 0 HD13 LEU X 2 22.009 -2.590 4.894 1.00 0.00 H new ATOM 0 HD21 LEU X 2 20.244 -4.228 6.790 1.00 0.00 H new ATOM 0 HD22 LEU X 2 19.955 -4.145 5.036 1.00 0.00 H new ATOM 0 HD23 LEU X 2 20.140 -5.725 5.834 1.00 0.00 H new ATOM 46 N VAL X 3 19.552 -4.654 2.756 1.00 0.00 N ATOM 47 CA VAL X 3 18.135 -4.162 2.793 1.00 0.00 C ATOM 48 C VAL X 3 17.258 -5.173 3.558 1.00 0.00 C ATOM 49 O VAL X 3 17.452 -6.369 3.431 1.00 0.00 O ATOM 50 CB VAL X 3 17.672 -4.044 1.330 1.00 0.00 C ATOM 51 CG1 VAL X 3 16.346 -3.282 1.269 1.00 0.00 C ATOM 52 CG2 VAL X 3 18.705 -3.284 0.487 1.00 0.00 C ATOM 0 H VAL X 3 19.658 -5.636 2.501 1.00 0.00 H new ATOM 0 HA VAL X 3 18.056 -3.201 3.301 1.00 0.00 H new ATOM 0 HB VAL X 3 17.554 -5.052 0.932 1.00 0.00 H new ATOM 0 HG11 VAL X 3 16.021 -3.200 0.232 1.00 0.00 H new ATOM 0 HG12 VAL X 3 15.591 -3.818 1.845 1.00 0.00 H new ATOM 0 HG13 VAL X 3 16.480 -2.284 1.687 1.00 0.00 H new ATOM 0 HG21 VAL X 3 18.354 -3.214 -0.543 1.00 0.00 H new ATOM 0 HG22 VAL X 3 18.839 -2.281 0.893 1.00 0.00 H new ATOM 0 HG23 VAL X 3 19.656 -3.816 0.511 1.00 0.00 H new ATOM 62 N PRO X 4 16.323 -4.664 4.333 1.00 0.00 N ATOM 63 CA PRO X 4 15.418 -5.539 5.128 1.00 0.00 C ATOM 64 C PRO X 4 14.250 -6.058 4.272 1.00 0.00 C ATOM 65 O PRO X 4 13.143 -5.551 4.333 1.00 0.00 O ATOM 66 CB PRO X 4 14.950 -4.619 6.255 1.00 0.00 C ATOM 67 CG PRO X 4 15.076 -3.224 5.726 1.00 0.00 C ATOM 68 CD PRO X 4 16.011 -3.244 4.546 1.00 0.00 C ATOM 0 HA PRO X 4 15.902 -6.441 5.502 1.00 0.00 H new ATOM 0 HB2 PRO X 4 13.920 -4.839 6.536 1.00 0.00 H new ATOM 0 HB3 PRO X 4 15.560 -4.754 7.148 1.00 0.00 H new ATOM 0 HG2 PRO X 4 14.099 -2.842 5.429 1.00 0.00 H new ATOM 0 HG3 PRO X 4 15.457 -2.558 6.500 1.00 0.00 H new ATOM 0 HD2 PRO X 4 15.543 -2.806 3.664 1.00 0.00 H new ATOM 0 HD3 PRO X 4 16.914 -2.667 4.748 1.00 0.00 H new ATOM 76 N GLY X 5 14.502 -7.074 3.478 1.00 0.00 N ATOM 77 CA GLY X 5 13.433 -7.657 2.608 1.00 0.00 C ATOM 78 C GLY X 5 13.409 -6.990 1.229 1.00 0.00 C ATOM 79 O GLY X 5 12.382 -6.978 0.582 1.00 0.00 O ATOM 0 H GLY X 5 15.412 -7.527 3.396 1.00 0.00 H new ATOM 0 HA2 GLY X 5 13.599 -8.728 2.493 1.00 0.00 H new ATOM 0 HA3 GLY X 5 12.463 -7.535 3.090 1.00 0.00 H new ATOM 83 N ALA X 6 14.515 -6.440 0.779 1.00 0.00 N ATOM 84 CA ALA X 6 14.582 -5.761 -0.563 1.00 0.00 C ATOM 85 C ALA X 6 13.421 -4.760 -0.743 1.00 0.00 C ATOM 86 O ALA X 6 12.790 -4.710 -1.784 1.00 0.00 O ATOM 87 CB ALA X 6 14.515 -6.894 -1.599 1.00 0.00 C ATOM 0 H ALA X 6 15.394 -6.432 1.296 1.00 0.00 H new ATOM 0 HA ALA X 6 15.494 -5.175 -0.672 1.00 0.00 H new ATOM 0 HB1 ALA X 6 14.559 -6.472 -2.603 1.00 0.00 H new ATOM 0 HB2 ALA X 6 15.357 -7.571 -1.453 1.00 0.00 H new ATOM 0 HB3 ALA X 6 13.582 -7.444 -1.477 1.00 0.00 H new ATOM 93 N ALA X 7 13.148 -3.965 0.274 1.00 0.00 N ATOM 94 CA ALA X 7 12.044 -2.943 0.231 1.00 0.00 C ATOM 95 C ALA X 7 10.650 -3.582 0.047 1.00 0.00 C ATOM 96 O ALA X 7 9.740 -2.939 -0.440 1.00 0.00 O ATOM 97 CB ALA X 7 12.383 -2.006 -0.939 1.00 0.00 C ATOM 0 H ALA X 7 13.660 -3.984 1.156 1.00 0.00 H new ATOM 0 HA ALA X 7 11.987 -2.406 1.178 1.00 0.00 H new ATOM 0 HB1 ALA X 7 11.615 -1.237 -1.024 1.00 0.00 H new ATOM 0 HB2 ALA X 7 13.350 -1.535 -0.760 1.00 0.00 H new ATOM 0 HB3 ALA X 7 12.425 -2.580 -1.865 1.00 0.00 H new ATOM 103 N TYR X 8 10.457 -4.825 0.435 1.00 0.00 N ATOM 104 CA TYR X 8 9.102 -5.455 0.272 1.00 0.00 C ATOM 105 C TYR X 8 8.146 -4.928 1.349 1.00 0.00 C ATOM 106 O TYR X 8 6.968 -4.741 1.101 1.00 0.00 O ATOM 107 CB TYR X 8 9.300 -6.971 0.405 1.00 0.00 C ATOM 108 CG TYR X 8 9.355 -7.611 -0.965 1.00 0.00 C ATOM 109 CD1 TYR X 8 10.457 -7.393 -1.803 1.00 0.00 C ATOM 110 CD2 TYR X 8 8.303 -8.428 -1.396 1.00 0.00 C ATOM 111 CE1 TYR X 8 10.504 -7.990 -3.068 1.00 0.00 C ATOM 112 CE2 TYR X 8 8.350 -9.025 -2.661 1.00 0.00 C ATOM 113 CZ TYR X 8 9.450 -8.807 -3.498 1.00 0.00 C ATOM 114 OH TYR X 8 9.496 -9.396 -4.745 1.00 0.00 O ATOM 0 H TYR X 8 11.169 -5.424 0.852 1.00 0.00 H new ATOM 0 HA TYR X 8 8.663 -5.212 -0.696 1.00 0.00 H new ATOM 0 HB2 TYR X 8 10.221 -7.179 0.949 1.00 0.00 H new ATOM 0 HB3 TYR X 8 8.484 -7.403 0.984 1.00 0.00 H new ATOM 0 HD1 TYR X 8 11.270 -6.764 -1.472 1.00 0.00 H new ATOM 0 HD2 TYR X 8 7.454 -8.598 -0.751 1.00 0.00 H new ATOM 0 HE1 TYR X 8 11.353 -7.821 -3.713 1.00 0.00 H new ATOM 0 HE2 TYR X 8 7.537 -9.654 -2.991 1.00 0.00 H new ATOM 0 HH TYR X 8 8.687 -9.931 -4.884 1.00 0.00 H new ATOM 124 N ALA X 9 8.651 -4.677 2.533 1.00 0.00 N ATOM 125 CA ALA X 9 7.791 -4.145 3.640 1.00 0.00 C ATOM 126 C ALA X 9 7.705 -2.605 3.581 1.00 0.00 C ATOM 127 O ALA X 9 7.166 -1.983 4.475 1.00 0.00 O ATOM 128 CB ALA X 9 8.456 -4.607 4.941 1.00 0.00 C ATOM 0 H ALA X 9 9.630 -4.819 2.783 1.00 0.00 H new ATOM 0 HA ALA X 9 6.768 -4.512 3.562 1.00 0.00 H new ATOM 0 HB1 ALA X 9 7.876 -4.251 5.792 1.00 0.00 H new ATOM 0 HB2 ALA X 9 8.499 -5.696 4.961 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.467 -4.203 4.996 1.00 0.00 H new ATOM 134 N LEU X 10 8.221 -1.992 2.537 1.00 0.00 N ATOM 135 CA LEU X 10 8.174 -0.504 2.391 1.00 0.00 C ATOM 136 C LEU X 10 7.601 -0.180 1.007 1.00 0.00 C ATOM 137 O LEU X 10 6.584 0.472 0.880 1.00 0.00 O ATOM 138 CB LEU X 10 9.632 -0.036 2.501 1.00 0.00 C ATOM 139 CG LEU X 10 9.696 1.351 3.151 1.00 0.00 C ATOM 140 CD1 LEU X 10 11.155 1.718 3.422 1.00 0.00 C ATOM 141 CD2 LEU X 10 9.082 2.397 2.211 1.00 0.00 C ATOM 0 H LEU X 10 8.682 -2.475 1.766 1.00 0.00 H new ATOM 0 HA LEU X 10 7.553 -0.015 3.141 1.00 0.00 H new ATOM 0 HB2 LEU X 10 10.207 -0.749 3.092 1.00 0.00 H new ATOM 0 HB3 LEU X 10 10.086 -0.003 1.511 1.00 0.00 H new ATOM 0 HG LEU X 10 9.138 1.332 4.087 1.00 0.00 H new ATOM 0 HD11 LEU X 10 11.202 2.704 3.884 1.00 0.00 H new ATOM 0 HD12 LEU X 10 11.597 0.981 4.093 1.00 0.00 H new ATOM 0 HD13 LEU X 10 11.708 1.731 2.482 1.00 0.00 H new ATOM 0 HD21 LEU X 10 9.131 3.380 2.679 1.00 0.00 H new ATOM 0 HD22 LEU X 10 9.637 2.414 1.273 1.00 0.00 H new ATOM 0 HD23 LEU X 10 8.041 2.141 2.012 1.00 0.00 H new ATOM 153 N TYR X 11 8.258 -0.658 -0.023 1.00 0.00 N ATOM 154 CA TYR X 11 7.793 -0.424 -1.425 1.00 0.00 C ATOM 155 C TYR X 11 6.638 -1.374 -1.766 1.00 0.00 C ATOM 156 O TYR X 11 5.814 -1.069 -2.604 1.00 0.00 O ATOM 157 CB TYR X 11 9.011 -0.707 -2.316 1.00 0.00 C ATOM 158 CG TYR X 11 9.580 0.593 -2.830 1.00 0.00 C ATOM 159 CD1 TYR X 11 10.394 1.371 -1.997 1.00 0.00 C ATOM 160 CD2 TYR X 11 9.300 1.022 -4.133 1.00 0.00 C ATOM 161 CE1 TYR X 11 10.925 2.577 -2.464 1.00 0.00 C ATOM 162 CE2 TYR X 11 9.832 2.229 -4.601 1.00 0.00 C ATOM 163 CZ TYR X 11 10.645 3.006 -3.766 1.00 0.00 C ATOM 164 OH TYR X 11 11.169 4.195 -4.229 1.00 0.00 O ATOM 0 H TYR X 11 9.112 -1.210 0.052 1.00 0.00 H new ATOM 0 HA TYR X 11 7.422 0.591 -1.568 1.00 0.00 H new ATOM 0 HB2 TYR X 11 9.769 -1.248 -1.750 1.00 0.00 H new ATOM 0 HB3 TYR X 11 8.722 -1.344 -3.152 1.00 0.00 H new ATOM 0 HD1 TYR X 11 10.612 1.039 -0.993 1.00 0.00 H new ATOM 0 HD2 TYR X 11 8.674 0.422 -4.777 1.00 0.00 H new ATOM 0 HE1 TYR X 11 11.551 3.177 -1.820 1.00 0.00 H new ATOM 0 HE2 TYR X 11 9.616 2.561 -5.606 1.00 0.00 H new ATOM 0 HH TYR X 11 10.878 4.343 -5.153 1.00 0.00 H new ATOM 174 N GLY X 12 6.577 -2.514 -1.118 1.00 0.00 N ATOM 175 CA GLY X 12 5.483 -3.497 -1.380 1.00 0.00 C ATOM 176 C GLY X 12 4.207 -3.060 -0.652 1.00 0.00 C ATOM 177 O GLY X 12 3.116 -3.261 -1.147 1.00 0.00 O ATOM 0 H GLY X 12 7.250 -2.806 -0.409 1.00 0.00 H new ATOM 0 HA2 GLY X 12 5.295 -3.569 -2.451 1.00 0.00 H new ATOM 0 HA3 GLY X 12 5.784 -4.489 -1.042 1.00 0.00 H new ATOM 181 N VAL X 13 4.337 -2.466 0.514 1.00 0.00 N ATOM 182 CA VAL X 13 3.125 -2.011 1.280 1.00 0.00 C ATOM 183 C VAL X 13 2.611 -0.650 0.775 1.00 0.00 C ATOM 184 O VAL X 13 1.493 -0.273 1.065 1.00 0.00 O ATOM 185 CB VAL X 13 3.534 -1.928 2.765 1.00 0.00 C ATOM 186 CG1 VAL X 13 4.034 -3.290 3.259 1.00 0.00 C ATOM 187 CG2 VAL X 13 4.643 -0.886 2.976 1.00 0.00 C ATOM 0 H VAL X 13 5.230 -2.276 0.969 1.00 0.00 H new ATOM 0 HA VAL X 13 2.306 -2.717 1.141 1.00 0.00 H new ATOM 0 HB VAL X 13 2.652 -1.630 3.332 1.00 0.00 H new ATOM 0 HG11 VAL X 13 4.319 -3.214 4.308 1.00 0.00 H new ATOM 0 HG12 VAL X 13 3.241 -4.030 3.151 1.00 0.00 H new ATOM 0 HG13 VAL X 13 4.899 -3.596 2.670 1.00 0.00 H new ATOM 0 HG21 VAL X 13 4.911 -0.849 4.032 1.00 0.00 H new ATOM 0 HG22 VAL X 13 5.519 -1.162 2.389 1.00 0.00 H new ATOM 0 HG23 VAL X 13 4.287 0.094 2.658 1.00 0.00 H new ATOM 197 N TRP X 14 3.414 0.079 0.030 1.00 0.00 N ATOM 198 CA TRP X 14 2.989 1.419 -0.500 1.00 0.00 C ATOM 199 C TRP X 14 1.731 1.321 -1.390 1.00 0.00 C ATOM 200 O TRP X 14 0.773 2.033 -1.144 1.00 0.00 O ATOM 201 CB TRP X 14 4.190 1.951 -1.298 1.00 0.00 C ATOM 202 CG TRP X 14 3.948 3.356 -1.772 1.00 0.00 C ATOM 203 CD1 TRP X 14 4.446 3.863 -2.923 1.00 0.00 C ATOM 204 CD2 TRP X 14 3.176 4.436 -1.153 1.00 0.00 C ATOM 205 NE1 TRP X 14 4.034 5.174 -3.054 1.00 0.00 N ATOM 206 CE2 TRP X 14 3.251 5.575 -1.992 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.428 4.543 0.035 1.00 0.00 C ATOM 208 CZ2 TRP X 14 2.609 6.771 -1.663 1.00 0.00 C ATOM 209 CZ3 TRP X 14 1.782 5.742 0.367 1.00 0.00 C ATOM 210 CH2 TRP X 14 1.871 6.854 -0.480 1.00 0.00 C ATOM 0 H TRP X 14 4.358 -0.202 -0.236 1.00 0.00 H new ATOM 0 HA TRP X 14 2.715 2.088 0.316 1.00 0.00 H new ATOM 0 HB2 TRP X 14 5.084 1.923 -0.676 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.377 1.303 -2.154 1.00 0.00 H new ATOM 0 HD1 TRP X 14 5.066 3.328 -3.627 1.00 0.00 H new ATOM 0 HE1 TRP X 14 4.279 5.774 -3.842 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.351 3.693 0.697 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 2.683 7.626 -2.319 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 1.212 5.809 1.282 1.00 0.00 H new ATOM 0 HH2 TRP X 14 1.370 7.774 -0.219 1.00 0.00 H new ATOM 221 N PRO X 15 1.754 0.459 -2.391 1.00 0.00 N ATOM 222 CA PRO X 15 0.577 0.315 -3.296 1.00 0.00 C ATOM 223 C PRO X 15 -0.619 -0.302 -2.557 1.00 0.00 C ATOM 224 O PRO X 15 -1.750 0.037 -2.849 1.00 0.00 O ATOM 225 CB PRO X 15 1.090 -0.581 -4.424 1.00 0.00 C ATOM 226 CG PRO X 15 2.218 -1.346 -3.821 1.00 0.00 C ATOM 227 CD PRO X 15 2.842 -0.454 -2.783 1.00 0.00 C ATOM 0 HA PRO X 15 0.207 1.269 -3.671 1.00 0.00 H new ATOM 0 HB2 PRO X 15 0.308 -1.249 -4.785 1.00 0.00 H new ATOM 0 HB3 PRO X 15 1.424 0.010 -5.277 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.860 -2.272 -3.371 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.948 -1.623 -4.582 1.00 0.00 H new ATOM 0 HD2 PRO X 15 3.206 -1.028 -1.931 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.694 0.092 -3.187 1.00 0.00 H new ATOM 235 N LEU X 16 -0.387 -1.183 -1.605 1.00 0.00 N ATOM 236 CA LEU X 16 -1.527 -1.800 -0.849 1.00 0.00 C ATOM 237 C LEU X 16 -2.234 -0.723 -0.028 1.00 0.00 C ATOM 238 O LEU X 16 -3.446 -0.680 0.019 1.00 0.00 O ATOM 239 CB LEU X 16 -0.922 -2.887 0.048 1.00 0.00 C ATOM 240 CG LEU X 16 -1.064 -4.251 -0.633 1.00 0.00 C ATOM 241 CD1 LEU X 16 0.161 -4.515 -1.513 1.00 0.00 C ATOM 242 CD2 LEU X 16 -1.174 -5.349 0.431 1.00 0.00 C ATOM 0 H LEU X 16 0.540 -1.499 -1.321 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.271 -2.238 -1.514 1.00 0.00 H new ATOM 0 HB2 LEU X 16 0.129 -2.672 0.239 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.426 -2.897 1.015 1.00 0.00 H new ATOM 0 HG LEU X 16 -1.962 -4.253 -1.250 1.00 0.00 H new ATOM 0 HD11 LEU X 16 0.059 -5.486 -1.997 1.00 0.00 H new ATOM 0 HD12 LEU X 16 0.238 -3.737 -2.273 1.00 0.00 H new ATOM 0 HD13 LEU X 16 1.060 -4.510 -0.896 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -1.275 -6.319 -0.056 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -0.278 -5.346 1.051 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -2.048 -5.164 1.056 1.00 0.00 H new ATOM 254 N LEU X 17 -1.479 0.152 0.593 1.00 0.00 N ATOM 255 CA LEU X 17 -2.093 1.258 1.398 1.00 0.00 C ATOM 256 C LEU X 17 -2.841 2.184 0.435 1.00 0.00 C ATOM 257 O LEU X 17 -3.910 2.670 0.741 1.00 0.00 O ATOM 258 CB LEU X 17 -0.936 1.993 2.088 1.00 0.00 C ATOM 259 CG LEU X 17 -0.564 1.289 3.398 1.00 0.00 C ATOM 260 CD1 LEU X 17 0.800 1.792 3.880 1.00 0.00 C ATOM 261 CD2 LEU X 17 -1.619 1.595 4.466 1.00 0.00 C ATOM 0 H LEU X 17 -0.459 0.148 0.577 1.00 0.00 H new ATOM 0 HA LEU X 17 -2.798 0.896 2.146 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.071 2.025 1.426 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -1.221 3.025 2.290 1.00 0.00 H new ATOM 0 HG LEU X 17 -0.520 0.213 3.227 1.00 0.00 H new ATOM 0 HD11 LEU X 17 1.064 1.291 4.811 1.00 0.00 H new ATOM 0 HD12 LEU X 17 1.555 1.575 3.125 1.00 0.00 H new ATOM 0 HD13 LEU X 17 0.753 2.868 4.047 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -1.352 1.093 5.396 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -1.665 2.671 4.635 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -2.592 1.239 4.128 1.00 0.00 H new ATOM 273 N LEU X 18 -2.283 2.399 -0.733 1.00 0.00 N ATOM 274 CA LEU X 18 -2.941 3.262 -1.764 1.00 0.00 C ATOM 275 C LEU X 18 -4.241 2.561 -2.185 1.00 0.00 C ATOM 276 O LEU X 18 -5.274 3.189 -2.333 1.00 0.00 O ATOM 277 CB LEU X 18 -1.948 3.348 -2.933 1.00 0.00 C ATOM 278 CG LEU X 18 -1.513 4.800 -3.148 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.666 5.272 -1.963 1.00 0.00 C ATOM 280 CD2 LEU X 18 -0.679 4.893 -4.429 1.00 0.00 C ATOM 0 H LEU X 18 -1.386 2.007 -1.019 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.186 4.263 -1.409 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.077 2.726 -2.727 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.409 2.960 -3.841 1.00 0.00 H new ATOM 0 HG LEU X 18 -2.398 5.430 -3.233 1.00 0.00 H new ATOM 0 HD11 LEU X 18 -0.360 6.306 -2.123 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.253 5.205 -1.047 1.00 0.00 H new ATOM 0 HD13 LEU X 18 0.219 4.642 -1.874 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.367 5.926 -4.586 1.00 0.00 H new ATOM 0 HD22 LEU X 18 0.202 4.258 -4.336 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -1.277 4.562 -5.278 1.00 0.00 H new ATOM 292 N LEU X 19 -4.181 1.253 -2.349 1.00 0.00 N ATOM 293 CA LEU X 19 -5.395 0.468 -2.732 1.00 0.00 C ATOM 294 C LEU X 19 -6.396 0.548 -1.574 1.00 0.00 C ATOM 295 O LEU X 19 -7.579 0.723 -1.779 1.00 0.00 O ATOM 296 CB LEU X 19 -4.912 -0.977 -2.944 1.00 0.00 C ATOM 297 CG LEU X 19 -5.378 -1.488 -4.311 1.00 0.00 C ATOM 298 CD1 LEU X 19 -4.303 -1.197 -5.361 1.00 0.00 C ATOM 299 CD2 LEU X 19 -5.622 -2.999 -4.235 1.00 0.00 C ATOM 0 H LEU X 19 -3.334 0.698 -2.232 1.00 0.00 H new ATOM 0 HA LEU X 19 -5.882 0.841 -3.633 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -3.825 -1.019 -2.882 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.301 -1.619 -2.154 1.00 0.00 H new ATOM 0 HG LEU X 19 -6.303 -0.983 -4.590 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -4.636 -1.561 -6.333 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -4.130 -0.122 -5.416 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -3.377 -1.700 -5.083 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -5.954 -3.363 -5.207 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -4.697 -3.503 -3.955 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -6.389 -3.207 -3.489 1.00 0.00 H new ATOM 311 N LEU X 20 -5.896 0.435 -0.365 1.00 0.00 N ATOM 312 CA LEU X 20 -6.754 0.512 0.863 1.00 0.00 C ATOM 313 C LEU X 20 -7.357 1.920 0.983 1.00 0.00 C ATOM 314 O LEU X 20 -8.528 2.070 1.277 1.00 0.00 O ATOM 315 CB LEU X 20 -5.805 0.228 2.039 1.00 0.00 C ATOM 316 CG LEU X 20 -6.019 -1.194 2.564 1.00 0.00 C ATOM 317 CD1 LEU X 20 -4.821 -1.608 3.422 1.00 0.00 C ATOM 318 CD2 LEU X 20 -7.290 -1.244 3.415 1.00 0.00 C ATOM 0 H LEU X 20 -4.905 0.289 -0.174 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.583 -0.196 0.838 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -4.771 0.353 1.719 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -5.980 0.948 2.838 1.00 0.00 H new ATOM 0 HG LEU X 20 -6.119 -1.877 1.720 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -4.974 -2.620 3.796 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -3.913 -1.577 2.819 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -4.722 -0.922 4.263 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -7.439 -2.258 3.787 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -7.191 -0.559 4.257 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -8.146 -0.951 2.808 1.00 0.00 H new ATOM 330 N LEU X 21 -6.560 2.942 0.748 1.00 0.00 N ATOM 331 CA LEU X 21 -7.053 4.356 0.831 1.00 0.00 C ATOM 332 C LEU X 21 -8.152 4.592 -0.211 1.00 0.00 C ATOM 333 O LEU X 21 -9.110 5.300 0.039 1.00 0.00 O ATOM 334 CB LEU X 21 -5.831 5.238 0.542 1.00 0.00 C ATOM 335 CG LEU X 21 -6.126 6.692 0.934 1.00 0.00 C ATOM 336 CD1 LEU X 21 -4.875 7.322 1.551 1.00 0.00 C ATOM 337 CD2 LEU X 21 -6.530 7.489 -0.312 1.00 0.00 C ATOM 0 H LEU X 21 -5.575 2.852 0.499 1.00 0.00 H new ATOM 0 HA LEU X 21 -7.484 4.582 1.806 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -4.968 4.871 1.098 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -5.575 5.183 -0.516 1.00 0.00 H new ATOM 0 HG LEU X 21 -6.940 6.710 1.659 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -5.087 8.355 1.829 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -4.585 6.760 2.439 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -4.062 7.301 0.826 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -6.739 8.521 -0.032 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -5.717 7.468 -1.037 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -7.422 7.045 -0.754 1.00 0.00 H new ATOM 349 N ALA X 22 -8.011 3.996 -1.366 1.00 0.00 N ATOM 350 CA ALA X 22 -9.028 4.155 -2.450 1.00 0.00 C ATOM 351 C ALA X 22 -9.913 2.897 -2.536 1.00 0.00 C ATOM 352 O ALA X 22 -10.272 2.463 -3.616 1.00 0.00 O ATOM 353 CB ALA X 22 -8.208 4.350 -3.730 1.00 0.00 C ATOM 0 H ALA X 22 -7.222 3.396 -1.608 1.00 0.00 H new ATOM 0 HA ALA X 22 -9.703 4.993 -2.275 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -8.881 4.475 -4.578 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -7.582 5.237 -3.630 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -7.576 3.477 -3.894 1.00 0.00 H new ATOM 359 N LEU X 23 -10.269 2.311 -1.409 1.00 0.00 N ATOM 360 CA LEU X 23 -11.128 1.087 -1.420 1.00 0.00 C ATOM 361 C LEU X 23 -12.535 1.410 -0.888 1.00 0.00 C ATOM 362 O LEU X 23 -12.682 2.041 0.143 1.00 0.00 O ATOM 363 CB LEU X 23 -10.420 0.073 -0.516 1.00 0.00 C ATOM 364 CG LEU X 23 -10.848 -1.354 -0.880 1.00 0.00 C ATOM 365 CD1 LEU X 23 -10.177 -1.783 -2.189 1.00 0.00 C ATOM 366 CD2 LEU X 23 -10.421 -2.311 0.239 1.00 0.00 C ATOM 0 H LEU X 23 -9.997 2.634 -0.481 1.00 0.00 H new ATOM 0 HA LEU X 23 -11.259 0.695 -2.429 1.00 0.00 H new ATOM 0 HB2 LEU X 23 -9.340 0.174 -0.621 1.00 0.00 H new ATOM 0 HB3 LEU X 23 -10.659 0.277 0.528 1.00 0.00 H new ATOM 0 HG LEU X 23 -11.931 -1.383 -1.003 1.00 0.00 H new ATOM 0 HD11 LEU X 23 -10.486 -2.798 -2.441 1.00 0.00 H new ATOM 0 HD12 LEU X 23 -10.473 -1.104 -2.989 1.00 0.00 H new ATOM 0 HD13 LEU X 23 -9.094 -1.753 -2.070 1.00 0.00 H new ATOM 0 HD21 LEU X 23 -10.723 -3.327 -0.016 1.00 0.00 H new ATOM 0 HD22 LEU X 23 -9.338 -2.273 0.356 1.00 0.00 H new ATOM 0 HD23 LEU X 23 -10.898 -2.014 1.173 1.00 0.00 H new ATOM 378 N PRO X 24 -13.526 0.961 -1.622 1.00 0.00 N ATOM 379 CA PRO X 24 -14.944 1.191 -1.249 1.00 0.00 C ATOM 380 C PRO X 24 -15.441 0.104 -0.279 1.00 0.00 C ATOM 381 O PRO X 24 -14.912 -0.994 -0.263 1.00 0.00 O ATOM 382 CB PRO X 24 -15.665 1.116 -2.594 1.00 0.00 C ATOM 383 CG PRO X 24 -14.795 0.277 -3.482 1.00 0.00 C ATOM 384 CD PRO X 24 -13.420 0.197 -2.869 1.00 0.00 C ATOM 0 HA PRO X 24 -15.111 2.134 -0.729 1.00 0.00 H new ATOM 0 HB2 PRO X 24 -16.654 0.671 -2.483 1.00 0.00 H new ATOM 0 HB3 PRO X 24 -15.809 2.111 -3.016 1.00 0.00 H new ATOM 0 HG2 PRO X 24 -15.219 -0.721 -3.593 1.00 0.00 H new ATOM 0 HG3 PRO X 24 -14.740 0.713 -4.480 1.00 0.00 H new ATOM 0 HD2 PRO X 24 -13.131 -0.836 -2.677 1.00 0.00 H new ATOM 0 HD3 PRO X 24 -12.665 0.622 -3.531 1.00 0.00 H new ATOM 392 N PRO X 25 -16.448 0.443 0.501 1.00 0.00 N ATOM 393 CA PRO X 25 -17.020 -0.525 1.482 1.00 0.00 C ATOM 394 C PRO X 25 -17.873 -1.590 0.767 1.00 0.00 C ATOM 395 O PRO X 25 -17.939 -1.632 -0.450 1.00 0.00 O ATOM 396 CB PRO X 25 -17.879 0.356 2.390 1.00 0.00 C ATOM 397 CG PRO X 25 -18.240 1.544 1.561 1.00 0.00 C ATOM 398 CD PRO X 25 -17.143 1.739 0.551 1.00 0.00 C ATOM 0 HA PRO X 25 -16.259 -1.080 2.031 1.00 0.00 H new ATOM 0 HB2 PRO X 25 -18.770 -0.175 2.725 1.00 0.00 H new ATOM 0 HB3 PRO X 25 -17.330 0.652 3.284 1.00 0.00 H new ATOM 0 HG2 PRO X 25 -19.197 1.388 1.063 1.00 0.00 H new ATOM 0 HG3 PRO X 25 -18.347 2.430 2.187 1.00 0.00 H new ATOM 0 HD2 PRO X 25 -17.546 2.010 -0.425 1.00 0.00 H new ATOM 0 HD3 PRO X 25 -16.467 2.540 0.850 1.00 0.00 H new ATOM 406 N ARG X 26 -18.525 -2.446 1.520 1.00 0.00 N ATOM 407 CA ARG X 26 -19.378 -3.511 0.903 1.00 0.00 C ATOM 408 C ARG X 26 -20.833 -3.020 0.818 1.00 0.00 C ATOM 409 O ARG X 26 -21.350 -2.799 -0.263 1.00 0.00 O ATOM 410 CB ARG X 26 -19.238 -4.727 1.831 1.00 0.00 C ATOM 411 CG ARG X 26 -19.819 -5.972 1.155 1.00 0.00 C ATOM 412 CD ARG X 26 -19.327 -7.226 1.884 1.00 0.00 C ATOM 413 NE ARG X 26 -19.614 -8.356 0.954 1.00 0.00 N ATOM 414 CZ ARG X 26 -18.644 -8.910 0.274 1.00 0.00 C ATOM 415 NH1 ARG X 26 -18.305 -8.419 -0.891 1.00 0.00 N ATOM 416 NH2 ARG X 26 -18.019 -9.951 0.763 1.00 0.00 N ATOM 0 H ARG X 26 -18.502 -2.452 2.540 1.00 0.00 H new ATOM 0 HA ARG X 26 -19.076 -3.764 -0.113 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -18.188 -4.891 2.073 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -19.756 -4.539 2.771 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -20.908 -5.933 1.171 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -19.517 -6.005 0.108 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -18.262 -7.160 2.107 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -19.844 -7.357 2.835 1.00 0.00 H new ATOM 0 HE ARG X 26 -20.569 -8.698 0.848 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -18.797 -7.607 -1.265 1.00 0.00 H new ATOM 0 HH12 ARG X 26 -17.549 -8.848 -1.425 1.00 0.00 H new ATOM 0 HH21 ARG X 26 -18.289 -10.328 1.672 1.00 0.00 H new ATOM 0 HH22 ARG X 26 -17.262 -10.386 0.235 1.00 0.00 H new ATOM 430 N ALA X 27 -21.485 -2.843 1.947 1.00 0.00 N ATOM 431 CA ALA X 27 -22.903 -2.362 1.962 1.00 0.00 C ATOM 432 C ALA X 27 -23.230 -1.772 3.343 1.00 0.00 C ATOM 433 O ALA X 27 -24.127 -2.237 4.026 1.00 0.00 O ATOM 434 CB ALA X 27 -23.754 -3.604 1.675 1.00 0.00 C ATOM 0 H ALA X 27 -21.086 -3.015 2.870 1.00 0.00 H new ATOM 0 HA ALA X 27 -23.090 -1.579 1.227 1.00 0.00 H new ATOM 0 HB1 ALA X 27 -24.809 -3.329 1.670 1.00 0.00 H new ATOM 0 HB2 ALA X 27 -23.482 -4.015 0.703 1.00 0.00 H new ATOM 0 HB3 ALA X 27 -23.578 -4.352 2.448 1.00 0.00 H new ATOM 440 N TYR X 28 -22.487 -0.757 3.748 1.00 0.00 N ATOM 441 CA TYR X 28 -22.671 -0.072 5.078 1.00 0.00 C ATOM 442 C TYR X 28 -22.160 -0.937 6.258 1.00 0.00 C ATOM 443 O TYR X 28 -21.813 -0.397 7.292 1.00 0.00 O ATOM 444 CB TYR X 28 -24.170 0.309 5.182 1.00 0.00 C ATOM 445 CG TYR X 28 -24.687 0.206 6.601 1.00 0.00 C ATOM 446 CD1 TYR X 28 -24.524 1.279 7.485 1.00 0.00 C ATOM 447 CD2 TYR X 28 -25.329 -0.963 7.028 1.00 0.00 C ATOM 448 CE1 TYR X 28 -25.004 1.184 8.796 1.00 0.00 C ATOM 449 CE2 TYR X 28 -25.808 -1.058 8.339 1.00 0.00 C ATOM 450 CZ TYR X 28 -25.645 0.015 9.223 1.00 0.00 C ATOM 451 OH TYR X 28 -26.118 -0.076 10.516 1.00 0.00 O ATOM 0 H TYR X 28 -21.732 -0.362 3.187 1.00 0.00 H new ATOM 0 HA TYR X 28 -22.064 0.831 5.141 1.00 0.00 H new ATOM 0 HB2 TYR X 28 -24.311 1.327 4.818 1.00 0.00 H new ATOM 0 HB3 TYR X 28 -24.755 -0.344 4.535 1.00 0.00 H new ATOM 0 HD1 TYR X 28 -24.028 2.180 7.155 1.00 0.00 H new ATOM 0 HD2 TYR X 28 -25.454 -1.791 6.346 1.00 0.00 H new ATOM 0 HE1 TYR X 28 -24.880 2.012 9.478 1.00 0.00 H new ATOM 0 HE2 TYR X 28 -26.303 -1.959 8.669 1.00 0.00 H new ATOM 0 HH TYR X 28 -26.537 -0.952 10.650 1.00 0.00 H new ATOM 461 N ALA X 29 -22.099 -2.247 6.127 1.00 0.00 N ATOM 462 CA ALA X 29 -21.604 -3.110 7.246 1.00 0.00 C ATOM 463 C ALA X 29 -20.195 -3.633 6.928 1.00 0.00 C ATOM 464 O ALA X 29 -19.972 -4.072 5.808 1.00 0.00 O ATOM 465 CB ALA X 29 -22.606 -4.265 7.347 1.00 0.00 C ATOM 466 OXT ALA X 29 -19.357 -3.584 7.814 1.00 0.00 O ATOM 0 H ALA X 29 -22.374 -2.754 5.286 1.00 0.00 H new ATOM 0 HA ALA X 29 -21.533 -2.562 8.186 1.00 0.00 H new ATOM 0 HB1 ALA X 29 -22.305 -4.939 8.149 1.00 0.00 H new ATOM 0 HB2 ALA X 29 -23.599 -3.868 7.560 1.00 0.00 H new ATOM 0 HB3 ALA X 29 -22.628 -4.811 6.404 1.00 0.00 H new TER 472 ALA X 29