USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 242 hydrogens (2 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 1 ALA N :NH3+ -114:sc= -0.609 (180deg=-2.6!) USER MOD Single : A 7 THR OG1 : rot -44:sc= 0.42! USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 CYS SG : rot 89:sc= -0.803 USER MOD Single : A 17 GLN : amide:sc= -1.23! K(o=-1.2!,f=0) USER MOD Single : A 30 ASN : amide:sc= -4.88! K(o=-4.9!,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 21.943 8.028 -0.238 1.00 0.00 N ATOM 2 CA ALA A 1 22.570 7.586 1.040 1.00 0.00 C ATOM 3 C ALA A 1 22.849 6.073 0.983 1.00 0.00 C ATOM 4 O ALA A 1 22.186 5.313 1.661 1.00 0.00 O ATOM 5 CB ALA A 1 21.615 7.882 2.198 1.00 0.00 C ATOM 0 H1 ALA A 1 22.592 8.667 -0.740 1.00 0.00 H new ATOM 0 H2 ALA A 1 21.745 7.198 -0.833 1.00 0.00 H new ATOM 0 H3 ALA A 1 21.054 8.527 -0.034 1.00 0.00 H new ATOM 0 HA ALA A 1 23.508 8.121 1.189 1.00 0.00 H new ATOM 0 HB1 ALA A 1 22.069 7.560 3.135 1.00 0.00 H new ATOM 0 HB2 ALA A 1 21.415 8.953 2.240 1.00 0.00 H new ATOM 0 HB3 ALA A 1 20.679 7.344 2.045 1.00 0.00 H new ATOM 13 N PRO A 2 23.816 5.662 0.179 1.00 0.00 N ATOM 14 CA PRO A 2 24.149 4.230 0.060 1.00 0.00 C ATOM 15 C PRO A 2 24.631 3.700 1.421 1.00 0.00 C ATOM 16 O PRO A 2 24.328 4.257 2.457 1.00 0.00 O ATOM 17 CB PRO A 2 25.264 4.163 -1.027 1.00 0.00 C ATOM 18 CG PRO A 2 25.502 5.621 -1.539 1.00 0.00 C ATOM 19 CD PRO A 2 24.640 6.566 -0.660 1.00 0.00 C ATOM 0 HA PRO A 2 23.298 3.612 -0.224 1.00 0.00 H new ATOM 0 HB2 PRO A 2 26.182 3.747 -0.611 1.00 0.00 H new ATOM 0 HB3 PRO A 2 24.962 3.512 -1.847 1.00 0.00 H new ATOM 0 HG2 PRO A 2 26.557 5.886 -1.467 1.00 0.00 H new ATOM 0 HG3 PRO A 2 25.221 5.710 -2.588 1.00 0.00 H new ATOM 0 HD2 PRO A 2 25.265 7.214 -0.046 1.00 0.00 H new ATOM 0 HD3 PRO A 2 24.015 7.215 -1.273 1.00 0.00 H new ATOM 27 N GLY A 3 25.379 2.630 1.422 1.00 0.00 N ATOM 28 CA GLY A 3 25.880 2.064 2.709 1.00 0.00 C ATOM 29 C GLY A 3 24.727 1.396 3.460 1.00 0.00 C ATOM 30 O GLY A 3 24.879 0.335 4.031 1.00 0.00 O ATOM 0 H GLY A 3 25.666 2.122 0.585 1.00 0.00 H new ATOM 0 HA2 GLY A 3 26.670 1.338 2.516 1.00 0.00 H new ATOM 0 HA3 GLY A 3 26.316 2.854 3.320 1.00 0.00 H new ATOM 34 N ALA A 4 23.575 2.009 3.466 1.00 0.00 N ATOM 35 CA ALA A 4 22.415 1.406 4.182 1.00 0.00 C ATOM 36 C ALA A 4 22.019 0.096 3.499 1.00 0.00 C ATOM 37 O ALA A 4 22.629 -0.318 2.534 1.00 0.00 O ATOM 38 CB ALA A 4 21.234 2.377 4.146 1.00 0.00 C ATOM 0 H ALA A 4 23.387 2.900 3.007 1.00 0.00 H new ATOM 0 HA ALA A 4 22.691 1.207 5.218 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.385 1.937 4.669 1.00 0.00 H new ATOM 0 HB2 ALA A 4 21.516 3.311 4.632 1.00 0.00 H new ATOM 0 HB3 ALA A 4 20.958 2.576 3.110 1.00 0.00 H new ATOM 44 N LEU A 5 20.992 -0.558 3.998 1.00 0.00 N ATOM 45 CA LEU A 5 20.520 -1.856 3.399 1.00 0.00 C ATOM 46 C LEU A 5 18.981 -1.834 3.290 1.00 0.00 C ATOM 47 O LEU A 5 18.315 -2.525 4.037 1.00 0.00 O ATOM 48 CB LEU A 5 20.927 -3.024 4.317 1.00 0.00 C ATOM 49 CG LEU A 5 22.450 -3.031 4.570 1.00 0.00 C ATOM 50 CD1 LEU A 5 22.771 -4.021 5.701 1.00 0.00 C ATOM 51 CD2 LEU A 5 23.212 -3.456 3.296 1.00 0.00 C ATOM 0 H LEU A 5 20.453 -0.244 4.805 1.00 0.00 H new ATOM 0 HA LEU A 5 20.968 -1.982 2.413 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.398 -2.945 5.267 1.00 0.00 H new ATOM 0 HB3 LEU A 5 20.627 -3.968 3.863 1.00 0.00 H new ATOM 0 HG LEU A 5 22.763 -2.025 4.848 1.00 0.00 H new ATOM 0 HD11 LEU A 5 23.846 -4.029 5.883 1.00 0.00 H new ATOM 0 HD12 LEU A 5 22.251 -3.717 6.609 1.00 0.00 H new ATOM 0 HD13 LEU A 5 22.444 -5.020 5.414 1.00 0.00 H new ATOM 0 HD21 LEU A 5 24.284 -3.454 3.495 1.00 0.00 H new ATOM 0 HD22 LEU A 5 22.899 -4.458 3.002 1.00 0.00 H new ATOM 0 HD23 LEU A 5 22.992 -2.756 2.490 1.00 0.00 H new ATOM 63 N PRO A 6 18.440 -1.049 2.372 1.00 0.00 N ATOM 64 CA PRO A 6 16.975 -0.974 2.210 1.00 0.00 C ATOM 65 C PRO A 6 16.431 -2.355 1.804 1.00 0.00 C ATOM 66 O PRO A 6 16.990 -3.030 0.963 1.00 0.00 O ATOM 67 CB PRO A 6 16.743 0.095 1.101 1.00 0.00 C ATOM 68 CG PRO A 6 18.150 0.622 0.663 1.00 0.00 C ATOM 69 CD PRO A 6 19.216 -0.190 1.446 1.00 0.00 C ATOM 0 HA PRO A 6 16.456 -0.696 3.127 1.00 0.00 H new ATOM 0 HB2 PRO A 6 16.214 -0.339 0.253 1.00 0.00 H new ATOM 0 HB3 PRO A 6 16.126 0.912 1.477 1.00 0.00 H new ATOM 0 HG2 PRO A 6 18.288 0.500 -0.411 1.00 0.00 H new ATOM 0 HG3 PRO A 6 18.245 1.686 0.878 1.00 0.00 H new ATOM 0 HD2 PRO A 6 19.829 -0.789 0.773 1.00 0.00 H new ATOM 0 HD3 PRO A 6 19.892 0.469 1.991 1.00 0.00 H new ATOM 77 N THR A 7 15.345 -2.774 2.399 1.00 0.00 N ATOM 78 CA THR A 7 14.763 -4.106 2.053 1.00 0.00 C ATOM 79 C THR A 7 13.324 -4.176 2.585 1.00 0.00 C ATOM 80 O THR A 7 12.853 -5.214 3.005 1.00 0.00 O ATOM 81 CB THR A 7 15.629 -5.217 2.687 1.00 0.00 C ATOM 82 OG1 THR A 7 17.000 -4.874 2.544 1.00 0.00 O ATOM 83 CG2 THR A 7 15.375 -6.564 1.996 1.00 0.00 C ATOM 0 H THR A 7 14.835 -2.251 3.111 1.00 0.00 H new ATOM 0 HA THR A 7 14.749 -4.245 0.972 1.00 0.00 H new ATOM 0 HB THR A 7 15.367 -5.308 3.741 1.00 0.00 H new ATOM 0 HG1 THR A 7 17.162 -4.548 1.634 1.00 0.00 H new ATOM 0 HG21 THR A 7 15.995 -7.332 2.458 1.00 0.00 H new ATOM 0 HG22 THR A 7 14.324 -6.834 2.101 1.00 0.00 H new ATOM 0 HG23 THR A 7 15.625 -6.483 0.938 1.00 0.00 H new ATOM 91 N TYR A 8 12.625 -3.067 2.578 1.00 0.00 N ATOM 92 CA TYR A 8 11.214 -3.044 3.087 1.00 0.00 C ATOM 93 C TYR A 8 10.400 -2.016 2.291 1.00 0.00 C ATOM 94 O TYR A 8 9.352 -1.572 2.711 1.00 0.00 O ATOM 95 CB TYR A 8 11.236 -2.642 4.560 1.00 0.00 C ATOM 96 CG TYR A 8 12.091 -1.401 4.711 1.00 0.00 C ATOM 97 CD1 TYR A 8 11.536 -0.139 4.468 1.00 0.00 C ATOM 98 CD2 TYR A 8 13.437 -1.511 5.089 1.00 0.00 C ATOM 99 CE1 TYR A 8 12.323 1.011 4.603 1.00 0.00 C ATOM 100 CE2 TYR A 8 14.223 -0.361 5.224 1.00 0.00 C ATOM 101 CZ TYR A 8 13.666 0.900 4.982 1.00 0.00 C ATOM 102 OH TYR A 8 14.441 2.034 5.115 1.00 0.00 O ATOM 0 H TYR A 8 12.972 -2.170 2.240 1.00 0.00 H new ATOM 0 HA TYR A 8 10.759 -4.028 2.973 1.00 0.00 H new ATOM 0 HB2 TYR A 8 10.223 -2.449 4.914 1.00 0.00 H new ATOM 0 HB3 TYR A 8 11.637 -3.453 5.167 1.00 0.00 H new ATOM 0 HD1 TYR A 8 10.500 -0.052 4.176 1.00 0.00 H new ATOM 0 HD2 TYR A 8 13.867 -2.484 5.276 1.00 0.00 H new ATOM 0 HE1 TYR A 8 11.894 1.984 4.415 1.00 0.00 H new ATOM 0 HE2 TYR A 8 15.260 -0.447 5.515 1.00 0.00 H new ATOM 0 HH TYR A 8 15.348 1.780 5.385 1.00 0.00 H new ATOM 112 N TRP A 9 10.879 -1.639 1.142 1.00 0.00 N ATOM 113 CA TRP A 9 10.157 -0.642 0.296 1.00 0.00 C ATOM 114 C TRP A 9 8.921 -1.284 -0.397 1.00 0.00 C ATOM 115 O TRP A 9 7.883 -0.655 -0.455 1.00 0.00 O ATOM 116 CB TRP A 9 11.159 -0.077 -0.760 1.00 0.00 C ATOM 117 CG TRP A 9 11.401 1.387 -0.536 1.00 0.00 C ATOM 118 CD1 TRP A 9 12.105 1.916 0.489 1.00 0.00 C ATOM 119 CD2 TRP A 9 10.940 2.503 -1.335 1.00 0.00 C ATOM 120 NE1 TRP A 9 12.109 3.295 0.356 1.00 0.00 N ATOM 121 CE2 TRP A 9 11.405 3.701 -0.751 1.00 0.00 C ATOM 122 CE3 TRP A 9 10.173 2.586 -2.501 1.00 0.00 C ATOM 123 CZ2 TRP A 9 11.119 4.943 -1.305 1.00 0.00 C ATOM 124 CZ3 TRP A 9 9.879 3.838 -3.067 1.00 0.00 C ATOM 125 CH2 TRP A 9 10.355 5.014 -2.466 1.00 0.00 C ATOM 0 H TRP A 9 11.753 -1.982 0.744 1.00 0.00 H new ATOM 0 HA TRP A 9 9.784 0.168 0.922 1.00 0.00 H new ATOM 0 HB2 TRP A 9 12.102 -0.619 -0.699 1.00 0.00 H new ATOM 0 HB3 TRP A 9 10.764 -0.235 -1.764 1.00 0.00 H new ATOM 0 HD1 TRP A 9 12.584 1.357 1.279 1.00 0.00 H new ATOM 0 HE1 TRP A 9 12.578 3.931 1.001 1.00 0.00 H new ATOM 0 HE3 TRP A 9 9.805 1.685 -2.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 11.486 5.845 -0.839 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 9.285 3.896 -3.967 1.00 0.00 H new ATOM 0 HH2 TRP A 9 10.128 5.974 -2.905 1.00 0.00 H new ATOM 136 N PRO A 10 9.052 -2.486 -0.936 1.00 0.00 N ATOM 137 CA PRO A 10 7.925 -3.133 -1.647 1.00 0.00 C ATOM 138 C PRO A 10 6.656 -3.197 -0.776 1.00 0.00 C ATOM 139 O PRO A 10 5.572 -2.921 -1.254 1.00 0.00 O ATOM 140 CB PRO A 10 8.458 -4.543 -2.028 1.00 0.00 C ATOM 141 CG PRO A 10 10.004 -4.492 -1.841 1.00 0.00 C ATOM 142 CD PRO A 10 10.294 -3.297 -0.899 1.00 0.00 C ATOM 0 HA PRO A 10 7.617 -2.570 -2.528 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.015 -5.311 -1.394 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.199 -4.791 -3.057 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.374 -5.423 -1.412 1.00 0.00 H new ATOM 0 HG3 PRO A 10 10.507 -4.361 -2.799 1.00 0.00 H new ATOM 0 HD2 PRO A 10 10.518 -3.634 0.113 1.00 0.00 H new ATOM 0 HD3 PRO A 10 11.154 -2.722 -1.241 1.00 0.00 H new ATOM 150 N TRP A 11 6.757 -3.552 0.485 1.00 0.00 N ATOM 151 CA TRP A 11 5.519 -3.610 1.321 1.00 0.00 C ATOM 152 C TRP A 11 5.026 -2.173 1.562 1.00 0.00 C ATOM 153 O TRP A 11 3.848 -1.923 1.692 1.00 0.00 O ATOM 154 CB TRP A 11 5.816 -4.332 2.664 1.00 0.00 C ATOM 155 CG TRP A 11 6.344 -3.361 3.665 1.00 0.00 C ATOM 156 CD1 TRP A 11 7.640 -3.175 3.973 1.00 0.00 C ATOM 157 CD2 TRP A 11 5.588 -2.421 4.465 1.00 0.00 C ATOM 158 NE1 TRP A 11 7.730 -2.163 4.910 1.00 0.00 N ATOM 159 CE2 TRP A 11 6.484 -1.670 5.249 1.00 0.00 C ATOM 160 CE3 TRP A 11 4.217 -2.153 4.581 1.00 0.00 C ATOM 161 CZ2 TRP A 11 6.031 -0.680 6.120 1.00 0.00 C ATOM 162 CZ3 TRP A 11 3.763 -1.161 5.456 1.00 0.00 C ATOM 163 CH2 TRP A 11 4.667 -0.425 6.223 1.00 0.00 C ATOM 0 H TRP A 11 7.625 -3.799 0.961 1.00 0.00 H new ATOM 0 HA TRP A 11 4.742 -4.175 0.807 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.907 -4.798 3.043 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.541 -5.130 2.504 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.472 -3.725 3.557 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.607 -1.822 5.303 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.508 -2.715 3.992 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.735 -0.114 6.712 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.705 -0.963 5.539 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.309 0.341 6.895 1.00 0.00 H new ATOM 174 N LEU A 12 5.939 -1.237 1.637 1.00 0.00 N ATOM 175 CA LEU A 12 5.551 0.186 1.882 1.00 0.00 C ATOM 176 C LEU A 12 4.863 0.740 0.635 1.00 0.00 C ATOM 177 O LEU A 12 3.783 1.292 0.710 1.00 0.00 O ATOM 178 CB LEU A 12 6.818 1.003 2.199 1.00 0.00 C ATOM 179 CG LEU A 12 6.483 2.490 2.497 1.00 0.00 C ATOM 180 CD1 LEU A 12 5.843 2.643 3.890 1.00 0.00 C ATOM 181 CD2 LEU A 12 7.777 3.316 2.442 1.00 0.00 C ATOM 0 H LEU A 12 6.941 -1.398 1.539 1.00 0.00 H new ATOM 0 HA LEU A 12 4.863 0.250 2.725 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.328 0.566 3.058 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.507 0.947 1.357 1.00 0.00 H new ATOM 0 HG LEU A 12 5.773 2.844 1.750 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.618 3.694 4.074 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.922 2.062 3.933 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.536 2.282 4.650 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.550 4.362 2.650 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.479 2.942 3.187 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.221 3.232 1.450 1.00 0.00 H new ATOM 193 N CYS A 13 5.467 0.593 -0.517 1.00 0.00 N ATOM 194 CA CYS A 13 4.823 1.111 -1.760 1.00 0.00 C ATOM 195 C CYS A 13 3.435 0.480 -1.875 1.00 0.00 C ATOM 196 O CYS A 13 2.466 1.132 -2.212 1.00 0.00 O ATOM 197 CB CYS A 13 5.680 0.741 -2.978 1.00 0.00 C ATOM 198 SG CYS A 13 7.070 1.892 -3.104 1.00 0.00 S ATOM 0 H CYS A 13 6.371 0.140 -0.650 1.00 0.00 H new ATOM 0 HA CYS A 13 4.734 2.197 -1.721 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.047 -0.281 -2.882 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.078 0.779 -3.886 1.00 0.00 H new ATOM 0 HG CYS A 13 8.073 1.439 -2.412 1.00 0.00 H new ATOM 204 N ALA A 14 3.333 -0.782 -1.565 1.00 0.00 N ATOM 205 CA ALA A 14 2.011 -1.452 -1.622 1.00 0.00 C ATOM 206 C ALA A 14 1.132 -0.872 -0.515 1.00 0.00 C ATOM 207 O ALA A 14 -0.038 -0.654 -0.695 1.00 0.00 O ATOM 208 CB ALA A 14 2.184 -2.957 -1.400 1.00 0.00 C ATOM 0 H ALA A 14 4.110 -1.376 -1.275 1.00 0.00 H new ATOM 0 HA ALA A 14 1.551 -1.289 -2.596 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.210 -3.445 -1.443 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.830 -3.367 -2.176 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.635 -3.131 -0.423 1.00 0.00 H new ATOM 214 N ALA A 15 1.698 -0.620 0.631 1.00 0.00 N ATOM 215 CA ALA A 15 0.899 -0.056 1.755 1.00 0.00 C ATOM 216 C ALA A 15 0.308 1.296 1.345 1.00 0.00 C ATOM 217 O ALA A 15 -0.746 1.689 1.804 1.00 0.00 O ATOM 218 CB ALA A 15 1.808 0.129 2.974 1.00 0.00 C ATOM 0 H ALA A 15 2.684 -0.781 0.839 1.00 0.00 H new ATOM 0 HA ALA A 15 0.086 -0.739 2.002 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.229 0.542 3.800 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.223 -0.835 3.268 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.619 0.812 2.723 1.00 0.00 H new ATOM 224 N ALA A 16 0.983 2.012 0.488 1.00 0.00 N ATOM 225 CA ALA A 16 0.471 3.345 0.048 1.00 0.00 C ATOM 226 C ALA A 16 -0.717 3.160 -0.899 1.00 0.00 C ATOM 227 O ALA A 16 -1.784 3.700 -0.686 1.00 0.00 O ATOM 228 CB ALA A 16 1.585 4.100 -0.680 1.00 0.00 C ATOM 0 H ALA A 16 1.871 1.732 0.071 1.00 0.00 H new ATOM 0 HA ALA A 16 0.149 3.912 0.921 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.215 5.073 -1.002 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.431 4.239 -0.007 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.904 3.527 -1.550 1.00 0.00 H new ATOM 234 N GLN A 17 -0.538 2.406 -1.947 1.00 0.00 N ATOM 235 CA GLN A 17 -1.650 2.189 -2.914 1.00 0.00 C ATOM 236 C GLN A 17 -2.776 1.415 -2.227 1.00 0.00 C ATOM 237 O GLN A 17 -3.933 1.765 -2.326 1.00 0.00 O ATOM 238 CB GLN A 17 -1.117 1.391 -4.107 1.00 0.00 C ATOM 239 CG GLN A 17 -2.177 1.326 -5.207 1.00 0.00 C ATOM 240 CD GLN A 17 -1.602 0.611 -6.435 1.00 0.00 C ATOM 241 OE1 GLN A 17 -2.327 0.287 -7.355 1.00 0.00 O ATOM 242 NE2 GLN A 17 -0.322 0.349 -6.492 1.00 0.00 N ATOM 0 H GLN A 17 0.334 1.929 -2.176 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.039 3.146 -3.261 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.210 1.858 -4.491 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -0.847 0.384 -3.790 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -3.059 0.797 -4.845 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -2.498 2.332 -5.477 1.00 0.00 H new ATOM 0 HE21 GLN A 17 0.289 0.620 -5.721 1.00 0.00 H new ATOM 0 HE22 GLN A 17 0.066 -0.126 -7.307 1.00 0.00 H new ATOM 251 N VAL A 18 -2.441 0.374 -1.518 1.00 0.00 N ATOM 252 CA VAL A 18 -3.480 -0.423 -0.805 1.00 0.00 C ATOM 253 C VAL A 18 -4.297 0.521 0.089 1.00 0.00 C ATOM 254 O VAL A 18 -5.470 0.310 0.323 1.00 0.00 O ATOM 255 CB VAL A 18 -2.781 -1.516 0.039 1.00 0.00 C ATOM 256 CG1 VAL A 18 -3.781 -2.179 1.005 1.00 0.00 C ATOM 257 CG2 VAL A 18 -2.192 -2.586 -0.901 1.00 0.00 C ATOM 0 H VAL A 18 -1.485 0.038 -1.400 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.153 -0.907 -1.513 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.986 -1.053 0.623 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.270 -2.944 1.589 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.193 -1.425 1.676 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.589 -2.637 0.434 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.699 -3.358 -0.310 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.993 -3.035 -1.488 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.467 -2.123 -1.570 1.00 0.00 H new ATOM 267 N ALA A 19 -3.685 1.570 0.575 1.00 0.00 N ATOM 268 CA ALA A 19 -4.425 2.535 1.436 1.00 0.00 C ATOM 269 C ALA A 19 -5.389 3.346 0.567 1.00 0.00 C ATOM 270 O ALA A 19 -6.486 3.670 0.977 1.00 0.00 O ATOM 271 CB ALA A 19 -3.432 3.479 2.120 1.00 0.00 C ATOM 0 H ALA A 19 -2.704 1.798 0.412 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.986 1.992 2.197 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.975 4.184 2.749 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.743 2.899 2.735 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.870 4.026 1.363 1.00 0.00 H new ATOM 277 N ALA A 20 -4.988 3.681 -0.635 1.00 0.00 N ATOM 278 CA ALA A 20 -5.883 4.473 -1.529 1.00 0.00 C ATOM 279 C ALA A 20 -7.005 3.576 -2.057 1.00 0.00 C ATOM 280 O ALA A 20 -8.170 3.910 -1.977 1.00 0.00 O ATOM 281 CB ALA A 20 -5.071 5.014 -2.708 1.00 0.00 C ATOM 0 H ALA A 20 -4.081 3.440 -1.033 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.314 5.302 -0.968 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.722 5.593 -3.363 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.270 5.653 -2.336 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.642 4.182 -3.266 1.00 0.00 H new ATOM 287 N LEU A 21 -6.662 2.440 -2.599 1.00 0.00 N ATOM 288 CA LEU A 21 -7.704 1.520 -3.135 1.00 0.00 C ATOM 289 C LEU A 21 -8.625 1.084 -1.985 1.00 0.00 C ATOM 290 O LEU A 21 -9.827 1.191 -2.067 1.00 0.00 O ATOM 291 CB LEU A 21 -7.000 0.297 -3.774 1.00 0.00 C ATOM 292 CG LEU A 21 -7.845 -0.301 -4.914 1.00 0.00 C ATOM 293 CD1 LEU A 21 -7.146 -1.554 -5.453 1.00 0.00 C ATOM 294 CD2 LEU A 21 -9.245 -0.672 -4.399 1.00 0.00 C ATOM 0 H LEU A 21 -5.702 2.109 -2.694 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.309 2.017 -3.894 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.025 0.596 -4.159 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.823 -0.462 -3.013 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.948 0.436 -5.710 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.739 -1.983 -6.261 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.159 -1.286 -5.830 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.042 -2.286 -4.652 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.833 -1.094 -5.214 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -9.155 -1.406 -3.599 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.741 0.221 -4.018 1.00 0.00 H new ATOM 306 N ALA A 22 -8.067 0.602 -0.908 1.00 0.00 N ATOM 307 CA ALA A 22 -8.912 0.167 0.243 1.00 0.00 C ATOM 308 C ALA A 22 -9.838 1.310 0.675 1.00 0.00 C ATOM 309 O ALA A 22 -10.947 1.086 1.113 1.00 0.00 O ATOM 310 CB ALA A 22 -8.009 -0.225 1.414 1.00 0.00 C ATOM 0 H ALA A 22 -7.062 0.490 -0.774 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.517 -0.688 -0.059 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.623 -0.543 2.256 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.356 -1.043 1.112 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.404 0.632 1.710 1.00 0.00 H new ATOM 316 N ALA A 23 -9.393 2.532 0.559 1.00 0.00 N ATOM 317 CA ALA A 23 -10.250 3.683 0.970 1.00 0.00 C ATOM 318 C ALA A 23 -11.459 3.789 0.036 1.00 0.00 C ATOM 319 O ALA A 23 -12.587 3.901 0.472 1.00 0.00 O ATOM 320 CB ALA A 23 -9.436 4.976 0.896 1.00 0.00 C ATOM 0 H ALA A 23 -8.473 2.784 0.197 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.597 3.526 1.991 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.061 5.817 1.196 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.578 4.905 1.565 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.088 5.129 -0.126 1.00 0.00 H new ATOM 326 N TRP A 24 -11.231 3.756 -1.246 1.00 0.00 N ATOM 327 CA TRP A 24 -12.354 3.851 -2.213 1.00 0.00 C ATOM 328 C TRP A 24 -13.203 2.583 -2.123 1.00 0.00 C ATOM 329 O TRP A 24 -14.403 2.625 -1.936 1.00 0.00 O ATOM 330 CB TRP A 24 -11.765 3.975 -3.616 1.00 0.00 C ATOM 331 CG TRP A 24 -12.866 4.125 -4.603 1.00 0.00 C ATOM 332 CD1 TRP A 24 -13.396 5.295 -4.966 1.00 0.00 C ATOM 333 CD2 TRP A 24 -13.573 3.102 -5.345 1.00 0.00 C ATOM 334 NE1 TRP A 24 -14.388 5.072 -5.906 1.00 0.00 N ATOM 335 CE2 TRP A 24 -14.534 3.725 -6.172 1.00 0.00 C ATOM 336 CE3 TRP A 24 -13.466 1.711 -5.379 1.00 0.00 C ATOM 337 CZ2 TRP A 24 -15.365 2.984 -7.011 1.00 0.00 C ATOM 338 CZ3 TRP A 24 -14.300 0.954 -6.220 1.00 0.00 C ATOM 339 CH2 TRP A 24 -15.248 1.591 -7.036 1.00 0.00 C ATOM 0 H TRP A 24 -10.306 3.666 -1.667 1.00 0.00 H new ATOM 0 HA TRP A 24 -12.979 4.716 -1.990 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -11.097 4.835 -3.667 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -11.169 3.093 -3.851 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -13.099 6.262 -4.587 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -14.940 5.808 -6.346 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -12.738 1.213 -4.755 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -16.092 3.481 -7.636 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -14.211 -0.122 -6.238 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -15.886 1.006 -7.682 1.00 0.00 H new ATOM 350 N LEU A 25 -12.567 1.461 -2.256 1.00 0.00 N ATOM 351 CA LEU A 25 -13.275 0.153 -2.188 1.00 0.00 C ATOM 352 C LEU A 25 -14.092 0.068 -0.896 1.00 0.00 C ATOM 353 O LEU A 25 -15.147 -0.533 -0.861 1.00 0.00 O ATOM 354 CB LEU A 25 -12.218 -0.963 -2.225 1.00 0.00 C ATOM 355 CG LEU A 25 -12.869 -2.373 -2.006 1.00 0.00 C ATOM 356 CD1 LEU A 25 -12.233 -3.405 -2.950 1.00 0.00 C ATOM 357 CD2 LEU A 25 -12.655 -2.855 -0.557 1.00 0.00 C ATOM 0 H LEU A 25 -11.562 1.390 -2.413 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.959 0.047 -3.030 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.700 -0.944 -3.184 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.469 -0.783 -1.454 1.00 0.00 H new ATOM 0 HG LEU A 25 -13.935 -2.279 -2.211 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.694 -4.379 -2.788 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -12.389 -3.097 -3.984 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.164 -3.472 -2.749 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.115 -3.835 -0.428 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.587 -2.925 -0.351 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.112 -2.146 0.133 1.00 0.00 H new ATOM 369 N LEU A 26 -13.622 0.671 0.163 1.00 0.00 N ATOM 370 CA LEU A 26 -14.388 0.626 1.441 1.00 0.00 C ATOM 371 C LEU A 26 -15.757 1.272 1.210 1.00 0.00 C ATOM 372 O LEU A 26 -16.713 0.995 1.905 1.00 0.00 O ATOM 373 CB LEU A 26 -13.610 1.391 2.526 1.00 0.00 C ATOM 374 CG LEU A 26 -14.430 1.520 3.827 1.00 0.00 C ATOM 375 CD1 LEU A 26 -14.885 0.133 4.328 1.00 0.00 C ATOM 376 CD2 LEU A 26 -13.553 2.191 4.894 1.00 0.00 C ATOM 0 H LEU A 26 -12.745 1.190 0.198 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.524 -0.404 1.770 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -12.673 0.875 2.735 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -13.352 2.384 2.158 1.00 0.00 H new ATOM 0 HG LEU A 26 -15.319 2.120 3.633 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -15.461 0.249 5.246 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -15.505 -0.343 3.568 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -14.011 -0.488 4.524 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -14.119 2.290 5.821 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.667 1.582 5.073 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -13.250 3.179 4.547 1.00 0.00 H new ATOM 388 N GLY A 27 -15.856 2.129 0.230 1.00 0.00 N ATOM 389 CA GLY A 27 -17.162 2.789 -0.052 1.00 0.00 C ATOM 390 C GLY A 27 -18.168 1.737 -0.520 1.00 0.00 C ATOM 391 O GLY A 27 -19.327 1.765 -0.156 1.00 0.00 O ATOM 0 H GLY A 27 -15.090 2.400 -0.386 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.531 3.289 0.844 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -17.038 3.556 -0.817 1.00 0.00 H new ATOM 395 N ARG A 28 -17.730 0.805 -1.322 1.00 0.00 N ATOM 396 CA ARG A 28 -18.655 -0.254 -1.813 1.00 0.00 C ATOM 397 C ARG A 28 -19.056 -1.164 -0.651 1.00 0.00 C ATOM 398 O ARG A 28 -19.752 -0.761 0.259 1.00 0.00 O ATOM 399 CB ARG A 28 -17.951 -1.087 -2.890 1.00 0.00 C ATOM 400 CG ARG A 28 -17.585 -0.207 -4.092 1.00 0.00 C ATOM 401 CD ARG A 28 -17.153 -1.096 -5.273 1.00 0.00 C ATOM 402 NE ARG A 28 -16.331 -2.237 -4.764 1.00 0.00 N ATOM 403 CZ ARG A 28 -15.754 -3.077 -5.596 1.00 0.00 C ATOM 404 NH1 ARG A 28 -15.903 -2.948 -6.891 1.00 0.00 N ATOM 405 NH2 ARG A 28 -15.028 -4.060 -5.131 1.00 0.00 N ATOM 0 H ARG A 28 -16.770 0.732 -1.658 1.00 0.00 H new ATOM 0 HA ARG A 28 -19.546 0.211 -2.234 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -17.051 -1.542 -2.477 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -18.601 -1.901 -3.212 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -18.439 0.407 -4.379 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -16.778 0.475 -3.824 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -18.031 -1.472 -5.799 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -16.578 -0.511 -5.991 1.00 0.00 H new ATOM 0 HE ARG A 28 -16.216 -2.366 -3.759 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -16.472 -2.189 -7.266 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -15.450 -3.606 -7.525 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -14.910 -4.175 -4.124 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -14.580 -4.712 -5.775 1.00 0.00 H new ATOM 419 N ARG A 29 -18.622 -2.391 -0.691 1.00 0.00 N ATOM 420 CA ARG A 29 -18.960 -3.358 0.387 1.00 0.00 C ATOM 421 C ARG A 29 -20.480 -3.477 0.492 1.00 0.00 C ATOM 422 O ARG A 29 -21.037 -3.561 1.568 1.00 0.00 O ATOM 423 CB ARG A 29 -18.366 -2.884 1.721 1.00 0.00 C ATOM 424 CG ARG A 29 -16.907 -2.448 1.515 1.00 0.00 C ATOM 425 CD ARG A 29 -16.072 -3.598 0.909 1.00 0.00 C ATOM 426 NE ARG A 29 -16.289 -3.659 -0.570 1.00 0.00 N ATOM 427 CZ ARG A 29 -15.727 -4.597 -1.294 1.00 0.00 C ATOM 428 NH1 ARG A 29 -14.950 -5.498 -0.748 1.00 0.00 N ATOM 429 NH2 ARG A 29 -15.940 -4.629 -2.582 1.00 0.00 N ATOM 0 H ARG A 29 -18.038 -2.770 -1.437 1.00 0.00 H new ATOM 0 HA ARG A 29 -18.538 -4.335 0.151 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -18.951 -2.053 2.116 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -18.415 -3.686 2.457 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -16.871 -1.580 0.856 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -16.476 -2.142 2.468 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -15.015 -3.444 1.124 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -16.356 -4.546 1.367 1.00 0.00 H new ATOM 0 HE ARG A 29 -16.882 -2.962 -1.021 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -14.773 -5.478 0.256 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -14.521 -6.220 -1.327 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.539 -3.928 -3.017 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -15.507 -5.355 -3.153 1.00 0.00 H new ATOM 443 N ASN A 30 -21.154 -3.486 -0.633 1.00 0.00 N ATOM 444 CA ASN A 30 -22.648 -3.601 -0.639 1.00 0.00 C ATOM 445 C ASN A 30 -23.079 -4.439 -1.845 1.00 0.00 C ATOM 446 O ASN A 30 -24.229 -4.437 -2.240 1.00 0.00 O ATOM 447 CB ASN A 30 -23.270 -2.201 -0.730 1.00 0.00 C ATOM 448 CG ASN A 30 -22.876 -1.533 -2.053 1.00 0.00 C ATOM 449 OD1 ASN A 30 -23.699 -0.921 -2.704 1.00 0.00 O ATOM 450 ND2 ASN A 30 -21.646 -1.626 -2.479 1.00 0.00 N ATOM 0 H ASN A 30 -20.728 -3.418 -1.557 1.00 0.00 H new ATOM 0 HA ASN A 30 -22.986 -4.082 0.279 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -24.355 -2.272 -0.659 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -22.935 -1.591 0.108 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -21.376 -1.185 -3.358 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -20.955 -2.140 -1.933 1.00 0.00 H new ATOM 457 N LEU A 31 -22.162 -5.161 -2.430 1.00 0.00 N ATOM 458 CA LEU A 31 -22.507 -6.006 -3.609 1.00 0.00 C ATOM 459 C LEU A 31 -23.349 -7.200 -3.146 1.00 0.00 C ATOM 460 O LEU A 31 -23.175 -8.306 -3.617 1.00 0.00 O ATOM 461 CB LEU A 31 -21.217 -6.510 -4.273 1.00 0.00 C ATOM 462 CG LEU A 31 -20.237 -5.346 -4.491 1.00 0.00 C ATOM 463 CD1 LEU A 31 -18.984 -5.876 -5.201 1.00 0.00 C ATOM 464 CD2 LEU A 31 -20.892 -4.242 -5.349 1.00 0.00 C ATOM 0 H LEU A 31 -21.185 -5.202 -2.141 1.00 0.00 H new ATOM 0 HA LEU A 31 -23.076 -5.417 -4.329 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -20.753 -7.273 -3.648 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -21.452 -6.980 -5.228 1.00 0.00 H new ATOM 0 HG LEU A 31 -19.967 -4.919 -3.525 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -18.282 -5.057 -5.360 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -18.514 -6.642 -4.585 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -19.265 -6.305 -6.163 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -20.184 -3.426 -5.494 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -21.174 -4.654 -6.318 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -21.781 -3.866 -4.842 1.00 0.00 H new HETATM 476 N NH2 A 32 -24.265 -7.019 -2.234 1.00 0.00 N TER 479 NH2 A 32