USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 231 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0292 USER MOD Single : A 27 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000222) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 17.323 21.196 35.938 1.00 0.00 N ATOM 2 CA ALA A 1 18.631 21.566 35.375 1.00 0.00 C ATOM 3 C ALA A 1 18.483 22.803 34.488 1.00 0.00 C ATOM 4 O ALA A 1 18.063 22.692 33.332 1.00 0.00 O ATOM 5 CB ALA A 1 19.261 20.384 34.623 1.00 0.00 C ATOM 0 H1 ALA A 1 17.430 20.355 36.540 1.00 0.00 H new ATOM 0 H2 ALA A 1 16.954 21.985 36.507 1.00 0.00 H new ATOM 0 H3 ALA A 1 16.659 20.987 35.165 1.00 0.00 H new ATOM 0 HA ALA A 1 19.312 21.817 36.188 1.00 0.00 H new ATOM 0 HB1 ALA A 1 20.227 20.684 34.217 1.00 0.00 H new ATOM 0 HB2 ALA A 1 19.400 19.549 35.309 1.00 0.00 H new ATOM 0 HB3 ALA A 1 18.604 20.079 33.809 1.00 0.00 H new ATOM 13 N PHE A 2 18.823 23.985 35.010 1.00 0.00 N ATOM 14 CA PHE A 2 18.647 25.280 34.332 1.00 0.00 C ATOM 15 C PHE A 2 19.383 25.363 32.983 1.00 0.00 C ATOM 16 O PHE A 2 20.507 24.866 32.873 1.00 0.00 O ATOM 17 CB PHE A 2 19.128 26.417 35.243 1.00 0.00 C ATOM 18 CG PHE A 2 18.596 26.389 36.662 1.00 0.00 C ATOM 19 CD1 PHE A 2 19.482 26.303 37.753 1.00 0.00 C ATOM 20 CD2 PHE A 2 17.208 26.440 36.896 1.00 0.00 C ATOM 21 CE1 PHE A 2 18.984 26.262 39.068 1.00 0.00 C ATOM 22 CE2 PHE A 2 16.714 26.389 38.210 1.00 0.00 C ATOM 23 CZ PHE A 2 17.599 26.307 39.298 1.00 0.00 C ATOM 0 H PHE A 2 19.238 24.074 35.937 1.00 0.00 H new ATOM 0 HA PHE A 2 17.582 25.379 34.124 1.00 0.00 H new ATOM 0 HB2 PHE A 2 20.217 26.391 35.282 1.00 0.00 H new ATOM 0 HB3 PHE A 2 18.848 27.367 34.788 1.00 0.00 H new ATOM 0 HD1 PHE A 2 20.547 26.268 37.580 1.00 0.00 H new ATOM 0 HD2 PHE A 2 16.523 26.518 36.065 1.00 0.00 H new ATOM 0 HE1 PHE A 2 19.667 26.196 39.902 1.00 0.00 H new ATOM 0 HE2 PHE A 2 15.648 26.413 38.385 1.00 0.00 H new ATOM 0 HZ PHE A 2 17.216 26.279 40.307 1.00 0.00 H new ATOM 33 N CYS A 3 18.768 26.012 31.987 1.00 0.00 N ATOM 34 CA CYS A 3 19.328 26.174 30.644 1.00 0.00 C ATOM 35 C CYS A 3 20.582 27.067 30.677 1.00 0.00 C ATOM 36 O CYS A 3 20.473 28.285 30.848 1.00 0.00 O ATOM 37 CB CYS A 3 18.239 26.740 29.713 1.00 0.00 C ATOM 38 SG CYS A 3 18.592 26.537 27.945 1.00 0.00 S ATOM 0 H CYS A 3 17.851 26.446 32.096 1.00 0.00 H new ATOM 0 HA CYS A 3 19.646 25.206 30.257 1.00 0.00 H new ATOM 0 HB2 CYS A 3 17.292 26.251 29.941 1.00 0.00 H new ATOM 0 HB3 CYS A 3 18.110 27.801 29.927 1.00 0.00 H new ATOM 43 N ASN A 4 21.777 26.484 30.523 1.00 0.00 N ATOM 44 CA ASN A 4 23.055 27.199 30.618 1.00 0.00 C ATOM 45 C ASN A 4 23.430 27.864 29.283 1.00 0.00 C ATOM 46 O ASN A 4 24.379 27.464 28.605 1.00 0.00 O ATOM 47 CB ASN A 4 24.159 26.270 31.145 1.00 0.00 C ATOM 48 CG ASN A 4 23.851 25.699 32.526 1.00 0.00 C ATOM 49 OD1 ASN A 4 23.710 24.496 32.727 1.00 0.00 O ATOM 50 ND2 ASN A 4 23.689 26.539 33.519 1.00 0.00 N ATOM 0 H ASN A 4 21.885 25.489 30.326 1.00 0.00 H new ATOM 0 HA ASN A 4 22.943 28.007 31.341 1.00 0.00 H new ATOM 0 HB2 ASN A 4 24.301 25.449 30.442 1.00 0.00 H new ATOM 0 HB3 ASN A 4 25.099 26.820 31.187 1.00 0.00 H new ATOM 0 HD21 ASN A 4 23.448 26.191 34.447 1.00 0.00 H new ATOM 0 HD22 ASN A 4 23.804 27.541 33.364 1.00 0.00 H new ATOM 57 N LEU A 5 22.657 28.879 28.896 1.00 0.00 N ATOM 58 CA LEU A 5 22.733 29.518 27.580 1.00 0.00 C ATOM 59 C LEU A 5 24.121 30.108 27.277 1.00 0.00 C ATOM 60 O LEU A 5 24.614 29.928 26.163 1.00 0.00 O ATOM 61 CB LEU A 5 21.604 30.565 27.481 1.00 0.00 C ATOM 62 CG LEU A 5 21.574 31.365 26.163 1.00 0.00 C ATOM 63 CD1 LEU A 5 21.392 30.476 24.928 1.00 0.00 C ATOM 64 CD2 LEU A 5 20.416 32.361 26.191 1.00 0.00 C ATOM 0 H LEU A 5 21.945 29.289 29.501 1.00 0.00 H new ATOM 0 HA LEU A 5 22.589 28.761 26.809 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.647 30.058 27.603 1.00 0.00 H new ATOM 0 HB3 LEU A 5 21.703 31.264 28.311 1.00 0.00 H new ATOM 0 HG LEU A 5 22.538 31.868 26.087 1.00 0.00 H new ATOM 0 HD11 LEU A 5 21.379 31.096 24.032 1.00 0.00 H new ATOM 0 HD12 LEU A 5 22.217 29.766 24.866 1.00 0.00 H new ATOM 0 HD13 LEU A 5 20.451 29.932 25.007 1.00 0.00 H new ATOM 0 HD21 LEU A 5 20.398 32.924 25.258 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.476 31.822 26.308 1.00 0.00 H new ATOM 0 HD23 LEU A 5 20.547 33.048 27.027 1.00 0.00 H new ATOM 76 N ARG A 6 24.788 30.755 28.245 1.00 0.00 N ATOM 77 CA ARG A 6 26.155 31.261 28.039 1.00 0.00 C ATOM 78 C ARG A 6 27.172 30.129 27.975 1.00 0.00 C ATOM 79 O ARG A 6 27.999 30.146 27.072 1.00 0.00 O ATOM 80 CB ARG A 6 26.580 32.267 29.115 1.00 0.00 C ATOM 81 CG ARG A 6 25.664 33.496 29.188 1.00 0.00 C ATOM 82 CD ARG A 6 26.246 34.595 30.086 1.00 0.00 C ATOM 83 NE ARG A 6 26.737 34.063 31.371 1.00 0.00 N ATOM 84 CZ ARG A 6 26.091 33.967 32.519 1.00 0.00 C ATOM 85 NH1 ARG A 6 24.833 34.259 32.644 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 26.719 33.554 33.576 1.00 0.00 N ATOM 0 H ARG A 6 24.407 30.940 29.173 1.00 0.00 H new ATOM 0 HA ARG A 6 26.135 31.778 27.080 1.00 0.00 H new ATOM 0 HB2 ARG A 6 26.589 31.770 30.085 1.00 0.00 H new ATOM 0 HB3 ARG A 6 27.601 32.594 28.915 1.00 0.00 H new ATOM 0 HG2 ARG A 6 25.509 33.892 28.185 1.00 0.00 H new ATOM 0 HG3 ARG A 6 24.687 33.198 29.568 1.00 0.00 H new ATOM 0 HD2 ARG A 6 27.064 35.093 29.565 1.00 0.00 H new ATOM 0 HD3 ARG A 6 25.482 35.350 30.275 1.00 0.00 H new ATOM 0 HE ARG A 6 27.700 33.726 31.373 1.00 0.00 H new ATOM 0 HH11 ARG A 6 24.301 34.578 31.835 1.00 0.00 H new ATOM 0 HH12 ARG A 6 24.376 34.169 33.552 1.00 0.00 H new ATOM 0 HH21 ARG A 6 27.707 33.305 33.518 1.00 0.00 H new ATOM 0 HH22 ARG A 6 26.225 33.478 34.465 1.00 0.00 H new ATOM 100 N ARG A 7 27.120 29.129 28.868 1.00 0.00 N ATOM 101 CA ARG A 7 28.105 28.027 28.840 1.00 0.00 C ATOM 102 C ARG A 7 28.008 27.229 27.538 1.00 0.00 C ATOM 103 O ARG A 7 29.030 26.886 26.952 1.00 0.00 O ATOM 104 CB ARG A 7 27.951 27.122 30.069 1.00 0.00 C ATOM 105 CG ARG A 7 29.227 26.310 30.362 1.00 0.00 C ATOM 106 CD ARG A 7 30.324 27.124 31.065 1.00 0.00 C ATOM 107 NE ARG A 7 31.260 27.781 30.128 1.00 0.00 N ATOM 108 CZ ARG A 7 31.980 28.861 30.384 1.00 0.00 C ATOM 109 NH1 ARG A 7 31.707 29.687 31.351 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 33.022 29.127 29.662 1.00 0.00 N ATOM 0 H ARG A 7 26.421 29.056 29.608 1.00 0.00 H new ATOM 0 HA ARG A 7 29.102 28.467 28.877 1.00 0.00 H new ATOM 0 HB2 ARG A 7 27.704 27.732 30.938 1.00 0.00 H new ATOM 0 HB3 ARG A 7 27.116 26.439 29.912 1.00 0.00 H new ATOM 0 HG2 ARG A 7 28.968 25.452 30.983 1.00 0.00 H new ATOM 0 HG3 ARG A 7 29.621 25.917 29.425 1.00 0.00 H new ATOM 0 HD2 ARG A 7 29.857 27.883 31.692 1.00 0.00 H new ATOM 0 HD3 ARG A 7 30.887 26.466 31.727 1.00 0.00 H new ATOM 0 HE ARG A 7 31.359 27.365 29.202 1.00 0.00 H new ATOM 0 HH11 ARG A 7 30.904 29.516 31.956 1.00 0.00 H new ATOM 0 HH12 ARG A 7 32.296 30.505 31.504 1.00 0.00 H new ATOM 0 HH21 ARG A 7 33.286 28.504 28.898 1.00 0.00 H new ATOM 0 HH22 ARG A 7 33.579 29.959 29.857 1.00 0.00 H new ATOM 124 N CYS A 8 26.782 27.021 27.061 1.00 0.00 N ATOM 125 CA CYS A 8 26.473 26.486 25.738 1.00 0.00 C ATOM 126 C CYS A 8 27.080 27.344 24.610 1.00 0.00 C ATOM 127 O CYS A 8 27.890 26.843 23.835 1.00 0.00 O ATOM 128 CB CYS A 8 24.950 26.410 25.636 1.00 0.00 C ATOM 129 SG CYS A 8 24.235 25.931 24.043 1.00 0.00 S ATOM 0 H CYS A 8 25.946 27.229 27.607 1.00 0.00 H new ATOM 0 HA CYS A 8 26.916 25.498 25.616 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.599 25.703 26.387 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.547 27.387 25.904 1.00 0.00 H new ATOM 134 N GLU A 9 26.766 28.645 24.545 1.00 0.00 N ATOM 135 CA GLU A 9 27.323 29.555 23.530 1.00 0.00 C ATOM 136 C GLU A 9 28.858 29.561 23.527 1.00 0.00 C ATOM 137 O GLU A 9 29.455 29.484 22.453 1.00 0.00 O ATOM 138 CB GLU A 9 26.812 30.989 23.756 1.00 0.00 C ATOM 139 CG GLU A 9 25.423 31.239 23.153 1.00 0.00 C ATOM 140 CD GLU A 9 25.509 32.189 21.955 1.00 0.00 C ATOM 141 OE1 GLU A 9 25.594 33.423 22.164 1.00 0.00 O ATOM 142 OE2 GLU A 9 25.464 31.734 20.790 1.00 0.00 O1- ATOM 0 H GLU A 9 26.120 29.097 25.192 1.00 0.00 H new ATOM 0 HA GLU A 9 26.986 29.186 22.561 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.778 31.191 24.827 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.522 31.693 23.321 1.00 0.00 H new ATOM 0 HG2 GLU A 9 24.982 30.292 22.840 1.00 0.00 H new ATOM 0 HG3 GLU A 9 24.764 31.662 23.911 1.00 0.00 H new ATOM 149 N LEU A 10 29.492 29.591 24.704 1.00 0.00 N ATOM 150 CA LEU A 10 30.945 29.527 24.884 1.00 0.00 C ATOM 151 C LEU A 10 31.527 28.193 24.395 1.00 0.00 C ATOM 152 O LEU A 10 32.465 28.198 23.594 1.00 0.00 O ATOM 153 CB LEU A 10 31.285 29.763 26.375 1.00 0.00 C ATOM 154 CG LEU A 10 31.607 31.211 26.793 1.00 0.00 C ATOM 155 CD1 LEU A 10 32.933 31.650 26.179 1.00 0.00 C ATOM 156 CD2 LEU A 10 30.538 32.246 26.440 1.00 0.00 C ATOM 0 H LEU A 10 28.989 29.663 25.588 1.00 0.00 H new ATOM 0 HA LEU A 10 31.401 30.309 24.277 1.00 0.00 H new ATOM 0 HB2 LEU A 10 30.444 29.415 26.975 1.00 0.00 H new ATOM 0 HB3 LEU A 10 32.140 29.137 26.632 1.00 0.00 H new ATOM 0 HG LEU A 10 31.654 31.181 27.882 1.00 0.00 H new ATOM 0 HD11 LEU A 10 33.152 32.674 26.480 1.00 0.00 H new ATOM 0 HD12 LEU A 10 33.730 30.992 26.525 1.00 0.00 H new ATOM 0 HD13 LEU A 10 32.866 31.598 25.092 1.00 0.00 H new ATOM 0 HD21 LEU A 10 30.860 33.231 26.776 1.00 0.00 H new ATOM 0 HD22 LEU A 10 30.389 32.262 25.360 1.00 0.00 H new ATOM 0 HD23 LEU A 10 29.601 31.984 26.931 1.00 0.00 H new ATOM 168 N SER A 11 30.961 27.055 24.816 1.00 0.00 N ATOM 169 CA SER A 11 31.396 25.705 24.403 1.00 0.00 C ATOM 170 C SER A 11 31.236 25.456 22.896 1.00 0.00 C ATOM 171 O SER A 11 31.813 24.512 22.346 1.00 0.00 O ATOM 172 CB SER A 11 30.620 24.654 25.211 1.00 0.00 C ATOM 173 OG SER A 11 31.109 23.342 24.980 1.00 0.00 O ATOM 0 H SER A 11 30.174 27.041 25.465 1.00 0.00 H new ATOM 0 HA SER A 11 32.463 25.625 24.610 1.00 0.00 H new ATOM 0 HB2 SER A 11 30.693 24.887 26.273 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.564 24.700 24.946 1.00 0.00 H new ATOM 0 HG SER A 11 30.592 22.702 25.512 1.00 0.00 H new ATOM 179 N CYS A 12 30.458 26.299 22.215 1.00 0.00 N ATOM 180 CA CYS A 12 30.230 26.261 20.776 1.00 0.00 C ATOM 181 C CYS A 12 30.961 27.376 20.006 1.00 0.00 C ATOM 182 O CYS A 12 31.244 27.203 18.821 1.00 0.00 O ATOM 183 CB CYS A 12 28.720 26.283 20.554 1.00 0.00 C ATOM 184 SG CYS A 12 27.845 24.920 21.390 1.00 0.00 S ATOM 0 H CYS A 12 29.951 27.056 22.673 1.00 0.00 H new ATOM 0 HA CYS A 12 30.658 25.346 20.367 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.322 27.233 20.910 1.00 0.00 H new ATOM 0 HB3 CYS A 12 28.517 26.233 19.484 1.00 0.00 H new ATOM 189 N ARG A 13 31.347 28.488 20.650 1.00 0.00 N ATOM 190 CA ARG A 13 32.145 29.575 20.049 1.00 0.00 C ATOM 191 C ARG A 13 33.521 29.072 19.603 1.00 0.00 C ATOM 192 O ARG A 13 33.977 29.435 18.524 1.00 0.00 O ATOM 193 CB ARG A 13 32.243 30.743 21.053 1.00 0.00 C ATOM 194 CG ARG A 13 32.728 32.054 20.412 1.00 0.00 C ATOM 195 CD ARG A 13 32.642 33.243 21.385 1.00 0.00 C ATOM 196 NE ARG A 13 33.649 33.138 22.456 1.00 0.00 N ATOM 197 CZ ARG A 13 33.742 33.856 23.562 1.00 0.00 C ATOM 198 NH1 ARG A 13 32.843 34.710 23.954 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 34.783 33.701 24.321 1.00 0.00 N ATOM 0 H ARG A 13 31.109 28.663 21.626 1.00 0.00 H new ATOM 0 HA ARG A 13 31.650 29.937 19.148 1.00 0.00 H new ATOM 0 HB2 ARG A 13 31.265 30.907 21.506 1.00 0.00 H new ATOM 0 HB3 ARG A 13 32.924 30.466 21.858 1.00 0.00 H new ATOM 0 HG2 ARG A 13 33.759 31.934 20.078 1.00 0.00 H new ATOM 0 HG3 ARG A 13 32.129 32.267 19.527 1.00 0.00 H new ATOM 0 HD2 ARG A 13 32.788 34.174 20.837 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.645 33.284 21.824 1.00 0.00 H new ATOM 0 HE ARG A 13 34.364 32.422 22.328 1.00 0.00 H new ATOM 0 HH11 ARG A 13 32.002 34.858 23.396 1.00 0.00 H new ATOM 0 HH12 ARG A 13 32.978 35.232 24.820 1.00 0.00 H new ATOM 0 HH21 ARG A 13 35.510 33.035 24.060 1.00 0.00 H new ATOM 0 HH22 ARG A 13 34.874 34.245 25.179 1.00 0.00 H new ATOM 213 N SER A 14 34.118 28.162 20.374 1.00 0.00 N ATOM 214 CA SER A 14 35.350 27.428 20.042 1.00 0.00 C ATOM 215 C SER A 14 35.191 26.390 18.917 1.00 0.00 C ATOM 216 O SER A 14 36.187 25.942 18.343 1.00 0.00 O ATOM 217 CB SER A 14 35.874 26.765 21.320 1.00 0.00 C ATOM 218 OG SER A 14 34.841 26.027 21.944 1.00 0.00 O ATOM 0 H SER A 14 33.744 27.902 21.287 1.00 0.00 H new ATOM 0 HA SER A 14 36.063 28.153 19.650 1.00 0.00 H new ATOM 0 HB2 SER A 14 36.709 26.106 21.081 1.00 0.00 H new ATOM 0 HB3 SER A 14 36.253 27.525 22.004 1.00 0.00 H new ATOM 0 HG SER A 14 35.186 25.606 22.759 1.00 0.00 H new ATOM 224 N LEU A 15 33.954 26.030 18.555 1.00 0.00 N ATOM 225 CA LEU A 15 33.612 25.115 17.455 1.00 0.00 C ATOM 226 C LEU A 15 33.066 25.845 16.201 1.00 0.00 C ATOM 227 O LEU A 15 32.906 25.222 15.150 1.00 0.00 O ATOM 228 CB LEU A 15 32.592 24.080 17.971 1.00 0.00 C ATOM 229 CG LEU A 15 33.015 23.276 19.211 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.868 22.358 19.641 1.00 0.00 C ATOM 231 CD2 LEU A 15 34.243 22.408 18.952 1.00 0.00 C ATOM 0 H LEU A 15 33.128 26.382 19.040 1.00 0.00 H new ATOM 0 HA LEU A 15 34.529 24.620 17.134 1.00 0.00 H new ATOM 0 HB2 LEU A 15 31.661 24.599 18.200 1.00 0.00 H new ATOM 0 HB3 LEU A 15 32.376 23.379 17.165 1.00 0.00 H new ATOM 0 HG LEU A 15 33.261 23.998 19.989 1.00 0.00 H new ATOM 0 HD11 LEU A 15 32.168 21.788 20.520 1.00 0.00 H new ATOM 0 HD12 LEU A 15 30.991 22.959 19.880 1.00 0.00 H new ATOM 0 HD13 LEU A 15 31.627 21.672 18.829 1.00 0.00 H new ATOM 0 HD21 LEU A 15 34.500 21.861 19.859 1.00 0.00 H new ATOM 0 HD22 LEU A 15 34.026 21.701 18.151 1.00 0.00 H new ATOM 0 HD23 LEU A 15 35.081 23.041 18.660 1.00 0.00 H new ATOM 243 N GLY A 16 32.783 27.147 16.308 1.00 0.00 N ATOM 244 CA GLY A 16 32.201 27.973 15.242 1.00 0.00 C ATOM 245 C GLY A 16 30.675 27.859 15.114 1.00 0.00 C ATOM 246 O GLY A 16 30.157 27.912 13.996 1.00 0.00 O ATOM 0 H GLY A 16 32.957 27.673 17.165 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.461 29.016 15.424 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.655 27.692 14.292 1.00 0.00 H new ATOM 250 N LEU A 17 29.951 27.641 16.224 1.00 0.00 N ATOM 251 CA LEU A 17 28.496 27.441 16.255 1.00 0.00 C ATOM 252 C LEU A 17 27.816 28.459 17.189 1.00 0.00 C ATOM 253 O LEU A 17 28.298 28.698 18.303 1.00 0.00 O ATOM 254 CB LEU A 17 28.101 25.981 16.642 1.00 0.00 C ATOM 255 CG LEU A 17 29.167 24.885 16.549 1.00 0.00 C ATOM 256 CD1 LEU A 17 28.727 23.590 17.221 1.00 0.00 C ATOM 257 CD2 LEU A 17 29.541 24.524 15.109 1.00 0.00 C ATOM 0 H LEU A 17 30.376 27.598 17.150 1.00 0.00 H new ATOM 0 HA LEU A 17 28.136 27.609 15.240 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.732 25.998 17.668 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.265 25.685 16.008 1.00 0.00 H new ATOM 0 HG LEU A 17 30.028 25.316 17.060 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.517 22.845 17.128 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.528 23.777 18.276 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.821 23.220 16.741 1.00 0.00 H new ATOM 0 HD21 LEU A 17 30.300 23.742 15.115 1.00 0.00 H new ATOM 0 HD22 LEU A 17 28.656 24.166 14.582 1.00 0.00 H new ATOM 0 HD23 LEU A 17 29.933 25.406 14.603 1.00 0.00 H new ATOM 269 N LEU A 18 26.669 29.003 16.776 1.00 0.00 N ATOM 270 CA LEU A 18 25.783 29.818 17.619 1.00 0.00 C ATOM 271 C LEU A 18 24.825 28.937 18.446 1.00 0.00 C ATOM 272 O LEU A 18 24.296 27.952 17.941 1.00 0.00 O ATOM 273 CB LEU A 18 25.048 30.892 16.791 1.00 0.00 C ATOM 274 CG LEU A 18 24.048 30.416 15.715 1.00 0.00 C ATOM 275 CD1 LEU A 18 22.902 31.424 15.584 1.00 0.00 C ATOM 276 CD2 LEU A 18 24.686 30.305 14.328 1.00 0.00 C ATOM 0 H LEU A 18 26.320 28.888 15.825 1.00 0.00 H new ATOM 0 HA LEU A 18 26.402 30.355 18.337 1.00 0.00 H new ATOM 0 HB2 LEU A 18 24.510 31.539 17.484 1.00 0.00 H new ATOM 0 HB3 LEU A 18 25.801 31.508 16.299 1.00 0.00 H new ATOM 0 HG LEU A 18 23.701 29.435 16.039 1.00 0.00 H new ATOM 0 HD11 LEU A 18 22.201 31.081 14.823 1.00 0.00 H new ATOM 0 HD12 LEU A 18 22.385 31.514 16.540 1.00 0.00 H new ATOM 0 HD13 LEU A 18 23.303 32.396 15.296 1.00 0.00 H new ATOM 0 HD21 LEU A 18 23.939 29.967 13.610 1.00 0.00 H new ATOM 0 HD22 LEU A 18 25.067 31.280 14.023 1.00 0.00 H new ATOM 0 HD23 LEU A 18 25.507 29.589 14.362 1.00 0.00 H new ATOM 288 N GLY A 19 24.608 29.282 19.717 1.00 0.00 N ATOM 289 CA GLY A 19 23.688 28.587 20.628 1.00 0.00 C ATOM 290 C GLY A 19 22.325 29.266 20.827 1.00 0.00 C ATOM 291 O GLY A 19 22.193 30.493 20.738 1.00 0.00 O ATOM 0 H GLY A 19 25.079 30.074 20.155 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.521 27.578 20.250 1.00 0.00 H new ATOM 0 HA3 GLY A 19 24.171 28.487 21.600 1.00 0.00 H new ATOM 295 N ALA A 20 21.308 28.461 21.140 1.00 0.00 N ATOM 296 CA ALA A 20 19.946 28.865 21.468 1.00 0.00 C ATOM 297 C ALA A 20 19.329 27.864 22.462 1.00 0.00 C ATOM 298 O ALA A 20 19.557 26.655 22.366 1.00 0.00 O ATOM 299 CB ALA A 20 19.121 28.950 20.178 1.00 0.00 C ATOM 0 H ALA A 20 21.424 27.448 21.172 1.00 0.00 H new ATOM 0 HA ALA A 20 19.951 29.847 21.942 1.00 0.00 H new ATOM 0 HB1 ALA A 20 18.101 29.252 20.417 1.00 0.00 H new ATOM 0 HB2 ALA A 20 19.569 29.684 19.508 1.00 0.00 H new ATOM 0 HB3 ALA A 20 19.106 27.975 19.691 1.00 0.00 H new ATOM 305 N CYS A 21 18.559 28.360 23.428 1.00 0.00 N ATOM 306 CA CYS A 21 17.849 27.514 24.392 1.00 0.00 C ATOM 307 C CYS A 21 16.593 26.886 23.766 1.00 0.00 C ATOM 308 O CYS A 21 15.723 27.613 23.272 1.00 0.00 O ATOM 309 CB CYS A 21 17.552 28.288 25.677 1.00 0.00 C ATOM 310 SG CYS A 21 16.918 27.219 26.999 1.00 0.00 S ATOM 0 H CYS A 21 18.408 29.359 23.567 1.00 0.00 H new ATOM 0 HA CYS A 21 18.498 26.683 24.668 1.00 0.00 H new ATOM 0 HB2 CYS A 21 18.461 28.782 26.018 1.00 0.00 H new ATOM 0 HB3 CYS A 21 16.824 29.071 25.466 1.00 0.00 H new ATOM 315 N ILE A 22 16.497 25.552 23.794 1.00 0.00 N ATOM 316 CA ILE A 22 15.395 24.768 23.215 1.00 0.00 C ATOM 317 C ILE A 22 14.682 24.013 24.340 1.00 0.00 C ATOM 318 O ILE A 22 15.234 23.082 24.932 1.00 0.00 O ATOM 319 CB ILE A 22 15.927 23.825 22.107 1.00 0.00 C ATOM 320 CG1 ILE A 22 16.641 24.577 20.959 1.00 0.00 C ATOM 321 CG2 ILE A 22 14.802 22.936 21.545 1.00 0.00 C ATOM 322 CD1 ILE A 22 15.781 25.564 20.156 1.00 0.00 C ATOM 0 H ILE A 22 17.207 24.967 24.235 1.00 0.00 H new ATOM 0 HA ILE A 22 14.670 25.426 22.737 1.00 0.00 H new ATOM 0 HB ILE A 22 16.675 23.193 22.586 1.00 0.00 H new ATOM 0 HG12 ILE A 22 17.485 25.123 21.380 1.00 0.00 H new ATOM 0 HG13 ILE A 22 17.050 23.839 20.269 1.00 0.00 H new ATOM 0 HG21 ILE A 22 15.206 22.285 20.769 1.00 0.00 H new ATOM 0 HG22 ILE A 22 14.383 22.328 22.347 1.00 0.00 H new ATOM 0 HG23 ILE A 22 14.019 23.565 21.120 1.00 0.00 H new ATOM 0 HD11 ILE A 22 16.389 26.029 19.380 1.00 0.00 H new ATOM 0 HD12 ILE A 22 14.950 25.031 19.694 1.00 0.00 H new ATOM 0 HD13 ILE A 22 15.392 26.334 20.823 1.00 0.00 H new ATOM 334 N GLY A 23 13.464 24.451 24.668 1.00 0.00 N ATOM 335 CA GLY A 23 12.711 23.989 25.830 1.00 0.00 C ATOM 336 C GLY A 23 13.449 24.312 27.131 1.00 0.00 C ATOM 337 O GLY A 23 13.436 25.450 27.598 1.00 0.00 O ATOM 0 H GLY A 23 12.966 25.152 24.119 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.728 24.459 25.840 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.549 22.913 25.758 1.00 0.00 H new ATOM 341 N GLU A 24 14.103 23.301 27.698 1.00 0.00 N ATOM 342 CA GLU A 24 14.862 23.371 28.960 1.00 0.00 C ATOM 343 C GLU A 24 16.397 23.409 28.795 1.00 0.00 C ATOM 344 O GLU A 24 17.104 23.600 29.790 1.00 0.00 O ATOM 345 CB GLU A 24 14.471 22.146 29.813 1.00 0.00 C ATOM 346 CG GLU A 24 15.174 20.854 29.352 1.00 0.00 C ATOM 347 CD GLU A 24 14.650 19.559 29.981 1.00 0.00 C ATOM 348 OE1 GLU A 24 15.263 18.495 29.736 1.00 0.00 O ATOM 349 OE2 GLU A 24 13.611 19.551 30.686 1.00 0.00 O1- ATOM 0 H GLU A 24 14.124 22.371 27.280 1.00 0.00 H new ATOM 0 HA GLU A 24 14.601 24.317 29.435 1.00 0.00 H new ATOM 0 HB2 GLU A 24 14.722 22.339 30.856 1.00 0.00 H new ATOM 0 HB3 GLU A 24 13.391 22.005 29.766 1.00 0.00 H new ATOM 0 HG2 GLU A 24 15.079 20.776 28.269 1.00 0.00 H new ATOM 0 HG3 GLU A 24 16.238 20.941 29.573 1.00 0.00 H new ATOM 356 N GLU A 25 16.934 23.180 27.590 1.00 0.00 N ATOM 357 CA GLU A 25 18.368 22.932 27.372 1.00 0.00 C ATOM 358 C GLU A 25 18.877 23.545 26.057 1.00 0.00 C ATOM 359 O GLU A 25 18.254 23.406 25.002 1.00 0.00 O ATOM 360 CB GLU A 25 18.611 21.414 27.417 1.00 0.00 C ATOM 361 CG GLU A 25 20.090 21.005 27.356 1.00 0.00 C ATOM 362 CD GLU A 25 20.250 19.643 26.681 1.00 0.00 C ATOM 363 OE1 GLU A 25 20.081 19.571 25.438 1.00 0.00 O ATOM 364 OE2 GLU A 25 20.552 18.641 27.381 1.00 0.00 O1- ATOM 0 H GLU A 25 16.383 23.161 26.732 1.00 0.00 H new ATOM 0 HA GLU A 25 18.935 23.422 28.164 1.00 0.00 H new ATOM 0 HB2 GLU A 25 18.174 21.016 28.333 1.00 0.00 H new ATOM 0 HB3 GLU A 25 18.084 20.949 26.584 1.00 0.00 H new ATOM 0 HG2 GLU A 25 20.657 21.757 26.807 1.00 0.00 H new ATOM 0 HG3 GLU A 25 20.503 20.967 28.364 1.00 0.00 H new ATOM 371 N CYS A 26 20.035 24.202 26.102 1.00 0.00 N ATOM 372 CA CYS A 26 20.637 24.849 24.944 1.00 0.00 C ATOM 373 C CYS A 26 21.304 23.867 23.974 1.00 0.00 C ATOM 374 O CYS A 26 22.008 22.934 24.376 1.00 0.00 O ATOM 375 CB CYS A 26 21.556 25.974 25.431 1.00 0.00 C ATOM 376 SG CYS A 26 22.446 26.892 24.149 1.00 0.00 S ATOM 0 H CYS A 26 20.586 24.299 26.955 1.00 0.00 H new ATOM 0 HA CYS A 26 19.849 25.293 24.336 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.957 26.681 26.005 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.288 25.546 26.116 1.00 0.00 H new ATOM 381 N LYS A 27 21.097 24.140 22.684 1.00 0.00 N ATOM 382 CA LYS A 27 21.680 23.475 21.514 1.00 0.00 C ATOM 383 C LYS A 27 22.413 24.517 20.662 1.00 0.00 C ATOM 384 O LYS A 27 22.001 25.678 20.642 1.00 0.00 O ATOM 385 CB LYS A 27 20.521 22.797 20.759 1.00 0.00 C ATOM 386 CG LYS A 27 20.957 22.022 19.507 1.00 0.00 C ATOM 387 CD LYS A 27 19.783 21.291 18.842 1.00 0.00 C ATOM 388 CE LYS A 27 18.705 22.190 18.212 1.00 0.00 C ATOM 389 NZ LYS A 27 19.232 23.041 17.120 1.00 0.00 N1+ ATOM 0 H LYS A 27 20.467 24.892 22.407 1.00 0.00 H new ATOM 0 HA LYS A 27 22.415 22.717 21.786 1.00 0.00 H new ATOM 0 HB2 LYS A 27 20.011 22.113 21.437 1.00 0.00 H new ATOM 0 HB3 LYS A 27 19.796 23.558 20.468 1.00 0.00 H new ATOM 0 HG2 LYS A 27 21.405 22.712 18.792 1.00 0.00 H new ATOM 0 HG3 LYS A 27 21.726 21.299 19.778 1.00 0.00 H new ATOM 0 HD2 LYS A 27 20.180 20.635 18.068 1.00 0.00 H new ATOM 0 HD3 LYS A 27 19.307 20.653 19.587 1.00 0.00 H new ATOM 0 HE2 LYS A 27 17.900 21.566 17.824 1.00 0.00 H new ATOM 0 HE3 LYS A 27 18.272 22.825 18.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 18.460 23.612 16.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 19.970 23.670 17.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 19.637 22.439 16.375 1.00 0.00 H new ATOM 403 N CYS A 28 23.450 24.122 19.926 1.00 0.00 N ATOM 404 CA CYS A 28 24.176 25.013 19.014 1.00 0.00 C ATOM 405 C CYS A 28 24.326 24.453 17.589 1.00 0.00 C ATOM 406 O CYS A 28 24.327 23.238 17.367 1.00 0.00 O ATOM 407 CB CYS A 28 25.502 25.430 19.653 1.00 0.00 C ATOM 408 SG CYS A 28 26.649 24.085 19.988 1.00 0.00 S ATOM 0 H CYS A 28 23.815 23.170 19.943 1.00 0.00 H new ATOM 0 HA CYS A 28 23.574 25.910 18.869 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.992 26.149 18.997 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.289 25.946 20.589 1.00 0.00 H new ATOM 413 N VAL A 29 24.463 25.371 16.623 1.00 0.00 N ATOM 414 CA VAL A 29 24.396 25.147 15.165 1.00 0.00 C ATOM 415 C VAL A 29 25.416 26.022 14.416 1.00 0.00 C ATOM 416 O VAL A 29 25.658 27.153 14.846 1.00 0.00 O ATOM 417 CB VAL A 29 22.982 25.433 14.616 1.00 0.00 C ATOM 418 CG1 VAL A 29 21.941 24.487 15.227 1.00 0.00 C ATOM 419 CG2 VAL A 29 22.516 26.882 14.845 1.00 0.00 C ATOM 0 H VAL A 29 24.634 26.351 16.848 1.00 0.00 H new ATOM 0 HA VAL A 29 24.637 24.097 14.997 1.00 0.00 H new ATOM 0 HB VAL A 29 23.060 25.267 13.541 1.00 0.00 H new ATOM 0 HG11 VAL A 29 20.957 24.716 14.818 1.00 0.00 H new ATOM 0 HG12 VAL A 29 22.202 23.456 14.988 1.00 0.00 H new ATOM 0 HG13 VAL A 29 21.923 24.616 16.309 1.00 0.00 H new ATOM 0 HG21 VAL A 29 21.515 27.011 14.434 1.00 0.00 H new ATOM 0 HG22 VAL A 29 22.500 27.094 15.914 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.203 27.568 14.349 1.00 0.00 H new ATOM 429 N PRO A 30 26.062 25.541 13.341 1.00 0.00 N ATOM 430 CA PRO A 30 27.165 26.257 12.694 1.00 0.00 C ATOM 431 C PRO A 30 26.691 27.559 12.033 1.00 0.00 C ATOM 432 O PRO A 30 25.564 27.637 11.524 1.00 0.00 O ATOM 433 CB PRO A 30 27.770 25.275 11.686 1.00 0.00 C ATOM 434 CG PRO A 30 26.619 24.321 11.377 1.00 0.00 C ATOM 435 CD PRO A 30 25.827 24.267 12.682 1.00 0.00 C ATOM 0 HA PRO A 30 27.913 26.573 13.421 1.00 0.00 H new ATOM 0 HB2 PRO A 30 28.119 25.786 10.789 1.00 0.00 H new ATOM 0 HB3 PRO A 30 28.626 24.747 12.105 1.00 0.00 H new ATOM 0 HG2 PRO A 30 26.007 24.687 10.553 1.00 0.00 H new ATOM 0 HG3 PRO A 30 26.984 23.335 11.090 1.00 0.00 H new ATOM 0 HD2 PRO A 30 24.765 24.117 12.489 1.00 0.00 H new ATOM 0 HD3 PRO A 30 26.158 23.437 13.306 1.00 0.00 H new ATOM 443 N TYR A 31 27.563 28.574 12.028 1.00 0.00 N ATOM 444 CA TYR A 31 27.310 29.903 11.445 1.00 0.00 C ATOM 445 C TYR A 31 26.818 29.848 9.992 1.00 0.00 C ATOM 446 O TYR A 31 27.320 29.024 9.198 1.00 0.00 O ATOM 447 CB TYR A 31 28.579 30.770 11.549 1.00 0.00 C ATOM 448 CG TYR A 31 29.173 31.007 12.935 1.00 0.00 C ATOM 449 CD1 TYR A 31 28.355 31.259 14.057 1.00 0.00 C ATOM 450 CD2 TYR A 31 30.573 31.046 13.091 1.00 0.00 C ATOM 451 CE1 TYR A 31 28.926 31.510 15.324 1.00 0.00 C ATOM 452 CE2 TYR A 31 31.148 31.318 14.348 1.00 0.00 C ATOM 453 CZ TYR A 31 30.328 31.540 15.474 1.00 0.00 C ATOM 454 OH TYR A 31 30.883 31.783 16.695 1.00 0.00 O ATOM 455 OXT TYR A 31 25.891 30.629 9.669 1.00 0.00 O1- ATOM 0 H TYR A 31 28.492 28.494 12.441 1.00 0.00 H new ATOM 0 HA TYR A 31 26.502 30.352 12.023 1.00 0.00 H new ATOM 0 HB2 TYR A 31 29.349 30.310 10.930 1.00 0.00 H new ATOM 0 HB3 TYR A 31 28.356 31.743 11.110 1.00 0.00 H new ATOM 0 HD1 TYR A 31 27.281 31.260 13.946 1.00 0.00 H new ATOM 0 HD2 TYR A 31 31.211 30.866 12.239 1.00 0.00 H new ATOM 0 HE1 TYR A 31 28.288 31.679 16.179 1.00 0.00 H new ATOM 0 HE2 TYR A 31 32.222 31.357 14.450 1.00 0.00 H new ATOM 0 HH TYR A 31 31.860 31.767 16.619 1.00 0.00 H new TER 465 TYR A 31