USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 237 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 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= -0.288 K(o=-0.29,f=-1.1) USER MOD Single : A 12 ASN : amide:sc= 0.0472 X(o=0.047,f=-0.031) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -42:sc= 0.349 USER MOD Single : A 19 HIS : no HE2:sc=-0.00735 X(o=-0.0073,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 0.502 0.337 -0.101 1.00 53.51 N ATOM 2 CA TRP A 1 1.343 0.352 -1.292 1.00 44.12 C ATOM 3 C TRP A 1 0.923 1.469 -2.242 1.00 23.51 C ATOM 4 O TRP A 1 -0.133 1.397 -2.869 1.00 73.24 O ATOM 5 CB TRP A 1 1.272 -0.997 -2.009 1.00 23.44 C ATOM 6 CG TRP A 1 2.604 -1.480 -2.500 1.00 34.03 C ATOM 7 CD1 TRP A 1 2.916 -1.872 -3.770 1.00 54.22 C ATOM 8 CD2 TRP A 1 3.801 -1.624 -1.728 1.00 10.41 C ATOM 9 NE1 TRP A 1 4.235 -2.250 -3.835 1.00 31.32 N ATOM 10 CE2 TRP A 1 4.800 -2.106 -2.595 1.00 63.55 C ATOM 11 CE3 TRP A 1 4.127 -1.389 -0.389 1.00 71.44 C ATOM 12 CZ2 TRP A 1 6.100 -2.359 -2.165 1.00 61.55 C ATOM 13 CZ3 TRP A 1 5.417 -1.641 0.036 1.00 64.32 C ATOM 14 CH2 TRP A 1 6.391 -2.121 -0.850 1.00 24.42 C ATOM 0 H1 TRP A 1 0.807 -0.431 0.530 1.00 53.51 H new ATOM 0 H2 TRP A 1 0.587 1.247 0.395 1.00 53.51 H new ATOM 0 H3 TRP A 1 -0.489 0.185 -0.378 1.00 53.51 H new ATOM 0 HA TRP A 1 2.371 0.535 -0.978 1.00 44.12 H new ATOM 0 HB2 TRP A 1 0.852 -1.739 -1.330 1.00 23.44 H new ATOM 0 HB3 TRP A 1 0.589 -0.915 -2.854 1.00 23.44 H new ATOM 0 HD1 TRP A 1 2.227 -1.883 -4.602 1.00 54.22 H new ATOM 0 HE1 TRP A 1 4.716 -2.584 -4.670 1.00 31.32 H new ATOM 0 HE3 TRP A 1 3.384 -1.017 0.301 1.00 71.44 H new ATOM 0 HZ2 TRP A 1 6.852 -2.730 -2.846 1.00 61.55 H new ATOM 0 HZ3 TRP A 1 5.679 -1.465 1.069 1.00 64.32 H new ATOM 0 HH2 TRP A 1 7.391 -2.307 -0.487 1.00 24.42 H new ATOM 25 N TRP A 2 1.756 2.498 -2.343 1.00 22.04 N ATOM 26 CA TRP A 2 1.470 3.630 -3.217 1.00 71.31 C ATOM 27 C TRP A 2 2.074 3.415 -4.600 1.00 44.53 C ATOM 28 O TRP A 2 1.606 3.983 -5.587 1.00 11.31 O ATOM 29 CB TRP A 2 2.011 4.923 -2.605 1.00 72.02 C ATOM 30 CG TRP A 2 2.991 5.634 -3.489 1.00 32.42 C ATOM 31 CD1 TRP A 2 2.738 6.703 -4.300 1.00 34.12 C ATOM 32 CD2 TRP A 2 4.379 5.324 -3.651 1.00 42.14 C ATOM 33 NE1 TRP A 2 3.885 7.077 -4.957 1.00 21.32 N ATOM 34 CE2 TRP A 2 4.906 6.247 -4.576 1.00 4.23 C ATOM 35 CE3 TRP A 2 5.229 4.359 -3.105 1.00 32.42 C ATOM 36 CZ2 TRP A 2 6.243 6.230 -4.964 1.00 43.22 C ATOM 37 CZ3 TRP A 2 6.555 4.343 -3.492 1.00 23.23 C ATOM 38 CH2 TRP A 2 7.052 5.274 -4.413 1.00 64.13 C ATOM 0 H TRP A 2 2.635 2.572 -1.831 1.00 22.04 H new ATOM 0 HA TRP A 2 0.388 3.712 -3.322 1.00 71.31 H new ATOM 0 HB2 TRP A 2 1.177 5.591 -2.388 1.00 72.02 H new ATOM 0 HB3 TRP A 2 2.491 4.693 -1.654 1.00 72.02 H new ATOM 0 HD1 TRP A 2 1.777 7.184 -4.409 1.00 34.12 H new ATOM 0 HE1 TRP A 2 3.964 7.848 -5.621 1.00 21.32 H new ATOM 0 HE3 TRP A 2 4.856 3.638 -2.393 1.00 32.42 H new ATOM 0 HZ2 TRP A 2 6.628 6.946 -5.675 1.00 43.22 H new ATOM 0 HZ3 TRP A 2 7.220 3.600 -3.077 1.00 23.23 H new ATOM 0 HH2 TRP A 2 8.094 5.236 -4.694 1.00 64.13 H new ATOM 49 N TRP A 3 3.116 2.594 -4.665 1.00 33.20 N ATOM 50 CA TRP A 3 3.784 2.305 -5.929 1.00 52.10 C ATOM 51 C TRP A 3 3.109 1.143 -6.648 1.00 72.53 C ATOM 52 O TRP A 3 3.711 0.496 -7.506 1.00 21.45 O ATOM 53 CB TRP A 3 5.260 1.984 -5.688 1.00 33.03 C ATOM 54 CG TRP A 3 6.180 2.654 -6.662 1.00 64.35 C ATOM 55 CD1 TRP A 3 6.077 3.927 -7.146 1.00 74.30 C ATOM 56 CD2 TRP A 3 7.343 2.084 -7.273 1.00 61.23 C ATOM 57 NE1 TRP A 3 7.105 4.183 -8.021 1.00 30.52 N ATOM 58 CE2 TRP A 3 7.896 3.068 -8.115 1.00 42.44 C ATOM 59 CE3 TRP A 3 7.972 0.839 -7.189 1.00 61.23 C ATOM 60 CZ2 TRP A 3 9.046 2.844 -8.867 1.00 62.34 C ATOM 61 CZ3 TRP A 3 9.113 0.617 -7.937 1.00 2.34 C ATOM 62 CH2 TRP A 3 9.641 1.616 -8.766 1.00 63.41 C ATOM 0 H TRP A 3 3.517 2.117 -3.857 1.00 33.20 H new ATOM 0 HA TRP A 3 3.711 3.190 -6.561 1.00 52.10 H new ATOM 0 HB2 TRP A 3 5.530 2.287 -4.676 1.00 33.03 H new ATOM 0 HB3 TRP A 3 5.404 0.905 -5.746 1.00 33.03 H new ATOM 0 HD1 TRP A 3 5.301 4.630 -6.880 1.00 74.30 H new ATOM 0 HE1 TRP A 3 7.255 5.060 -8.519 1.00 30.52 H new ATOM 0 HE3 TRP A 3 7.574 0.064 -6.551 1.00 61.23 H new ATOM 0 HZ2 TRP A 3 9.454 3.612 -9.507 1.00 62.34 H new ATOM 0 HZ3 TRP A 3 9.606 -0.342 -7.882 1.00 2.34 H new ATOM 0 HH2 TRP A 3 10.535 1.413 -9.336 1.00 63.41 H new ATOM 73 N LYS A 4 1.855 0.882 -6.295 1.00 31.51 N ATOM 74 CA LYS A 4 1.097 -0.203 -6.908 1.00 14.43 C ATOM 75 C LYS A 4 1.029 -0.031 -8.422 1.00 14.11 C ATOM 76 O LYS A 4 0.770 -0.987 -9.154 1.00 13.34 O ATOM 77 CB LYS A 4 -0.318 -0.256 -6.326 1.00 1.32 C ATOM 78 CG LYS A 4 -1.024 -1.580 -6.563 1.00 3.43 C ATOM 79 CD LYS A 4 -1.944 -1.935 -5.407 1.00 60.41 C ATOM 80 CE LYS A 4 -3.379 -1.519 -5.689 1.00 75.43 C ATOM 81 NZ LYS A 4 -4.187 -2.646 -6.234 1.00 23.11 N ATOM 0 H LYS A 4 1.342 1.407 -5.587 1.00 31.51 H new ATOM 0 HA LYS A 4 1.609 -1.140 -6.689 1.00 14.43 H new ATOM 0 HB2 LYS A 4 -0.268 -0.067 -5.254 1.00 1.32 H new ATOM 0 HB3 LYS A 4 -0.912 0.546 -6.763 1.00 1.32 H new ATOM 0 HG2 LYS A 4 -1.602 -1.525 -7.486 1.00 3.43 H new ATOM 0 HG3 LYS A 4 -0.284 -2.369 -6.696 1.00 3.43 H new ATOM 0 HD2 LYS A 4 -1.904 -3.009 -5.226 1.00 60.41 H new ATOM 0 HD3 LYS A 4 -1.594 -1.445 -4.498 1.00 60.41 H new ATOM 0 HE2 LYS A 4 -3.838 -1.154 -4.770 1.00 75.43 H new ATOM 0 HE3 LYS A 4 -3.384 -0.692 -6.399 1.00 75.43 H new ATOM 0 HZ1 LYS A 4 -5.159 -2.322 -6.413 1.00 23.11 H new ATOM 0 HZ2 LYS A 4 -3.764 -2.978 -7.124 1.00 23.11 H new ATOM 0 HZ3 LYS A 4 -4.203 -3.426 -5.546 1.00 23.11 H new ATOM 95 N TYR A 5 1.264 1.192 -8.885 1.00 71.41 N ATOM 96 CA TYR A 5 1.228 1.488 -10.312 1.00 43.12 C ATOM 97 C TYR A 5 2.225 0.620 -11.074 1.00 42.00 C ATOM 98 O TYR A 5 2.044 0.343 -12.259 1.00 72.30 O ATOM 99 CB TYR A 5 1.533 2.967 -10.555 1.00 4.21 C ATOM 100 CG TYR A 5 0.742 3.902 -9.669 1.00 13.13 C ATOM 101 CD1 TYR A 5 -0.634 3.762 -9.531 1.00 43.51 C ATOM 102 CD2 TYR A 5 1.370 4.925 -8.968 1.00 73.31 C ATOM 103 CE1 TYR A 5 -1.361 4.615 -8.723 1.00 61.12 C ATOM 104 CE2 TYR A 5 0.651 5.781 -8.157 1.00 34.13 C ATOM 105 CZ TYR A 5 -0.714 5.622 -8.038 1.00 13.31 C ATOM 106 OH TYR A 5 -1.435 6.473 -7.231 1.00 30.40 O ATOM 0 H TYR A 5 1.481 1.994 -8.293 1.00 71.41 H new ATOM 0 HA TYR A 5 0.226 1.265 -10.678 1.00 43.12 H new ATOM 0 HB2 TYR A 5 2.597 3.141 -10.394 1.00 4.21 H new ATOM 0 HB3 TYR A 5 1.325 3.206 -11.598 1.00 4.21 H new ATOM 0 HD1 TYR A 5 -1.143 2.973 -10.064 1.00 43.51 H new ATOM 0 HD2 TYR A 5 2.439 5.053 -9.059 1.00 73.31 H new ATOM 0 HE1 TYR A 5 -2.430 4.494 -8.628 1.00 61.12 H new ATOM 0 HE2 TYR A 5 1.155 6.570 -7.619 1.00 34.13 H new ATOM 0 HH TYR A 5 -0.830 7.125 -6.820 1.00 30.40 H new ATOM 116 N GLU A 6 3.278 0.194 -10.383 1.00 41.11 N ATOM 117 CA GLU A 6 4.304 -0.642 -10.994 1.00 63.41 C ATOM 118 C GLU A 6 4.020 -2.121 -10.746 1.00 75.03 C ATOM 119 O GLU A 6 4.717 -2.993 -11.264 1.00 65.41 O ATOM 120 CB GLU A 6 5.685 -0.278 -10.444 1.00 32.41 C ATOM 121 CG GLU A 6 5.880 1.213 -10.228 1.00 21.12 C ATOM 122 CD GLU A 6 5.796 2.005 -11.518 1.00 14.21 C ATOM 123 OE1 GLU A 6 4.670 2.203 -12.021 1.00 10.33 O ATOM 124 OE2 GLU A 6 6.856 2.427 -12.025 1.00 3.55 O ATOM 0 H GLU A 6 3.442 0.414 -9.401 1.00 41.11 H new ATOM 0 HA GLU A 6 4.290 -0.462 -12.069 1.00 63.41 H new ATOM 0 HB2 GLU A 6 5.838 -0.797 -9.498 1.00 32.41 H new ATOM 0 HB3 GLU A 6 6.448 -0.640 -11.133 1.00 32.41 H new ATOM 0 HG2 GLU A 6 5.124 1.577 -9.532 1.00 21.12 H new ATOM 0 HG3 GLU A 6 6.851 1.385 -9.763 1.00 21.12 H new ATOM 131 N ILE A 7 2.991 -2.394 -9.951 1.00 73.12 N ATOM 132 CA ILE A 7 2.613 -3.766 -9.635 1.00 23.00 C ATOM 133 C ILE A 7 1.398 -4.202 -10.445 1.00 75.44 C ATOM 134 O ILE A 7 1.311 -5.348 -10.889 1.00 43.14 O ATOM 135 CB ILE A 7 2.304 -3.933 -8.136 1.00 33.44 C ATOM 136 CG1 ILE A 7 3.602 -4.006 -7.330 1.00 22.45 C ATOM 137 CG2 ILE A 7 1.460 -5.178 -7.905 1.00 31.12 C ATOM 138 CD1 ILE A 7 4.433 -5.233 -7.633 1.00 25.33 C ATOM 0 H ILE A 7 2.404 -1.683 -9.514 1.00 73.12 H new ATOM 0 HA ILE A 7 3.464 -4.396 -9.895 1.00 23.00 H new ATOM 0 HB ILE A 7 1.737 -3.065 -7.798 1.00 33.44 H new ATOM 0 HG12 ILE A 7 4.197 -3.115 -7.533 1.00 22.45 H new ATOM 0 HG13 ILE A 7 3.361 -3.994 -6.267 1.00 22.45 H new ATOM 0 HG21 ILE A 7 1.250 -5.283 -6.841 1.00 31.12 H new ATOM 0 HG22 ILE A 7 0.522 -5.089 -8.453 1.00 31.12 H new ATOM 0 HG23 ILE A 7 2.003 -6.056 -8.256 1.00 31.12 H new ATOM 0 HD11 ILE A 7 5.338 -5.219 -7.026 1.00 25.33 H new ATOM 0 HD12 ILE A 7 3.856 -6.129 -7.403 1.00 25.33 H new ATOM 0 HD13 ILE A 7 4.704 -5.237 -8.689 1.00 25.33 H new ATOM 150 N THR A 8 0.459 -3.281 -10.637 1.00 13.31 N ATOM 151 CA THR A 8 -0.752 -3.569 -11.395 1.00 33.24 C ATOM 152 C THR A 8 -0.423 -4.237 -12.724 1.00 62.45 C ATOM 153 O THR A 8 -1.238 -4.974 -13.281 1.00 13.22 O ATOM 154 CB THR A 8 -1.565 -2.289 -11.664 1.00 0.31 C ATOM 155 OG1 THR A 8 -2.840 -2.626 -12.221 1.00 51.24 O ATOM 156 CG2 THR A 8 -0.819 -1.364 -12.614 1.00 22.10 C ATOM 0 H THR A 8 0.514 -2.328 -10.277 1.00 13.31 H new ATOM 0 HA THR A 8 -1.350 -4.249 -10.788 1.00 33.24 H new ATOM 0 HB THR A 8 -1.709 -1.771 -10.716 1.00 0.31 H new ATOM 0 HG1 THR A 8 -3.351 -1.807 -12.388 1.00 51.24 H new ATOM 0 HG21 THR A 8 -1.413 -0.467 -12.789 1.00 22.10 H new ATOM 0 HG22 THR A 8 0.138 -1.085 -12.174 1.00 22.10 H new ATOM 0 HG23 THR A 8 -0.648 -1.876 -13.561 1.00 22.10 H new ATOM 164 N THR A 9 0.779 -3.977 -13.231 1.00 34.02 N ATOM 165 CA THR A 9 1.216 -4.553 -14.496 1.00 40.01 C ATOM 166 C THR A 9 1.152 -6.076 -14.458 1.00 41.54 C ATOM 167 O THR A 9 0.581 -6.704 -15.350 1.00 32.21 O ATOM 168 CB THR A 9 2.652 -4.119 -14.844 1.00 65.21 C ATOM 169 OG1 THR A 9 3.178 -4.953 -15.883 1.00 30.01 O ATOM 170 CG2 THR A 9 3.553 -4.197 -13.620 1.00 53.02 C ATOM 0 H THR A 9 1.467 -3.371 -12.784 1.00 34.02 H new ATOM 0 HA THR A 9 0.536 -4.183 -15.264 1.00 40.01 H new ATOM 0 HB THR A 9 2.622 -3.085 -15.188 1.00 65.21 H new ATOM 0 HG1 THR A 9 4.091 -4.669 -16.099 1.00 30.01 H new ATOM 0 HG21 THR A 9 4.562 -3.886 -13.891 1.00 53.02 H new ATOM 0 HG22 THR A 9 3.167 -3.539 -12.841 1.00 53.02 H new ATOM 0 HG23 THR A 9 3.576 -5.222 -13.250 1.00 53.02 H new ATOM 178 N ILE A 10 1.741 -6.662 -13.422 1.00 32.32 N ATOM 179 CA ILE A 10 1.749 -8.112 -13.268 1.00 55.31 C ATOM 180 C ILE A 10 0.622 -8.573 -12.349 1.00 64.12 C ATOM 181 O ILE A 10 0.198 -9.728 -12.401 1.00 55.34 O ATOM 182 CB ILE A 10 3.092 -8.611 -12.705 1.00 43.01 C ATOM 183 CG1 ILE A 10 3.162 -8.364 -11.197 1.00 13.12 C ATOM 184 CG2 ILE A 10 4.251 -7.925 -13.414 1.00 31.15 C ATOM 185 CD1 ILE A 10 3.583 -6.957 -10.834 1.00 20.34 C ATOM 0 H ILE A 10 2.219 -6.156 -12.677 1.00 32.32 H new ATOM 0 HA ILE A 10 1.601 -8.536 -14.261 1.00 55.31 H new ATOM 0 HB ILE A 10 3.167 -9.684 -12.882 1.00 43.01 H new ATOM 0 HG12 ILE A 10 2.185 -8.567 -10.758 1.00 13.12 H new ATOM 0 HG13 ILE A 10 3.864 -9.070 -10.753 1.00 13.12 H new ATOM 0 HG21 ILE A 10 5.194 -8.288 -13.005 1.00 31.15 H new ATOM 0 HG22 ILE A 10 4.208 -8.147 -14.480 1.00 31.15 H new ATOM 0 HG23 ILE A 10 4.182 -6.847 -13.265 1.00 31.15 H new ATOM 0 HD11 ILE A 10 3.611 -6.854 -9.749 1.00 20.34 H new ATOM 0 HD12 ILE A 10 4.573 -6.757 -11.243 1.00 20.34 H new ATOM 0 HD13 ILE A 10 2.869 -6.245 -11.248 1.00 20.34 H new ATOM 197 N HIS A 11 0.141 -7.663 -11.509 1.00 2.43 N ATOM 198 CA HIS A 11 -0.938 -7.975 -10.579 1.00 74.20 C ATOM 199 C HIS A 11 -2.152 -8.526 -11.321 1.00 72.04 C ATOM 200 O HIS A 11 -3.008 -9.182 -10.730 1.00 15.33 O ATOM 201 CB HIS A 11 -1.333 -6.729 -9.786 1.00 35.33 C ATOM 202 CG HIS A 11 -2.349 -6.996 -8.718 1.00 31.32 C ATOM 203 ND1 HIS A 11 -2.534 -8.239 -8.149 1.00 2.45 N ATOM 204 CD2 HIS A 11 -3.237 -6.172 -8.114 1.00 42.23 C ATOM 205 CE1 HIS A 11 -3.492 -8.167 -7.242 1.00 74.13 C ATOM 206 NE2 HIS A 11 -3.935 -6.923 -7.202 1.00 34.43 N ATOM 0 H HIS A 11 0.481 -6.703 -11.453 1.00 2.43 H new ATOM 0 HA HIS A 11 -0.579 -8.738 -9.888 1.00 74.20 H new ATOM 0 HB2 HIS A 11 -0.441 -6.302 -9.329 1.00 35.33 H new ATOM 0 HB3 HIS A 11 -1.728 -5.981 -10.473 1.00 35.33 H new ATOM 0 HD2 HIS A 11 -3.371 -5.119 -8.313 1.00 42.23 H new ATOM 0 HE1 HIS A 11 -3.852 -8.986 -6.636 1.00 74.13 H new ATOM 0 HE2 HIS A 11 -4.676 -6.577 -6.592 1.00 34.43 H new ATOM 214 N ASN A 12 -2.219 -8.254 -12.621 1.00 23.03 N ATOM 215 CA ASN A 12 -3.328 -8.721 -13.444 1.00 35.45 C ATOM 216 C ASN A 12 -3.184 -10.207 -13.759 1.00 22.11 C ATOM 217 O ASN A 12 -4.146 -10.865 -14.159 1.00 4.24 O ATOM 218 CB ASN A 12 -3.401 -7.917 -14.743 1.00 62.43 C ATOM 219 CG ASN A 12 -4.228 -6.655 -14.597 1.00 4.43 C ATOM 220 OD1 ASN A 12 -5.212 -6.457 -15.310 1.00 24.32 O ATOM 221 ND2 ASN A 12 -3.830 -5.792 -13.669 1.00 13.15 N ATOM 0 H ASN A 12 -1.518 -7.712 -13.126 1.00 23.03 H new ATOM 0 HA ASN A 12 -4.251 -8.575 -12.883 1.00 35.45 H new ATOM 0 HB2 ASN A 12 -2.392 -7.652 -15.060 1.00 62.43 H new ATOM 0 HB3 ASN A 12 -3.829 -8.540 -15.529 1.00 62.43 H new ATOM 0 HD21 ASN A 12 -4.346 -4.924 -13.525 1.00 13.15 H new ATOM 0 HD22 ASN A 12 -3.008 -5.997 -13.101 1.00 13.15 H new ATOM 228 N LEU A 13 -1.976 -10.730 -13.576 1.00 35.11 N ATOM 229 CA LEU A 13 -1.705 -12.139 -13.840 1.00 0.10 C ATOM 230 C LEU A 13 -1.238 -12.850 -12.574 1.00 32.11 C ATOM 231 O LEU A 13 -1.312 -14.075 -12.474 1.00 65.15 O ATOM 232 CB LEU A 13 -0.647 -12.278 -14.936 1.00 72.12 C ATOM 233 CG LEU A 13 0.060 -13.631 -15.018 1.00 65.03 C ATOM 234 CD1 LEU A 13 -0.926 -14.728 -15.388 1.00 10.14 C ATOM 235 CD2 LEU A 13 1.201 -13.576 -16.024 1.00 61.21 C ATOM 0 H LEU A 13 -1.169 -10.200 -13.246 1.00 35.11 H new ATOM 0 HA LEU A 13 -2.631 -12.605 -14.176 1.00 0.10 H new ATOM 0 HB2 LEU A 13 -1.120 -12.079 -15.897 1.00 72.12 H new ATOM 0 HB3 LEU A 13 0.107 -11.505 -14.786 1.00 72.12 H new ATOM 0 HG LEU A 13 0.476 -13.861 -14.037 1.00 65.03 H new ATOM 0 HD11 LEU A 13 -0.404 -15.683 -15.442 1.00 10.14 H new ATOM 0 HD12 LEU A 13 -1.709 -14.784 -14.632 1.00 10.14 H new ATOM 0 HD13 LEU A 13 -1.373 -14.504 -16.357 1.00 10.14 H new ATOM 0 HD21 LEU A 13 1.693 -14.548 -16.069 1.00 61.21 H new ATOM 0 HD22 LEU A 13 0.807 -13.323 -17.008 1.00 61.21 H new ATOM 0 HD23 LEU A 13 1.922 -12.818 -15.716 1.00 61.21 H new ATOM 247 N PHE A 14 -0.760 -12.074 -11.607 1.00 50.43 N ATOM 248 CA PHE A 14 -0.282 -12.629 -10.346 1.00 54.14 C ATOM 249 C PHE A 14 -1.451 -13.007 -9.441 1.00 52.02 C ATOM 250 O PHE A 14 -1.328 -13.880 -8.582 1.00 62.44 O ATOM 251 CB PHE A 14 0.625 -11.624 -9.634 1.00 22.35 C ATOM 252 CG PHE A 14 2.083 -11.981 -9.699 1.00 74.51 C ATOM 253 CD1 PHE A 14 2.633 -12.870 -8.789 1.00 43.14 C ATOM 254 CD2 PHE A 14 2.902 -11.429 -10.671 1.00 32.44 C ATOM 255 CE1 PHE A 14 3.974 -13.200 -8.847 1.00 42.52 C ATOM 256 CE2 PHE A 14 4.244 -11.756 -10.734 1.00 15.45 C ATOM 257 CZ PHE A 14 4.780 -12.643 -9.821 1.00 41.31 C ATOM 0 H PHE A 14 -0.693 -11.058 -11.673 1.00 50.43 H new ATOM 0 HA PHE A 14 0.290 -13.530 -10.567 1.00 54.14 H new ATOM 0 HB2 PHE A 14 0.480 -10.639 -10.077 1.00 22.35 H new ATOM 0 HB3 PHE A 14 0.323 -11.551 -8.589 1.00 22.35 H new ATOM 0 HD1 PHE A 14 2.007 -13.310 -8.026 1.00 43.14 H new ATOM 0 HD2 PHE A 14 2.487 -10.735 -11.388 1.00 32.44 H new ATOM 0 HE1 PHE A 14 4.391 -13.893 -8.131 1.00 42.52 H new ATOM 0 HE2 PHE A 14 4.872 -11.319 -11.496 1.00 15.45 H new ATOM 0 HZ PHE A 14 5.828 -12.901 -9.868 1.00 41.31 H new ATOM 267 N ARG A 15 -2.585 -12.342 -9.640 1.00 22.30 N ATOM 268 CA ARG A 15 -3.775 -12.607 -8.841 1.00 55.42 C ATOM 269 C ARG A 15 -4.186 -14.073 -8.946 1.00 2.54 C ATOM 270 O ARG A 15 -4.453 -14.727 -7.938 1.00 20.33 O ATOM 271 CB ARG A 15 -4.929 -11.710 -9.294 1.00 41.52 C ATOM 272 CG ARG A 15 -6.279 -12.123 -8.731 1.00 40.44 C ATOM 273 CD ARG A 15 -6.243 -12.223 -7.214 1.00 51.24 C ATOM 274 NE ARG A 15 -7.527 -12.650 -6.664 1.00 4.44 N ATOM 275 CZ ARG A 15 -8.553 -11.829 -6.470 1.00 41.34 C ATOM 276 NH1 ARG A 15 -8.447 -10.544 -6.782 1.00 63.43 N ATOM 277 NH2 ARG A 15 -9.689 -12.292 -5.965 1.00 23.33 N ATOM 0 H ARG A 15 -2.704 -11.617 -10.347 1.00 22.30 H new ATOM 0 HA ARG A 15 -3.539 -12.387 -7.800 1.00 55.42 H new ATOM 0 HB2 ARG A 15 -4.719 -10.683 -8.995 1.00 41.52 H new ATOM 0 HB3 ARG A 15 -4.980 -11.721 -10.383 1.00 41.52 H new ATOM 0 HG2 ARG A 15 -7.036 -11.399 -9.031 1.00 40.44 H new ATOM 0 HG3 ARG A 15 -6.572 -13.084 -9.153 1.00 40.44 H new ATOM 0 HD2 ARG A 15 -5.468 -12.929 -6.915 1.00 51.24 H new ATOM 0 HD3 ARG A 15 -5.972 -11.255 -6.793 1.00 51.24 H new ATOM 0 HE ARG A 15 -7.642 -13.632 -6.415 1.00 4.44 H new ATOM 0 HH11 ARG A 15 -7.576 -10.184 -7.172 1.00 63.43 H new ATOM 0 HH12 ARG A 15 -9.237 -9.916 -6.632 1.00 63.43 H new ATOM 0 HH21 ARG A 15 -9.775 -13.280 -5.725 1.00 23.33 H new ATOM 0 HH22 ARG A 15 -10.476 -11.660 -5.817 1.00 23.33 H new ATOM 291 N LYS A 16 -4.234 -14.582 -10.172 1.00 35.02 N ATOM 292 CA LYS A 16 -4.611 -15.970 -10.410 1.00 34.34 C ATOM 293 C LYS A 16 -3.692 -16.921 -9.650 1.00 34.43 C ATOM 294 O LYS A 16 -4.063 -18.059 -9.359 1.00 33.51 O ATOM 295 CB LYS A 16 -4.562 -16.284 -11.907 1.00 34.34 C ATOM 296 CG LYS A 16 -5.136 -17.645 -12.262 1.00 33.02 C ATOM 297 CD LYS A 16 -4.308 -18.338 -13.331 1.00 52.41 C ATOM 298 CE LYS A 16 -5.184 -18.879 -14.451 1.00 20.14 C ATOM 299 NZ LYS A 16 -4.447 -19.843 -15.314 1.00 53.13 N ATOM 0 H LYS A 16 -4.016 -14.054 -11.017 1.00 35.02 H new ATOM 0 HA LYS A 16 -5.630 -16.111 -10.049 1.00 34.34 H new ATOM 0 HB2 LYS A 16 -5.112 -15.515 -12.449 1.00 34.34 H new ATOM 0 HB3 LYS A 16 -3.527 -16.236 -12.246 1.00 34.34 H new ATOM 0 HG2 LYS A 16 -5.174 -18.269 -11.369 1.00 33.02 H new ATOM 0 HG3 LYS A 16 -6.161 -17.528 -12.613 1.00 33.02 H new ATOM 0 HD2 LYS A 16 -3.582 -17.637 -13.742 1.00 52.41 H new ATOM 0 HD3 LYS A 16 -3.743 -19.155 -12.882 1.00 52.41 H new ATOM 0 HE2 LYS A 16 -6.059 -19.369 -14.024 1.00 20.14 H new ATOM 0 HE3 LYS A 16 -5.548 -18.051 -15.060 1.00 20.14 H new ATOM 0 HZ1 LYS A 16 -5.078 -20.189 -16.065 1.00 53.13 H new ATOM 0 HZ2 LYS A 16 -3.626 -19.369 -15.742 1.00 53.13 H new ATOM 0 HZ3 LYS A 16 -4.121 -20.646 -14.738 1.00 53.13 H new ATOM 313 N LEU A 17 -2.493 -16.448 -9.329 1.00 71.15 N ATOM 314 CA LEU A 17 -1.521 -17.256 -8.601 1.00 71.33 C ATOM 315 C LEU A 17 -1.779 -17.196 -7.099 1.00 50.21 C ATOM 316 O LEU A 17 -1.556 -18.170 -6.380 1.00 33.33 O ATOM 317 CB LEU A 17 -0.100 -16.778 -8.906 1.00 74.20 C ATOM 318 CG LEU A 17 1.032 -17.656 -8.372 1.00 2.31 C ATOM 319 CD1 LEU A 17 1.123 -18.950 -9.164 1.00 64.54 C ATOM 320 CD2 LEU A 17 2.355 -16.905 -8.418 1.00 63.53 C ATOM 0 H LEU A 17 -2.170 -15.509 -9.561 1.00 71.15 H new ATOM 0 HA LEU A 17 -1.627 -18.290 -8.928 1.00 71.33 H new ATOM 0 HB2 LEU A 17 0.010 -16.696 -9.987 1.00 74.20 H new ATOM 0 HB3 LEU A 17 0.020 -15.775 -8.496 1.00 74.20 H new ATOM 0 HG LEU A 17 0.814 -17.905 -7.333 1.00 2.31 H new ATOM 0 HD11 LEU A 17 1.934 -19.562 -8.769 1.00 64.54 H new ATOM 0 HD12 LEU A 17 0.183 -19.495 -9.079 1.00 64.54 H new ATOM 0 HD13 LEU A 17 1.317 -18.722 -10.212 1.00 64.54 H new ATOM 0 HD21 LEU A 17 3.150 -17.545 -8.034 1.00 63.53 H new ATOM 0 HD22 LEU A 17 2.579 -16.626 -9.447 1.00 63.53 H new ATOM 0 HD23 LEU A 17 2.285 -16.006 -7.805 1.00 63.53 H new ATOM 332 N THR A 18 -2.252 -16.045 -6.631 1.00 32.02 N ATOM 333 CA THR A 18 -2.542 -15.857 -5.215 1.00 22.41 C ATOM 334 C THR A 18 -3.654 -16.791 -4.753 1.00 34.23 C ATOM 335 O THR A 18 -3.585 -17.366 -3.666 1.00 12.55 O ATOM 336 CB THR A 18 -2.949 -14.403 -4.913 1.00 13.12 C ATOM 337 OG1 THR A 18 -4.268 -14.150 -5.411 1.00 3.01 O ATOM 338 CG2 THR A 18 -1.968 -13.425 -5.541 1.00 11.53 C ATOM 0 H THR A 18 -2.442 -15.229 -7.212 1.00 32.02 H new ATOM 0 HA THR A 18 -1.626 -16.090 -4.671 1.00 22.41 H new ATOM 0 HB THR A 18 -2.936 -14.262 -3.832 1.00 13.12 H new ATOM 0 HG1 THR A 18 -4.369 -14.562 -6.294 1.00 3.01 H new ATOM 0 HG21 THR A 18 -2.276 -12.404 -5.314 1.00 11.53 H new ATOM 0 HG22 THR A 18 -0.971 -13.601 -5.138 1.00 11.53 H new ATOM 0 HG23 THR A 18 -1.953 -13.568 -6.622 1.00 11.53 H new ATOM 346 N HIS A 19 -4.680 -16.940 -5.585 1.00 51.22 N ATOM 347 CA HIS A 19 -5.808 -17.806 -5.262 1.00 20.22 C ATOM 348 C HIS A 19 -5.351 -19.252 -5.092 1.00 32.02 C ATOM 349 O HIS A 19 -6.059 -20.072 -4.507 1.00 72.11 O ATOM 350 CB HIS A 19 -6.874 -17.721 -6.355 1.00 3.12 C ATOM 351 CG HIS A 19 -8.205 -18.266 -5.937 1.00 63.24 C ATOM 352 ND1 HIS A 19 -8.892 -19.214 -6.666 1.00 24.42 N ATOM 353 CD2 HIS A 19 -8.975 -17.992 -4.858 1.00 62.34 C ATOM 354 CE1 HIS A 19 -10.027 -19.499 -6.054 1.00 13.21 C ATOM 355 NE2 HIS A 19 -10.102 -18.771 -4.954 1.00 42.02 N ATOM 0 H HIS A 19 -4.753 -16.472 -6.488 1.00 51.22 H new ATOM 0 HA HIS A 19 -6.237 -17.465 -4.320 1.00 20.22 H new ATOM 0 HB2 HIS A 19 -6.994 -16.680 -6.653 1.00 3.12 H new ATOM 0 HB3 HIS A 19 -6.527 -18.266 -7.233 1.00 3.12 H new ATOM 0 HD1 HIS A 19 -8.573 -19.630 -7.541 1.00 24.42 H new ATOM 0 HD2 HIS A 19 -8.746 -17.291 -4.069 1.00 62.34 H new ATOM 0 HE1 HIS A 19 -10.768 -20.207 -6.395 1.00 13.21 H new ATOM 363 N ARG A 20 -4.165 -19.557 -5.607 1.00 61.13 N ATOM 364 CA ARG A 20 -3.615 -20.904 -5.514 1.00 70.22 C ATOM 365 C ARG A 20 -2.453 -20.950 -4.526 1.00 34.21 C ATOM 366 O ARG A 20 -2.045 -22.024 -4.081 1.00 2.41 O ATOM 367 CB ARG A 20 -3.148 -21.383 -6.890 1.00 24.43 C ATOM 368 CG ARG A 20 -4.157 -21.131 -7.998 1.00 3.10 C ATOM 369 CD ARG A 20 -5.417 -21.958 -7.802 1.00 75.35 C ATOM 370 NE ARG A 20 -5.792 -22.680 -9.016 1.00 20.14 N ATOM 371 CZ ARG A 20 -6.322 -22.096 -10.085 1.00 5.25 C ATOM 372 NH1 ARG A 20 -6.537 -20.788 -10.090 1.00 53.44 N ATOM 373 NH2 ARG A 20 -6.636 -22.820 -11.151 1.00 21.32 N ATOM 0 H ARG A 20 -3.566 -18.890 -6.093 1.00 61.13 H new ATOM 0 HA ARG A 20 -4.402 -21.567 -5.154 1.00 70.22 H new ATOM 0 HB2 ARG A 20 -2.213 -20.883 -7.141 1.00 24.43 H new ATOM 0 HB3 ARG A 20 -2.935 -22.451 -6.840 1.00 24.43 H new ATOM 0 HG2 ARG A 20 -4.415 -20.072 -8.022 1.00 3.10 H new ATOM 0 HG3 ARG A 20 -3.709 -21.372 -8.962 1.00 3.10 H new ATOM 0 HD2 ARG A 20 -5.261 -22.669 -6.991 1.00 75.35 H new ATOM 0 HD3 ARG A 20 -6.236 -21.305 -7.501 1.00 75.35 H new ATOM 0 HE ARG A 20 -5.638 -23.688 -9.044 1.00 20.14 H new ATOM 0 HH11 ARG A 20 -6.295 -20.228 -9.272 1.00 53.44 H new ATOM 0 HH12 ARG A 20 -6.944 -20.341 -10.912 1.00 53.44 H new ATOM 0 HH21 ARG A 20 -6.471 -23.827 -11.151 1.00 21.32 H new ATOM 0 HH22 ARG A 20 -7.043 -22.370 -11.971 1.00 21.32 H new ATOM 387 N LEU A 21 -1.925 -19.779 -4.187 1.00 32.30 N ATOM 388 CA LEU A 21 -0.810 -19.685 -3.251 1.00 62.24 C ATOM 389 C LEU A 21 -1.247 -19.025 -1.948 1.00 2.32 C ATOM 390 O LEU A 21 -1.412 -19.692 -0.926 1.00 70.05 O ATOM 391 CB LEU A 21 0.341 -18.894 -3.877 1.00 35.13 C ATOM 392 CG LEU A 21 1.319 -19.697 -4.734 1.00 61.24 C ATOM 393 CD1 LEU A 21 2.359 -18.780 -5.358 1.00 44.20 C ATOM 394 CD2 LEU A 21 1.991 -20.781 -3.904 1.00 74.30 C ATOM 0 H LEU A 21 -2.251 -18.882 -4.546 1.00 32.30 H new ATOM 0 HA LEU A 21 -0.469 -20.696 -3.027 1.00 62.24 H new ATOM 0 HB2 LEU A 21 -0.083 -18.100 -4.492 1.00 35.13 H new ATOM 0 HB3 LEU A 21 0.902 -18.412 -3.076 1.00 35.13 H new ATOM 0 HG LEU A 21 0.759 -20.177 -5.536 1.00 61.24 H new ATOM 0 HD11 LEU A 21 3.047 -19.369 -5.965 1.00 44.20 H new ATOM 0 HD12 LEU A 21 1.862 -18.041 -5.987 1.00 44.20 H new ATOM 0 HD13 LEU A 21 2.915 -18.271 -4.570 1.00 44.20 H new ATOM 0 HD21 LEU A 21 2.684 -21.342 -4.531 1.00 74.30 H new ATOM 0 HD22 LEU A 21 2.538 -20.322 -3.080 1.00 74.30 H new ATOM 0 HD23 LEU A 21 1.234 -21.456 -3.506 1.00 74.30 H new ATOM 406 N PHE A 22 -1.434 -17.710 -1.991 1.00 14.23 N ATOM 407 CA PHE A 22 -1.854 -16.959 -0.813 1.00 42.42 C ATOM 408 C PHE A 22 -3.101 -17.577 -0.189 1.00 73.33 C ATOM 409 O PHE A 22 -3.245 -17.613 1.033 1.00 44.10 O ATOM 410 CB PHE A 22 -2.125 -15.499 -1.183 1.00 52.02 C ATOM 411 CG PHE A 22 -0.884 -14.655 -1.244 1.00 31.21 C ATOM 412 CD1 PHE A 22 -0.265 -14.226 -0.081 1.00 40.32 C ATOM 413 CD2 PHE A 22 -0.337 -14.291 -2.464 1.00 20.13 C ATOM 414 CE1 PHE A 22 0.878 -13.449 -0.133 1.00 75.44 C ATOM 415 CE2 PHE A 22 0.805 -13.515 -2.522 1.00 64.41 C ATOM 416 CZ PHE A 22 1.413 -13.093 -1.356 1.00 33.03 C ATOM 0 H PHE A 22 -1.302 -17.142 -2.828 1.00 14.23 H new ATOM 0 HA PHE A 22 -1.047 -16.998 -0.082 1.00 42.42 H new ATOM 0 HB2 PHE A 22 -2.626 -15.465 -2.151 1.00 52.02 H new ATOM 0 HB3 PHE A 22 -2.811 -15.069 -0.453 1.00 52.02 H new ATOM 0 HD1 PHE A 22 -0.680 -14.502 0.877 1.00 40.32 H new ATOM 0 HD2 PHE A 22 -0.808 -14.617 -3.379 1.00 20.13 H new ATOM 0 HE1 PHE A 22 1.351 -13.121 0.781 1.00 75.44 H new ATOM 0 HE2 PHE A 22 1.222 -13.239 -3.479 1.00 64.41 H new ATOM 0 HZ PHE A 22 2.305 -12.486 -1.400 1.00 33.03 H new ATOM 426 N ARG A 23 -4.001 -18.063 -1.038 1.00 14.10 N ATOM 427 CA ARG A 23 -5.238 -18.679 -0.571 1.00 3.50 C ATOM 428 C ARG A 23 -4.943 -19.850 0.361 1.00 33.30 C ATOM 429 O ARG A 23 -5.728 -20.154 1.259 1.00 13.05 O ATOM 430 CB ARG A 23 -6.075 -19.156 -1.759 1.00 12.21 C ATOM 431 CG ARG A 23 -7.439 -19.699 -1.364 1.00 24.13 C ATOM 432 CD ARG A 23 -8.331 -18.606 -0.798 1.00 12.15 C ATOM 433 NE ARG A 23 -9.575 -18.470 -1.551 1.00 1.22 N ATOM 434 CZ ARG A 23 -10.504 -17.561 -1.277 1.00 40.34 C ATOM 435 NH1 ARG A 23 -10.330 -16.711 -0.274 1.00 73.51 N ATOM 436 NH2 ARG A 23 -11.609 -17.499 -2.009 1.00 35.33 N ATOM 0 H ARG A 23 -3.897 -18.042 -2.052 1.00 14.10 H new ATOM 0 HA ARG A 23 -5.802 -17.929 -0.016 1.00 3.50 H new ATOM 0 HB2 ARG A 23 -6.211 -18.327 -2.453 1.00 12.21 H new ATOM 0 HB3 ARG A 23 -5.525 -19.932 -2.292 1.00 12.21 H new ATOM 0 HG2 ARG A 23 -7.919 -20.148 -2.234 1.00 24.13 H new ATOM 0 HG3 ARG A 23 -7.317 -20.490 -0.624 1.00 24.13 H new ATOM 0 HD2 ARG A 23 -8.561 -18.829 0.244 1.00 12.15 H new ATOM 0 HD3 ARG A 23 -7.794 -17.657 -0.810 1.00 12.15 H new ATOM 0 HE ARG A 23 -9.739 -19.108 -2.330 1.00 1.22 H new ATOM 0 HH11 ARG A 23 -9.481 -16.754 0.290 1.00 73.51 H new ATOM 0 HH12 ARG A 23 -11.045 -16.014 -0.066 1.00 73.51 H new ATOM 0 HH21 ARG A 23 -11.745 -18.150 -2.783 1.00 35.33 H new ATOM 0 HH22 ARG A 23 -12.322 -16.801 -1.798 1.00 35.33 H new ATOM 450 N ARG A 24 -3.808 -20.505 0.140 1.00 1.40 N ATOM 451 CA ARG A 24 -3.411 -21.644 0.959 1.00 42.23 C ATOM 452 C ARG A 24 -2.762 -21.179 2.259 1.00 12.02 C ATOM 453 O ARG A 24 -1.878 -21.847 2.797 1.00 55.43 O ATOM 454 CB ARG A 24 -2.443 -22.542 0.186 1.00 42.41 C ATOM 455 CG ARG A 24 -3.048 -23.154 -1.067 1.00 0.23 C ATOM 456 CD ARG A 24 -4.276 -23.990 -0.741 1.00 2.31 C ATOM 457 NE ARG A 24 -4.161 -25.353 -1.252 1.00 31.13 N ATOM 458 CZ ARG A 24 -4.954 -26.349 -0.873 1.00 31.03 C ATOM 459 NH1 ARG A 24 -5.915 -26.135 0.016 1.00 43.33 N ATOM 460 NH2 ARG A 24 -4.787 -27.563 -1.383 1.00 14.51 N ATOM 0 H ARG A 24 -3.147 -20.266 -0.599 1.00 1.40 H new ATOM 0 HA ARG A 24 -4.308 -22.213 1.204 1.00 42.23 H new ATOM 0 HB2 ARG A 24 -1.564 -21.960 -0.092 1.00 42.41 H new ATOM 0 HB3 ARG A 24 -2.101 -23.342 0.842 1.00 42.41 H new ATOM 0 HG2 ARG A 24 -3.320 -22.362 -1.765 1.00 0.23 H new ATOM 0 HG3 ARG A 24 -2.304 -23.776 -1.565 1.00 0.23 H new ATOM 0 HD2 ARG A 24 -4.419 -24.019 0.339 1.00 2.31 H new ATOM 0 HD3 ARG A 24 -5.161 -23.516 -1.167 1.00 2.31 H new ATOM 0 HE ARG A 24 -3.432 -25.551 -1.937 1.00 31.13 H new ATOM 0 HH11 ARG A 24 -6.047 -25.204 0.411 1.00 43.33 H new ATOM 0 HH12 ARG A 24 -6.522 -26.902 0.305 1.00 43.33 H new ATOM 0 HH21 ARG A 24 -4.049 -27.732 -2.067 1.00 14.51 H new ATOM 0 HH22 ARG A 24 -5.397 -28.327 -1.091 1.00 14.51 H new TER 474 ARG A 24