USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 235 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+ -100:sc= 0.0414 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 165:sc= 1.06 (180deg=1.03) USER MOD Single : A 5 LYS NZ :NH3+ 154:sc= 1.1 (180deg=0.843) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 5.976 -10.887 0.371 1.00 0.00 N ATOM 2 CA ALA A 1 5.336 -10.173 -0.757 1.00 0.00 C ATOM 3 C ALA A 1 5.190 -8.702 -0.413 1.00 0.00 C ATOM 4 O ALA A 1 4.950 -8.362 0.742 1.00 0.00 O ATOM 5 CB ALA A 1 3.979 -10.783 -1.075 1.00 0.00 C ATOM 0 H1 ALA A 1 6.986 -11.025 0.166 1.00 0.00 H new ATOM 0 H2 ALA A 1 5.872 -10.326 1.241 1.00 0.00 H new ATOM 0 H3 ALA A 1 5.520 -11.813 0.500 1.00 0.00 H new ATOM 0 HA ALA A 1 5.966 -10.271 -1.641 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.524 -10.245 -1.907 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.106 -11.831 -1.347 1.00 0.00 H new ATOM 0 HB3 ALA A 1 3.333 -10.711 -0.200 1.00 0.00 H new ATOM 13 N CYS A 2 5.352 -7.842 -1.405 1.00 0.00 N ATOM 14 CA CYS A 2 5.248 -6.408 -1.199 1.00 0.00 C ATOM 15 C CYS A 2 4.763 -5.734 -2.477 1.00 0.00 C ATOM 16 O CYS A 2 5.221 -6.058 -3.571 1.00 0.00 O ATOM 17 CB CYS A 2 6.598 -5.840 -0.763 1.00 0.00 C ATOM 18 SG CYS A 2 7.947 -6.011 -1.971 1.00 0.00 S ATOM 0 H CYS A 2 5.557 -8.115 -2.366 1.00 0.00 H new ATOM 0 HA CYS A 2 4.524 -6.211 -0.409 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.470 -4.782 -0.534 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.898 -6.332 0.162 1.00 0.00 H new ATOM 23 N SER A 3 3.816 -4.820 -2.332 1.00 0.00 N ATOM 24 CA SER A 3 3.252 -4.115 -3.472 1.00 0.00 C ATOM 25 C SER A 3 4.206 -3.039 -3.987 1.00 0.00 C ATOM 26 O SER A 3 4.935 -2.419 -3.209 1.00 0.00 O ATOM 27 CB SER A 3 1.915 -3.485 -3.078 1.00 0.00 C ATOM 28 OG SER A 3 1.036 -4.457 -2.532 1.00 0.00 O ATOM 0 H SER A 3 3.421 -4.548 -1.432 1.00 0.00 H new ATOM 0 HA SER A 3 3.094 -4.835 -4.275 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.083 -2.692 -2.350 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.455 -3.023 -3.952 1.00 0.00 H new ATOM 0 HG SER A 3 0.189 -4.030 -2.286 1.00 0.00 H new ATOM 34 N LYS A 4 4.183 -2.816 -5.298 1.00 0.00 N ATOM 35 CA LYS A 4 5.020 -1.800 -5.925 1.00 0.00 C ATOM 36 C LYS A 4 4.561 -0.422 -5.461 1.00 0.00 C ATOM 37 O LYS A 4 3.381 -0.230 -5.168 1.00 0.00 O ATOM 38 CB LYS A 4 4.927 -1.895 -7.451 1.00 0.00 C ATOM 39 CG LYS A 4 5.321 -3.253 -8.016 1.00 0.00 C ATOM 40 CD LYS A 4 4.512 -3.592 -9.263 1.00 0.00 C ATOM 41 CE LYS A 4 4.671 -2.541 -10.353 1.00 0.00 C ATOM 42 NZ LYS A 4 3.690 -2.738 -11.456 1.00 0.00 N ATOM 0 H LYS A 4 3.589 -3.329 -5.950 1.00 0.00 H new ATOM 0 HA LYS A 4 6.058 -1.961 -5.634 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.905 -1.669 -7.756 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.568 -1.131 -7.891 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.384 -3.254 -8.258 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.166 -4.022 -7.260 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.828 -4.562 -9.647 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.459 -3.682 -8.998 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.540 -1.548 -9.923 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.683 -2.584 -10.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.651 -1.880 -12.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.984 -3.545 -12.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.749 -2.926 -11.054 1.00 0.00 H new ATOM 56 N LYS A 5 5.486 0.524 -5.368 1.00 0.00 N ATOM 57 CA LYS A 5 5.149 1.867 -4.904 1.00 0.00 C ATOM 58 C LYS A 5 3.968 2.463 -5.658 1.00 0.00 C ATOM 59 O LYS A 5 2.911 2.684 -5.094 1.00 0.00 O ATOM 60 CB LYS A 5 6.360 2.807 -5.002 1.00 0.00 C ATOM 61 CG LYS A 5 5.994 4.272 -4.804 1.00 0.00 C ATOM 62 CD LYS A 5 7.167 5.104 -4.326 1.00 0.00 C ATOM 63 CE LYS A 5 6.798 6.578 -4.267 1.00 0.00 C ATOM 64 NZ LYS A 5 7.608 7.313 -3.260 1.00 0.00 N ATOM 0 H LYS A 5 6.469 0.390 -5.605 1.00 0.00 H new ATOM 0 HA LYS A 5 4.859 1.767 -3.858 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.098 2.518 -4.254 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.830 2.684 -5.978 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.622 4.680 -5.744 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.182 4.346 -4.081 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.481 4.764 -3.339 1.00 0.00 H new ATOM 0 HD3 LYS A 5 8.015 4.964 -4.997 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.944 7.028 -5.249 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.740 6.678 -4.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.669 8.316 -3.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.158 7.231 -2.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.565 6.907 -3.220 1.00 0.00 H new ATOM 78 N TRP A 6 4.137 2.718 -6.926 1.00 0.00 N ATOM 79 CA TRP A 6 3.065 3.301 -7.710 1.00 0.00 C ATOM 80 C TRP A 6 2.066 2.236 -8.143 1.00 0.00 C ATOM 81 O TRP A 6 1.408 2.363 -9.173 1.00 0.00 O ATOM 82 CB TRP A 6 3.648 4.050 -8.909 1.00 0.00 C ATOM 83 CG TRP A 6 4.856 4.880 -8.559 1.00 0.00 C ATOM 84 CD1 TRP A 6 6.148 4.445 -8.468 1.00 0.00 C ATOM 85 CD2 TRP A 6 4.884 6.274 -8.221 1.00 0.00 C ATOM 86 NE1 TRP A 6 6.980 5.486 -8.137 1.00 0.00 N ATOM 87 CE2 TRP A 6 6.228 6.619 -7.976 1.00 0.00 C ATOM 88 CE3 TRP A 6 3.909 7.267 -8.115 1.00 0.00 C ATOM 89 CZ2 TRP A 6 6.616 7.912 -7.634 1.00 0.00 C ATOM 90 CZ3 TRP A 6 4.294 8.549 -7.770 1.00 0.00 C ATOM 91 CH2 TRP A 6 5.639 8.862 -7.536 1.00 0.00 C ATOM 0 H TRP A 6 4.997 2.536 -7.443 1.00 0.00 H new ATOM 0 HA TRP A 6 2.522 4.016 -7.093 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.921 3.331 -9.681 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.881 4.697 -9.333 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.469 3.427 -8.633 1.00 0.00 H new ATOM 0 HE1 TRP A 6 7.992 5.425 -8.029 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.870 7.037 -8.300 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.653 8.155 -7.453 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.545 9.322 -7.679 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.909 9.874 -7.273 1.00 0.00 H new ATOM 102 N GLU A 7 1.946 1.199 -7.326 1.00 0.00 N ATOM 103 CA GLU A 7 1.008 0.120 -7.588 1.00 0.00 C ATOM 104 C GLU A 7 -0.109 0.176 -6.557 1.00 0.00 C ATOM 105 O GLU A 7 0.124 0.573 -5.411 1.00 0.00 O ATOM 106 CB GLU A 7 1.708 -1.238 -7.523 1.00 0.00 C ATOM 107 CG GLU A 7 0.843 -2.403 -7.966 1.00 0.00 C ATOM 108 CD GLU A 7 0.518 -2.345 -9.441 1.00 0.00 C ATOM 109 OE1 GLU A 7 1.456 -2.481 -10.258 1.00 0.00 O ATOM 110 OE2 GLU A 7 -0.660 -2.152 -9.782 1.00 0.00 O ATOM 0 H GLU A 7 2.491 1.083 -6.471 1.00 0.00 H new ATOM 0 HA GLU A 7 0.598 0.241 -8.590 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.601 -1.205 -8.147 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.040 -1.415 -6.500 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.356 -3.339 -7.745 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.083 -2.405 -7.391 1.00 0.00 H new ATOM 117 N TYR A 8 -1.310 -0.215 -6.952 1.00 0.00 N ATOM 118 CA TYR A 8 -2.439 -0.204 -6.038 1.00 0.00 C ATOM 119 C TYR A 8 -2.218 -1.207 -4.910 1.00 0.00 C ATOM 120 O TYR A 8 -2.202 -2.420 -5.133 1.00 0.00 O ATOM 121 CB TYR A 8 -3.744 -0.531 -6.777 1.00 0.00 C ATOM 122 CG TYR A 8 -4.912 -0.812 -5.851 1.00 0.00 C ATOM 123 CD1 TYR A 8 -5.314 0.119 -4.900 1.00 0.00 C ATOM 124 CD2 TYR A 8 -5.599 -2.018 -5.916 1.00 0.00 C ATOM 125 CE1 TYR A 8 -6.366 -0.143 -4.043 1.00 0.00 C ATOM 126 CE2 TYR A 8 -6.654 -2.285 -5.065 1.00 0.00 C ATOM 127 CZ TYR A 8 -7.033 -1.345 -4.129 1.00 0.00 C ATOM 128 OH TYR A 8 -8.078 -1.610 -3.274 1.00 0.00 O ATOM 0 H TYR A 8 -1.527 -0.542 -7.894 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.521 0.797 -5.615 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.001 0.303 -7.430 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.582 -1.398 -7.417 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.795 1.064 -4.830 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.303 -2.759 -6.644 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.664 0.591 -3.309 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.180 -3.226 -5.132 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.441 -2.500 -3.467 1.00 0.00 H new ATOM 138 N CYS A 9 -2.063 -0.702 -3.700 1.00 0.00 N ATOM 139 CA CYS A 9 -1.870 -1.564 -2.554 1.00 0.00 C ATOM 140 C CYS A 9 -3.219 -2.069 -2.060 1.00 0.00 C ATOM 141 O CYS A 9 -4.075 -1.289 -1.643 1.00 0.00 O ATOM 142 CB CYS A 9 -1.110 -0.829 -1.446 1.00 0.00 C ATOM 143 SG CYS A 9 -1.605 0.908 -1.209 1.00 0.00 S ATOM 0 H CYS A 9 -2.067 0.296 -3.488 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.267 -2.422 -2.849 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.254 -1.365 -0.508 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.044 -0.862 -1.672 1.00 0.00 H new ATOM 148 N ILE A 10 -3.410 -3.377 -2.139 1.00 0.00 N ATOM 149 CA ILE A 10 -4.660 -3.995 -1.724 1.00 0.00 C ATOM 150 C ILE A 10 -4.825 -3.902 -0.210 1.00 0.00 C ATOM 151 O ILE A 10 -3.907 -4.227 0.545 1.00 0.00 O ATOM 152 CB ILE A 10 -4.725 -5.474 -2.164 1.00 0.00 C ATOM 153 CG1 ILE A 10 -4.302 -5.611 -3.631 1.00 0.00 C ATOM 154 CG2 ILE A 10 -6.131 -6.025 -1.966 1.00 0.00 C ATOM 155 CD1 ILE A 10 -4.232 -7.044 -4.116 1.00 0.00 C ATOM 0 H ILE A 10 -2.712 -4.034 -2.488 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.473 -3.454 -2.208 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.036 -6.051 -1.547 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.006 -5.060 -4.255 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.326 -5.145 -3.763 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.161 -7.068 -2.281 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.404 -5.956 -0.913 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.836 -5.446 -2.562 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.926 -7.060 -5.162 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.507 -7.596 -3.518 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.213 -7.510 -4.018 1.00 0.00 H new ATOM 167 N VAL A 11 -5.991 -3.448 0.226 1.00 0.00 N ATOM 168 CA VAL A 11 -6.271 -3.300 1.650 1.00 0.00 C ATOM 169 C VAL A 11 -7.561 -4.022 2.059 1.00 0.00 C ATOM 170 O VAL A 11 -8.549 -3.389 2.428 1.00 0.00 O ATOM 171 CB VAL A 11 -6.354 -1.809 2.055 1.00 0.00 C ATOM 172 CG1 VAL A 11 -4.962 -1.200 2.139 1.00 0.00 C ATOM 173 CG2 VAL A 11 -7.213 -1.022 1.071 1.00 0.00 C ATOM 0 H VAL A 11 -6.760 -3.175 -0.385 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.439 -3.763 2.180 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.822 -1.754 3.038 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -5.040 -0.151 2.425 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.375 -1.736 2.884 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.473 -1.276 1.168 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -7.255 0.023 1.379 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -6.778 -1.089 0.074 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -8.221 -1.436 1.056 1.00 0.00 H new ATOM 183 N PRO A 12 -7.568 -5.368 2.007 1.00 0.00 N ATOM 184 CA PRO A 12 -8.739 -6.166 2.384 1.00 0.00 C ATOM 185 C PRO A 12 -9.107 -5.983 3.854 1.00 0.00 C ATOM 186 O PRO A 12 -8.235 -5.760 4.701 1.00 0.00 O ATOM 187 CB PRO A 12 -8.307 -7.614 2.118 1.00 0.00 C ATOM 188 CG PRO A 12 -7.125 -7.507 1.219 1.00 0.00 C ATOM 189 CD PRO A 12 -6.447 -6.222 1.592 1.00 0.00 C ATOM 0 HA PRO A 12 -9.625 -5.871 1.822 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.052 -8.126 3.046 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.109 -8.185 1.649 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.455 -8.356 1.351 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.429 -7.500 0.172 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.727 -6.364 2.398 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.903 -5.793 0.751 1.00 0.00 H new ATOM 197 N ILE A 13 -10.399 -6.070 4.143 1.00 0.00 N ATOM 198 CA ILE A 13 -10.899 -5.910 5.503 1.00 0.00 C ATOM 199 C ILE A 13 -10.230 -6.908 6.444 1.00 0.00 C ATOM 200 O ILE A 13 -10.371 -8.118 6.276 1.00 0.00 O ATOM 201 CB ILE A 13 -12.434 -6.095 5.556 1.00 0.00 C ATOM 202 CG1 ILE A 13 -13.125 -5.127 4.588 1.00 0.00 C ATOM 203 CG2 ILE A 13 -12.955 -5.894 6.974 1.00 0.00 C ATOM 204 CD1 ILE A 13 -12.840 -3.665 4.871 1.00 0.00 C ATOM 0 H ILE A 13 -11.124 -6.252 3.449 1.00 0.00 H new ATOM 0 HA ILE A 13 -10.657 -4.898 5.826 1.00 0.00 H new ATOM 0 HB ILE A 13 -12.665 -7.115 5.250 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -12.808 -5.358 3.571 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -14.202 -5.292 4.632 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -14.037 -6.029 6.987 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -12.491 -6.622 7.639 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -12.711 -4.887 7.312 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -13.364 -3.045 4.144 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -13.183 -3.415 5.875 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -11.768 -3.482 4.798 1.00 0.00 H new ATOM 216 N LEU A 14 -9.496 -6.375 7.421 1.00 0.00 N ATOM 217 CA LEU A 14 -8.777 -7.183 8.410 1.00 0.00 C ATOM 218 C LEU A 14 -7.749 -8.101 7.747 1.00 0.00 C ATOM 219 O LEU A 14 -7.472 -9.194 8.240 1.00 0.00 O ATOM 220 CB LEU A 14 -9.750 -8.008 9.269 1.00 0.00 C ATOM 221 CG LEU A 14 -10.318 -7.293 10.503 1.00 0.00 C ATOM 222 CD1 LEU A 14 -11.161 -6.091 10.106 1.00 0.00 C ATOM 223 CD2 LEU A 14 -11.137 -8.262 11.342 1.00 0.00 C ATOM 0 H LEU A 14 -9.382 -5.370 7.550 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.243 -6.490 9.061 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -10.582 -8.325 8.640 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.238 -8.912 9.599 1.00 0.00 H new ATOM 0 HG LEU A 14 -9.480 -6.931 11.098 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -11.549 -5.607 11.002 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -10.547 -5.384 9.548 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -11.993 -6.420 9.483 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.534 -7.742 12.214 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -11.962 -8.653 10.746 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -10.503 -9.086 11.668 1.00 0.00 H new ATOM 235 N GLY A 15 -7.178 -7.648 6.638 1.00 0.00 N ATOM 236 CA GLY A 15 -6.186 -8.442 5.941 1.00 0.00 C ATOM 237 C GLY A 15 -5.469 -7.645 4.874 1.00 0.00 C ATOM 238 O GLY A 15 -5.228 -8.140 3.775 1.00 0.00 O ATOM 0 H GLY A 15 -7.384 -6.746 6.209 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.459 -8.824 6.658 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.669 -9.306 5.485 1.00 0.00 H new ATOM 242 N PHE A 16 -5.131 -6.406 5.203 1.00 0.00 N ATOM 243 CA PHE A 16 -4.436 -5.523 4.275 1.00 0.00 C ATOM 244 C PHE A 16 -2.993 -5.969 4.065 1.00 0.00 C ATOM 245 O PHE A 16 -2.357 -6.497 4.979 1.00 0.00 O ATOM 246 CB PHE A 16 -4.497 -4.069 4.767 1.00 0.00 C ATOM 247 CG PHE A 16 -4.113 -3.879 6.213 1.00 0.00 C ATOM 248 CD1 PHE A 16 -2.789 -3.964 6.618 1.00 0.00 C ATOM 249 CD2 PHE A 16 -5.083 -3.612 7.166 1.00 0.00 C ATOM 250 CE1 PHE A 16 -2.442 -3.788 7.944 1.00 0.00 C ATOM 251 CE2 PHE A 16 -4.743 -3.435 8.494 1.00 0.00 C ATOM 252 CZ PHE A 16 -3.421 -3.523 8.883 1.00 0.00 C ATOM 0 H PHE A 16 -5.328 -5.987 6.112 1.00 0.00 H new ATOM 0 HA PHE A 16 -4.942 -5.580 3.311 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.838 -3.461 4.147 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -5.509 -3.692 4.621 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -2.020 -4.170 5.888 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -6.118 -3.541 6.867 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -1.407 -3.857 8.246 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -5.510 -3.228 9.226 1.00 0.00 H new ATOM 0 HZ PHE A 16 -3.152 -3.385 9.920 1.00 0.00 H new ATOM 262 N VAL A 17 -2.485 -5.763 2.857 1.00 0.00 N ATOM 263 CA VAL A 17 -1.118 -6.144 2.535 1.00 0.00 C ATOM 264 C VAL A 17 -0.156 -5.039 2.977 1.00 0.00 C ATOM 265 O VAL A 17 -0.557 -4.081 3.639 1.00 0.00 O ATOM 266 CB VAL A 17 -0.940 -6.421 1.020 1.00 0.00 C ATOM 267 CG1 VAL A 17 0.208 -7.392 0.770 1.00 0.00 C ATOM 268 CG2 VAL A 17 -2.228 -6.956 0.408 1.00 0.00 C ATOM 0 H VAL A 17 -2.998 -5.335 2.086 1.00 0.00 H new ATOM 0 HA VAL A 17 -0.893 -7.067 3.070 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.697 -5.474 0.539 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.309 -7.568 -0.301 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.134 -6.968 1.157 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.002 -8.336 1.275 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.076 -7.142 -0.655 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.507 -7.886 0.903 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.024 -6.223 0.538 1.00 0.00 H new ATOM 278 N TYR A 18 1.105 -5.173 2.608 1.00 0.00 N ATOM 279 CA TYR A 18 2.115 -4.193 2.969 1.00 0.00 C ATOM 280 C TYR A 18 3.230 -4.177 1.930 1.00 0.00 C ATOM 281 O TYR A 18 3.626 -5.224 1.411 1.00 0.00 O ATOM 282 CB TYR A 18 2.686 -4.512 4.359 1.00 0.00 C ATOM 283 CG TYR A 18 3.741 -3.537 4.845 1.00 0.00 C ATOM 284 CD1 TYR A 18 3.531 -2.163 4.791 1.00 0.00 C ATOM 285 CD2 TYR A 18 4.947 -3.996 5.358 1.00 0.00 C ATOM 286 CE1 TYR A 18 4.496 -1.277 5.234 1.00 0.00 C ATOM 287 CE2 TYR A 18 5.916 -3.115 5.803 1.00 0.00 C ATOM 288 CZ TYR A 18 5.686 -1.758 5.738 1.00 0.00 C ATOM 289 OH TYR A 18 6.649 -0.879 6.182 1.00 0.00 O ATOM 0 H TYR A 18 1.456 -5.955 2.055 1.00 0.00 H new ATOM 0 HA TYR A 18 1.653 -3.206 2.998 1.00 0.00 H new ATOM 0 HB2 TYR A 18 1.867 -4.530 5.079 1.00 0.00 H new ATOM 0 HB3 TYR A 18 3.116 -5.513 4.340 1.00 0.00 H new ATOM 0 HD1 TYR A 18 2.600 -1.782 4.397 1.00 0.00 H new ATOM 0 HD2 TYR A 18 5.131 -5.059 5.410 1.00 0.00 H new ATOM 0 HE1 TYR A 18 4.318 -0.213 5.185 1.00 0.00 H new ATOM 0 HE2 TYR A 18 6.848 -3.489 6.200 1.00 0.00 H new ATOM 0 HH TYR A 18 7.425 -1.381 6.507 1.00 0.00 H new ATOM 299 N CYS A 19 3.725 -2.988 1.631 1.00 0.00 N ATOM 300 CA CYS A 19 4.798 -2.820 0.663 1.00 0.00 C ATOM 301 C CYS A 19 6.125 -3.276 1.241 1.00 0.00 C ATOM 302 O CYS A 19 6.220 -3.595 2.426 1.00 0.00 O ATOM 303 CB CYS A 19 4.899 -1.360 0.266 1.00 0.00 C ATOM 304 SG CYS A 19 3.504 -0.774 -0.744 1.00 0.00 S ATOM 0 H CYS A 19 3.398 -2.117 2.049 1.00 0.00 H new ATOM 0 HA CYS A 19 4.571 -3.430 -0.212 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.963 -0.752 1.168 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.825 -1.207 -0.288 1.00 0.00 H new ATOM 309 N CYS A 20 7.152 -3.294 0.404 1.00 0.00 N ATOM 310 CA CYS A 20 8.471 -3.695 0.851 1.00 0.00 C ATOM 311 C CYS A 20 9.005 -2.637 1.791 1.00 0.00 C ATOM 312 O CYS A 20 8.563 -1.488 1.739 1.00 0.00 O ATOM 313 CB CYS A 20 9.427 -3.895 -0.324 1.00 0.00 C ATOM 314 SG CYS A 20 9.607 -5.634 -0.863 1.00 0.00 S ATOM 0 H CYS A 20 7.095 -3.037 -0.581 1.00 0.00 H new ATOM 0 HA CYS A 20 8.393 -4.652 1.367 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.076 -3.300 -1.167 1.00 0.00 H new ATOM 0 HB3 CYS A 20 10.408 -3.509 -0.048 1.00 0.00 H new ATOM 319 N PRO A 21 9.944 -3.000 2.666 1.00 0.00 N ATOM 320 CA PRO A 21 10.512 -2.064 3.622 1.00 0.00 C ATOM 321 C PRO A 21 11.012 -0.808 2.943 1.00 0.00 C ATOM 322 O PRO A 21 11.954 -0.829 2.151 1.00 0.00 O ATOM 323 CB PRO A 21 11.651 -2.838 4.260 1.00 0.00 C ATOM 324 CG PRO A 21 11.256 -4.270 4.108 1.00 0.00 C ATOM 325 CD PRO A 21 10.516 -4.345 2.797 1.00 0.00 C ATOM 0 HA PRO A 21 9.779 -1.720 4.351 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.599 -2.632 3.763 1.00 0.00 H new ATOM 0 HB3 PRO A 21 11.776 -2.569 5.309 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.131 -4.920 4.103 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.624 -4.593 4.935 1.00 0.00 H new ATOM 0 HD2 PRO A 21 11.184 -4.582 1.969 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.743 -5.113 2.813 1.00 0.00 H new ATOM 333 N GLY A 22 10.336 0.272 3.250 1.00 0.00 N ATOM 334 CA GLY A 22 10.657 1.553 2.668 1.00 0.00 C ATOM 335 C GLY A 22 9.441 2.217 2.055 1.00 0.00 C ATOM 336 O GLY A 22 9.315 3.438 2.096 1.00 0.00 O ATOM 0 H GLY A 22 9.554 0.289 3.905 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.078 2.204 3.434 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.423 1.423 1.904 1.00 0.00 H new ATOM 340 N LEU A 23 8.545 1.414 1.483 1.00 0.00 N ATOM 341 CA LEU A 23 7.341 1.939 0.862 1.00 0.00 C ATOM 342 C LEU A 23 6.133 1.699 1.761 1.00 0.00 C ATOM 343 O LEU A 23 6.010 0.634 2.373 1.00 0.00 O ATOM 344 CB LEU A 23 7.128 1.271 -0.497 1.00 0.00 C ATOM 345 CG LEU A 23 8.319 1.347 -1.453 1.00 0.00 C ATOM 346 CD1 LEU A 23 8.047 0.532 -2.706 1.00 0.00 C ATOM 347 CD2 LEU A 23 8.625 2.794 -1.812 1.00 0.00 C ATOM 0 H LEU A 23 8.635 0.399 1.439 1.00 0.00 H new ATOM 0 HA LEU A 23 7.457 3.013 0.718 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.880 0.222 -0.334 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.266 1.731 -0.979 1.00 0.00 H new ATOM 0 HG LEU A 23 9.191 0.927 -0.951 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.905 0.597 -3.376 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.878 -0.510 -2.433 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.163 0.923 -3.210 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.475 2.828 -2.493 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.756 3.241 -2.295 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.863 3.351 -0.906 1.00 0.00 H new ATOM 359 N ILE A 24 5.246 2.677 1.840 1.00 0.00 N ATOM 360 CA ILE A 24 4.054 2.555 2.668 1.00 0.00 C ATOM 361 C ILE A 24 2.784 2.858 1.873 1.00 0.00 C ATOM 362 O ILE A 24 2.715 3.844 1.141 1.00 0.00 O ATOM 363 CB ILE A 24 4.116 3.482 3.904 1.00 0.00 C ATOM 364 CG1 ILE A 24 4.456 4.918 3.489 1.00 0.00 C ATOM 365 CG2 ILE A 24 5.131 2.954 4.910 1.00 0.00 C ATOM 366 CD1 ILE A 24 4.442 5.906 4.636 1.00 0.00 C ATOM 0 H ILE A 24 5.327 3.564 1.342 1.00 0.00 H new ATOM 0 HA ILE A 24 4.021 1.520 3.008 1.00 0.00 H new ATOM 0 HB ILE A 24 3.135 3.493 4.378 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.442 4.928 3.025 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.744 5.245 2.731 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.164 3.616 5.775 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.840 1.954 5.230 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.116 2.914 4.446 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.692 6.899 4.264 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.450 5.926 5.086 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.174 5.604 5.385 1.00 0.00 H new ATOM 378 N CYS A 25 1.784 1.992 2.020 1.00 0.00 N ATOM 379 CA CYS A 25 0.510 2.155 1.321 1.00 0.00 C ATOM 380 C CYS A 25 -0.192 3.437 1.769 1.00 0.00 C ATOM 381 O CYS A 25 -0.177 3.779 2.954 1.00 0.00 O ATOM 382 CB CYS A 25 -0.392 0.944 1.583 1.00 0.00 C ATOM 383 SG CYS A 25 -2.026 1.021 0.773 1.00 0.00 S ATOM 0 H CYS A 25 1.831 1.168 2.619 1.00 0.00 H new ATOM 0 HA CYS A 25 0.710 2.227 0.252 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.123 0.045 1.246 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.539 0.843 2.658 1.00 0.00 H new ATOM 388 N GLY A 26 -0.790 4.148 0.821 1.00 0.00 N ATOM 389 CA GLY A 26 -1.471 5.386 1.139 1.00 0.00 C ATOM 390 C GLY A 26 -2.764 5.570 0.358 1.00 0.00 C ATOM 391 O GLY A 26 -3.700 4.787 0.517 1.00 0.00 O ATOM 0 H GLY A 26 -0.815 3.887 -0.165 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.691 5.410 2.206 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.805 6.224 0.932 1.00 0.00 H new ATOM 395 N PRO A 27 -2.846 6.615 -0.486 1.00 0.00 N ATOM 396 CA PRO A 27 -4.042 6.925 -1.292 1.00 0.00 C ATOM 397 C PRO A 27 -4.278 5.930 -2.427 1.00 0.00 C ATOM 398 O PRO A 27 -4.233 6.292 -3.602 1.00 0.00 O ATOM 399 CB PRO A 27 -3.751 8.324 -1.861 1.00 0.00 C ATOM 400 CG PRO A 27 -2.550 8.817 -1.125 1.00 0.00 C ATOM 401 CD PRO A 27 -1.782 7.595 -0.718 1.00 0.00 C ATOM 0 HA PRO A 27 -4.947 6.873 -0.686 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.562 8.279 -2.934 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.601 8.991 -1.715 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.944 9.465 -1.758 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.840 9.403 -0.253 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -1.094 7.270 -1.498 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.188 7.769 0.179 1.00 0.00 H new ATOM 409 N PHE A 28 -4.511 4.677 -2.051 1.00 0.00 N ATOM 410 CA PHE A 28 -4.745 3.581 -2.994 1.00 0.00 C ATOM 411 C PHE A 28 -3.489 3.308 -3.819 1.00 0.00 C ATOM 412 O PHE A 28 -3.536 2.615 -4.832 1.00 0.00 O ATOM 413 CB PHE A 28 -5.969 3.848 -3.906 1.00 0.00 C ATOM 414 CG PHE A 28 -7.293 3.763 -3.193 1.00 0.00 C ATOM 415 CD1 PHE A 28 -7.552 4.533 -2.069 1.00 0.00 C ATOM 416 CD2 PHE A 28 -8.284 2.911 -3.656 1.00 0.00 C ATOM 417 CE1 PHE A 28 -8.769 4.454 -1.421 1.00 0.00 C ATOM 418 CE2 PHE A 28 -9.504 2.828 -3.012 1.00 0.00 C ATOM 419 CZ PHE A 28 -9.747 3.600 -1.893 1.00 0.00 C ATOM 0 H PHE A 28 -4.544 4.387 -1.074 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.976 2.689 -2.411 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.870 4.839 -4.350 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -5.962 3.130 -4.726 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -6.792 5.203 -1.696 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -8.100 2.305 -4.531 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -8.956 5.059 -0.546 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -10.267 2.160 -3.384 1.00 0.00 H new ATOM 0 HZ PHE A 28 -10.700 3.536 -1.388 1.00 0.00 H new ATOM 429 N VAL A 29 -2.359 3.829 -3.342 1.00 0.00 N ATOM 430 CA VAL A 29 -1.065 3.634 -3.979 1.00 0.00 C ATOM 431 C VAL A 29 -0.006 3.699 -2.901 1.00 0.00 C ATOM 432 O VAL A 29 -0.226 4.305 -1.851 1.00 0.00 O ATOM 433 CB VAL A 29 -0.733 4.690 -5.074 1.00 0.00 C ATOM 434 CG1 VAL A 29 -1.662 4.561 -6.272 1.00 0.00 C ATOM 435 CG2 VAL A 29 -0.789 6.101 -4.503 1.00 0.00 C ATOM 0 H VAL A 29 -2.320 4.401 -2.498 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.092 2.668 -4.484 1.00 0.00 H new ATOM 0 HB VAL A 29 0.283 4.497 -5.417 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.402 5.313 -7.017 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.558 3.567 -6.708 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.693 4.710 -5.951 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.553 6.820 -5.287 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.790 6.298 -4.118 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.064 6.195 -3.694 1.00 0.00 H new ATOM 445 N CYS A 30 1.123 3.082 -3.142 1.00 0.00 N ATOM 446 CA CYS A 30 2.200 3.082 -2.176 1.00 0.00 C ATOM 447 C CYS A 30 3.107 4.288 -2.414 1.00 0.00 C ATOM 448 O CYS A 30 3.190 4.805 -3.531 1.00 0.00 O ATOM 449 CB CYS A 30 2.995 1.782 -2.289 1.00 0.00 C ATOM 450 SG CYS A 30 3.737 1.236 -0.727 1.00 0.00 S ATOM 0 H CYS A 30 1.324 2.570 -4.001 1.00 0.00 H new ATOM 0 HA CYS A 30 1.786 3.151 -1.170 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.337 0.997 -2.661 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.785 1.914 -3.029 1.00 0.00 H new ATOM 455 N VAL A 31 3.782 4.744 -1.379 1.00 0.00 N ATOM 456 CA VAL A 31 4.674 5.883 -1.505 1.00 0.00 C ATOM 457 C VAL A 31 5.948 5.634 -0.717 1.00 0.00 C ATOM 458 O VAL A 31 5.940 4.724 0.134 1.00 0.00 O ATOM 459 CB VAL A 31 4.023 7.202 -1.019 1.00 0.00 C ATOM 460 CG1 VAL A 31 2.889 7.626 -1.941 1.00 0.00 C ATOM 461 CG2 VAL A 31 3.522 7.064 0.412 1.00 0.00 C ATOM 462 OXT VAL A 31 6.950 6.337 -0.977 1.00 0.00 O ATOM 0 H VAL A 31 3.732 4.345 -0.441 1.00 0.00 H new ATOM 0 HA VAL A 31 4.900 5.995 -2.566 1.00 0.00 H new ATOM 0 HB VAL A 31 4.788 7.978 -1.043 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.451 8.555 -1.575 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.277 7.780 -2.948 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.126 6.848 -1.961 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.069 8.003 0.731 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.780 6.267 0.462 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.358 6.823 1.069 1.00 0.00 H new TER 472 VAL A 31