USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 200 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 Set 1.1: A 9 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ -109:sc= 0.0581 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.472 X(o=-0.47,f=-0.006) USER MOD Single : A 8 SER OG : rot -12:sc= 0.0536 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.112 0.953 0.481 1.00 64.53 N ATOM 2 CA GLY A 1 0.818 1.610 -0.419 1.00 53.23 C ATOM 3 C GLY A 1 0.165 2.030 -1.721 1.00 51.13 C ATOM 4 O GLY A 1 -0.891 1.515 -2.088 1.00 42.24 O ATOM 0 H1 GLY A 1 -0.319 1.580 1.285 1.00 64.53 H new ATOM 0 H2 GLY A 1 -0.994 0.739 -0.027 1.00 64.53 H new ATOM 0 H3 GLY A 1 0.309 0.069 0.831 1.00 64.53 H new ATOM 0 HA2 GLY A 1 1.237 2.487 0.073 1.00 53.23 H new ATOM 0 HA3 GLY A 1 1.649 0.937 -0.633 1.00 53.23 H new ATOM 8 N ALA A 2 0.793 2.969 -2.421 1.00 4.45 N ATOM 9 CA ALA A 2 0.267 3.458 -3.689 1.00 1.00 C ATOM 10 C ALA A 2 1.195 4.500 -4.303 1.00 43.34 C ATOM 11 O ALA A 2 1.335 4.578 -5.524 1.00 71.00 O ATOM 12 CB ALA A 2 -1.126 4.038 -3.494 1.00 42.40 C ATOM 0 H ALA A 2 1.668 3.406 -2.131 1.00 4.45 H new ATOM 0 HA ALA A 2 0.204 2.615 -4.377 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.507 4.399 -4.449 1.00 42.40 H new ATOM 0 HB2 ALA A 2 -1.791 3.266 -3.107 1.00 42.40 H new ATOM 0 HB3 ALA A 2 -1.080 4.865 -2.785 1.00 42.40 H new ATOM 18 N TRP A 3 1.827 5.299 -3.451 1.00 15.22 N ATOM 19 CA TRP A 3 2.741 6.338 -3.911 1.00 63.20 C ATOM 20 C TRP A 3 3.777 5.764 -4.871 1.00 44.22 C ATOM 21 O TRP A 3 4.262 6.458 -5.765 1.00 52.43 O ATOM 22 CB TRP A 3 3.440 6.995 -2.720 1.00 24.12 C ATOM 23 CG TRP A 3 4.058 6.008 -1.775 1.00 52.43 C ATOM 24 CD1 TRP A 3 3.474 5.454 -0.673 1.00 32.45 C ATOM 25 CD2 TRP A 3 5.379 5.462 -1.850 1.00 1.22 C ATOM 26 NE1 TRP A 3 4.353 4.595 -0.057 1.00 14.21 N ATOM 27 CE2 TRP A 3 5.528 4.582 -0.760 1.00 41.10 C ATOM 28 CE3 TRP A 3 6.450 5.629 -2.732 1.00 0.12 C ATOM 29 CZ2 TRP A 3 6.705 3.874 -0.531 1.00 11.33 C ATOM 30 CZ3 TRP A 3 7.617 4.926 -2.503 1.00 4.13 C ATOM 31 CH2 TRP A 3 7.737 4.057 -1.410 1.00 63.01 C ATOM 0 H TRP A 3 1.723 5.247 -2.438 1.00 15.22 H new ATOM 0 HA TRP A 3 2.159 7.091 -4.442 1.00 63.20 H new ATOM 0 HB2 TRP A 3 4.214 7.668 -3.088 1.00 24.12 H new ATOM 0 HB3 TRP A 3 2.719 7.605 -2.176 1.00 24.12 H new ATOM 0 HD1 TRP A 3 2.469 5.660 -0.335 1.00 32.45 H new ATOM 0 HE1 TRP A 3 4.161 4.055 0.787 1.00 14.21 H new ATOM 0 HE3 TRP A 3 6.367 6.296 -3.578 1.00 0.12 H new ATOM 0 HZ2 TRP A 3 6.800 3.204 0.311 1.00 11.33 H new ATOM 0 HZ3 TRP A 3 8.451 5.048 -3.178 1.00 4.13 H new ATOM 0 HH2 TRP A 3 8.662 3.521 -1.259 1.00 63.01 H new ATOM 42 N LYS A 4 4.114 4.493 -4.681 1.00 71.14 N ATOM 43 CA LYS A 4 5.092 3.825 -5.532 1.00 31.44 C ATOM 44 C LYS A 4 4.651 3.849 -6.992 1.00 12.45 C ATOM 45 O LYS A 4 5.406 4.262 -7.871 1.00 30.23 O ATOM 46 CB LYS A 4 5.293 2.379 -5.073 1.00 63.50 C ATOM 47 CG LYS A 4 5.475 2.236 -3.572 1.00 12.23 C ATOM 48 CD LYS A 4 4.275 1.563 -2.926 1.00 62.24 C ATOM 49 CE LYS A 4 4.600 0.142 -2.493 1.00 22.41 C ATOM 50 NZ LYS A 4 4.455 -0.827 -3.615 1.00 22.25 N ATOM 0 H LYS A 4 3.724 3.904 -3.945 1.00 71.14 H new ATOM 0 HA LYS A 4 6.037 4.362 -5.448 1.00 31.44 H new ATOM 0 HB2 LYS A 4 4.434 1.785 -5.384 1.00 63.50 H new ATOM 0 HB3 LYS A 4 6.166 1.965 -5.577 1.00 63.50 H new ATOM 0 HG2 LYS A 4 6.374 1.654 -3.367 1.00 12.23 H new ATOM 0 HG3 LYS A 4 5.625 3.220 -3.127 1.00 12.23 H new ATOM 0 HD2 LYS A 4 3.953 2.143 -2.061 1.00 62.24 H new ATOM 0 HD3 LYS A 4 3.442 1.549 -3.629 1.00 62.24 H new ATOM 0 HE2 LYS A 4 5.620 0.103 -2.109 1.00 22.41 H new ATOM 0 HE3 LYS A 4 3.941 -0.148 -1.675 1.00 22.41 H new ATOM 0 HZ1 LYS A 4 4.685 -1.784 -3.279 1.00 22.25 H new ATOM 0 HZ2 LYS A 4 3.476 -0.809 -3.965 1.00 22.25 H new ATOM 0 HZ3 LYS A 4 5.103 -0.565 -4.386 1.00 22.25 H new ATOM 64 N ASN A 5 3.423 3.406 -7.242 1.00 11.34 N ATOM 65 CA ASN A 5 2.881 3.379 -8.595 1.00 63.14 C ATOM 66 C ASN A 5 2.646 4.794 -9.116 1.00 60.50 C ATOM 67 O ASN A 5 2.710 5.042 -10.320 1.00 44.21 O ATOM 68 CB ASN A 5 1.572 2.587 -8.627 1.00 42.43 C ATOM 69 CG ASN A 5 1.693 1.242 -7.937 1.00 51.33 C ATOM 70 OD1 ASN A 5 2.054 0.243 -8.559 1.00 41.34 O ATOM 71 ND2 ASN A 5 1.390 1.211 -6.645 1.00 12.32 N ATOM 0 H ASN A 5 2.785 3.061 -6.525 1.00 11.34 H new ATOM 0 HA ASN A 5 3.610 2.890 -9.242 1.00 63.14 H new ATOM 0 HB2 ASN A 5 0.786 3.170 -8.146 1.00 42.43 H new ATOM 0 HB3 ASN A 5 1.268 2.435 -9.663 1.00 42.43 H new ATOM 0 HD21 ASN A 5 1.452 0.334 -6.128 1.00 12.32 H new ATOM 0 HD22 ASN A 5 1.095 2.064 -6.170 1.00 12.32 H new ATOM 78 N PHE A 6 2.374 5.717 -8.200 1.00 54.44 N ATOM 79 CA PHE A 6 2.128 7.107 -8.566 1.00 44.55 C ATOM 80 C PHE A 6 3.407 7.771 -9.069 1.00 2.43 C ATOM 81 O PHE A 6 3.365 8.654 -9.926 1.00 64.43 O ATOM 82 CB PHE A 6 1.574 7.882 -7.369 1.00 5.21 C ATOM 83 CG PHE A 6 1.579 9.371 -7.564 1.00 51.44 C ATOM 84 CD1 PHE A 6 2.677 10.129 -7.190 1.00 50.22 C ATOM 85 CD2 PHE A 6 0.485 10.013 -8.123 1.00 5.53 C ATOM 86 CE1 PHE A 6 2.683 11.500 -7.368 1.00 62.23 C ATOM 87 CE2 PHE A 6 0.486 11.384 -8.304 1.00 21.23 C ATOM 88 CZ PHE A 6 1.587 12.128 -7.927 1.00 20.31 C ATOM 0 H PHE A 6 2.318 5.528 -7.199 1.00 54.44 H new ATOM 0 HA PHE A 6 1.392 7.120 -9.370 1.00 44.55 H new ATOM 0 HB2 PHE A 6 0.553 7.553 -7.174 1.00 5.21 H new ATOM 0 HB3 PHE A 6 2.162 7.638 -6.484 1.00 5.21 H new ATOM 0 HD1 PHE A 6 3.538 9.643 -6.755 1.00 50.22 H new ATOM 0 HD2 PHE A 6 -0.378 9.436 -8.421 1.00 5.53 H new ATOM 0 HE1 PHE A 6 3.544 12.080 -7.070 1.00 62.23 H new ATOM 0 HE2 PHE A 6 -0.373 11.872 -8.740 1.00 21.23 H new ATOM 0 HZ PHE A 6 1.591 13.199 -8.069 1.00 20.31 H new ATOM 98 N TRP A 7 4.541 7.341 -8.528 1.00 2.21 N ATOM 99 CA TRP A 7 5.833 7.894 -8.920 1.00 73.03 C ATOM 100 C TRP A 7 6.133 7.590 -10.384 1.00 12.50 C ATOM 101 O TRP A 7 6.437 8.492 -11.165 1.00 2.24 O ATOM 102 CB TRP A 7 6.943 7.330 -8.032 1.00 11.53 C ATOM 103 CG TRP A 7 7.449 8.312 -7.019 1.00 43.50 C ATOM 104 CD1 TRP A 7 7.462 8.157 -5.662 1.00 44.32 C ATOM 105 CD2 TRP A 7 8.014 9.601 -7.283 1.00 12.50 C ATOM 106 NE1 TRP A 7 8.001 9.272 -5.067 1.00 2.42 N ATOM 107 CE2 TRP A 7 8.348 10.172 -6.039 1.00 41.43 C ATOM 108 CE3 TRP A 7 8.271 10.328 -8.449 1.00 4.05 C ATOM 109 CZ2 TRP A 7 8.925 11.435 -5.931 1.00 53.13 C ATOM 110 CZ3 TRP A 7 8.843 11.581 -8.340 1.00 3.25 C ATOM 111 CH2 TRP A 7 9.166 12.124 -7.089 1.00 13.34 C ATOM 0 H TRP A 7 4.593 6.612 -7.817 1.00 2.21 H new ATOM 0 HA TRP A 7 5.791 8.976 -8.794 1.00 73.03 H new ATOM 0 HB2 TRP A 7 6.571 6.445 -7.516 1.00 11.53 H new ATOM 0 HB3 TRP A 7 7.773 7.007 -8.661 1.00 11.53 H new ATOM 0 HD1 TRP A 7 7.102 7.286 -5.134 1.00 44.32 H new ATOM 0 HE1 TRP A 7 8.123 9.407 -4.063 1.00 2.42 H new ATOM 0 HE3 TRP A 7 8.027 9.918 -9.418 1.00 4.05 H new ATOM 0 HZ2 TRP A 7 9.173 11.856 -4.968 1.00 53.13 H new ATOM 0 HZ3 TRP A 7 9.045 12.152 -9.234 1.00 3.25 H new ATOM 0 HH2 TRP A 7 9.614 13.105 -7.038 1.00 13.34 H new ATOM 122 N SER A 8 6.045 6.316 -10.750 1.00 33.43 N ATOM 123 CA SER A 8 6.311 5.893 -12.120 1.00 14.41 C ATOM 124 C SER A 8 5.247 6.434 -13.071 1.00 31.41 C ATOM 125 O SER A 8 5.520 6.694 -14.242 1.00 44.15 O ATOM 126 CB SER A 8 6.359 4.367 -12.205 1.00 61.42 C ATOM 127 OG SER A 8 5.136 3.793 -11.778 1.00 31.24 O ATOM 0 H SER A 8 5.791 5.558 -10.117 1.00 33.43 H new ATOM 0 HA SER A 8 7.279 6.296 -12.418 1.00 14.41 H new ATOM 0 HB2 SER A 8 6.568 4.063 -13.231 1.00 61.42 H new ATOM 0 HB3 SER A 8 7.175 3.991 -11.589 1.00 61.42 H new ATOM 0 HG SER A 8 4.587 4.479 -11.343 1.00 31.24 H new ATOM 133 N SER A 9 4.032 6.599 -12.557 1.00 41.43 N ATOM 134 CA SER A 9 2.925 7.105 -13.361 1.00 21.24 C ATOM 135 C SER A 9 3.212 8.521 -13.851 1.00 34.04 C ATOM 136 O SER A 9 2.575 9.008 -14.786 1.00 33.12 O ATOM 137 CB SER A 9 1.628 7.086 -12.549 1.00 43.50 C ATOM 138 OG SER A 9 0.495 7.060 -13.399 1.00 71.42 O ATOM 0 H SER A 9 3.789 6.390 -11.589 1.00 41.43 H new ATOM 0 HA SER A 9 2.811 6.456 -14.229 1.00 21.24 H new ATOM 0 HB2 SER A 9 1.617 6.213 -11.896 1.00 43.50 H new ATOM 0 HB3 SER A 9 1.585 7.965 -11.907 1.00 43.50 H new ATOM 0 HG SER A 9 -0.321 7.047 -12.856 1.00 71.42 H new ATOM 144 N LEU A 10 4.174 9.177 -13.213 1.00 3.35 N ATOM 145 CA LEU A 10 4.547 10.538 -13.582 1.00 40.41 C ATOM 146 C LEU A 10 5.468 10.540 -14.798 1.00 75.34 C ATOM 147 O LEU A 10 5.322 11.367 -15.699 1.00 31.24 O ATOM 148 CB LEU A 10 5.234 11.237 -12.407 1.00 63.15 C ATOM 149 CG LEU A 10 4.400 11.387 -11.135 1.00 2.03 C ATOM 150 CD1 LEU A 10 5.279 11.250 -9.901 1.00 42.53 C ATOM 151 CD2 LEU A 10 3.673 12.724 -11.128 1.00 71.33 C ATOM 0 H LEU A 10 4.710 8.789 -12.437 1.00 3.35 H new ATOM 0 HA LEU A 10 3.637 11.080 -13.838 1.00 40.41 H new ATOM 0 HB2 LEU A 10 6.140 10.683 -12.160 1.00 63.15 H new ATOM 0 HB3 LEU A 10 5.546 12.230 -12.732 1.00 63.15 H new ATOM 0 HG LEU A 10 3.655 10.591 -11.116 1.00 2.03 H new ATOM 0 HD11 LEU A 10 4.668 11.360 -9.005 1.00 42.53 H new ATOM 0 HD12 LEU A 10 5.753 10.268 -9.899 1.00 42.53 H new ATOM 0 HD13 LEU A 10 6.047 12.024 -9.913 1.00 42.53 H new ATOM 0 HD21 LEU A 10 3.084 12.813 -10.215 1.00 71.33 H new ATOM 0 HD22 LEU A 10 4.401 13.534 -11.171 1.00 71.33 H new ATOM 0 HD23 LEU A 10 3.012 12.783 -11.993 1.00 71.33 H new ATOM 163 N ARG A 11 6.414 9.607 -14.819 1.00 34.40 N ATOM 164 CA ARG A 11 7.357 9.500 -15.925 1.00 62.52 C ATOM 165 C ARG A 11 6.623 9.310 -17.249 1.00 61.34 C ATOM 166 O ARG A 11 7.161 9.602 -18.318 1.00 30.03 O ATOM 167 CB ARG A 11 8.320 8.334 -15.692 1.00 34.44 C ATOM 168 CG ARG A 11 7.779 6.994 -16.164 1.00 63.22 C ATOM 169 CD ARG A 11 8.230 5.860 -15.256 1.00 73.04 C ATOM 170 NE ARG A 11 9.660 5.923 -14.970 1.00 44.41 N ATOM 171 CZ ARG A 11 10.602 5.647 -15.866 1.00 11.45 C ATOM 172 NH1 ARG A 11 10.266 5.291 -17.098 1.00 12.43 N ATOM 173 NH2 ARG A 11 11.883 5.728 -15.529 1.00 60.32 N ATOM 0 H ARG A 11 6.548 8.914 -14.082 1.00 34.40 H new ATOM 0 HA ARG A 11 7.926 10.428 -15.975 1.00 62.52 H new ATOM 0 HB2 ARG A 11 9.258 8.540 -16.208 1.00 34.44 H new ATOM 0 HB3 ARG A 11 8.549 8.270 -14.628 1.00 34.44 H new ATOM 0 HG2 ARG A 11 6.690 7.029 -16.191 1.00 63.22 H new ATOM 0 HG3 ARG A 11 8.117 6.802 -17.182 1.00 63.22 H new ATOM 0 HD2 ARG A 11 7.671 5.900 -14.321 1.00 73.04 H new ATOM 0 HD3 ARG A 11 7.996 4.905 -15.726 1.00 73.04 H new ATOM 0 HE ARG A 11 9.952 6.194 -14.031 1.00 44.41 H new ATOM 0 HH11 ARG A 11 9.282 5.228 -17.360 1.00 12.43 H new ATOM 0 HH12 ARG A 11 10.991 5.080 -17.784 1.00 12.43 H new ATOM 0 HH21 ARG A 11 12.145 6.002 -14.582 1.00 60.32 H new ATOM 0 HH22 ARG A 11 12.606 5.516 -16.217 1.00 60.32 H new ATOM 187 N LYS A 12 5.391 8.818 -17.172 1.00 23.42 N ATOM 188 CA LYS A 12 4.582 8.589 -18.363 1.00 32.33 C ATOM 189 C LYS A 12 4.135 9.910 -18.979 1.00 51.51 C ATOM 190 O LYS A 12 3.605 9.941 -20.089 1.00 1.20 O ATOM 191 CB LYS A 12 3.359 7.736 -18.017 1.00 62.33 C ATOM 192 CG LYS A 12 3.698 6.471 -17.247 1.00 13.33 C ATOM 193 CD LYS A 12 2.450 5.671 -16.912 1.00 41.14 C ATOM 194 CE LYS A 12 2.761 4.526 -15.961 1.00 32.21 C ATOM 195 NZ LYS A 12 1.542 4.049 -15.250 1.00 41.21 N ATOM 0 H LYS A 12 4.931 8.570 -16.296 1.00 23.42 H new ATOM 0 HA LYS A 12 5.194 8.057 -19.091 1.00 32.33 H new ATOM 0 HB2 LYS A 12 2.664 8.334 -17.428 1.00 62.33 H new ATOM 0 HB3 LYS A 12 2.844 7.464 -18.938 1.00 62.33 H new ATOM 0 HG2 LYS A 12 4.378 5.856 -17.837 1.00 13.33 H new ATOM 0 HG3 LYS A 12 4.221 6.733 -16.327 1.00 13.33 H new ATOM 0 HD2 LYS A 12 1.706 6.328 -16.462 1.00 41.14 H new ATOM 0 HD3 LYS A 12 2.013 5.275 -17.829 1.00 41.14 H new ATOM 0 HE2 LYS A 12 3.203 3.700 -16.519 1.00 32.21 H new ATOM 0 HE3 LYS A 12 3.503 4.851 -15.232 1.00 32.21 H new ATOM 0 HZ1 LYS A 12 1.796 3.268 -14.611 1.00 41.21 H new ATOM 0 HZ2 LYS A 12 1.135 4.830 -14.697 1.00 41.21 H new ATOM 0 HZ3 LYS A 12 0.843 3.715 -15.944 1.00 41.21 H new ATOM 209 N GLY A 13 4.354 11.002 -18.252 1.00 32.24 N ATOM 210 CA GLY A 13 3.969 12.311 -18.744 1.00 53.33 C ATOM 211 C GLY A 13 5.160 13.139 -19.183 1.00 42.13 C ATOM 212 O GLY A 13 5.014 14.095 -19.945 1.00 43.30 O ATOM 0 H GLY A 13 4.792 11.003 -17.331 1.00 32.24 H new ATOM 0 HA2 GLY A 13 3.283 12.193 -19.583 1.00 53.33 H new ATOM 0 HA3 GLY A 13 3.428 12.845 -17.963 1.00 53.33 H new ATOM 216 N PHE A 14 6.343 12.773 -18.701 1.00 21.12 N ATOM 217 CA PHE A 14 7.565 13.490 -19.046 1.00 12.41 C ATOM 218 C PHE A 14 8.084 13.055 -20.413 1.00 72.51 C ATOM 219 O PHE A 14 8.520 13.880 -21.216 1.00 1.14 O ATOM 220 CB PHE A 14 8.638 13.254 -17.981 1.00 42.04 C ATOM 221 CG PHE A 14 8.639 14.287 -16.891 1.00 35.22 C ATOM 222 CD1 PHE A 14 7.747 14.198 -15.834 1.00 71.20 C ATOM 223 CD2 PHE A 14 9.530 15.347 -16.923 1.00 22.12 C ATOM 224 CE1 PHE A 14 7.745 15.146 -14.829 1.00 13.35 C ATOM 225 CE2 PHE A 14 9.533 16.298 -15.920 1.00 50.00 C ATOM 226 CZ PHE A 14 8.638 16.198 -14.872 1.00 44.43 C ATOM 0 H PHE A 14 6.481 11.984 -18.070 1.00 21.12 H new ATOM 0 HA PHE A 14 7.332 14.554 -19.088 1.00 12.41 H new ATOM 0 HB2 PHE A 14 8.488 12.270 -17.537 1.00 42.04 H new ATOM 0 HB3 PHE A 14 9.617 13.242 -18.460 1.00 42.04 H new ATOM 0 HD1 PHE A 14 7.045 13.378 -15.796 1.00 71.20 H new ATOM 0 HD2 PHE A 14 10.230 15.431 -17.741 1.00 22.12 H new ATOM 0 HE1 PHE A 14 7.045 15.064 -14.010 1.00 13.35 H new ATOM 0 HE2 PHE A 14 10.234 17.119 -15.955 1.00 50.00 H new ATOM 0 HZ PHE A 14 8.637 16.941 -14.088 1.00 44.43 H new ATOM 236 N TYR A 15 8.033 11.752 -20.670 1.00 45.44 N ATOM 237 CA TYR A 15 8.501 11.205 -21.939 1.00 11.34 C ATOM 238 C TYR A 15 7.608 11.659 -23.090 1.00 23.03 C ATOM 239 O TYR A 15 8.047 11.734 -24.238 1.00 13.34 O ATOM 240 CB TYR A 15 8.536 9.677 -21.877 1.00 54.40 C ATOM 241 CG TYR A 15 7.250 9.024 -22.331 1.00 31.34 C ATOM 242 CD1 TYR A 15 6.227 8.757 -21.429 1.00 23.42 C ATOM 243 CD2 TYR A 15 7.057 8.674 -23.662 1.00 4.14 C ATOM 244 CE1 TYR A 15 5.051 8.159 -21.839 1.00 24.22 C ATOM 245 CE2 TYR A 15 5.884 8.077 -24.081 1.00 1.41 C ATOM 246 CZ TYR A 15 4.884 7.821 -23.166 1.00 4.33 C ATOM 247 OH TYR A 15 3.714 7.227 -23.578 1.00 52.14 O ATOM 0 H TYR A 15 7.673 11.056 -20.017 1.00 45.44 H new ATOM 0 HA TYR A 15 9.510 11.578 -22.117 1.00 11.34 H new ATOM 0 HB2 TYR A 15 9.356 9.315 -22.497 1.00 54.40 H new ATOM 0 HB3 TYR A 15 8.749 9.368 -20.854 1.00 54.40 H new ATOM 0 HD1 TYR A 15 6.354 9.022 -20.390 1.00 23.42 H new ATOM 0 HD2 TYR A 15 7.838 8.872 -24.381 1.00 4.14 H new ATOM 0 HE1 TYR A 15 4.267 7.957 -21.124 1.00 24.22 H new ATOM 0 HE2 TYR A 15 5.751 7.812 -25.119 1.00 1.41 H new ATOM 0 HH TYR A 15 3.756 7.054 -24.542 1.00 52.14 H new ATOM 257 N ASP A 16 6.354 11.961 -22.773 1.00 71.42 N ATOM 258 CA ASP A 16 5.398 12.409 -23.779 1.00 61.13 C ATOM 259 C ASP A 16 5.864 13.707 -24.431 1.00 41.02 C ATOM 260 O ASP A 16 5.524 13.995 -25.578 1.00 21.41 O ATOM 261 CB ASP A 16 4.018 12.606 -23.150 1.00 50.24 C ATOM 262 CG ASP A 16 3.068 11.469 -23.470 1.00 21.41 C ATOM 263 OD1 ASP A 16 2.996 11.071 -24.651 1.00 71.42 O ATOM 264 OD2 ASP A 16 2.396 10.977 -22.539 1.00 23.12 O ATOM 0 H ASP A 16 5.976 11.904 -21.828 1.00 71.42 H new ATOM 0 HA ASP A 16 5.331 11.640 -24.549 1.00 61.13 H new ATOM 0 HB2 ASP A 16 4.124 12.694 -22.069 1.00 50.24 H new ATOM 0 HB3 ASP A 16 3.591 13.544 -23.505 1.00 50.24 H new ATOM 269 N GLY A 17 6.644 14.489 -23.691 1.00 23.44 N ATOM 270 CA GLY A 17 7.143 15.747 -24.213 1.00 1.43 C ATOM 271 C GLY A 17 7.287 16.805 -23.136 1.00 41.14 C ATOM 272 O GLY A 17 8.005 17.788 -23.316 1.00 54.44 O ATOM 0 H GLY A 17 6.939 14.273 -22.739 1.00 23.44 H new ATOM 0 HA2 GLY A 17 8.110 15.582 -24.688 1.00 1.43 H new ATOM 0 HA3 GLY A 17 6.466 16.110 -24.987 1.00 1.43 H new ATOM 276 N GLU A 18 6.602 16.604 -22.015 1.00 71.52 N ATOM 277 CA GLU A 18 6.656 17.550 -20.907 1.00 53.13 C ATOM 278 C GLU A 18 8.090 17.736 -20.420 1.00 13.40 C ATOM 279 O GLU A 18 8.429 18.765 -19.836 1.00 44.35 O ATOM 280 CB GLU A 18 5.772 17.070 -19.754 1.00 52.31 C ATOM 281 CG GLU A 18 4.308 16.919 -20.132 1.00 31.53 C ATOM 282 CD GLU A 18 3.563 18.239 -20.123 1.00 1.44 C ATOM 283 OE1 GLU A 18 3.715 18.999 -19.143 1.00 25.11 O ATOM 284 OE2 GLU A 18 2.828 18.513 -21.094 1.00 41.41 O ATOM 0 H GLU A 18 6.003 15.795 -21.850 1.00 71.52 H new ATOM 0 HA GLU A 18 6.285 18.510 -21.264 1.00 53.13 H new ATOM 0 HB2 GLU A 18 6.147 16.111 -19.395 1.00 52.31 H new ATOM 0 HB3 GLU A 18 5.854 17.775 -18.927 1.00 52.31 H new ATOM 0 HG2 GLU A 18 4.237 16.473 -21.124 1.00 31.53 H new ATOM 0 HG3 GLU A 18 3.827 16.230 -19.438 1.00 31.53 H new ATOM 291 N ALA A 19 8.926 16.733 -20.664 1.00 23.03 N ATOM 292 CA ALA A 19 10.323 16.786 -20.252 1.00 24.04 C ATOM 293 C ALA A 19 11.018 18.018 -20.822 1.00 14.22 C ATOM 294 O ALA A 19 12.006 18.498 -20.268 1.00 61.33 O ATOM 295 CB ALA A 19 11.050 15.521 -20.684 1.00 73.04 C ATOM 0 H ALA A 19 8.660 15.874 -21.145 1.00 23.03 H new ATOM 0 HA ALA A 19 10.352 16.855 -19.165 1.00 24.04 H new ATOM 0 HB1 ALA A 19 12.092 15.575 -20.369 1.00 73.04 H new ATOM 0 HB2 ALA A 19 10.576 14.654 -20.224 1.00 73.04 H new ATOM 0 HB3 ALA A 19 11.003 15.427 -21.769 1.00 73.04 H new ATOM 301 N GLY A 20 10.493 18.526 -21.933 1.00 43.21 N ATOM 302 CA GLY A 20 11.076 19.698 -22.560 1.00 64.12 C ATOM 303 C GLY A 20 10.056 20.790 -22.811 1.00 14.15 C ATOM 304 O GLY A 20 10.334 21.970 -22.596 1.00 71.02 O ATOM 0 H GLY A 20 9.675 18.147 -22.410 1.00 43.21 H new ATOM 0 HA2 GLY A 20 11.872 20.088 -21.925 1.00 64.12 H new ATOM 0 HA3 GLY A 20 11.535 19.410 -23.506 1.00 64.12 H new ATOM 308 N ARG A 21 8.871 20.397 -23.267 1.00 51.20 N ATOM 309 CA ARG A 21 7.806 21.352 -23.550 1.00 2.12 C ATOM 310 C ARG A 21 7.505 22.209 -22.324 1.00 11.32 C ATOM 311 O ARG A 21 7.030 23.338 -22.445 1.00 31.01 O ATOM 312 CB ARG A 21 6.540 20.619 -23.996 1.00 51.04 C ATOM 313 CG ARG A 21 5.711 21.396 -25.006 1.00 74.40 C ATOM 314 CD ARG A 21 4.290 20.859 -25.091 1.00 2.25 C ATOM 315 NE ARG A 21 4.262 19.406 -25.237 1.00 14.40 N ATOM 316 CZ ARG A 21 3.158 18.677 -25.113 1.00 64.13 C ATOM 317 NH1 ARG A 21 2.000 19.262 -24.843 1.00 33.21 N ATOM 318 NH2 ARG A 21 3.213 17.359 -25.261 1.00 12.32 N ATOM 0 H ARG A 21 8.624 19.424 -23.448 1.00 51.20 H new ATOM 0 HA ARG A 21 8.142 22.005 -24.355 1.00 2.12 H new ATOM 0 HB2 ARG A 21 6.820 19.659 -24.430 1.00 51.04 H new ATOM 0 HB3 ARG A 21 5.926 20.407 -23.121 1.00 51.04 H new ATOM 0 HG2 ARG A 21 5.687 22.449 -24.726 1.00 74.40 H new ATOM 0 HG3 ARG A 21 6.182 21.338 -25.987 1.00 74.40 H new ATOM 0 HD2 ARG A 21 3.741 21.144 -24.194 1.00 2.25 H new ATOM 0 HD3 ARG A 21 3.779 21.318 -25.937 1.00 2.25 H new ATOM 0 HE ARG A 21 5.137 18.925 -25.445 1.00 14.40 H new ATOM 0 HH11 ARG A 21 1.954 20.275 -24.730 1.00 33.21 H new ATOM 0 HH12 ARG A 21 1.154 18.700 -24.748 1.00 33.21 H new ATOM 0 HH21 ARG A 21 4.103 16.906 -25.470 1.00 12.32 H new ATOM 0 HH22 ARG A 21 2.366 16.799 -25.166 1.00 12.32 H new ATOM 332 N ALA A 22 7.784 21.664 -21.144 1.00 42.52 N ATOM 333 CA ALA A 22 7.545 22.379 -19.897 1.00 13.33 C ATOM 334 C ALA A 22 8.382 23.651 -19.823 1.00 43.55 C ATOM 335 O ALA A 22 8.077 24.563 -19.054 1.00 2.01 O ATOM 336 CB ALA A 22 7.843 21.479 -18.707 1.00 3.20 C ATOM 0 H ALA A 22 8.176 20.730 -21.026 1.00 42.52 H new ATOM 0 HA ALA A 22 6.494 22.666 -19.868 1.00 13.33 H new ATOM 0 HB1 ALA A 22 7.660 22.026 -17.782 1.00 3.20 H new ATOM 0 HB2 ALA A 22 7.197 20.602 -18.743 1.00 3.20 H new ATOM 0 HB3 ALA A 22 8.886 21.163 -18.742 1.00 3.20 H new ATOM 342 N ILE A 23 9.439 23.706 -20.628 1.00 34.14 N ATOM 343 CA ILE A 23 10.319 24.867 -20.653 1.00 64.04 C ATOM 344 C ILE A 23 9.650 26.050 -21.344 1.00 73.14 C ATOM 345 O ILE A 23 10.014 27.203 -21.115 1.00 14.33 O ATOM 346 CB ILE A 23 11.646 24.552 -21.370 1.00 74.32 C ATOM 347 CG1 ILE A 23 12.373 23.407 -20.663 1.00 23.41 C ATOM 348 CG2 ILE A 23 12.525 25.792 -21.426 1.00 25.44 C ATOM 349 CD1 ILE A 23 13.092 22.471 -21.610 1.00 35.23 C ATOM 0 H ILE A 23 9.706 22.960 -21.271 1.00 34.14 H new ATOM 0 HA ILE A 23 10.528 25.126 -19.615 1.00 64.04 H new ATOM 0 HB ILE A 23 11.426 24.241 -22.391 1.00 74.32 H new ATOM 0 HG12 ILE A 23 13.094 23.824 -19.960 1.00 23.41 H new ATOM 0 HG13 ILE A 23 11.652 22.836 -20.078 1.00 23.41 H new ATOM 0 HG21 ILE A 23 13.459 25.553 -21.935 1.00 25.44 H new ATOM 0 HG22 ILE A 23 12.006 26.581 -21.970 1.00 25.44 H new ATOM 0 HG23 ILE A 23 12.741 26.131 -20.413 1.00 25.44 H new ATOM 0 HD11 ILE A 23 13.585 21.684 -21.039 1.00 35.23 H new ATOM 0 HD12 ILE A 23 12.373 22.025 -22.297 1.00 35.23 H new ATOM 0 HD13 ILE A 23 13.837 23.029 -22.177 1.00 35.23 H new ATOM 361 N ARG A 24 8.668 25.756 -22.190 1.00 71.54 N ATOM 362 CA ARG A 24 7.946 26.795 -22.915 1.00 23.23 C ATOM 363 C ARG A 24 8.914 27.718 -23.649 1.00 63.44 C ATOM 364 O ARG A 24 8.882 28.935 -23.472 1.00 51.51 O ATOM 365 CB ARG A 24 7.080 27.609 -21.952 1.00 52.22 C ATOM 366 CG ARG A 24 6.249 26.755 -21.009 1.00 25.54 C ATOM 367 CD ARG A 24 5.197 25.955 -21.761 1.00 64.02 C ATOM 368 NE ARG A 24 4.976 24.642 -21.162 1.00 72.31 N ATOM 369 CZ ARG A 24 3.924 23.878 -21.434 1.00 72.35 C ATOM 370 NH1 ARG A 24 3.002 24.294 -22.292 1.00 43.01 N ATOM 371 NH2 ARG A 24 3.792 22.694 -20.849 1.00 3.31 N ATOM 0 H ARG A 24 8.354 24.806 -22.390 1.00 71.54 H new ATOM 0 HA ARG A 24 7.304 26.311 -23.651 1.00 23.23 H new ATOM 0 HB2 ARG A 24 7.723 28.264 -21.364 1.00 52.22 H new ATOM 0 HB3 ARG A 24 6.414 28.250 -22.529 1.00 52.22 H new ATOM 0 HG2 ARG A 24 6.902 26.075 -20.462 1.00 25.54 H new ATOM 0 HG3 ARG A 24 5.763 27.393 -20.271 1.00 25.54 H new ATOM 0 HD2 ARG A 24 4.259 26.510 -21.773 1.00 64.02 H new ATOM 0 HD3 ARG A 24 5.508 25.832 -22.798 1.00 64.02 H new ATOM 0 HE ARG A 24 5.667 24.292 -20.498 1.00 72.31 H new ATOM 0 HH11 ARG A 24 3.100 25.203 -22.745 1.00 43.01 H new ATOM 0 HH12 ARG A 24 2.195 23.705 -22.499 1.00 43.01 H new ATOM 0 HH21 ARG A 24 4.499 22.369 -20.189 1.00 3.31 H new ATOM 0 HH22 ARG A 24 2.984 22.109 -21.059 1.00 3.31 H new ATOM 385 N ARG A 25 9.774 27.129 -24.474 1.00 25.22 N ATOM 386 CA ARG A 25 10.753 27.898 -25.234 1.00 33.42 C ATOM 387 C ARG A 25 10.061 28.839 -26.215 1.00 73.24 C ATOM 388 O ARG A 25 10.499 29.971 -26.418 1.00 53.32 O ATOM 389 CB ARG A 25 11.695 26.959 -25.989 1.00 63.11 C ATOM 390 CG ARG A 25 12.240 25.826 -25.135 1.00 31.23 C ATOM 391 CD ARG A 25 13.409 25.129 -25.813 1.00 4.32 C ATOM 392 NE ARG A 25 14.696 25.625 -25.330 1.00 72.43 N ATOM 393 CZ ARG A 25 15.864 25.094 -25.675 1.00 33.43 C ATOM 394 NH1 ARG A 25 15.907 24.057 -26.500 1.00 33.54 N ATOM 395 NH2 ARG A 25 16.992 25.600 -25.194 1.00 12.41 N ATOM 0 H ARG A 25 9.813 26.122 -24.633 1.00 25.22 H new ATOM 0 HA ARG A 25 11.334 28.496 -24.532 1.00 33.42 H new ATOM 0 HB2 ARG A 25 11.165 26.537 -26.843 1.00 63.11 H new ATOM 0 HB3 ARG A 25 12.529 27.537 -26.386 1.00 63.11 H new ATOM 0 HG2 ARG A 25 12.559 26.218 -24.169 1.00 31.23 H new ATOM 0 HG3 ARG A 25 11.448 25.103 -24.939 1.00 31.23 H new ATOM 0 HD2 ARG A 25 13.344 24.056 -25.635 1.00 4.32 H new ATOM 0 HD3 ARG A 25 13.344 25.278 -26.891 1.00 4.32 H new ATOM 0 HE ARG A 25 14.698 26.422 -24.694 1.00 72.43 H new ATOM 0 HH11 ARG A 25 15.042 23.665 -26.872 1.00 33.54 H new ATOM 0 HH12 ARG A 25 16.805 23.651 -26.763 1.00 33.54 H new ATOM 0 HH21 ARG A 25 16.963 26.397 -24.559 1.00 12.41 H new ATOM 0 HH22 ARG A 25 17.888 25.192 -25.459 1.00 12.41 H new TER 409 ARG A 25