USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 188 hydrogens (6 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 NoAdj-H: A 28 DTH HN2 : A 28 DTH N : A 27 PHE C :(H bumps) USER MOD NoAdj-H: A 28 DTH HA : A 28 DTH CA : A 5 CYS SG :(H bumps) USER MOD NoAdj-H: A 28 DTH H : A 28 DTH N : A 27 PHE C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0163 K(o=-0.016,f=-1.5!) USER MOD Single : A 12 SER OG : rot 160:sc= -0.685 USER MOD Single : A 16 SER OG : rot -110:sc= 0.568 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -70:sc= 0.0525 USER MOD Single : A 28 DTH OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.153 -1.353 -1.614 1.00 62.35 N ATOM 2 CA GLY A 1 1.842 -0.771 -1.397 1.00 32.35 C ATOM 3 C GLY A 1 1.051 -0.627 -2.681 1.00 53.14 C ATOM 4 O GLY A 1 0.292 -1.521 -3.055 1.00 2.43 O ATOM 0 H1 GLY A 1 3.653 -1.430 -0.706 1.00 62.35 H new ATOM 0 H2 GLY A 1 3.048 -2.299 -2.033 1.00 62.35 H new ATOM 0 H3 GLY A 1 3.699 -0.748 -2.260 1.00 62.35 H new ATOM 0 HA2 GLY A 1 1.283 -1.393 -0.698 1.00 32.35 H new ATOM 0 HA3 GLY A 1 1.955 0.208 -0.932 1.00 32.35 H new ATOM 8 N ASN A 2 1.227 0.503 -3.359 1.00 74.21 N ATOM 9 CA ASN A 2 0.521 0.762 -4.609 1.00 0.22 C ATOM 10 C ASN A 2 1.194 0.041 -5.773 1.00 14.20 C ATOM 11 O ASN A 2 2.353 -0.361 -5.681 1.00 10.02 O ATOM 12 CB ASN A 2 0.469 2.266 -4.887 1.00 24.11 C ATOM 13 CG ASN A 2 -0.513 2.987 -3.985 1.00 13.31 C ATOM 14 OD1 ASN A 2 -0.680 2.630 -2.819 1.00 1.24 O ATOM 15 ND2 ASN A 2 -1.170 4.008 -4.523 1.00 11.52 N ATOM 0 H ASN A 2 1.852 1.253 -3.064 1.00 74.21 H new ATOM 0 HA ASN A 2 -0.496 0.382 -4.509 1.00 0.22 H new ATOM 0 HB2 ASN A 2 1.463 2.692 -4.752 1.00 24.11 H new ATOM 0 HB3 ASN A 2 0.191 2.431 -5.928 1.00 24.11 H new ATOM 0 HD21 ASN A 2 -1.845 4.531 -3.965 1.00 11.52 H new ATOM 0 HD22 ASN A 2 -1.000 4.269 -5.494 1.00 11.52 H new ATOM 22 N ALA A 3 0.457 -0.118 -6.868 1.00 45.10 N ATOM 23 CA ALA A 3 0.983 -0.788 -8.051 1.00 41.42 C ATOM 24 C ALA A 3 2.071 0.048 -8.717 1.00 52.13 C ATOM 25 O ALA A 3 2.932 -0.482 -9.418 1.00 61.14 O ATOM 26 CB ALA A 3 -0.140 -1.078 -9.036 1.00 2.30 C ATOM 0 H ALA A 3 -0.505 0.208 -6.960 1.00 45.10 H new ATOM 0 HA ALA A 3 1.428 -1.732 -7.736 1.00 41.42 H new ATOM 0 HB1 ALA A 3 0.267 -1.578 -9.915 1.00 2.30 H new ATOM 0 HB2 ALA A 3 -0.882 -1.721 -8.563 1.00 2.30 H new ATOM 0 HB3 ALA A 3 -0.611 -0.142 -9.337 1.00 2.30 H new ATOM 32 N ALA A 4 2.025 1.357 -8.494 1.00 53.41 N ATOM 33 CA ALA A 4 3.007 2.266 -9.072 1.00 22.10 C ATOM 34 C ALA A 4 4.391 2.029 -8.476 1.00 51.14 C ATOM 35 O ALA A 4 5.374 1.885 -9.203 1.00 64.51 O ATOM 36 CB ALA A 4 2.579 3.710 -8.860 1.00 2.54 C ATOM 0 H ALA A 4 1.318 1.812 -7.917 1.00 53.41 H new ATOM 0 HA ALA A 4 3.062 2.069 -10.143 1.00 22.10 H new ATOM 0 HB1 ALA A 4 3.322 4.378 -9.297 1.00 2.54 H new ATOM 0 HB2 ALA A 4 1.614 3.878 -9.339 1.00 2.54 H new ATOM 0 HB3 ALA A 4 2.494 3.911 -7.792 1.00 2.54 H new ATOM 42 N CYS A 5 4.460 1.991 -7.150 1.00 4.10 N ATOM 43 CA CYS A 5 5.724 1.773 -6.456 1.00 13.01 C ATOM 44 C CYS A 5 6.277 0.383 -6.757 1.00 43.35 C ATOM 45 O CYS A 5 7.483 0.208 -6.931 1.00 63.24 O ATOM 46 CB CYS A 5 5.537 1.943 -4.947 1.00 14.10 C ATOM 47 SG CYS A 5 7.088 1.881 -3.994 1.00 12.22 S ATOM 0 H CYS A 5 3.656 2.108 -6.534 1.00 4.10 H new ATOM 0 HA CYS A 5 6.439 2.515 -6.813 1.00 13.01 H new ATOM 0 HB2 CYS A 5 5.045 2.897 -4.758 1.00 14.10 H new ATOM 0 HB3 CYS A 5 4.869 1.162 -4.584 1.00 14.10 H new ATOM 52 N VAL A 6 5.387 -0.602 -6.818 1.00 51.12 N ATOM 53 CA VAL A 6 5.785 -1.976 -7.100 1.00 41.10 C ATOM 54 C VAL A 6 6.508 -2.075 -8.439 1.00 1.14 C ATOM 55 O VAL A 6 7.595 -2.647 -8.527 1.00 40.35 O ATOM 56 CB VAL A 6 4.569 -2.921 -7.115 1.00 10.13 C ATOM 57 CG1 VAL A 6 5.004 -4.346 -7.422 1.00 15.14 C ATOM 58 CG2 VAL A 6 3.827 -2.855 -5.788 1.00 45.10 C ATOM 0 H VAL A 6 4.385 -0.474 -6.676 1.00 51.12 H new ATOM 0 HA VAL A 6 6.462 -2.279 -6.301 1.00 41.10 H new ATOM 0 HB VAL A 6 3.888 -2.597 -7.902 1.00 10.13 H new ATOM 0 HG11 VAL A 6 4.132 -4.999 -7.428 1.00 15.14 H new ATOM 0 HG12 VAL A 6 5.487 -4.376 -8.399 1.00 15.14 H new ATOM 0 HG13 VAL A 6 5.705 -4.685 -6.659 1.00 15.14 H new ATOM 0 HG21 VAL A 6 2.971 -3.529 -5.816 1.00 45.10 H new ATOM 0 HG22 VAL A 6 4.497 -3.153 -4.981 1.00 45.10 H new ATOM 0 HG23 VAL A 6 3.481 -1.836 -5.615 1.00 45.10 H new ATOM 68 N ILE A 7 5.898 -1.514 -9.477 1.00 72.22 N ATOM 69 CA ILE A 7 6.484 -1.538 -10.811 1.00 64.03 C ATOM 70 C ILE A 7 7.753 -0.694 -10.869 1.00 63.31 C ATOM 71 O ILE A 7 8.649 -0.955 -11.672 1.00 15.33 O ATOM 72 CB ILE A 7 5.492 -1.026 -11.872 1.00 0.32 C ATOM 73 CG1 ILE A 7 4.220 -1.876 -11.864 1.00 51.12 C ATOM 74 CG2 ILE A 7 6.136 -1.039 -13.250 1.00 41.11 C ATOM 75 CD1 ILE A 7 3.038 -1.201 -12.524 1.00 41.23 C ATOM 0 H ILE A 7 4.998 -1.037 -9.420 1.00 72.22 H new ATOM 0 HA ILE A 7 6.731 -2.577 -11.028 1.00 64.03 H new ATOM 0 HB ILE A 7 5.221 0.002 -11.629 1.00 0.32 H new ATOM 0 HG12 ILE A 7 4.420 -2.819 -12.372 1.00 51.12 H new ATOM 0 HG13 ILE A 7 3.961 -2.118 -10.833 1.00 51.12 H new ATOM 0 HG21 ILE A 7 5.422 -0.674 -13.989 1.00 41.11 H new ATOM 0 HG22 ILE A 7 7.016 -0.395 -13.247 1.00 41.11 H new ATOM 0 HG23 ILE A 7 6.432 -2.057 -13.503 1.00 41.11 H new ATOM 0 HD11 ILE A 7 2.172 -1.861 -12.482 1.00 41.23 H new ATOM 0 HD12 ILE A 7 2.812 -0.271 -12.002 1.00 41.23 H new ATOM 0 HD13 ILE A 7 3.278 -0.983 -13.565 1.00 41.23 H new ATOM 87 N GLY A 8 7.824 0.318 -10.010 1.00 40.31 N ATOM 88 CA GLY A 8 8.988 1.184 -9.978 1.00 41.25 C ATOM 89 C GLY A 8 10.123 0.600 -9.161 1.00 64.15 C ATOM 90 O GLY A 8 11.276 1.008 -9.305 1.00 41.42 O ATOM 0 H GLY A 8 7.096 0.554 -9.336 1.00 40.31 H new ATOM 0 HA2 GLY A 8 9.332 1.363 -10.997 1.00 41.25 H new ATOM 0 HA3 GLY A 8 8.706 2.151 -9.563 1.00 41.25 H new ATOM 94 N CYS A 9 9.798 -0.358 -8.300 1.00 1.01 N ATOM 95 CA CYS A 9 10.798 -0.999 -7.454 1.00 42.44 C ATOM 96 C CYS A 9 11.839 -1.728 -8.300 1.00 14.12 C ATOM 97 O CYS A 9 12.996 -1.859 -7.901 1.00 20.35 O ATOM 98 CB CYS A 9 10.129 -1.981 -6.491 1.00 13.50 C ATOM 99 SG CYS A 9 9.494 -1.211 -4.967 1.00 5.25 S ATOM 0 H CYS A 9 8.849 -0.708 -8.169 1.00 1.01 H new ATOM 0 HA CYS A 9 11.302 -0.223 -6.878 1.00 42.44 H new ATOM 0 HB2 CYS A 9 9.305 -2.475 -7.006 1.00 13.50 H new ATOM 0 HB3 CYS A 9 10.847 -2.756 -6.222 1.00 13.50 H new ATOM 104 N ILE A 10 11.418 -2.199 -9.469 1.00 31.34 N ATOM 105 CA ILE A 10 12.313 -2.914 -10.370 1.00 50.44 C ATOM 106 C ILE A 10 13.424 -2.001 -10.879 1.00 22.34 C ATOM 107 O ILE A 10 14.500 -2.466 -11.254 1.00 11.50 O ATOM 108 CB ILE A 10 11.551 -3.496 -11.575 1.00 71.04 C ATOM 109 CG1 ILE A 10 10.433 -4.425 -11.099 1.00 33.23 C ATOM 110 CG2 ILE A 10 12.506 -4.238 -12.498 1.00 24.11 C ATOM 111 CD1 ILE A 10 9.048 -3.837 -11.259 1.00 45.41 C ATOM 0 H ILE A 10 10.463 -2.098 -9.814 1.00 31.34 H new ATOM 0 HA ILE A 10 12.751 -3.732 -9.797 1.00 50.44 H new ATOM 0 HB ILE A 10 11.102 -2.674 -12.133 1.00 71.04 H new ATOM 0 HG12 ILE A 10 10.488 -5.361 -11.655 1.00 33.23 H new ATOM 0 HG13 ILE A 10 10.596 -4.668 -10.049 1.00 33.23 H new ATOM 0 HG21 ILE A 10 11.952 -4.643 -13.345 1.00 24.11 H new ATOM 0 HG22 ILE A 10 13.270 -3.550 -12.860 1.00 24.11 H new ATOM 0 HG23 ILE A 10 12.981 -5.053 -11.951 1.00 24.11 H new ATOM 0 HD11 ILE A 10 8.306 -4.551 -10.901 1.00 45.41 H new ATOM 0 HD12 ILE A 10 8.974 -2.916 -10.680 1.00 45.41 H new ATOM 0 HD13 ILE A 10 8.864 -3.620 -12.311 1.00 45.41 H new ATOM 123 N GLY A 11 13.156 -0.699 -10.886 1.00 44.10 N ATOM 124 CA GLY A 11 14.144 0.259 -11.348 1.00 71.23 C ATOM 125 C GLY A 11 14.641 1.162 -10.237 1.00 35.13 C ATOM 126 O GLY A 11 15.574 1.941 -10.431 1.00 30.53 O ATOM 0 H GLY A 11 12.273 -0.290 -10.580 1.00 44.10 H new ATOM 0 HA2 GLY A 11 14.989 -0.276 -11.782 1.00 71.23 H new ATOM 0 HA3 GLY A 11 13.711 0.869 -12.141 1.00 71.23 H new ATOM 130 N SER A 12 14.014 1.059 -9.069 1.00 3.42 N ATOM 131 CA SER A 12 14.395 1.878 -7.923 1.00 74.52 C ATOM 132 C SER A 12 15.556 1.243 -7.164 1.00 34.22 C ATOM 133 O SER A 12 16.362 1.938 -6.545 1.00 31.34 O ATOM 134 CB SER A 12 13.200 2.067 -6.986 1.00 62.10 C ATOM 135 OG SER A 12 13.080 0.978 -6.087 1.00 1.54 O ATOM 0 H SER A 12 13.241 0.418 -8.891 1.00 3.42 H new ATOM 0 HA SER A 12 14.715 2.852 -8.293 1.00 74.52 H new ATOM 0 HB2 SER A 12 13.317 2.994 -6.425 1.00 62.10 H new ATOM 0 HB3 SER A 12 12.286 2.161 -7.572 1.00 62.10 H new ATOM 0 HG SER A 12 12.535 1.247 -5.318 1.00 1.54 H new ATOM 141 N CYS A 13 15.634 -0.083 -7.216 1.00 3.31 N ATOM 142 CA CYS A 13 16.695 -0.814 -6.534 1.00 1.33 C ATOM 143 C CYS A 13 18.068 -0.374 -7.035 1.00 12.15 C ATOM 144 O CYS A 13 18.964 -0.079 -6.244 1.00 23.42 O ATOM 145 CB CYS A 13 16.522 -2.319 -6.743 1.00 71.33 C ATOM 146 SG CYS A 13 15.065 -3.024 -5.907 1.00 53.33 S ATOM 0 H CYS A 13 14.975 -0.673 -7.724 1.00 3.31 H new ATOM 0 HA CYS A 13 16.628 -0.592 -5.469 1.00 1.33 H new ATOM 0 HB2 CYS A 13 16.447 -2.520 -7.812 1.00 71.33 H new ATOM 0 HB3 CYS A 13 17.416 -2.830 -6.384 1.00 71.33 H new ATOM 151 N VAL A 14 18.225 -0.332 -8.354 1.00 13.41 N ATOM 152 CA VAL A 14 19.487 0.073 -8.961 1.00 52.31 C ATOM 153 C VAL A 14 19.848 1.503 -8.575 1.00 44.24 C ATOM 154 O VAL A 14 21.015 1.816 -8.337 1.00 43.20 O ATOM 155 CB VAL A 14 19.431 -0.034 -10.497 1.00 12.14 C ATOM 156 CG1 VAL A 14 18.275 0.788 -11.048 1.00 25.13 C ATOM 157 CG2 VAL A 14 20.751 0.409 -11.110 1.00 32.43 C ATOM 0 H VAL A 14 17.494 -0.574 -9.023 1.00 13.41 H new ATOM 0 HA VAL A 14 20.252 -0.606 -8.585 1.00 52.31 H new ATOM 0 HB VAL A 14 19.264 -1.077 -10.766 1.00 12.14 H new ATOM 0 HG11 VAL A 14 18.251 0.700 -12.134 1.00 25.13 H new ATOM 0 HG12 VAL A 14 17.337 0.420 -10.634 1.00 25.13 H new ATOM 0 HG13 VAL A 14 18.408 1.834 -10.771 1.00 25.13 H new ATOM 0 HG21 VAL A 14 20.694 0.327 -12.195 1.00 32.43 H new ATOM 0 HG22 VAL A 14 20.951 1.444 -10.834 1.00 32.43 H new ATOM 0 HG23 VAL A 14 21.555 -0.227 -10.740 1.00 32.43 H new ATOM 167 N ILE A 15 18.840 2.367 -8.515 1.00 65.14 N ATOM 168 CA ILE A 15 19.052 3.764 -8.157 1.00 23.33 C ATOM 169 C ILE A 15 19.455 3.900 -6.692 1.00 44.24 C ATOM 170 O ILE A 15 20.064 4.894 -6.295 1.00 61.35 O ATOM 171 CB ILE A 15 17.789 4.608 -8.411 1.00 25.13 C ATOM 172 CG1 ILE A 15 17.382 4.526 -9.883 1.00 63.33 C ATOM 173 CG2 ILE A 15 18.028 6.054 -8.001 1.00 73.43 C ATOM 174 CD1 ILE A 15 18.402 5.125 -10.827 1.00 31.25 C ATOM 0 H ILE A 15 17.869 2.124 -8.710 1.00 65.14 H new ATOM 0 HA ILE A 15 19.859 4.134 -8.790 1.00 23.33 H new ATOM 0 HB ILE A 15 16.975 4.209 -7.806 1.00 25.13 H new ATOM 0 HG12 ILE A 15 17.222 3.481 -10.150 1.00 63.33 H new ATOM 0 HG13 ILE A 15 16.430 5.039 -10.017 1.00 63.33 H new ATOM 0 HG21 ILE A 15 17.127 6.638 -8.186 1.00 73.43 H new ATOM 0 HG22 ILE A 15 18.276 6.095 -6.940 1.00 73.43 H new ATOM 0 HG23 ILE A 15 18.853 6.465 -8.582 1.00 73.43 H new ATOM 0 HD11 ILE A 15 18.047 5.032 -11.853 1.00 31.25 H new ATOM 0 HD12 ILE A 15 18.545 6.179 -10.587 1.00 31.25 H new ATOM 0 HD13 ILE A 15 19.350 4.597 -10.721 1.00 31.25 H new ATOM 186 N SER A 16 19.113 2.894 -5.894 1.00 10.32 N ATOM 187 CA SER A 16 19.437 2.903 -4.472 1.00 63.51 C ATOM 188 C SER A 16 20.753 2.175 -4.211 1.00 13.12 C ATOM 189 O SER A 16 21.449 2.461 -3.237 1.00 73.50 O ATOM 190 CB SER A 16 18.312 2.250 -3.667 1.00 10.11 C ATOM 191 OG SER A 16 17.205 3.125 -3.536 1.00 2.34 O ATOM 0 H SER A 16 18.612 2.063 -6.207 1.00 10.32 H new ATOM 0 HA SER A 16 19.546 3.940 -4.155 1.00 63.51 H new ATOM 0 HB2 SER A 16 17.996 1.330 -4.158 1.00 10.11 H new ATOM 0 HB3 SER A 16 18.680 1.974 -2.679 1.00 10.11 H new ATOM 0 HG SER A 16 17.138 3.431 -2.607 1.00 2.34 H new ATOM 197 N GLU A 17 21.086 1.234 -5.088 1.00 73.35 N ATOM 198 CA GLU A 17 22.317 0.464 -4.952 1.00 51.53 C ATOM 199 C GLU A 17 22.445 -0.112 -3.545 1.00 65.13 C ATOM 200 O GLU A 17 23.549 -0.270 -3.026 1.00 4.23 O ATOM 201 CB GLU A 17 23.530 1.342 -5.269 1.00 21.43 C ATOM 202 CG GLU A 17 23.500 1.941 -6.665 1.00 4.14 C ATOM 203 CD GLU A 17 23.592 0.889 -7.753 1.00 42.52 C ATOM 204 OE1 GLU A 17 23.764 -0.301 -7.416 1.00 53.44 O ATOM 205 OE2 GLU A 17 23.492 1.257 -8.943 1.00 3.45 O ATOM 0 H GLU A 17 20.521 0.986 -5.900 1.00 73.35 H new ATOM 0 HA GLU A 17 22.280 -0.362 -5.662 1.00 51.53 H new ATOM 0 HB2 GLU A 17 23.585 2.149 -4.538 1.00 21.43 H new ATOM 0 HB3 GLU A 17 24.437 0.748 -5.157 1.00 21.43 H new ATOM 0 HG2 GLU A 17 22.579 2.510 -6.792 1.00 4.14 H new ATOM 0 HG3 GLU A 17 24.327 2.643 -6.773 1.00 4.14 H new ATOM 212 N GLY A 18 21.307 -0.424 -2.934 1.00 31.54 N ATOM 213 CA GLY A 18 21.313 -0.979 -1.593 1.00 22.24 C ATOM 214 C GLY A 18 21.432 -2.490 -1.591 1.00 31.32 C ATOM 215 O GLY A 18 22.183 -3.061 -2.382 1.00 22.31 O ATOM 0 H GLY A 18 20.381 -0.302 -3.343 1.00 31.54 H new ATOM 0 HA2 GLY A 18 22.143 -0.552 -1.030 1.00 22.24 H new ATOM 0 HA3 GLY A 18 20.396 -0.689 -1.079 1.00 22.24 H new ATOM 219 N ILE A 19 20.691 -3.139 -0.699 1.00 74.34 N ATOM 220 CA ILE A 19 20.717 -4.593 -0.598 1.00 61.20 C ATOM 221 C ILE A 19 20.101 -5.242 -1.833 1.00 51.40 C ATOM 222 O ILE A 19 20.457 -6.359 -2.203 1.00 63.44 O ATOM 223 CB ILE A 19 19.967 -5.084 0.654 1.00 14.01 C ATOM 224 CG1 ILE A 19 20.583 -4.477 1.916 1.00 44.22 C ATOM 225 CG2 ILE A 19 19.991 -6.604 0.725 1.00 50.54 C ATOM 226 CD1 ILE A 19 19.744 -4.681 3.157 1.00 14.33 C ATOM 0 H ILE A 19 20.065 -2.681 -0.036 1.00 74.34 H new ATOM 0 HA ILE A 19 21.765 -4.885 -0.522 1.00 61.20 H new ATOM 0 HB ILE A 19 18.929 -4.759 0.587 1.00 14.01 H new ATOM 0 HG12 ILE A 19 21.568 -4.916 2.077 1.00 44.22 H new ATOM 0 HG13 ILE A 19 20.732 -3.409 1.760 1.00 44.22 H new ATOM 0 HG21 ILE A 19 19.457 -6.935 1.616 1.00 50.54 H new ATOM 0 HG22 ILE A 19 19.510 -7.017 -0.161 1.00 50.54 H new ATOM 0 HG23 ILE A 19 21.024 -6.950 0.772 1.00 50.54 H new ATOM 0 HD11 ILE A 19 20.242 -4.225 4.012 1.00 14.33 H new ATOM 0 HD12 ILE A 19 18.768 -4.217 3.016 1.00 14.33 H new ATOM 0 HD13 ILE A 19 19.616 -5.748 3.338 1.00 14.33 H new ATOM 238 N GLY A 20 19.174 -4.531 -2.468 1.00 41.43 N ATOM 239 CA GLY A 20 18.524 -5.052 -3.656 1.00 61.04 C ATOM 240 C GLY A 20 17.110 -4.532 -3.819 1.00 34.12 C ATOM 241 O GLY A 20 16.721 -3.559 -3.173 1.00 53.22 O ATOM 0 H GLY A 20 18.862 -3.603 -2.181 1.00 41.43 H new ATOM 0 HA2 GLY A 20 19.110 -4.783 -4.535 1.00 61.04 H new ATOM 0 HA3 GLY A 20 18.504 -6.141 -3.607 1.00 61.04 H new ATOM 245 N SER A 21 16.338 -5.181 -4.685 1.00 30.00 N ATOM 246 CA SER A 21 14.960 -4.775 -4.935 1.00 11.03 C ATOM 247 C SER A 21 14.121 -4.890 -3.665 1.00 43.53 C ATOM 248 O SER A 21 13.117 -4.194 -3.506 1.00 20.44 O ATOM 249 CB SER A 21 14.346 -5.632 -6.044 1.00 5.32 C ATOM 250 OG SER A 21 14.158 -6.968 -5.611 1.00 13.22 O ATOM 0 H SER A 21 16.644 -5.990 -5.225 1.00 30.00 H new ATOM 0 HA SER A 21 14.967 -3.732 -5.253 1.00 11.03 H new ATOM 0 HB2 SER A 21 13.390 -5.207 -6.349 1.00 5.32 H new ATOM 0 HB3 SER A 21 14.995 -5.618 -6.920 1.00 5.32 H new ATOM 0 HG SER A 21 13.763 -7.495 -6.337 1.00 13.22 H new ATOM 255 N LEU A 22 14.540 -5.772 -2.765 1.00 5.43 N ATOM 256 CA LEU A 22 13.829 -5.979 -1.508 1.00 42.21 C ATOM 257 C LEU A 22 13.645 -4.661 -0.763 1.00 4.24 C ATOM 258 O LEU A 22 12.539 -4.322 -0.342 1.00 70.21 O ATOM 259 CB LEU A 22 14.588 -6.974 -0.628 1.00 75.12 C ATOM 260 CG LEU A 22 14.656 -8.411 -1.146 1.00 62.20 C ATOM 261 CD1 LEU A 22 15.659 -9.222 -0.340 1.00 2.31 C ATOM 262 CD2 LEU A 22 13.281 -9.061 -1.099 1.00 22.44 C ATOM 0 H LEU A 22 15.368 -6.355 -2.882 1.00 5.43 H new ATOM 0 HA LEU A 22 12.844 -6.385 -1.739 1.00 42.21 H new ATOM 0 HB2 LEU A 22 15.606 -6.608 -0.495 1.00 75.12 H new ATOM 0 HB3 LEU A 22 14.122 -6.986 0.358 1.00 75.12 H new ATOM 0 HG LEU A 22 14.989 -8.387 -2.184 1.00 62.20 H new ATOM 0 HD11 LEU A 22 15.694 -10.242 -0.723 1.00 2.31 H new ATOM 0 HD12 LEU A 22 16.646 -8.768 -0.426 1.00 2.31 H new ATOM 0 HD13 LEU A 22 15.357 -9.238 0.707 1.00 2.31 H new ATOM 0 HD21 LEU A 22 13.349 -10.083 -1.471 1.00 22.44 H new ATOM 0 HD22 LEU A 22 12.919 -9.073 -0.071 1.00 22.44 H new ATOM 0 HD23 LEU A 22 12.589 -8.493 -1.721 1.00 22.44 H new ATOM 274 N VAL A 23 14.737 -3.919 -0.604 1.00 62.30 N ATOM 275 CA VAL A 23 14.696 -2.636 0.088 1.00 62.44 C ATOM 276 C VAL A 23 14.245 -1.521 -0.849 1.00 64.32 C ATOM 277 O VAL A 23 13.999 -0.396 -0.418 1.00 52.30 O ATOM 278 CB VAL A 23 16.072 -2.272 0.677 1.00 71.23 C ATOM 279 CG1 VAL A 23 17.073 -1.996 -0.435 1.00 12.12 C ATOM 280 CG2 VAL A 23 15.952 -1.075 1.607 1.00 3.15 C ATOM 0 H VAL A 23 15.661 -4.185 -0.945 1.00 62.30 H new ATOM 0 HA VAL A 23 13.977 -2.737 0.901 1.00 62.44 H new ATOM 0 HB VAL A 23 16.436 -3.120 1.258 1.00 71.23 H new ATOM 0 HG11 VAL A 23 18.039 -1.741 0.000 1.00 12.12 H new ATOM 0 HG12 VAL A 23 17.179 -2.884 -1.058 1.00 12.12 H new ATOM 0 HG13 VAL A 23 16.719 -1.165 -1.045 1.00 12.12 H new ATOM 0 HG21 VAL A 23 16.933 -0.831 2.015 1.00 3.15 H new ATOM 0 HG22 VAL A 23 15.567 -0.220 1.052 1.00 3.15 H new ATOM 0 HG23 VAL A 23 15.270 -1.315 2.423 1.00 3.15 H new ATOM 290 N GLY A 24 14.139 -1.843 -2.135 1.00 42.51 N ATOM 291 CA GLY A 24 13.718 -0.857 -3.114 1.00 34.25 C ATOM 292 C GLY A 24 12.209 -0.730 -3.196 1.00 23.51 C ATOM 293 O GLY A 24 11.679 0.367 -3.369 1.00 12.43 O ATOM 0 H GLY A 24 14.337 -2.768 -2.516 1.00 42.51 H new ATOM 0 HA2 GLY A 24 14.148 0.111 -2.858 1.00 34.25 H new ATOM 0 HA3 GLY A 24 14.110 -1.131 -4.093 1.00 34.25 H new ATOM 297 N THR A 25 11.515 -1.857 -3.074 1.00 34.42 N ATOM 298 CA THR A 25 10.059 -1.869 -3.138 1.00 53.42 C ATOM 299 C THR A 25 9.455 -0.948 -2.084 1.00 74.10 C ATOM 300 O THR A 25 8.321 -0.490 -2.223 1.00 32.13 O ATOM 301 CB THR A 25 9.499 -3.290 -2.944 1.00 33.33 C ATOM 302 OG1 THR A 25 9.614 -3.679 -1.570 1.00 43.33 O ATOM 303 CG2 THR A 25 10.238 -4.288 -3.822 1.00 62.11 C ATOM 0 H THR A 25 11.938 -2.774 -2.930 1.00 34.42 H new ATOM 0 HA THR A 25 9.784 -1.511 -4.130 1.00 53.42 H new ATOM 0 HB THR A 25 8.448 -3.285 -3.233 1.00 33.33 H new ATOM 0 HG1 THR A 25 10.558 -3.823 -1.349 1.00 43.33 H new ATOM 0 HG21 THR A 25 9.825 -5.285 -3.667 1.00 62.11 H new ATOM 0 HG22 THR A 25 10.124 -4.006 -4.869 1.00 62.11 H new ATOM 0 HG23 THR A 25 11.296 -4.289 -3.560 1.00 62.11 H new ATOM 310 N ALA A 26 10.219 -0.680 -1.031 1.00 23.54 N ATOM 311 CA ALA A 26 9.760 0.188 0.046 1.00 12.10 C ATOM 312 C ALA A 26 9.968 1.657 -0.307 1.00 24.13 C ATOM 313 O ALA A 26 9.202 2.522 0.117 1.00 4.55 O ATOM 314 CB ALA A 26 10.479 -0.153 1.343 1.00 43.44 C ATOM 0 H ALA A 26 11.160 -1.052 -0.901 1.00 23.54 H new ATOM 0 HA ALA A 26 8.691 0.022 0.183 1.00 12.10 H new ATOM 0 HB1 ALA A 26 10.126 0.503 2.138 1.00 43.44 H new ATOM 0 HB2 ALA A 26 10.275 -1.190 1.611 1.00 43.44 H new ATOM 0 HB3 ALA A 26 11.552 -0.017 1.210 1.00 43.44 H new ATOM 320 N PHE A 27 11.010 1.932 -1.085 1.00 21.42 N ATOM 321 CA PHE A 27 11.320 3.297 -1.493 1.00 64.31 C ATOM 322 C PHE A 27 10.157 3.911 -2.266 1.00 13.13 C ATOM 323 O PHE A 27 9.972 5.129 -2.269 1.00 72.32 O ATOM 324 CB PHE A 27 12.586 3.319 -2.352 1.00 42.33 C ATOM 325 CG PHE A 27 13.843 3.550 -1.562 1.00 52.14 C ATOM 326 CD1 PHE A 27 14.161 2.735 -0.488 1.00 51.00 C ATOM 327 CD2 PHE A 27 14.706 4.582 -1.895 1.00 20.34 C ATOM 328 CE1 PHE A 27 15.316 2.946 0.241 1.00 61.22 C ATOM 329 CE2 PHE A 27 15.863 4.797 -1.170 1.00 10.14 C ATOM 330 CZ PHE A 27 16.169 3.977 -0.101 1.00 52.21 C ATOM 0 H PHE A 27 11.654 1.228 -1.445 1.00 21.42 H new ATOM 0 HA PHE A 27 11.488 3.889 -0.594 1.00 64.31 H new ATOM 0 HB2 PHE A 27 12.670 2.372 -2.885 1.00 42.33 H new ATOM 0 HB3 PHE A 27 12.491 4.101 -3.105 1.00 42.33 H new ATOM 0 HD1 PHE A 27 13.499 1.926 -0.217 1.00 51.00 H new ATOM 0 HD2 PHE A 27 14.472 5.225 -2.730 1.00 20.34 H new ATOM 0 HE1 PHE A 27 15.551 2.305 1.078 1.00 61.22 H new ATOM 0 HE2 PHE A 27 16.527 5.605 -1.439 1.00 10.14 H new ATOM 0 HZ PHE A 27 17.073 4.142 0.466 1.00 52.21 H new HETATM 340 N DTH A 28 9.374 3.060 -2.921 1.00 71.50 N HETATM 341 CA DTH A 28 8.228 3.517 -3.697 1.00 21.30 C HETATM 342 CB DTH A 28 8.650 4.530 -4.777 1.00 53.45 C HETATM 343 CG2 DTH A 28 7.578 4.656 -5.849 1.00 73.04 C HETATM 344 OG1 DTH A 28 9.885 4.123 -5.376 1.00 71.33 O HETATM 345 C DTH A 28 7.176 4.157 -2.799 1.00 31.13 C HETATM 346 O DTH A 28 6.273 4.845 -3.276 1.00 52.21 O HETATM 0 HG23 DTH A 28 7.419 3.686 -6.321 1.00 73.04 H new HETATM 0 HG22 DTH A 28 6.647 4.995 -5.395 1.00 73.04 H new HETATM 0 HG21 DTH A 28 7.898 5.377 -6.601 1.00 73.04 H new HETATM 0 HG1 DTH A 28 10.145 4.772 -6.063 1.00 71.33 H new HETATM 0 HB DTH A 28 8.781 5.501 -4.300 1.00 53.45 H new ATOM 353 N LEU A 29 7.297 3.926 -1.496 1.00 61.12 N ATOM 354 CA LEU A 29 6.355 4.480 -0.530 1.00 2.21 C ATOM 355 C LEU A 29 6.701 5.929 -0.202 1.00 54.43 C ATOM 356 O LEU A 29 5.978 6.851 -0.579 1.00 62.05 O ATOM 357 CB LEU A 29 6.355 3.642 0.750 1.00 54.32 C ATOM 358 CG LEU A 29 5.827 2.213 0.616 1.00 11.42 C ATOM 359 CD1 LEU A 29 6.147 1.407 1.865 1.00 1.14 C ATOM 360 CD2 LEU A 29 4.328 2.221 0.354 1.00 61.34 C ATOM 0 H LEU A 29 8.038 3.359 -1.084 1.00 61.12 H new ATOM 0 HA LEU A 29 5.360 4.455 -0.974 1.00 2.21 H new ATOM 0 HB2 LEU A 29 7.375 3.597 1.131 1.00 54.32 H new ATOM 0 HB3 LEU A 29 5.757 4.160 1.500 1.00 54.32 H new ATOM 0 HG LEU A 29 6.322 1.741 -0.233 1.00 11.42 H new ATOM 0 HD11 LEU A 29 5.764 0.393 1.752 1.00 1.14 H new ATOM 0 HD12 LEU A 29 7.227 1.373 2.009 1.00 1.14 H new ATOM 0 HD13 LEU A 29 5.680 1.877 2.731 1.00 1.14 H new ATOM 0 HD21 LEU A 29 3.969 1.196 0.261 1.00 61.34 H new ATOM 0 HD22 LEU A 29 3.816 2.711 1.182 1.00 61.34 H new ATOM 0 HD23 LEU A 29 4.123 2.762 -0.570 1.00 61.34 H new ATOM 372 N GLY A 30 7.812 6.123 0.501 1.00 2.11 N ATOM 373 CA GLY A 30 8.235 7.462 0.866 1.00 44.52 C ATOM 374 C GLY A 30 9.456 7.460 1.764 1.00 2.42 C ATOM 375 O GLY A 30 10.544 7.066 1.344 1.00 51.33 O ATOM 0 H GLY A 30 8.427 5.376 0.824 1.00 2.11 H new ATOM 0 HA2 GLY A 30 8.454 8.030 -0.038 1.00 44.52 H new ATOM 0 HA3 GLY A 30 7.416 7.973 1.373 1.00 44.52 H new TER 379 GLY A 30