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= 0.168 K(o=0.17,f=-3.9!) USER MOD Single : A 12 SER OG : rot -51:sc= 0.0642 USER MOD Single : A 16 SER OG : rot -55:sc= 0.409 USER MOD Single : A 21 SER OG : rot 180:sc= -0.0697 USER MOD Single : A 25 THR OG1 : rot -79:sc= 0.269 USER MOD Single : A 28 DTH OG1 : rot 20:sc= 0.755 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.903 -2.338 -2.323 1.00 14.42 N ATOM 2 CA GLY A 1 -0.267 -1.483 -2.406 1.00 74.05 C ATOM 3 C GLY A 1 -0.594 -1.085 -3.832 1.00 44.41 C ATOM 4 O GLY A 1 -1.292 -1.808 -4.541 1.00 40.32 O ATOM 0 H1 GLY A 1 1.085 -2.582 -1.329 1.00 14.42 H new ATOM 0 H2 GLY A 1 0.737 -3.208 -2.868 1.00 14.42 H new ATOM 0 H3 GLY A 1 1.727 -1.837 -2.713 1.00 14.42 H new ATOM 0 HA2 GLY A 1 -1.122 -2.000 -1.971 1.00 74.05 H new ATOM 0 HA3 GLY A 1 -0.100 -0.585 -1.811 1.00 74.05 H new ATOM 8 N ASN A 2 -0.088 0.070 -4.253 1.00 11.44 N ATOM 9 CA ASN A 2 -0.332 0.565 -5.603 1.00 2.13 C ATOM 10 C ASN A 2 0.608 -0.100 -6.604 1.00 2.24 C ATOM 11 O ASN A 2 1.756 -0.407 -6.283 1.00 72.30 O ATOM 12 CB ASN A 2 -0.155 2.084 -5.651 1.00 51.14 C ATOM 13 CG ASN A 2 -1.017 2.733 -6.717 1.00 74.30 C ATOM 14 OD1 ASN A 2 -0.727 2.637 -7.910 1.00 31.55 O ATOM 15 ND2 ASN A 2 -2.085 3.398 -6.290 1.00 45.03 N ATOM 0 H ASN A 2 0.493 0.680 -3.679 1.00 11.44 H new ATOM 0 HA ASN A 2 -1.358 0.317 -5.875 1.00 2.13 H new ATOM 0 HB2 ASN A 2 -0.405 2.507 -4.678 1.00 51.14 H new ATOM 0 HB3 ASN A 2 0.892 2.319 -5.841 1.00 51.14 H new ATOM 0 HD21 ASN A 2 -2.703 3.855 -6.961 1.00 45.03 H new ATOM 0 HD22 ASN A 2 -2.287 3.452 -5.292 1.00 45.03 H new ATOM 22 N ALA A 3 0.113 -0.318 -7.817 1.00 40.15 N ATOM 23 CA ALA A 3 0.909 -0.943 -8.866 1.00 70.52 C ATOM 24 C ALA A 3 2.069 -0.046 -9.284 1.00 70.20 C ATOM 25 O ALA A 3 3.092 -0.525 -9.771 1.00 64.43 O ATOM 26 CB ALA A 3 0.035 -1.273 -10.067 1.00 54.51 C ATOM 0 H ALA A 3 -0.836 -0.071 -8.098 1.00 40.15 H new ATOM 0 HA ALA A 3 1.325 -1.869 -8.468 1.00 70.52 H new ATOM 0 HB1 ALA A 3 0.643 -1.739 -10.842 1.00 54.51 H new ATOM 0 HB2 ALA A 3 -0.756 -1.960 -9.764 1.00 54.51 H new ATOM 0 HB3 ALA A 3 -0.409 -0.357 -10.456 1.00 54.51 H new ATOM 32 N ALA A 4 1.902 1.258 -9.091 1.00 34.03 N ATOM 33 CA ALA A 4 2.936 2.222 -9.446 1.00 74.25 C ATOM 34 C ALA A 4 4.156 2.077 -8.543 1.00 73.54 C ATOM 35 O ALA A 4 5.295 2.131 -9.008 1.00 12.11 O ATOM 36 CB ALA A 4 2.386 3.638 -9.370 1.00 15.32 C ATOM 0 H ALA A 4 1.060 1.671 -8.690 1.00 34.03 H new ATOM 0 HA ALA A 4 3.249 2.020 -10.470 1.00 74.25 H new ATOM 0 HB1 ALA A 4 3.169 4.347 -9.638 1.00 15.32 H new ATOM 0 HB2 ALA A 4 1.551 3.741 -10.062 1.00 15.32 H new ATOM 0 HB3 ALA A 4 2.044 3.841 -8.355 1.00 15.32 H new ATOM 42 N CYS A 5 3.910 1.892 -7.250 1.00 64.15 N ATOM 43 CA CYS A 5 4.989 1.740 -6.281 1.00 73.12 C ATOM 44 C CYS A 5 5.831 0.507 -6.594 1.00 22.43 C ATOM 45 O CYS A 5 7.059 0.544 -6.516 1.00 43.22 O ATOM 46 CB CYS A 5 4.419 1.636 -4.865 1.00 52.41 C ATOM 47 SG CYS A 5 5.654 1.871 -3.547 1.00 44.23 S ATOM 0 H CYS A 5 2.973 1.844 -6.849 1.00 64.15 H new ATOM 0 HA CYS A 5 5.628 2.620 -6.345 1.00 73.12 H new ATOM 0 HB2 CYS A 5 3.631 2.380 -4.747 1.00 52.41 H new ATOM 0 HB3 CYS A 5 3.955 0.657 -4.743 1.00 52.41 H new ATOM 52 N VAL A 6 5.162 -0.586 -6.948 1.00 21.25 N ATOM 53 CA VAL A 6 5.848 -1.831 -7.273 1.00 42.23 C ATOM 54 C VAL A 6 6.868 -1.621 -8.387 1.00 3.24 C ATOM 55 O VAL A 6 8.005 -2.086 -8.297 1.00 31.05 O ATOM 56 CB VAL A 6 4.853 -2.924 -7.704 1.00 33.43 C ATOM 57 CG1 VAL A 6 5.588 -4.210 -8.050 1.00 3.00 C ATOM 58 CG2 VAL A 6 3.823 -3.167 -6.610 1.00 62.35 C ATOM 0 H VAL A 6 4.145 -0.634 -7.017 1.00 21.25 H new ATOM 0 HA VAL A 6 6.363 -2.155 -6.368 1.00 42.23 H new ATOM 0 HB VAL A 6 4.329 -2.582 -8.597 1.00 33.43 H new ATOM 0 HG11 VAL A 6 4.868 -4.971 -8.352 1.00 3.00 H new ATOM 0 HG12 VAL A 6 6.283 -4.023 -8.868 1.00 3.00 H new ATOM 0 HG13 VAL A 6 6.140 -4.559 -7.178 1.00 3.00 H new ATOM 0 HG21 VAL A 6 3.127 -3.942 -6.931 1.00 62.35 H new ATOM 0 HG22 VAL A 6 4.329 -3.487 -5.699 1.00 62.35 H new ATOM 0 HG23 VAL A 6 3.274 -2.245 -6.416 1.00 62.35 H new ATOM 68 N ILE A 7 6.455 -0.917 -9.435 1.00 70.22 N ATOM 69 CA ILE A 7 7.334 -0.644 -10.566 1.00 33.14 C ATOM 70 C ILE A 7 8.502 0.244 -10.152 1.00 1.13 C ATOM 71 O ILE A 7 9.589 0.163 -10.721 1.00 65.23 O ATOM 72 CB ILE A 7 6.572 0.034 -11.720 1.00 30.31 C ATOM 73 CG1 ILE A 7 5.408 -0.847 -12.179 1.00 24.51 C ATOM 74 CG2 ILE A 7 7.514 0.322 -12.879 1.00 2.30 C ATOM 75 CD1 ILE A 7 4.373 -0.105 -12.995 1.00 24.02 C ATOM 0 H ILE A 7 5.518 -0.525 -9.525 1.00 70.22 H new ATOM 0 HA ILE A 7 7.716 -1.606 -10.909 1.00 33.14 H new ATOM 0 HB ILE A 7 6.167 0.981 -11.362 1.00 30.31 H new ATOM 0 HG12 ILE A 7 5.800 -1.674 -12.771 1.00 24.51 H new ATOM 0 HG13 ILE A 7 4.925 -1.282 -11.304 1.00 24.51 H new ATOM 0 HG21 ILE A 7 6.961 0.801 -13.687 1.00 2.30 H new ATOM 0 HG22 ILE A 7 8.312 0.984 -12.543 1.00 2.30 H new ATOM 0 HG23 ILE A 7 7.945 -0.612 -13.239 1.00 2.30 H new ATOM 0 HD11 ILE A 7 3.578 -0.792 -13.286 1.00 24.02 H new ATOM 0 HD12 ILE A 7 3.953 0.705 -12.399 1.00 24.02 H new ATOM 0 HD13 ILE A 7 4.841 0.307 -13.889 1.00 24.02 H new ATOM 87 N GLY A 8 8.270 1.092 -9.154 1.00 74.11 N ATOM 88 CA GLY A 8 9.313 1.982 -8.679 1.00 55.31 C ATOM 89 C GLY A 8 10.405 1.247 -7.928 1.00 12.21 C ATOM 90 O GLY A 8 11.516 1.756 -7.778 1.00 62.11 O ATOM 0 H GLY A 8 7.378 1.178 -8.666 1.00 74.11 H new ATOM 0 HA2 GLY A 8 9.751 2.509 -9.527 1.00 55.31 H new ATOM 0 HA3 GLY A 8 8.873 2.737 -8.027 1.00 55.31 H new ATOM 94 N CYS A 9 10.089 0.047 -7.452 1.00 40.33 N ATOM 95 CA CYS A 9 11.051 -0.759 -6.710 1.00 74.03 C ATOM 96 C CYS A 9 12.190 -1.218 -7.616 1.00 54.23 C ATOM 97 O CYS A 9 13.356 -1.198 -7.222 1.00 41.53 O ATOM 98 CB CYS A 9 10.358 -1.973 -6.089 1.00 33.40 C ATOM 99 SG CYS A 9 9.198 -1.561 -4.746 1.00 25.35 S ATOM 0 H CYS A 9 9.174 -0.389 -7.567 1.00 40.33 H new ATOM 0 HA CYS A 9 11.469 -0.141 -5.915 1.00 74.03 H new ATOM 0 HB2 CYS A 9 9.818 -2.508 -6.870 1.00 33.40 H new ATOM 0 HB3 CYS A 9 11.117 -2.653 -5.703 1.00 33.40 H new ATOM 104 N ILE A 10 11.843 -1.630 -8.831 1.00 34.54 N ATOM 105 CA ILE A 10 12.835 -2.093 -9.793 1.00 4.35 C ATOM 106 C ILE A 10 13.786 -0.967 -10.186 1.00 12.24 C ATOM 107 O ILE A 10 14.926 -1.211 -10.577 1.00 62.21 O ATOM 108 CB ILE A 10 12.170 -2.654 -11.063 1.00 32.43 C ATOM 109 CG1 ILE A 10 11.168 -3.752 -10.697 1.00 64.03 C ATOM 110 CG2 ILE A 10 13.224 -3.189 -12.021 1.00 32.12 C ATOM 111 CD1 ILE A 10 9.729 -3.287 -10.714 1.00 2.21 C ATOM 0 H ILE A 10 10.882 -1.652 -9.172 1.00 34.54 H new ATOM 0 HA ILE A 10 13.398 -2.889 -9.306 1.00 4.35 H new ATOM 0 HB ILE A 10 11.632 -1.847 -11.560 1.00 32.43 H new ATOM 0 HG12 ILE A 10 11.281 -4.583 -11.394 1.00 64.03 H new ATOM 0 HG13 ILE A 10 11.406 -4.134 -9.704 1.00 64.03 H new ATOM 0 HG21 ILE A 10 12.738 -3.582 -12.914 1.00 32.12 H new ATOM 0 HG22 ILE A 10 13.903 -2.384 -12.302 1.00 32.12 H new ATOM 0 HG23 ILE A 10 13.787 -3.985 -11.534 1.00 32.12 H new ATOM 0 HD11 ILE A 10 9.075 -4.117 -10.445 1.00 2.21 H new ATOM 0 HD12 ILE A 10 9.600 -2.476 -9.997 1.00 2.21 H new ATOM 0 HD13 ILE A 10 9.473 -2.932 -11.712 1.00 2.21 H new ATOM 123 N GLY A 11 13.308 0.269 -10.077 1.00 12.23 N ATOM 124 CA GLY A 11 14.128 1.415 -10.423 1.00 3.03 C ATOM 125 C GLY A 11 14.860 1.987 -9.225 1.00 11.22 C ATOM 126 O GLY A 11 15.868 2.677 -9.376 1.00 41.10 O ATOM 0 H GLY A 11 12.367 0.497 -9.755 1.00 12.23 H new ATOM 0 HA2 GLY A 11 14.853 1.123 -11.183 1.00 3.03 H new ATOM 0 HA3 GLY A 11 13.499 2.188 -10.864 1.00 3.03 H new ATOM 130 N SER A 12 14.351 1.702 -8.031 1.00 15.14 N ATOM 131 CA SER A 12 14.959 2.198 -6.802 1.00 22.12 C ATOM 132 C SER A 12 16.090 1.280 -6.347 1.00 11.21 C ATOM 133 O SER A 12 17.039 1.720 -5.697 1.00 62.04 O ATOM 134 CB SER A 12 13.907 2.315 -5.698 1.00 13.14 C ATOM 135 OG SER A 12 13.786 1.101 -4.977 1.00 73.34 O ATOM 0 H SER A 12 13.519 1.130 -7.888 1.00 15.14 H new ATOM 0 HA SER A 12 15.374 3.185 -7.004 1.00 22.12 H new ATOM 0 HB2 SER A 12 14.179 3.121 -5.016 1.00 13.14 H new ATOM 0 HB3 SER A 12 12.944 2.579 -6.135 1.00 13.14 H new ATOM 0 HG SER A 12 13.667 0.358 -5.605 1.00 73.34 H new ATOM 141 N CYS A 13 15.981 0.002 -6.693 1.00 22.23 N ATOM 142 CA CYS A 13 16.993 -0.980 -6.321 1.00 34.22 C ATOM 143 C CYS A 13 18.209 -0.882 -7.237 1.00 73.34 C ATOM 144 O CYS A 13 19.350 -0.884 -6.775 1.00 52.24 O ATOM 145 CB CYS A 13 16.408 -2.393 -6.380 1.00 50.20 C ATOM 146 SG CYS A 13 15.814 -3.020 -4.776 1.00 3.41 S ATOM 0 H CYS A 13 15.202 -0.378 -7.231 1.00 22.23 H new ATOM 0 HA CYS A 13 17.312 -0.768 -5.300 1.00 34.22 H new ATOM 0 HB2 CYS A 13 15.581 -2.403 -7.090 1.00 50.20 H new ATOM 0 HB3 CYS A 13 17.168 -3.073 -6.765 1.00 50.20 H new ATOM 151 N VAL A 14 17.956 -0.797 -8.540 1.00 30.03 N ATOM 152 CA VAL A 14 19.029 -0.697 -9.522 1.00 10.13 C ATOM 153 C VAL A 14 19.985 0.439 -9.177 1.00 40.52 C ATOM 154 O VAL A 14 21.199 0.312 -9.337 1.00 4.15 O ATOM 155 CB VAL A 14 18.472 -0.473 -10.940 1.00 44.33 C ATOM 156 CG1 VAL A 14 17.572 0.753 -10.973 1.00 60.22 C ATOM 157 CG2 VAL A 14 19.609 -0.337 -11.943 1.00 14.24 C ATOM 0 H VAL A 14 17.017 -0.795 -8.939 1.00 30.03 H new ATOM 0 HA VAL A 14 19.570 -1.643 -9.498 1.00 10.13 H new ATOM 0 HB VAL A 14 17.874 -1.341 -11.218 1.00 44.33 H new ATOM 0 HG11 VAL A 14 17.188 0.895 -11.983 1.00 60.22 H new ATOM 0 HG12 VAL A 14 16.739 0.611 -10.285 1.00 60.22 H new ATOM 0 HG13 VAL A 14 18.144 1.632 -10.675 1.00 60.22 H new ATOM 0 HG21 VAL A 14 19.198 -0.179 -12.940 1.00 14.24 H new ATOM 0 HG22 VAL A 14 20.235 0.512 -11.670 1.00 14.24 H new ATOM 0 HG23 VAL A 14 20.209 -1.247 -11.938 1.00 14.24 H new ATOM 167 N ILE A 15 19.429 1.550 -8.704 1.00 64.20 N ATOM 168 CA ILE A 15 20.233 2.708 -8.335 1.00 42.43 C ATOM 169 C ILE A 15 21.088 2.416 -7.107 1.00 62.10 C ATOM 170 O ILE A 15 22.161 2.994 -6.933 1.00 21.31 O ATOM 171 CB ILE A 15 19.351 3.938 -8.052 1.00 12.45 C ATOM 172 CG1 ILE A 15 18.482 4.262 -9.269 1.00 31.33 C ATOM 173 CG2 ILE A 15 20.214 5.134 -7.677 1.00 53.22 C ATOM 174 CD1 ILE A 15 17.348 5.215 -8.965 1.00 54.43 C ATOM 0 H ILE A 15 18.426 1.672 -8.568 1.00 64.20 H new ATOM 0 HA ILE A 15 20.883 2.924 -9.183 1.00 42.43 H new ATOM 0 HB ILE A 15 18.695 3.710 -7.212 1.00 12.45 H new ATOM 0 HG12 ILE A 15 19.109 4.694 -10.049 1.00 31.33 H new ATOM 0 HG13 ILE A 15 18.070 3.335 -9.668 1.00 31.33 H new ATOM 0 HG21 ILE A 15 19.576 5.996 -7.480 1.00 53.22 H new ATOM 0 HG22 ILE A 15 20.793 4.899 -6.784 1.00 53.22 H new ATOM 0 HG23 ILE A 15 20.892 5.365 -8.498 1.00 53.22 H new ATOM 0 HD11 ILE A 15 16.774 5.399 -9.873 1.00 54.43 H new ATOM 0 HD12 ILE A 15 16.698 4.777 -8.208 1.00 54.43 H new ATOM 0 HD13 ILE A 15 17.753 6.157 -8.594 1.00 54.43 H new ATOM 186 N SER A 16 20.606 1.513 -6.258 1.00 42.45 N ATOM 187 CA SER A 16 21.325 1.145 -5.045 1.00 23.24 C ATOM 188 C SER A 16 22.151 -0.119 -5.265 1.00 43.21 C ATOM 189 O SER A 16 22.355 -0.908 -4.343 1.00 72.14 O ATOM 190 CB SER A 16 20.344 0.932 -3.890 1.00 63.42 C ATOM 191 OG SER A 16 21.027 0.827 -2.653 1.00 45.21 O ATOM 0 H SER A 16 19.721 1.023 -6.389 1.00 42.45 H new ATOM 0 HA SER A 16 22.002 1.961 -4.792 1.00 23.24 H new ATOM 0 HB2 SER A 16 19.639 1.762 -3.850 1.00 63.42 H new ATOM 0 HB3 SER A 16 19.762 0.027 -4.065 1.00 63.42 H new ATOM 0 HG SER A 16 21.698 0.115 -2.709 1.00 45.21 H new ATOM 197 N GLU A 17 22.624 -0.302 -6.494 1.00 22.31 N ATOM 198 CA GLU A 17 23.427 -1.470 -6.836 1.00 63.31 C ATOM 199 C GLU A 17 22.742 -2.755 -6.379 1.00 52.22 C ATOM 200 O GLU A 17 23.401 -3.733 -6.029 1.00 43.42 O ATOM 201 CB GLU A 17 24.815 -1.366 -6.201 1.00 25.21 C ATOM 202 CG GLU A 17 25.547 -0.080 -6.545 1.00 45.01 C ATOM 203 CD GLU A 17 25.683 0.132 -8.040 1.00 64.34 C ATOM 204 OE1 GLU A 17 26.057 -0.831 -8.744 1.00 13.44 O ATOM 205 OE2 GLU A 17 25.417 1.259 -8.507 1.00 71.44 O ATOM 0 H GLU A 17 22.465 0.343 -7.268 1.00 22.31 H new ATOM 0 HA GLU A 17 23.532 -1.501 -7.920 1.00 63.31 H new ATOM 0 HB2 GLU A 17 24.716 -1.439 -5.118 1.00 25.21 H new ATOM 0 HB3 GLU A 17 25.418 -2.215 -6.524 1.00 25.21 H new ATOM 0 HG2 GLU A 17 25.014 0.765 -6.109 1.00 45.01 H new ATOM 0 HG3 GLU A 17 26.539 -0.099 -6.093 1.00 45.01 H new ATOM 212 N GLY A 18 21.412 -2.744 -6.385 1.00 42.40 N ATOM 213 CA GLY A 18 20.659 -3.912 -5.969 1.00 13.12 C ATOM 214 C GLY A 18 21.077 -4.414 -4.601 1.00 72.42 C ATOM 215 O GLY A 18 20.938 -5.600 -4.299 1.00 62.24 O ATOM 0 H GLY A 18 20.843 -1.947 -6.671 1.00 42.40 H new ATOM 0 HA2 GLY A 18 19.596 -3.669 -5.955 1.00 13.12 H new ATOM 0 HA3 GLY A 18 20.794 -4.708 -6.702 1.00 13.12 H new ATOM 219 N ILE A 19 21.591 -3.512 -3.773 1.00 1.12 N ATOM 220 CA ILE A 19 22.031 -3.871 -2.430 1.00 42.14 C ATOM 221 C ILE A 19 20.842 -4.150 -1.518 1.00 74.42 C ATOM 222 O ILE A 19 20.953 -4.896 -0.546 1.00 70.22 O ATOM 223 CB ILE A 19 22.894 -2.759 -1.804 1.00 73.04 C ATOM 224 CG1 ILE A 19 24.123 -2.487 -2.673 1.00 64.24 C ATOM 225 CG2 ILE A 19 23.310 -3.143 -0.393 1.00 25.43 C ATOM 226 CD1 ILE A 19 24.742 -1.127 -2.437 1.00 54.00 C ATOM 0 H ILE A 19 21.713 -2.527 -4.008 1.00 1.12 H new ATOM 0 HA ILE A 19 22.632 -4.775 -2.526 1.00 42.14 H new ATOM 0 HB ILE A 19 22.301 -1.846 -1.751 1.00 73.04 H new ATOM 0 HG12 ILE A 19 24.871 -3.256 -2.481 1.00 64.24 H new ATOM 0 HG13 ILE A 19 23.842 -2.572 -3.723 1.00 64.24 H new ATOM 0 HG21 ILE A 19 23.919 -2.347 0.036 1.00 25.43 H new ATOM 0 HG22 ILE A 19 22.421 -3.291 0.221 1.00 25.43 H new ATOM 0 HG23 ILE A 19 23.888 -4.067 -0.423 1.00 25.43 H new ATOM 0 HD11 ILE A 19 25.608 -1.004 -3.087 1.00 54.00 H new ATOM 0 HD12 ILE A 19 24.009 -0.351 -2.657 1.00 54.00 H new ATOM 0 HD13 ILE A 19 25.055 -1.045 -1.396 1.00 54.00 H new ATOM 238 N GLY A 20 19.701 -3.547 -1.840 1.00 62.11 N ATOM 239 CA GLY A 20 18.506 -3.745 -1.041 1.00 1.31 C ATOM 240 C GLY A 20 17.237 -3.655 -1.864 1.00 54.23 C ATOM 241 O GLY A 20 16.445 -2.727 -1.697 1.00 74.51 O ATOM 0 H GLY A 20 19.583 -2.925 -2.640 1.00 62.11 H new ATOM 0 HA2 GLY A 20 18.553 -4.721 -0.558 1.00 1.31 H new ATOM 0 HA3 GLY A 20 18.475 -2.998 -0.248 1.00 1.31 H new ATOM 245 N SER A 21 17.043 -4.620 -2.757 1.00 73.04 N ATOM 246 CA SER A 21 15.863 -4.643 -3.614 1.00 50.01 C ATOM 247 C SER A 21 14.600 -4.884 -2.793 1.00 71.20 C ATOM 248 O SER A 21 13.587 -4.209 -2.978 1.00 15.21 O ATOM 249 CB SER A 21 16.004 -5.728 -4.684 1.00 5.42 C ATOM 250 OG SER A 21 16.067 -7.016 -4.098 1.00 74.51 O ATOM 0 H SER A 21 17.688 -5.396 -2.906 1.00 73.04 H new ATOM 0 HA SER A 21 15.779 -3.671 -4.101 1.00 50.01 H new ATOM 0 HB2 SER A 21 15.159 -5.678 -5.371 1.00 5.42 H new ATOM 0 HB3 SER A 21 16.904 -5.548 -5.272 1.00 5.42 H new ATOM 0 HG SER A 21 16.155 -7.692 -4.802 1.00 74.51 H new ATOM 255 N LEU A 22 14.668 -5.852 -1.885 1.00 50.24 N ATOM 256 CA LEU A 22 13.531 -6.184 -1.034 1.00 54.04 C ATOM 257 C LEU A 22 13.034 -4.952 -0.284 1.00 23.54 C ATOM 258 O LEU A 22 11.845 -4.828 0.008 1.00 52.40 O ATOM 259 CB LEU A 22 13.916 -7.281 -0.040 1.00 55.21 C ATOM 260 CG LEU A 22 12.959 -8.470 0.050 1.00 22.55 C ATOM 261 CD1 LEU A 22 11.597 -8.023 0.557 1.00 11.10 C ATOM 262 CD2 LEU A 22 12.829 -9.154 -1.303 1.00 32.12 C ATOM 0 H LEU A 22 15.499 -6.420 -1.719 1.00 50.24 H new ATOM 0 HA LEU A 22 12.725 -6.547 -1.672 1.00 54.04 H new ATOM 0 HB2 LEU A 22 14.904 -7.655 -0.307 1.00 55.21 H new ATOM 0 HB3 LEU A 22 14.001 -6.833 0.950 1.00 55.21 H new ATOM 0 HG LEU A 22 13.369 -9.188 0.760 1.00 22.55 H new ATOM 0 HD11 LEU A 22 10.930 -8.883 0.614 1.00 11.10 H new ATOM 0 HD12 LEU A 22 11.705 -7.581 1.547 1.00 11.10 H new ATOM 0 HD13 LEU A 22 11.179 -7.284 -0.127 1.00 11.10 H new ATOM 0 HD21 LEU A 22 12.144 -9.998 -1.220 1.00 32.12 H new ATOM 0 HD22 LEU A 22 12.443 -8.444 -2.034 1.00 32.12 H new ATOM 0 HD23 LEU A 22 13.807 -9.511 -1.626 1.00 32.12 H new ATOM 274 N VAL A 23 13.954 -4.043 0.025 1.00 32.41 N ATOM 275 CA VAL A 23 13.609 -2.820 0.739 1.00 44.41 C ATOM 276 C VAL A 23 13.100 -1.749 -0.220 1.00 4.03 C ATOM 277 O VAL A 23 12.301 -0.893 0.157 1.00 70.12 O ATOM 278 CB VAL A 23 14.818 -2.264 1.516 1.00 34.54 C ATOM 279 CG1 VAL A 23 14.437 -0.991 2.256 1.00 45.21 C ATOM 280 CG2 VAL A 23 15.356 -3.310 2.481 1.00 62.32 C ATOM 0 H VAL A 23 14.943 -4.131 -0.208 1.00 32.41 H new ATOM 0 HA VAL A 23 12.819 -3.077 1.445 1.00 44.41 H new ATOM 0 HB VAL A 23 15.606 -2.020 0.803 1.00 34.54 H new ATOM 0 HG11 VAL A 23 15.303 -0.613 2.799 1.00 45.21 H new ATOM 0 HG12 VAL A 23 14.101 -0.241 1.540 1.00 45.21 H new ATOM 0 HG13 VAL A 23 13.633 -1.206 2.960 1.00 45.21 H new ATOM 0 HG21 VAL A 23 16.210 -2.901 3.022 1.00 62.32 H new ATOM 0 HG22 VAL A 23 14.576 -3.586 3.190 1.00 62.32 H new ATOM 0 HG23 VAL A 23 15.669 -4.193 1.923 1.00 62.32 H new ATOM 290 N GLY A 24 13.569 -1.804 -1.463 1.00 5.33 N ATOM 291 CA GLY A 24 13.151 -0.833 -2.457 1.00 74.31 C ATOM 292 C GLY A 24 11.654 -0.857 -2.696 1.00 11.13 C ATOM 293 O GLY A 24 11.034 0.186 -2.909 1.00 23.04 O ATOM 0 H GLY A 24 14.231 -2.504 -1.799 1.00 5.33 H new ATOM 0 HA2 GLY A 24 13.448 0.165 -2.134 1.00 74.31 H new ATOM 0 HA3 GLY A 24 13.669 -1.032 -3.395 1.00 74.31 H new ATOM 297 N THR A 25 11.069 -2.051 -2.662 1.00 44.52 N ATOM 298 CA THR A 25 9.637 -2.206 -2.879 1.00 72.54 C ATOM 299 C THR A 25 8.836 -1.379 -1.880 1.00 70.51 C ATOM 300 O THR A 25 7.681 -1.035 -2.130 1.00 3.34 O ATOM 301 CB THR A 25 9.209 -3.682 -2.767 1.00 52.11 C ATOM 302 OG1 THR A 25 9.218 -4.092 -1.395 1.00 41.40 O ATOM 303 CG2 THR A 25 10.136 -4.577 -3.575 1.00 71.22 C ATOM 0 H THR A 25 11.566 -2.924 -2.486 1.00 44.52 H new ATOM 0 HA THR A 25 9.430 -1.850 -3.888 1.00 72.54 H new ATOM 0 HB THR A 25 8.199 -3.776 -3.167 1.00 52.11 H new ATOM 0 HG1 THR A 25 10.138 -4.287 -1.118 1.00 41.40 H new ATOM 0 HG21 THR A 25 9.814 -5.614 -3.481 1.00 71.22 H new ATOM 0 HG22 THR A 25 10.104 -4.281 -4.624 1.00 71.22 H new ATOM 0 HG23 THR A 25 11.155 -4.478 -3.201 1.00 71.22 H new ATOM 310 N ALA A 26 9.457 -1.064 -0.748 1.00 51.32 N ATOM 311 CA ALA A 26 8.802 -0.274 0.288 1.00 62.44 C ATOM 312 C ALA A 26 8.934 1.218 0.006 1.00 5.51 C ATOM 313 O ALA A 26 8.105 2.018 0.440 1.00 53.14 O ATOM 314 CB ALA A 26 9.384 -0.610 1.653 1.00 13.51 C ATOM 0 H ALA A 26 10.412 -1.344 -0.525 1.00 51.32 H new ATOM 0 HA ALA A 26 7.741 -0.524 0.286 1.00 62.44 H new ATOM 0 HB1 ALA A 26 8.886 -0.013 2.418 1.00 13.51 H new ATOM 0 HB2 ALA A 26 9.232 -1.669 1.863 1.00 13.51 H new ATOM 0 HB3 ALA A 26 10.451 -0.389 1.658 1.00 13.51 H new ATOM 320 N PHE A 27 9.983 1.588 -0.722 1.00 22.03 N ATOM 321 CA PHE A 27 10.225 2.986 -1.060 1.00 31.25 C ATOM 322 C PHE A 27 8.999 3.604 -1.725 1.00 41.31 C ATOM 323 O PHE A 27 8.758 4.807 -1.615 1.00 44.14 O ATOM 324 CB PHE A 27 11.437 3.106 -1.985 1.00 43.52 C ATOM 325 CG PHE A 27 12.072 4.468 -1.967 1.00 61.42 C ATOM 326 CD1 PHE A 27 11.555 5.498 -2.736 1.00 62.22 C ATOM 327 CD2 PHE A 27 13.185 4.717 -1.181 1.00 3.11 C ATOM 328 CE1 PHE A 27 12.138 6.751 -2.722 1.00 70.10 C ATOM 329 CE2 PHE A 27 13.772 5.968 -1.162 1.00 42.43 C ATOM 330 CZ PHE A 27 13.247 6.987 -1.933 1.00 60.12 C ATOM 0 H PHE A 27 10.679 0.939 -1.089 1.00 22.03 H new ATOM 0 HA PHE A 27 10.427 3.528 -0.136 1.00 31.25 H new ATOM 0 HB2 PHE A 27 12.180 2.363 -1.695 1.00 43.52 H new ATOM 0 HB3 PHE A 27 11.131 2.870 -3.004 1.00 43.52 H new ATOM 0 HD1 PHE A 27 10.687 5.320 -3.353 1.00 62.22 H new ATOM 0 HD2 PHE A 27 13.599 3.924 -0.576 1.00 3.11 H new ATOM 0 HE1 PHE A 27 11.727 7.545 -3.328 1.00 70.10 H new ATOM 0 HE2 PHE A 27 14.640 6.149 -0.545 1.00 42.43 H new ATOM 0 HZ PHE A 27 13.703 7.966 -1.919 1.00 60.12 H new HETATM 340 N DTH A 28 8.226 2.773 -2.417 1.00 40.02 N HETATM 341 CA DTH A 28 7.025 3.236 -3.100 1.00 40.35 C HETATM 342 CB DTH A 28 7.375 4.080 -4.341 1.00 15.01 C HETATM 343 CG2 DTH A 28 8.471 3.413 -5.158 1.00 33.22 C HETATM 344 OG1 DTH A 28 7.800 5.387 -3.940 1.00 52.33 O HETATM 345 C DTH A 28 6.147 4.063 -2.169 1.00 13.34 C HETATM 346 O DTH A 28 5.458 4.987 -2.605 1.00 21.22 O HETATM 0 HG23 DTH A 28 9.366 3.303 -4.545 1.00 33.22 H new HETATM 0 HG22 DTH A 28 8.133 2.430 -5.486 1.00 33.22 H new HETATM 0 HG21 DTH A 28 8.701 4.027 -6.029 1.00 33.22 H new HETATM 0 HG1 DTH A 28 8.081 5.366 -3.001 1.00 52.33 H new HETATM 0 HB DTH A 28 6.482 4.163 -4.960 1.00 15.01 H new ATOM 353 N LEU A 29 6.174 3.726 -0.884 1.00 0.41 N ATOM 354 CA LEU A 29 5.379 4.438 0.111 1.00 50.22 C ATOM 355 C LEU A 29 6.276 5.198 1.083 1.00 40.03 C ATOM 356 O LEU A 29 5.887 6.233 1.622 1.00 5.13 O ATOM 357 CB LEU A 29 4.491 3.458 0.879 1.00 74.01 C ATOM 358 CG LEU A 29 5.177 2.655 1.984 1.00 32.33 C ATOM 359 CD1 LEU A 29 5.095 3.394 3.311 1.00 43.34 C ATOM 360 CD2 LEU A 29 4.554 1.271 2.104 1.00 51.54 C ATOM 0 H LEU A 29 6.738 2.964 -0.507 1.00 0.41 H new ATOM 0 HA LEU A 29 4.749 5.158 -0.411 1.00 50.22 H new ATOM 0 HB2 LEU A 29 3.666 4.017 1.322 1.00 74.01 H new ATOM 0 HB3 LEU A 29 4.055 2.758 0.166 1.00 74.01 H new ATOM 0 HG LEU A 29 6.228 2.537 1.721 1.00 32.33 H new ATOM 0 HD11 LEU A 29 5.589 2.807 4.085 1.00 43.34 H new ATOM 0 HD12 LEU A 29 5.588 4.362 3.220 1.00 43.34 H new ATOM 0 HD13 LEU A 29 4.049 3.544 3.580 1.00 43.34 H new ATOM 0 HD21 LEU A 29 5.055 0.714 2.896 1.00 51.54 H new ATOM 0 HD22 LEU A 29 3.495 1.368 2.343 1.00 51.54 H new ATOM 0 HD23 LEU A 29 4.665 0.739 1.159 1.00 51.54 H new ATOM 372 N GLY A 30 7.480 4.677 1.300 1.00 41.24 N ATOM 373 CA GLY A 30 8.415 5.321 2.205 1.00 75.54 C ATOM 374 C GLY A 30 9.685 4.516 2.394 1.00 44.32 C ATOM 375 O GLY A 30 10.390 4.682 3.389 1.00 2.12 O ATOM 0 H GLY A 30 7.825 3.821 0.866 1.00 41.24 H new ATOM 0 HA2 GLY A 30 8.668 6.308 1.819 1.00 75.54 H new ATOM 0 HA3 GLY A 30 7.936 5.470 3.172 1.00 75.54 H new TER 379 GLY A 30