USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=6 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+ -105:sc= 0.0688 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0106 K(o=-0.011,f=-0.94) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -44:sc= 1.01 USER MOD Single : A 21 SER OG : rot 180:sc= -0.23 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 DTH OG1 : rot 36:sc= 0.778 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.116 -4.212 -1.489 1.00 1.42 N ATOM 2 CA GLY A 1 1.649 -2.951 -1.972 1.00 25.32 C ATOM 3 C GLY A 1 0.981 -2.492 -3.252 1.00 43.34 C ATOM 4 O GLY A 1 0.336 -3.281 -3.941 1.00 44.35 O ATOM 0 H1 GLY A 1 0.499 -4.037 -0.670 1.00 1.42 H new ATOM 0 H2 GLY A 1 0.567 -4.669 -2.245 1.00 1.42 H new ATOM 0 H3 GLY A 1 1.900 -4.834 -1.206 1.00 1.42 H new ATOM 0 HA2 GLY A 1 1.520 -2.188 -1.205 1.00 25.32 H new ATOM 0 HA3 GLY A 1 2.721 -3.054 -2.142 1.00 25.32 H new ATOM 8 N ASN A 2 1.134 -1.210 -3.571 1.00 64.40 N ATOM 9 CA ASN A 2 0.539 -0.646 -4.777 1.00 34.23 C ATOM 10 C ASN A 2 1.343 -1.034 -6.014 1.00 0.23 C ATOM 11 O ASN A 2 2.572 -1.086 -5.976 1.00 50.22 O ATOM 12 CB ASN A 2 0.456 0.878 -4.665 1.00 23.51 C ATOM 13 CG ASN A 2 -0.453 1.326 -3.537 1.00 42.21 C ATOM 14 OD1 ASN A 2 -0.168 1.088 -2.363 1.00 41.53 O ATOM 15 ND2 ASN A 2 -1.554 1.979 -3.889 1.00 73.14 N ATOM 0 H ASN A 2 1.665 -0.543 -3.011 1.00 64.40 H new ATOM 0 HA ASN A 2 -0.468 -1.051 -4.879 1.00 34.23 H new ATOM 0 HB2 ASN A 2 1.455 1.283 -4.505 1.00 23.51 H new ATOM 0 HB3 ASN A 2 0.092 1.290 -5.606 1.00 23.51 H new ATOM 0 HD21 ASN A 2 -2.204 2.306 -3.174 1.00 73.14 H new ATOM 0 HD22 ASN A 2 -1.750 2.154 -4.875 1.00 73.14 H new ATOM 22 N ALA A 3 0.640 -1.305 -7.109 1.00 4.42 N ATOM 23 CA ALA A 3 1.289 -1.685 -8.358 1.00 13.32 C ATOM 24 C ALA A 3 2.091 -0.524 -8.935 1.00 43.22 C ATOM 25 O ALA A 3 3.186 -0.716 -9.464 1.00 53.01 O ATOM 26 CB ALA A 3 0.254 -2.166 -9.364 1.00 40.23 C ATOM 0 H ALA A 3 -0.378 -1.268 -7.156 1.00 4.42 H new ATOM 0 HA ALA A 3 1.981 -2.500 -8.147 1.00 13.32 H new ATOM 0 HB1 ALA A 3 0.752 -2.447 -10.292 1.00 40.23 H new ATOM 0 HB2 ALA A 3 -0.273 -3.030 -8.959 1.00 40.23 H new ATOM 0 HB3 ALA A 3 -0.460 -1.366 -9.562 1.00 40.23 H new ATOM 32 N ALA A 4 1.540 0.681 -8.831 1.00 33.23 N ATOM 33 CA ALA A 4 2.205 1.873 -9.341 1.00 63.35 C ATOM 34 C ALA A 4 3.467 2.182 -8.543 1.00 31.14 C ATOM 35 O ALA A 4 4.487 2.583 -9.104 1.00 30.20 O ATOM 36 CB ALA A 4 1.255 3.061 -9.313 1.00 25.05 C ATOM 0 H ALA A 4 0.634 0.857 -8.398 1.00 33.23 H new ATOM 0 HA ALA A 4 2.498 1.681 -10.373 1.00 63.35 H new ATOM 0 HB1 ALA A 4 1.766 3.944 -9.697 1.00 25.05 H new ATOM 0 HB2 ALA A 4 0.385 2.846 -9.934 1.00 25.05 H new ATOM 0 HB3 ALA A 4 0.933 3.245 -8.288 1.00 25.05 H new ATOM 42 N CYS A 5 3.391 1.994 -7.229 1.00 71.14 N ATOM 43 CA CYS A 5 4.526 2.254 -6.352 1.00 61.32 C ATOM 44 C CYS A 5 5.701 1.345 -6.700 1.00 64.20 C ATOM 45 O CYS A 5 6.848 1.789 -6.758 1.00 40.12 O ATOM 46 CB CYS A 5 4.125 2.050 -4.890 1.00 73.20 C ATOM 47 SG CYS A 5 5.509 2.181 -3.714 1.00 3.34 S ATOM 0 H CYS A 5 2.555 1.662 -6.749 1.00 71.14 H new ATOM 0 HA CYS A 5 4.835 3.289 -6.496 1.00 61.32 H new ATOM 0 HB2 CYS A 5 3.367 2.788 -4.626 1.00 73.20 H new ATOM 0 HB3 CYS A 5 3.664 1.068 -4.784 1.00 73.20 H new ATOM 52 N VAL A 6 5.408 0.069 -6.931 1.00 13.03 N ATOM 53 CA VAL A 6 6.439 -0.903 -7.274 1.00 51.22 C ATOM 54 C VAL A 6 7.208 -0.472 -8.518 1.00 2.42 C ATOM 55 O VAL A 6 8.420 -0.670 -8.610 1.00 71.53 O ATOM 56 CB VAL A 6 5.836 -2.299 -7.516 1.00 32.43 C ATOM 57 CG1 VAL A 6 6.925 -3.296 -7.881 1.00 44.24 C ATOM 58 CG2 VAL A 6 5.065 -2.766 -6.290 1.00 1.42 C ATOM 0 H VAL A 6 4.464 -0.316 -6.887 1.00 13.03 H new ATOM 0 HA VAL A 6 7.122 -0.952 -6.426 1.00 51.22 H new ATOM 0 HB VAL A 6 5.140 -2.234 -8.353 1.00 32.43 H new ATOM 0 HG11 VAL A 6 6.479 -4.277 -8.048 1.00 44.24 H new ATOM 0 HG12 VAL A 6 7.430 -2.967 -8.789 1.00 44.24 H new ATOM 0 HG13 VAL A 6 7.647 -3.360 -7.067 1.00 44.24 H new ATOM 0 HG21 VAL A 6 4.646 -3.754 -6.479 1.00 1.42 H new ATOM 0 HG22 VAL A 6 5.738 -2.815 -5.434 1.00 1.42 H new ATOM 0 HG23 VAL A 6 4.258 -2.064 -6.078 1.00 1.42 H new ATOM 68 N ILE A 7 6.497 0.120 -9.471 1.00 53.12 N ATOM 69 CA ILE A 7 7.113 0.581 -10.709 1.00 2.20 C ATOM 70 C ILE A 7 8.111 1.703 -10.441 1.00 62.35 C ATOM 71 O ILE A 7 9.076 1.879 -11.184 1.00 3.13 O ATOM 72 CB ILE A 7 6.056 1.078 -11.713 1.00 45.30 C ATOM 73 CG1 ILE A 7 5.055 -0.035 -12.026 1.00 63.55 C ATOM 74 CG2 ILE A 7 6.727 1.570 -12.987 1.00 74.34 C ATOM 75 CD1 ILE A 7 3.773 0.464 -12.654 1.00 34.13 C ATOM 0 H ILE A 7 5.493 0.292 -9.410 1.00 53.12 H new ATOM 0 HA ILE A 7 7.636 -0.273 -11.139 1.00 2.20 H new ATOM 0 HB ILE A 7 5.514 1.911 -11.266 1.00 45.30 H new ATOM 0 HG12 ILE A 7 5.523 -0.755 -12.698 1.00 63.55 H new ATOM 0 HG13 ILE A 7 4.816 -0.567 -11.105 1.00 63.55 H new ATOM 0 HG21 ILE A 7 5.968 1.918 -13.687 1.00 74.34 H new ATOM 0 HG22 ILE A 7 7.404 2.390 -12.748 1.00 74.34 H new ATOM 0 HG23 ILE A 7 7.291 0.754 -13.439 1.00 74.34 H new ATOM 0 HD11 ILE A 7 3.111 -0.380 -12.848 1.00 34.13 H new ATOM 0 HD12 ILE A 7 3.283 1.161 -11.975 1.00 34.13 H new ATOM 0 HD13 ILE A 7 4.000 0.970 -13.592 1.00 34.13 H new ATOM 87 N GLY A 8 7.872 2.458 -9.374 1.00 3.14 N ATOM 88 CA GLY A 8 8.760 3.552 -9.025 1.00 52.34 C ATOM 89 C GLY A 8 10.115 3.070 -8.547 1.00 32.11 C ATOM 90 O GLY A 8 11.097 3.812 -8.588 1.00 54.03 O ATOM 0 H GLY A 8 7.079 2.332 -8.745 1.00 3.14 H new ATOM 0 HA2 GLY A 8 8.893 4.198 -9.893 1.00 52.34 H new ATOM 0 HA3 GLY A 8 8.297 4.157 -8.245 1.00 52.34 H new ATOM 94 N CYS A 9 10.170 1.824 -8.089 1.00 73.55 N ATOM 95 CA CYS A 9 11.413 1.243 -7.598 1.00 64.35 C ATOM 96 C CYS A 9 11.693 -0.096 -8.275 1.00 70.14 C ATOM 97 O CYS A 9 12.485 -0.899 -7.782 1.00 24.12 O ATOM 98 CB CYS A 9 11.350 1.056 -6.081 1.00 54.03 C ATOM 99 SG CYS A 9 9.814 0.272 -5.493 1.00 24.34 S ATOM 0 H CYS A 9 9.367 1.197 -8.048 1.00 73.55 H new ATOM 0 HA CYS A 9 12.225 1.929 -7.839 1.00 64.35 H new ATOM 0 HB2 CYS A 9 12.199 0.450 -5.765 1.00 54.03 H new ATOM 0 HB3 CYS A 9 11.456 2.029 -5.601 1.00 54.03 H new ATOM 104 N ILE A 10 11.037 -0.329 -9.407 1.00 43.34 N ATOM 105 CA ILE A 10 11.216 -1.569 -10.152 1.00 42.33 C ATOM 106 C ILE A 10 12.634 -1.680 -10.702 1.00 23.22 C ATOM 107 O ILE A 10 13.172 -2.778 -10.843 1.00 1.42 O ATOM 108 CB ILE A 10 10.216 -1.674 -11.319 1.00 0.02 C ATOM 109 CG1 ILE A 10 10.281 -3.066 -11.951 1.00 1.20 C ATOM 110 CG2 ILE A 10 10.500 -0.600 -12.358 1.00 71.24 C ATOM 111 CD1 ILE A 10 9.046 -3.902 -11.699 1.00 23.43 C ATOM 0 H ILE A 10 10.377 0.325 -9.828 1.00 43.34 H new ATOM 0 HA ILE A 10 11.034 -2.386 -9.453 1.00 42.33 H new ATOM 0 HB ILE A 10 9.209 -1.519 -10.931 1.00 0.02 H new ATOM 0 HG12 ILE A 10 10.426 -2.962 -13.026 1.00 1.20 H new ATOM 0 HG13 ILE A 10 11.152 -3.593 -11.562 1.00 1.20 H new ATOM 0 HG21 ILE A 10 9.785 -0.687 -13.176 1.00 71.24 H new ATOM 0 HG22 ILE A 10 10.407 0.384 -11.899 1.00 71.24 H new ATOM 0 HG23 ILE A 10 11.511 -0.726 -12.745 1.00 71.24 H new ATOM 0 HD11 ILE A 10 9.162 -4.875 -12.176 1.00 23.43 H new ATOM 0 HD12 ILE A 10 8.911 -4.037 -10.626 1.00 23.43 H new ATOM 0 HD13 ILE A 10 8.174 -3.397 -12.113 1.00 23.43 H new ATOM 123 N GLY A 11 13.236 -0.535 -11.009 1.00 50.11 N ATOM 124 CA GLY A 11 14.587 -0.526 -11.538 1.00 4.40 C ATOM 125 C GLY A 11 15.495 0.432 -10.792 1.00 41.55 C ATOM 126 O GLY A 11 16.545 0.825 -11.300 1.00 43.53 O ATOM 0 H GLY A 11 12.812 0.386 -10.901 1.00 50.11 H new ATOM 0 HA2 GLY A 11 15.002 -1.532 -11.483 1.00 4.40 H new ATOM 0 HA3 GLY A 11 14.559 -0.249 -12.592 1.00 4.40 H new ATOM 130 N SER A 12 15.089 0.811 -9.585 1.00 24.14 N ATOM 131 CA SER A 12 15.871 1.734 -8.770 1.00 21.41 C ATOM 132 C SER A 12 16.925 0.984 -7.960 1.00 41.33 C ATOM 133 O SER A 12 18.056 1.448 -7.812 1.00 22.14 O ATOM 134 CB SER A 12 14.955 2.520 -7.831 1.00 14.41 C ATOM 135 OG SER A 12 15.670 3.541 -7.156 1.00 62.35 O ATOM 0 H SER A 12 14.223 0.493 -9.149 1.00 24.14 H new ATOM 0 HA SER A 12 16.378 2.430 -9.438 1.00 21.41 H new ATOM 0 HB2 SER A 12 14.137 2.961 -8.401 1.00 14.41 H new ATOM 0 HB3 SER A 12 14.508 1.843 -7.103 1.00 14.41 H new ATOM 0 HG SER A 12 15.061 4.030 -6.563 1.00 62.35 H new ATOM 141 N CYS A 13 16.546 -0.177 -7.439 1.00 33.44 N ATOM 142 CA CYS A 13 17.456 -0.993 -6.643 1.00 53.33 C ATOM 143 C CYS A 13 18.688 -1.381 -7.455 1.00 22.41 C ATOM 144 O CYS A 13 19.788 -1.501 -6.915 1.00 42.42 O ATOM 145 CB CYS A 13 16.743 -2.251 -6.144 1.00 53.11 C ATOM 146 SG CYS A 13 15.770 -2.001 -4.624 1.00 51.33 S ATOM 0 H CYS A 13 15.614 -0.575 -7.553 1.00 33.44 H new ATOM 0 HA CYS A 13 17.778 -0.403 -5.785 1.00 53.33 H new ATOM 0 HB2 CYS A 13 16.082 -2.617 -6.930 1.00 53.11 H new ATOM 0 HB3 CYS A 13 17.485 -3.029 -5.964 1.00 53.11 H new ATOM 151 N VAL A 14 18.496 -1.577 -8.755 1.00 72.45 N ATOM 152 CA VAL A 14 19.591 -1.951 -9.643 1.00 31.15 C ATOM 153 C VAL A 14 20.763 -0.986 -9.505 1.00 23.52 C ATOM 154 O VAL A 14 21.923 -1.400 -9.496 1.00 70.54 O ATOM 155 CB VAL A 14 19.136 -1.982 -11.114 1.00 31.13 C ATOM 156 CG1 VAL A 14 20.279 -2.417 -12.017 1.00 65.04 C ATOM 157 CG2 VAL A 14 17.935 -2.901 -11.280 1.00 52.43 C ATOM 0 H VAL A 14 17.592 -1.483 -9.218 1.00 72.45 H new ATOM 0 HA VAL A 14 19.910 -2.951 -9.349 1.00 31.15 H new ATOM 0 HB VAL A 14 18.838 -0.975 -11.406 1.00 31.13 H new ATOM 0 HG11 VAL A 14 19.939 -2.433 -13.052 1.00 65.04 H new ATOM 0 HG12 VAL A 14 21.108 -1.716 -11.918 1.00 65.04 H new ATOM 0 HG13 VAL A 14 20.611 -3.414 -11.729 1.00 65.04 H new ATOM 0 HG21 VAL A 14 17.626 -2.911 -12.325 1.00 52.43 H new ATOM 0 HG22 VAL A 14 18.204 -3.911 -10.971 1.00 52.43 H new ATOM 0 HG23 VAL A 14 17.113 -2.540 -10.662 1.00 52.43 H new ATOM 167 N ILE A 15 20.453 0.301 -9.396 1.00 44.05 N ATOM 168 CA ILE A 15 21.482 1.325 -9.257 1.00 74.33 C ATOM 169 C ILE A 15 22.183 1.220 -7.907 1.00 73.32 C ATOM 170 O ILE A 15 23.335 1.628 -7.761 1.00 14.21 O ATOM 171 CB ILE A 15 20.892 2.739 -9.408 1.00 53.31 C ATOM 172 CG1 ILE A 15 20.085 2.844 -10.704 1.00 63.22 C ATOM 173 CG2 ILE A 15 22.000 3.781 -9.382 1.00 63.02 C ATOM 174 CD1 ILE A 15 19.358 4.161 -10.859 1.00 33.13 C ATOM 0 H ILE A 15 19.498 0.660 -9.401 1.00 44.05 H new ATOM 0 HA ILE A 15 22.206 1.155 -10.054 1.00 74.33 H new ATOM 0 HB ILE A 15 20.222 2.928 -8.569 1.00 53.31 H new ATOM 0 HG12 ILE A 15 20.756 2.707 -11.552 1.00 63.22 H new ATOM 0 HG13 ILE A 15 19.359 2.032 -10.737 1.00 63.22 H new ATOM 0 HG21 ILE A 15 21.567 4.775 -9.490 1.00 63.02 H new ATOM 0 HG22 ILE A 15 22.535 3.719 -8.435 1.00 63.02 H new ATOM 0 HG23 ILE A 15 22.693 3.596 -10.203 1.00 63.02 H new ATOM 0 HD11 ILE A 15 18.808 4.164 -11.800 1.00 33.13 H new ATOM 0 HD12 ILE A 15 18.662 4.292 -10.031 1.00 33.13 H new ATOM 0 HD13 ILE A 15 20.080 4.977 -10.858 1.00 33.13 H new ATOM 186 N SER A 16 21.480 0.668 -6.923 1.00 62.41 N ATOM 187 CA SER A 16 22.034 0.510 -5.583 1.00 42.05 C ATOM 188 C SER A 16 22.585 -0.899 -5.386 1.00 3.23 C ATOM 189 O SER A 16 22.618 -1.412 -4.268 1.00 22.11 O ATOM 190 CB SER A 16 20.966 0.805 -4.529 1.00 33.41 C ATOM 191 OG SER A 16 21.502 0.714 -3.220 1.00 60.23 O ATOM 0 H SER A 16 20.526 0.323 -7.028 1.00 62.41 H new ATOM 0 HA SER A 16 22.853 1.220 -5.468 1.00 42.05 H new ATOM 0 HB2 SER A 16 20.558 1.803 -4.690 1.00 33.41 H new ATOM 0 HB3 SER A 16 20.140 0.102 -4.637 1.00 33.41 H new ATOM 0 HG SER A 16 22.066 -0.085 -3.152 1.00 60.23 H new ATOM 197 N GLU A 17 23.017 -1.518 -6.480 1.00 41.42 N ATOM 198 CA GLU A 17 23.566 -2.867 -6.427 1.00 61.55 C ATOM 199 C GLU A 17 22.615 -3.814 -5.700 1.00 51.44 C ATOM 200 O GLU A 17 23.043 -4.786 -5.080 1.00 71.24 O ATOM 201 CB GLU A 17 24.928 -2.861 -5.730 1.00 62.14 C ATOM 202 CG GLU A 17 26.033 -3.510 -6.547 1.00 71.30 C ATOM 203 CD GLU A 17 27.362 -2.795 -6.403 1.00 42.01 C ATOM 204 OE1 GLU A 17 27.578 -1.793 -7.117 1.00 31.33 O ATOM 205 OE2 GLU A 17 28.187 -3.237 -5.576 1.00 33.41 O ATOM 0 H GLU A 17 22.997 -1.107 -7.413 1.00 41.42 H new ATOM 0 HA GLU A 17 23.691 -3.220 -7.451 1.00 61.55 H new ATOM 0 HB2 GLU A 17 25.209 -1.831 -5.508 1.00 62.14 H new ATOM 0 HB3 GLU A 17 24.841 -3.380 -4.776 1.00 62.14 H new ATOM 0 HG2 GLU A 17 26.148 -4.548 -6.236 1.00 71.30 H new ATOM 0 HG3 GLU A 17 25.743 -3.522 -7.598 1.00 71.30 H new ATOM 212 N GLY A 18 21.321 -3.520 -5.781 1.00 54.14 N ATOM 213 CA GLY A 18 20.329 -4.353 -5.127 1.00 14.55 C ATOM 214 C GLY A 18 20.561 -4.465 -3.633 1.00 31.11 C ATOM 215 O GLY A 18 20.069 -5.393 -2.990 1.00 23.11 O ATOM 0 H GLY A 18 20.942 -2.720 -6.288 1.00 54.14 H new ATOM 0 HA2 GLY A 18 19.336 -3.941 -5.308 1.00 14.55 H new ATOM 0 HA3 GLY A 18 20.346 -5.349 -5.570 1.00 14.55 H new ATOM 219 N ILE A 19 21.313 -3.520 -3.080 1.00 10.42 N ATOM 220 CA ILE A 19 21.610 -3.518 -1.653 1.00 13.43 C ATOM 221 C ILE A 19 20.382 -3.129 -0.837 1.00 13.45 C ATOM 222 O ILE A 19 20.211 -3.573 0.298 1.00 72.43 O ATOM 223 CB ILE A 19 22.761 -2.551 -1.319 1.00 24.35 C ATOM 224 CG1 ILE A 19 24.031 -2.958 -2.069 1.00 42.33 C ATOM 225 CG2 ILE A 19 23.012 -2.525 0.182 1.00 42.02 C ATOM 226 CD1 ILE A 19 24.576 -4.305 -1.650 1.00 70.11 C ATOM 0 H ILE A 19 21.728 -2.746 -3.598 1.00 10.42 H new ATOM 0 HA ILE A 19 21.911 -4.533 -1.392 1.00 13.43 H new ATOM 0 HB ILE A 19 22.478 -1.548 -1.638 1.00 24.35 H new ATOM 0 HG12 ILE A 19 23.821 -2.977 -3.138 1.00 42.33 H new ATOM 0 HG13 ILE A 19 24.797 -2.199 -1.908 1.00 42.33 H new ATOM 0 HG21 ILE A 19 23.828 -1.837 0.403 1.00 42.02 H new ATOM 0 HG22 ILE A 19 22.110 -2.194 0.696 1.00 42.02 H new ATOM 0 HG23 ILE A 19 23.278 -3.525 0.524 1.00 42.02 H new ATOM 0 HD11 ILE A 19 25.476 -4.528 -2.223 1.00 70.11 H new ATOM 0 HD12 ILE A 19 24.818 -4.285 -0.587 1.00 70.11 H new ATOM 0 HD13 ILE A 19 23.827 -5.075 -1.837 1.00 70.11 H new ATOM 238 N GLY A 20 19.527 -2.296 -1.423 1.00 41.22 N ATOM 239 CA GLY A 20 18.324 -1.862 -0.737 1.00 24.12 C ATOM 240 C GLY A 20 17.084 -1.997 -1.598 1.00 64.42 C ATOM 241 O GLY A 20 16.243 -1.100 -1.632 1.00 14.14 O ATOM 0 H GLY A 20 19.646 -1.914 -2.361 1.00 41.22 H new ATOM 0 HA2 GLY A 20 18.196 -2.449 0.173 1.00 24.12 H new ATOM 0 HA3 GLY A 20 18.439 -0.822 -0.432 1.00 24.12 H new ATOM 245 N SER A 21 16.972 -3.122 -2.298 1.00 51.43 N ATOM 246 CA SER A 21 15.828 -3.369 -3.169 1.00 3.14 C ATOM 247 C SER A 21 14.545 -3.504 -2.354 1.00 62.34 C ATOM 248 O SER A 21 13.548 -2.836 -2.630 1.00 12.14 O ATOM 249 CB SER A 21 16.056 -4.635 -3.998 1.00 13.54 C ATOM 250 OG SER A 21 16.148 -5.779 -3.167 1.00 1.34 O ATOM 0 H SER A 21 17.659 -3.876 -2.279 1.00 51.43 H new ATOM 0 HA SER A 21 15.723 -2.518 -3.841 1.00 3.14 H new ATOM 0 HB2 SER A 21 15.238 -4.761 -4.707 1.00 13.54 H new ATOM 0 HB3 SER A 21 16.971 -4.531 -4.582 1.00 13.54 H new ATOM 0 HG SER A 21 16.292 -6.575 -3.721 1.00 1.34 H new ATOM 255 N LEU A 22 14.578 -4.374 -1.351 1.00 2.13 N ATOM 256 CA LEU A 22 13.418 -4.599 -0.495 1.00 5.43 C ATOM 257 C LEU A 22 12.945 -3.292 0.134 1.00 33.33 C ATOM 258 O LEU A 22 11.767 -3.138 0.457 1.00 53.42 O ATOM 259 CB LEU A 22 13.757 -5.612 0.600 1.00 12.12 C ATOM 260 CG LEU A 22 13.554 -7.084 0.239 1.00 53.34 C ATOM 261 CD1 LEU A 22 12.093 -7.358 -0.084 1.00 12.55 C ATOM 262 CD2 LEU A 22 14.442 -7.472 -0.934 1.00 62.31 C ATOM 0 H LEU A 22 15.395 -4.935 -1.110 1.00 2.13 H new ATOM 0 HA LEU A 22 12.612 -4.997 -1.112 1.00 5.43 H new ATOM 0 HB2 LEU A 22 14.798 -5.470 0.889 1.00 12.12 H new ATOM 0 HB3 LEU A 22 13.149 -5.386 1.476 1.00 12.12 H new ATOM 0 HG LEU A 22 13.835 -7.691 1.099 1.00 53.34 H new ATOM 0 HD11 LEU A 22 11.968 -8.410 -0.339 1.00 12.55 H new ATOM 0 HD12 LEU A 22 11.478 -7.119 0.783 1.00 12.55 H new ATOM 0 HD13 LEU A 22 11.785 -6.741 -0.929 1.00 12.55 H new ATOM 0 HD21 LEU A 22 14.285 -8.523 -1.177 1.00 62.31 H new ATOM 0 HD22 LEU A 22 14.191 -6.858 -1.799 1.00 62.31 H new ATOM 0 HD23 LEU A 22 15.487 -7.314 -0.667 1.00 62.31 H new ATOM 274 N VAL A 23 13.870 -2.353 0.304 1.00 22.42 N ATOM 275 CA VAL A 23 13.547 -1.059 0.891 1.00 11.53 C ATOM 276 C VAL A 23 13.110 -0.064 -0.178 1.00 44.23 C ATOM 277 O VAL A 23 12.307 0.831 0.082 1.00 4.21 O ATOM 278 CB VAL A 23 14.748 -0.475 1.660 1.00 75.31 C ATOM 279 CG1 VAL A 23 14.372 0.846 2.314 1.00 22.41 C ATOM 280 CG2 VAL A 23 15.250 -1.469 2.696 1.00 31.22 C ATOM 0 H VAL A 23 14.850 -2.465 0.043 1.00 22.42 H new ATOM 0 HA VAL A 23 12.725 -1.224 1.587 1.00 11.53 H new ATOM 0 HB VAL A 23 15.554 -0.285 0.951 1.00 75.31 H new ATOM 0 HG11 VAL A 23 15.232 1.243 2.852 1.00 22.41 H new ATOM 0 HG12 VAL A 23 14.064 1.557 1.547 1.00 22.41 H new ATOM 0 HG13 VAL A 23 13.550 0.686 3.012 1.00 22.41 H new ATOM 0 HG21 VAL A 23 16.098 -1.041 3.230 1.00 31.22 H new ATOM 0 HG22 VAL A 23 14.451 -1.692 3.403 1.00 31.22 H new ATOM 0 HG23 VAL A 23 15.561 -2.388 2.198 1.00 31.22 H new ATOM 290 N GLY A 24 13.645 -0.227 -1.385 1.00 22.34 N ATOM 291 CA GLY A 24 13.299 0.664 -2.477 1.00 33.44 C ATOM 292 C GLY A 24 11.872 0.471 -2.952 1.00 64.50 C ATOM 293 O GLY A 24 11.042 1.372 -2.831 1.00 73.42 O ATOM 0 H GLY A 24 14.312 -0.960 -1.626 1.00 22.34 H new ATOM 0 HA2 GLY A 24 13.436 1.697 -2.157 1.00 33.44 H new ATOM 0 HA3 GLY A 24 13.982 0.496 -3.310 1.00 33.44 H new ATOM 297 N THR A 25 11.586 -0.708 -3.497 1.00 30.04 N ATOM 298 CA THR A 25 10.251 -1.016 -3.995 1.00 4.32 C ATOM 299 C THR A 25 9.205 -0.856 -2.898 1.00 32.30 C ATOM 300 O THR A 25 8.024 -0.656 -3.179 1.00 15.04 O ATOM 301 CB THR A 25 10.177 -2.449 -4.555 1.00 4.31 C ATOM 302 OG1 THR A 25 10.180 -3.395 -3.481 1.00 34.35 O ATOM 303 CG2 THR A 25 11.348 -2.727 -5.485 1.00 62.14 C ATOM 0 H THR A 25 12.261 -1.465 -3.605 1.00 30.04 H new ATOM 0 HA THR A 25 10.042 -0.309 -4.798 1.00 4.32 H new ATOM 0 HB THR A 25 9.251 -2.547 -5.122 1.00 4.31 H new ATOM 0 HG1 THR A 25 10.131 -4.304 -3.845 1.00 34.35 H new ATOM 0 HG21 THR A 25 11.275 -3.745 -5.868 1.00 62.14 H new ATOM 0 HG22 THR A 25 11.327 -2.023 -6.317 1.00 62.14 H new ATOM 0 HG23 THR A 25 12.283 -2.612 -4.937 1.00 62.14 H new ATOM 310 N ALA A 26 9.646 -0.946 -1.648 1.00 4.24 N ATOM 311 CA ALA A 26 8.748 -0.809 -0.508 1.00 55.44 C ATOM 312 C ALA A 26 8.543 0.658 -0.144 1.00 22.11 C ATOM 313 O ALA A 26 7.522 1.027 0.436 1.00 11.41 O ATOM 314 CB ALA A 26 9.288 -1.581 0.686 1.00 34.00 C ATOM 0 H ALA A 26 10.621 -1.113 -1.399 1.00 4.24 H new ATOM 0 HA ALA A 26 7.780 -1.226 -0.787 1.00 55.44 H new ATOM 0 HB1 ALA A 26 8.607 -1.469 1.530 1.00 34.00 H new ATOM 0 HB2 ALA A 26 9.376 -2.636 0.428 1.00 34.00 H new ATOM 0 HB3 ALA A 26 10.269 -1.191 0.958 1.00 34.00 H new ATOM 320 N PHE A 27 9.521 1.490 -0.487 1.00 21.12 N ATOM 321 CA PHE A 27 9.449 2.917 -0.194 1.00 20.42 C ATOM 322 C PHE A 27 8.159 3.520 -0.743 1.00 24.04 C ATOM 323 O PHE A 27 7.622 4.478 -0.186 1.00 41.43 O ATOM 324 CB PHE A 27 10.658 3.642 -0.788 1.00 1.55 C ATOM 325 CG PHE A 27 10.725 5.097 -0.418 1.00 22.32 C ATOM 326 CD1 PHE A 27 10.652 5.492 0.908 1.00 4.11 C ATOM 327 CD2 PHE A 27 10.861 6.068 -1.396 1.00 55.33 C ATOM 328 CE1 PHE A 27 10.714 6.829 1.252 1.00 42.51 C ATOM 329 CE2 PHE A 27 10.923 7.407 -1.059 1.00 3.04 C ATOM 330 CZ PHE A 27 10.849 7.788 0.267 1.00 52.20 C ATOM 0 H PHE A 27 10.373 1.201 -0.968 1.00 21.12 H new ATOM 0 HA PHE A 27 9.455 3.042 0.889 1.00 20.42 H new ATOM 0 HB2 PHE A 27 11.569 3.147 -0.452 1.00 1.55 H new ATOM 0 HB3 PHE A 27 10.628 3.552 -1.874 1.00 1.55 H new ATOM 0 HD1 PHE A 27 10.545 4.746 1.682 1.00 4.11 H new ATOM 0 HD2 PHE A 27 10.919 5.776 -2.434 1.00 55.33 H new ATOM 0 HE1 PHE A 27 10.657 7.124 2.289 1.00 42.51 H new ATOM 0 HE2 PHE A 27 11.029 8.155 -1.831 1.00 3.04 H new ATOM 0 HZ PHE A 27 10.897 8.834 0.533 1.00 52.20 H new HETATM 340 N DTH A 28 7.667 2.952 -1.839 1.00 42.23 N HETATM 341 CA DTH A 28 6.441 3.432 -2.464 1.00 41.31 C HETATM 342 CB DTH A 28 6.660 4.788 -3.161 1.00 53.42 C HETATM 343 CG2 DTH A 28 7.942 4.776 -3.979 1.00 62.13 C HETATM 344 OG1 DTH A 28 6.720 5.836 -2.187 1.00 15.11 O HETATM 345 C DTH A 28 5.321 3.575 -1.440 1.00 4.03 C HETATM 346 O DTH A 28 4.461 4.448 -1.563 1.00 33.41 O HETATM 0 HG23 DTH A 28 8.790 4.578 -3.323 1.00 62.13 H new HETATM 0 HG22 DTH A 28 7.881 3.997 -4.739 1.00 62.13 H new HETATM 0 HG21 DTH A 28 8.075 5.744 -4.462 1.00 62.13 H new HETATM 0 HG1 DTH A 28 7.170 5.508 -1.381 1.00 15.11 H new HETATM 0 HB DTH A 28 5.820 4.965 -3.833 1.00 53.42 H new ATOM 353 N LEU A 29 5.337 2.713 -0.429 1.00 42.01 N ATOM 354 CA LEU A 29 4.322 2.743 0.618 1.00 73.32 C ATOM 355 C LEU A 29 4.404 4.038 1.419 1.00 34.24 C ATOM 356 O LEU A 29 3.384 4.650 1.735 1.00 44.22 O ATOM 357 CB LEU A 29 4.487 1.541 1.550 1.00 12.21 C ATOM 358 CG LEU A 29 3.964 0.205 1.022 1.00 61.12 C ATOM 359 CD1 LEU A 29 4.353 -0.928 1.958 1.00 22.33 C ATOM 360 CD2 LEU A 29 2.454 0.256 0.842 1.00 12.34 C ATOM 0 H LEU A 29 6.042 1.985 -0.312 1.00 42.01 H new ATOM 0 HA LEU A 29 3.343 2.694 0.142 1.00 73.32 H new ATOM 0 HB2 LEU A 29 5.546 1.428 1.780 1.00 12.21 H new ATOM 0 HB3 LEU A 29 3.979 1.762 2.489 1.00 12.21 H new ATOM 0 HG LEU A 29 4.419 0.018 0.049 1.00 61.12 H new ATOM 0 HD11 LEU A 29 3.972 -1.871 1.566 1.00 22.33 H new ATOM 0 HD12 LEU A 29 5.439 -0.979 2.035 1.00 22.33 H new ATOM 0 HD13 LEU A 29 3.927 -0.747 2.945 1.00 22.33 H new ATOM 0 HD21 LEU A 29 2.100 -0.704 0.466 1.00 12.34 H new ATOM 0 HD22 LEU A 29 1.980 0.467 1.801 1.00 12.34 H new ATOM 0 HD23 LEU A 29 2.199 1.041 0.131 1.00 12.34 H new ATOM 372 N GLY A 30 5.625 4.451 1.744 1.00 22.44 N ATOM 373 CA GLY A 30 5.818 5.672 2.504 1.00 32.24 C ATOM 374 C GLY A 30 6.338 5.408 3.903 1.00 23.04 C ATOM 375 O GLY A 30 6.968 4.381 4.155 1.00 64.11 O ATOM 0 H GLY A 30 6.484 3.962 1.494 1.00 22.44 H new ATOM 0 HA2 GLY A 30 6.519 6.318 1.975 1.00 32.24 H new ATOM 0 HA3 GLY A 30 4.872 6.211 2.567 1.00 32.24 H new TER 379 GLY A 30