USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 182 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc=-0.00529 K(o=-0.0053,f=-0.66) USER MOD Single : A 5 CYS SG : rot -112:sc= 0.275 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -84:sc= 0.214 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.756 -4.675 -3.614 1.00 51.23 N ATOM 2 CA GLY A 1 1.860 -3.828 -2.848 1.00 24.21 C ATOM 3 C GLY A 1 1.036 -2.910 -3.728 1.00 51.20 C ATOM 4 O GLY A 1 0.135 -3.360 -4.434 1.00 61.24 O ATOM 0 H1 GLY A 1 3.297 -5.283 -2.967 1.00 51.23 H new ATOM 0 H2 GLY A 1 2.202 -5.268 -4.265 1.00 51.23 H new ATOM 0 H3 GLY A 1 3.412 -4.081 -4.160 1.00 51.23 H new ATOM 0 HA2 GLY A 1 1.192 -4.453 -2.255 1.00 24.21 H new ATOM 0 HA3 GLY A 1 2.442 -3.229 -2.147 1.00 24.21 H new ATOM 8 N ASN A 2 1.344 -1.618 -3.684 1.00 53.44 N ATOM 9 CA ASN A 2 0.623 -0.633 -4.483 1.00 14.24 C ATOM 10 C ASN A 2 1.124 -0.628 -5.924 1.00 32.14 C ATOM 11 O ASN A 2 2.326 -0.705 -6.173 1.00 64.14 O ATOM 12 CB ASN A 2 0.778 0.762 -3.872 1.00 72.43 C ATOM 13 CG ASN A 2 0.126 0.871 -2.508 1.00 12.35 C ATOM 14 OD1 ASN A 2 0.526 0.195 -1.560 1.00 21.11 O ATOM 15 ND2 ASN A 2 -0.885 1.726 -2.402 1.00 2.32 N ATOM 0 H ASN A 2 2.087 -1.229 -3.104 1.00 53.44 H new ATOM 0 HA ASN A 2 -0.432 -0.906 -4.486 1.00 14.24 H new ATOM 0 HB2 ASN A 2 1.838 1.002 -3.785 1.00 72.43 H new ATOM 0 HB3 ASN A 2 0.338 1.500 -4.542 1.00 72.43 H new ATOM 0 HD21 ASN A 2 -1.363 1.842 -1.508 1.00 2.32 H new ATOM 0 HD22 ASN A 2 -1.183 2.266 -3.214 1.00 2.32 H new ATOM 22 N ALA A 3 0.193 -0.537 -6.868 1.00 1.32 N ATOM 23 CA ALA A 3 0.540 -0.519 -8.283 1.00 61.24 C ATOM 24 C ALA A 3 1.601 0.537 -8.576 1.00 31.34 C ATOM 25 O ALA A 3 2.420 0.374 -9.480 1.00 34.13 O ATOM 26 CB ALA A 3 -0.701 -0.271 -9.128 1.00 61.20 C ATOM 0 H ALA A 3 -0.807 -0.475 -6.678 1.00 1.32 H new ATOM 0 HA ALA A 3 0.954 -1.494 -8.542 1.00 61.24 H new ATOM 0 HB1 ALA A 3 -0.427 -0.260 -10.183 1.00 61.20 H new ATOM 0 HB2 ALA A 3 -1.427 -1.064 -8.950 1.00 61.20 H new ATOM 0 HB3 ALA A 3 -1.140 0.689 -8.857 1.00 61.20 H new ATOM 32 N ALA A 4 1.580 1.619 -7.805 1.00 14.21 N ATOM 33 CA ALA A 4 2.541 2.701 -7.981 1.00 15.03 C ATOM 34 C ALA A 4 3.939 2.269 -7.552 1.00 34.50 C ATOM 35 O ALA A 4 4.915 2.486 -8.271 1.00 34.03 O ATOM 36 CB ALA A 4 2.102 3.929 -7.196 1.00 61.04 C ATOM 0 H ALA A 4 0.908 1.770 -7.052 1.00 14.21 H new ATOM 0 HA ALA A 4 2.577 2.954 -9.041 1.00 15.03 H new ATOM 0 HB1 ALA A 4 2.829 4.729 -7.336 1.00 61.04 H new ATOM 0 HB2 ALA A 4 1.126 4.259 -7.552 1.00 61.04 H new ATOM 0 HB3 ALA A 4 2.037 3.680 -6.137 1.00 61.04 H new ATOM 42 N CYS A 5 4.029 1.656 -6.376 1.00 72.24 N ATOM 43 CA CYS A 5 5.308 1.193 -5.851 1.00 15.54 C ATOM 44 C CYS A 5 5.892 0.093 -6.732 1.00 2.23 C ATOM 45 O CYS A 5 7.110 -0.054 -6.834 1.00 22.25 O ATOM 46 CB CYS A 5 5.139 0.680 -4.419 1.00 54.03 C ATOM 47 SG CYS A 5 5.642 1.872 -3.137 1.00 43.34 S ATOM 0 H CYS A 5 3.231 1.468 -5.769 1.00 72.24 H new ATOM 0 HA CYS A 5 5.999 2.036 -5.849 1.00 15.54 H new ATOM 0 HB2 CYS A 5 4.094 0.413 -4.261 1.00 54.03 H new ATOM 0 HB3 CYS A 5 5.723 -0.233 -4.300 1.00 54.03 H new ATOM 0 HG CYS A 5 6.702 1.431 -2.527 1.00 43.34 H new ATOM 52 N VAL A 6 5.015 -0.677 -7.367 1.00 71.12 N ATOM 53 CA VAL A 6 5.443 -1.763 -8.241 1.00 31.11 C ATOM 54 C VAL A 6 6.331 -1.245 -9.367 1.00 21.24 C ATOM 55 O VAL A 6 7.462 -1.701 -9.538 1.00 71.34 O ATOM 56 CB VAL A 6 4.237 -2.501 -8.852 1.00 13.24 C ATOM 57 CG1 VAL A 6 4.704 -3.608 -9.784 1.00 71.00 C ATOM 58 CG2 VAL A 6 3.342 -3.058 -7.754 1.00 65.44 C ATOM 0 H VAL A 6 4.003 -0.569 -7.293 1.00 71.12 H new ATOM 0 HA VAL A 6 6.011 -2.459 -7.625 1.00 31.11 H new ATOM 0 HB VAL A 6 3.655 -1.789 -9.437 1.00 13.24 H new ATOM 0 HG11 VAL A 6 3.838 -4.118 -10.206 1.00 71.00 H new ATOM 0 HG12 VAL A 6 5.300 -3.178 -10.589 1.00 71.00 H new ATOM 0 HG13 VAL A 6 5.309 -4.322 -9.226 1.00 71.00 H new ATOM 0 HG21 VAL A 6 2.495 -3.576 -8.203 1.00 65.44 H new ATOM 0 HG22 VAL A 6 3.911 -3.756 -7.140 1.00 65.44 H new ATOM 0 HG23 VAL A 6 2.979 -2.241 -7.131 1.00 65.44 H new ATOM 68 N ILE A 7 5.812 -0.290 -10.130 1.00 50.14 N ATOM 69 CA ILE A 7 6.559 0.291 -11.239 1.00 12.41 C ATOM 70 C ILE A 7 7.757 1.090 -10.736 1.00 72.21 C ATOM 71 O ILE A 7 8.725 1.302 -11.465 1.00 21.42 O ATOM 72 CB ILE A 7 5.669 1.209 -12.098 1.00 34.12 C ATOM 73 CG1 ILE A 7 4.391 0.476 -12.510 1.00 35.31 C ATOM 74 CG2 ILE A 7 6.430 1.688 -13.325 1.00 11.13 C ATOM 75 CD1 ILE A 7 4.641 -0.721 -13.400 1.00 71.15 C ATOM 0 H ILE A 7 4.878 0.098 -10.001 1.00 50.14 H new ATOM 0 HA ILE A 7 6.910 -0.539 -11.852 1.00 12.41 H new ATOM 0 HB ILE A 7 5.391 2.080 -11.504 1.00 34.12 H new ATOM 0 HG12 ILE A 7 3.865 0.148 -11.613 1.00 35.31 H new ATOM 0 HG13 ILE A 7 3.733 1.173 -13.029 1.00 35.31 H new ATOM 0 HG21 ILE A 7 5.788 2.336 -13.922 1.00 11.13 H new ATOM 0 HG22 ILE A 7 7.314 2.243 -13.011 1.00 11.13 H new ATOM 0 HG23 ILE A 7 6.735 0.829 -13.923 1.00 11.13 H new ATOM 0 HD11 ILE A 7 3.691 -1.192 -13.652 1.00 71.15 H new ATOM 0 HD12 ILE A 7 5.140 -0.397 -14.314 1.00 71.15 H new ATOM 0 HD13 ILE A 7 5.273 -1.438 -12.876 1.00 71.15 H new ATOM 87 N GLY A 8 7.684 1.530 -9.483 1.00 65.53 N ATOM 88 CA GLY A 8 8.770 2.298 -8.903 1.00 40.31 C ATOM 89 C GLY A 8 9.845 1.418 -8.297 1.00 73.30 C ATOM 90 O GLY A 8 10.943 1.885 -7.993 1.00 14.21 O ATOM 0 H GLY A 8 6.893 1.368 -8.860 1.00 65.53 H new ATOM 0 HA2 GLY A 8 9.214 2.931 -9.671 1.00 40.31 H new ATOM 0 HA3 GLY A 8 8.372 2.961 -8.135 1.00 40.31 H new ATOM 94 N CYS A 9 9.529 0.139 -8.119 1.00 1.30 N ATOM 95 CA CYS A 9 10.475 -0.809 -7.543 1.00 74.20 C ATOM 96 C CYS A 9 10.914 -1.838 -8.581 1.00 53.12 C ATOM 97 O CYS A 9 11.339 -2.941 -8.236 1.00 14.23 O ATOM 98 CB CYS A 9 9.849 -1.518 -6.340 1.00 3.22 C ATOM 99 SG CYS A 9 9.795 -0.505 -4.826 1.00 63.33 S ATOM 0 H CYS A 9 8.625 -0.264 -8.365 1.00 1.30 H new ATOM 0 HA CYS A 9 11.353 -0.254 -7.213 1.00 74.20 H new ATOM 0 HB2 CYS A 9 8.834 -1.821 -6.598 1.00 3.22 H new ATOM 0 HB3 CYS A 9 10.412 -2.429 -6.135 1.00 3.22 H new ATOM 104 N ILE A 10 10.808 -1.469 -9.853 1.00 42.51 N ATOM 105 CA ILE A 10 11.196 -2.358 -10.941 1.00 35.00 C ATOM 106 C ILE A 10 12.697 -2.625 -10.925 1.00 32.03 C ATOM 107 O ILE A 10 13.134 -3.775 -10.934 1.00 35.11 O ATOM 108 CB ILE A 10 10.804 -1.775 -12.312 1.00 0.24 C ATOM 109 CG1 ILE A 10 9.294 -1.539 -12.377 1.00 53.13 C ATOM 110 CG2 ILE A 10 11.249 -2.705 -13.430 1.00 25.21 C ATOM 111 CD1 ILE A 10 8.856 -0.766 -13.601 1.00 54.24 C ATOM 0 H ILE A 10 10.457 -0.560 -10.155 1.00 42.51 H new ATOM 0 HA ILE A 10 10.661 -3.295 -10.788 1.00 35.00 H new ATOM 0 HB ILE A 10 11.308 -0.817 -12.441 1.00 0.24 H new ATOM 0 HG12 ILE A 10 8.783 -2.502 -12.363 1.00 53.13 H new ATOM 0 HG13 ILE A 10 8.980 -0.998 -11.484 1.00 53.13 H new ATOM 0 HG21 ILE A 10 10.965 -2.279 -14.392 1.00 25.21 H new ATOM 0 HG22 ILE A 10 12.332 -2.827 -13.393 1.00 25.21 H new ATOM 0 HG23 ILE A 10 10.770 -3.676 -13.307 1.00 25.21 H new ATOM 0 HD11 ILE A 10 7.774 -0.636 -13.581 1.00 54.24 H new ATOM 0 HD12 ILE A 10 9.339 0.211 -13.606 1.00 54.24 H new ATOM 0 HD13 ILE A 10 9.139 -1.316 -14.499 1.00 54.24 H new ATOM 123 N GLY A 11 13.483 -1.553 -10.899 1.00 10.03 N ATOM 124 CA GLY A 11 14.927 -1.693 -10.880 1.00 3.54 C ATOM 125 C GLY A 11 15.617 -0.499 -10.248 1.00 72.41 C ATOM 126 O GLY A 11 16.810 -0.280 -10.459 1.00 14.03 O ATOM 0 H GLY A 11 13.145 -0.591 -10.891 1.00 10.03 H new ATOM 0 HA2 GLY A 11 15.194 -2.596 -10.331 1.00 3.54 H new ATOM 0 HA3 GLY A 11 15.290 -1.821 -11.900 1.00 3.54 H new ATOM 130 N SER A 12 14.864 0.275 -9.473 1.00 25.34 N ATOM 131 CA SER A 12 15.409 1.456 -8.813 1.00 22.53 C ATOM 132 C SER A 12 16.290 1.060 -7.631 1.00 73.12 C ATOM 133 O SER A 12 17.303 1.703 -7.354 1.00 71.52 O ATOM 134 CB SER A 12 14.277 2.368 -8.337 1.00 20.33 C ATOM 135 OG SER A 12 14.744 3.305 -7.383 1.00 5.44 O ATOM 0 H SER A 12 13.876 0.106 -9.287 1.00 25.34 H new ATOM 0 HA SER A 12 16.021 1.996 -9.535 1.00 22.53 H new ATOM 0 HB2 SER A 12 13.848 2.895 -9.189 1.00 20.33 H new ATOM 0 HB3 SER A 12 13.480 1.766 -7.900 1.00 20.33 H new ATOM 0 HG SER A 12 14.002 3.877 -7.096 1.00 5.44 H new ATOM 141 N CYS A 13 15.895 -0.003 -6.937 1.00 45.44 N ATOM 142 CA CYS A 13 16.646 -0.486 -5.785 1.00 45.30 C ATOM 143 C CYS A 13 18.106 -0.736 -6.153 1.00 61.11 C ATOM 144 O CYS A 13 18.995 -0.650 -5.306 1.00 30.34 O ATOM 145 CB CYS A 13 16.018 -1.771 -5.243 1.00 21.02 C ATOM 146 SG CYS A 13 16.928 -2.514 -3.850 1.00 43.35 S ATOM 0 H CYS A 13 15.059 -0.546 -7.153 1.00 45.44 H new ATOM 0 HA CYS A 13 16.611 0.282 -5.012 1.00 45.30 H new ATOM 0 HB2 CYS A 13 14.998 -1.558 -4.924 1.00 21.02 H new ATOM 0 HB3 CYS A 13 15.953 -2.500 -6.051 1.00 21.02 H new ATOM 151 N VAL A 14 18.346 -1.046 -7.423 1.00 54.14 N ATOM 152 CA VAL A 14 19.697 -1.307 -7.905 1.00 33.41 C ATOM 153 C VAL A 14 20.416 -0.010 -8.255 1.00 41.31 C ATOM 154 O VAL A 14 21.636 0.092 -8.118 1.00 14.22 O ATOM 155 CB VAL A 14 19.684 -2.225 -9.142 1.00 51.53 C ATOM 156 CG1 VAL A 14 21.099 -2.643 -9.512 1.00 11.40 C ATOM 157 CG2 VAL A 14 18.807 -3.442 -8.893 1.00 62.51 C ATOM 0 H VAL A 14 17.622 -1.123 -8.137 1.00 54.14 H new ATOM 0 HA VAL A 14 20.230 -1.807 -7.097 1.00 33.41 H new ATOM 0 HB VAL A 14 19.264 -1.669 -9.981 1.00 51.53 H new ATOM 0 HG11 VAL A 14 21.070 -3.291 -10.388 1.00 11.40 H new ATOM 0 HG12 VAL A 14 21.693 -1.757 -9.736 1.00 11.40 H new ATOM 0 HG13 VAL A 14 21.549 -3.181 -8.678 1.00 11.40 H new ATOM 0 HG21 VAL A 14 18.810 -4.079 -9.777 1.00 62.51 H new ATOM 0 HG22 VAL A 14 19.194 -4.001 -8.041 1.00 62.51 H new ATOM 0 HG23 VAL A 14 17.788 -3.119 -8.682 1.00 62.51 H new ATOM 167 N ILE A 15 19.653 0.980 -8.707 1.00 62.44 N ATOM 168 CA ILE A 15 20.218 2.272 -9.076 1.00 20.12 C ATOM 169 C ILE A 15 20.782 2.993 -7.856 1.00 63.04 C ATOM 170 O ILE A 15 21.666 3.841 -7.978 1.00 11.31 O ATOM 171 CB ILE A 15 19.168 3.174 -9.751 1.00 34.51 C ATOM 172 CG1 ILE A 15 18.606 2.492 -11.001 1.00 2.15 C ATOM 173 CG2 ILE A 15 19.776 4.522 -10.105 1.00 1.35 C ATOM 174 CD1 ILE A 15 19.638 2.274 -12.085 1.00 20.11 C ATOM 0 H ILE A 15 18.642 0.912 -8.826 1.00 62.44 H new ATOM 0 HA ILE A 15 21.023 2.074 -9.783 1.00 20.12 H new ATOM 0 HB ILE A 15 18.349 3.340 -9.051 1.00 34.51 H new ATOM 0 HG12 ILE A 15 18.178 1.530 -10.719 1.00 2.15 H new ATOM 0 HG13 ILE A 15 17.793 3.098 -11.401 1.00 2.15 H new ATOM 0 HG21 ILE A 15 19.021 5.148 -10.581 1.00 1.35 H new ATOM 0 HG22 ILE A 15 20.132 5.010 -9.198 1.00 1.35 H new ATOM 0 HG23 ILE A 15 20.611 4.376 -10.790 1.00 1.35 H new ATOM 0 HD11 ILE A 15 19.170 1.787 -12.940 1.00 20.11 H new ATOM 0 HD12 ILE A 15 20.049 3.235 -12.395 1.00 20.11 H new ATOM 0 HD13 ILE A 15 20.440 1.643 -11.702 1.00 20.11 H new ATOM 186 N SER A 16 20.267 2.648 -6.681 1.00 13.32 N ATOM 187 CA SER A 16 20.718 3.264 -5.438 1.00 54.02 C ATOM 188 C SER A 16 21.791 2.412 -4.768 1.00 44.23 C ATOM 189 O SER A 16 22.009 2.506 -3.561 1.00 12.22 O ATOM 190 CB SER A 16 19.538 3.461 -4.484 1.00 72.43 C ATOM 191 OG SER A 16 18.948 4.737 -4.659 1.00 52.12 O ATOM 0 H SER A 16 19.537 1.945 -6.563 1.00 13.32 H new ATOM 0 HA SER A 16 21.148 4.236 -5.678 1.00 54.02 H new ATOM 0 HB2 SER A 16 18.792 2.685 -4.658 1.00 72.43 H new ATOM 0 HB3 SER A 16 19.877 3.352 -3.454 1.00 72.43 H new ATOM 0 HG SER A 16 18.196 4.837 -4.039 1.00 52.12 H new ATOM 197 N GLU A 17 22.460 1.581 -5.562 1.00 55.22 N ATOM 198 CA GLU A 17 23.510 0.712 -5.046 1.00 62.20 C ATOM 199 C GLU A 17 23.026 -0.059 -3.822 1.00 33.35 C ATOM 200 O GLU A 17 23.803 -0.362 -2.917 1.00 41.33 O ATOM 201 CB GLU A 17 24.751 1.532 -4.688 1.00 23.13 C ATOM 202 CG GLU A 17 25.498 2.067 -5.898 1.00 72.33 C ATOM 203 CD GLU A 17 26.927 2.458 -5.576 1.00 40.03 C ATOM 204 OE1 GLU A 17 27.121 3.475 -4.878 1.00 24.52 O ATOM 205 OE2 GLU A 17 27.851 1.747 -6.023 1.00 62.33 O ATOM 0 H GLU A 17 22.293 1.492 -6.564 1.00 55.22 H new ATOM 0 HA GLU A 17 23.769 -0.004 -5.826 1.00 62.20 H new ATOM 0 HB2 GLU A 17 24.453 2.369 -4.056 1.00 23.13 H new ATOM 0 HB3 GLU A 17 25.427 0.913 -4.099 1.00 23.13 H new ATOM 0 HG2 GLU A 17 25.500 1.310 -6.682 1.00 72.33 H new ATOM 0 HG3 GLU A 17 24.968 2.934 -6.293 1.00 72.33 H new ATOM 212 N GLY A 18 21.734 -0.374 -3.800 1.00 51.23 N ATOM 213 CA GLY A 18 21.167 -1.106 -2.683 1.00 10.22 C ATOM 214 C GLY A 18 21.087 -2.596 -2.947 1.00 21.32 C ATOM 215 O GLY A 18 20.400 -3.034 -3.870 1.00 52.21 O ATOM 0 H GLY A 18 21.070 -0.135 -4.536 1.00 51.23 H new ATOM 0 HA2 GLY A 18 21.771 -0.930 -1.793 1.00 10.22 H new ATOM 0 HA3 GLY A 18 20.168 -0.724 -2.471 1.00 10.22 H new ATOM 219 N ILE A 19 21.792 -3.378 -2.136 1.00 4.30 N ATOM 220 CA ILE A 19 21.798 -4.827 -2.287 1.00 65.44 C ATOM 221 C ILE A 19 20.439 -5.422 -1.938 1.00 33.43 C ATOM 222 O ILE A 19 20.018 -6.421 -2.520 1.00 51.01 O ATOM 223 CB ILE A 19 22.875 -5.481 -1.402 1.00 25.52 C ATOM 224 CG1 ILE A 19 24.259 -4.929 -1.752 1.00 31.51 C ATOM 225 CG2 ILE A 19 22.846 -6.994 -1.563 1.00 25.15 C ATOM 226 CD1 ILE A 19 25.341 -5.352 -0.783 1.00 11.01 C ATOM 0 H ILE A 19 22.366 -3.032 -1.368 1.00 4.30 H new ATOM 0 HA ILE A 19 22.024 -5.034 -3.333 1.00 65.44 H new ATOM 0 HB ILE A 19 22.662 -5.242 -0.360 1.00 25.52 H new ATOM 0 HG12 ILE A 19 24.530 -5.260 -2.754 1.00 31.51 H new ATOM 0 HG13 ILE A 19 24.211 -3.840 -1.778 1.00 31.51 H new ATOM 0 HG21 ILE A 19 23.613 -7.442 -0.931 1.00 25.15 H new ATOM 0 HG22 ILE A 19 21.867 -7.372 -1.269 1.00 25.15 H new ATOM 0 HG23 ILE A 19 23.037 -7.253 -2.604 1.00 25.15 H new ATOM 0 HD11 ILE A 19 26.294 -4.924 -1.093 1.00 11.01 H new ATOM 0 HD12 ILE A 19 25.092 -4.998 0.217 1.00 11.01 H new ATOM 0 HD13 ILE A 19 25.417 -6.439 -0.774 1.00 11.01 H new ATOM 238 N GLY A 20 19.754 -4.800 -0.983 1.00 2.13 N ATOM 239 CA GLY A 20 18.448 -5.281 -0.573 1.00 12.23 C ATOM 240 C GLY A 20 17.320 -4.630 -1.350 1.00 24.25 C ATOM 241 O GLY A 20 16.524 -3.878 -0.788 1.00 72.31 O ATOM 0 H GLY A 20 20.081 -3.971 -0.486 1.00 2.13 H new ATOM 0 HA2 GLY A 20 18.403 -6.361 -0.710 1.00 12.23 H new ATOM 0 HA3 GLY A 20 18.311 -5.088 0.491 1.00 12.23 H new ATOM 245 N SER A 21 17.254 -4.918 -2.645 1.00 75.24 N ATOM 246 CA SER A 21 16.219 -4.351 -3.502 1.00 74.20 C ATOM 247 C SER A 21 14.833 -4.584 -2.907 1.00 61.11 C ATOM 248 O SER A 21 13.915 -3.789 -3.111 1.00 40.34 O ATOM 249 CB SER A 21 16.294 -4.963 -4.902 1.00 41.03 C ATOM 250 OG SER A 21 15.898 -6.323 -4.886 1.00 61.54 O ATOM 0 H SER A 21 17.905 -5.540 -3.124 1.00 75.24 H new ATOM 0 HA SER A 21 16.390 -3.277 -3.573 1.00 74.20 H new ATOM 0 HB2 SER A 21 15.653 -4.402 -5.582 1.00 41.03 H new ATOM 0 HB3 SER A 21 17.312 -4.882 -5.284 1.00 41.03 H new ATOM 0 HG SER A 21 15.953 -6.690 -5.793 1.00 61.54 H new ATOM 255 N LEU A 22 14.689 -5.680 -2.170 1.00 5.20 N ATOM 256 CA LEU A 22 13.416 -6.019 -1.544 1.00 63.40 C ATOM 257 C LEU A 22 12.907 -4.866 -0.685 1.00 60.22 C ATOM 258 O LEU A 22 11.700 -4.668 -0.545 1.00 60.25 O ATOM 259 CB LEU A 22 13.566 -7.279 -0.690 1.00 34.44 C ATOM 260 CG LEU A 22 14.278 -7.101 0.651 1.00 3.53 C ATOM 261 CD1 LEU A 22 14.073 -8.323 1.532 1.00 15.25 C ATOM 262 CD2 LEU A 22 15.762 -6.840 0.436 1.00 10.41 C ATOM 0 H LEU A 22 15.438 -6.349 -1.991 1.00 5.20 H new ATOM 0 HA LEU A 22 12.689 -6.207 -2.334 1.00 63.40 H new ATOM 0 HB2 LEU A 22 12.572 -7.685 -0.500 1.00 34.44 H new ATOM 0 HB3 LEU A 22 14.109 -8.025 -1.271 1.00 34.44 H new ATOM 0 HG LEU A 22 13.846 -6.238 1.157 1.00 3.53 H new ATOM 0 HD11 LEU A 22 14.587 -8.177 2.482 1.00 15.25 H new ATOM 0 HD12 LEU A 22 13.008 -8.466 1.714 1.00 15.25 H new ATOM 0 HD13 LEU A 22 14.477 -9.204 1.032 1.00 15.25 H new ATOM 0 HD21 LEU A 22 16.253 -6.716 1.401 1.00 10.41 H new ATOM 0 HD22 LEU A 22 16.207 -7.684 -0.092 1.00 10.41 H new ATOM 0 HD23 LEU A 22 15.890 -5.934 -0.156 1.00 10.41 H new ATOM 274 N VAL A 23 13.836 -4.106 -0.113 1.00 75.21 N ATOM 275 CA VAL A 23 13.481 -2.970 0.729 1.00 21.23 C ATOM 276 C VAL A 23 13.201 -1.729 -0.111 1.00 33.42 C ATOM 277 O VAL A 23 12.469 -0.834 0.310 1.00 71.42 O ATOM 278 CB VAL A 23 14.599 -2.651 1.740 1.00 54.30 C ATOM 279 CG1 VAL A 23 14.153 -1.559 2.701 1.00 23.23 C ATOM 280 CG2 VAL A 23 15.006 -3.906 2.497 1.00 5.50 C ATOM 0 H VAL A 23 14.839 -4.257 -0.217 1.00 75.21 H new ATOM 0 HA VAL A 23 12.578 -3.248 1.272 1.00 21.23 H new ATOM 0 HB VAL A 23 15.468 -2.287 1.192 1.00 54.30 H new ATOM 0 HG11 VAL A 23 14.955 -1.347 3.408 1.00 23.23 H new ATOM 0 HG12 VAL A 23 13.915 -0.655 2.140 1.00 23.23 H new ATOM 0 HG13 VAL A 23 13.269 -1.892 3.245 1.00 23.23 H new ATOM 0 HG21 VAL A 23 15.797 -3.662 3.207 1.00 5.50 H new ATOM 0 HG22 VAL A 23 14.145 -4.302 3.035 1.00 5.50 H new ATOM 0 HG23 VAL A 23 15.369 -4.654 1.792 1.00 5.50 H new ATOM 290 N GLY A 24 13.788 -1.683 -1.303 1.00 2.02 N ATOM 291 CA GLY A 24 13.589 -0.547 -2.184 1.00 61.42 C ATOM 292 C GLY A 24 12.130 -0.336 -2.537 1.00 1.13 C ATOM 293 O GLY A 24 11.679 0.799 -2.694 1.00 42.31 O ATOM 0 H GLY A 24 14.398 -2.412 -1.674 1.00 2.02 H new ATOM 0 HA2 GLY A 24 13.978 0.352 -1.706 1.00 61.42 H new ATOM 0 HA3 GLY A 24 14.163 -0.695 -3.099 1.00 61.42 H new ATOM 297 N THR A 25 11.388 -1.432 -2.663 1.00 43.01 N ATOM 298 CA THR A 25 9.973 -1.362 -3.002 1.00 54.11 C ATOM 299 C THR A 25 9.206 -0.516 -1.991 1.00 64.44 C ATOM 300 O THR A 25 8.136 0.011 -2.293 1.00 61.34 O ATOM 301 CB THR A 25 9.340 -2.765 -3.065 1.00 50.13 C ATOM 302 OG1 THR A 25 9.170 -3.286 -1.742 1.00 42.23 O ATOM 303 CG2 THR A 25 10.206 -3.713 -3.882 1.00 13.43 C ATOM 0 H THR A 25 11.745 -2.379 -2.535 1.00 43.01 H new ATOM 0 HA THR A 25 9.907 -0.897 -3.986 1.00 54.11 H new ATOM 0 HB THR A 25 8.367 -2.679 -3.549 1.00 50.13 H new ATOM 0 HG1 THR A 25 10.006 -3.702 -1.444 1.00 42.23 H new ATOM 0 HG21 THR A 25 9.739 -4.697 -3.912 1.00 13.43 H new ATOM 0 HG22 THR A 25 10.309 -3.329 -4.897 1.00 13.43 H new ATOM 0 HG23 THR A 25 11.191 -3.793 -3.423 1.00 13.43 H new ATOM 310 N ALA A 26 9.761 -0.390 -0.790 1.00 65.44 N ATOM 311 CA ALA A 26 9.131 0.394 0.264 1.00 20.21 C ATOM 312 C ALA A 26 9.123 1.878 -0.086 1.00 1.13 C ATOM 313 O ALA A 26 8.329 2.649 0.454 1.00 4.12 O ATOM 314 CB ALA A 26 9.843 0.166 1.589 1.00 23.31 C ATOM 0 H ALA A 26 10.646 -0.821 -0.523 1.00 65.44 H new ATOM 0 HA ALA A 26 8.096 0.064 0.359 1.00 20.21 H new ATOM 0 HB1 ALA A 26 9.362 0.758 2.367 1.00 23.31 H new ATOM 0 HB2 ALA A 26 9.792 -0.890 1.853 1.00 23.31 H new ATOM 0 HB3 ALA A 26 10.887 0.467 1.498 1.00 23.31 H new ATOM 320 N PHE A 27 10.012 2.272 -0.992 1.00 14.43 N ATOM 321 CA PHE A 27 10.108 3.665 -1.412 1.00 52.43 C ATOM 322 C PHE A 27 8.763 4.174 -1.923 1.00 33.41 C ATOM 323 O PHE A 27 8.460 5.364 -1.832 1.00 72.21 O ATOM 324 CB PHE A 27 11.171 3.819 -2.502 1.00 73.02 C ATOM 325 CG PHE A 27 11.749 5.203 -2.585 1.00 75.13 C ATOM 326 CD1 PHE A 27 11.024 6.237 -3.155 1.00 50.33 C ATOM 327 CD2 PHE A 27 13.016 5.470 -2.093 1.00 31.41 C ATOM 328 CE1 PHE A 27 11.554 7.511 -3.234 1.00 13.43 C ATOM 329 CE2 PHE A 27 13.551 6.742 -2.168 1.00 73.12 C ATOM 330 CZ PHE A 27 12.818 7.764 -2.738 1.00 41.34 C ATOM 0 H PHE A 27 10.676 1.647 -1.449 1.00 14.43 H new ATOM 0 HA PHE A 27 10.396 4.260 -0.545 1.00 52.43 H new ATOM 0 HB2 PHE A 27 11.976 3.108 -2.316 1.00 73.02 H new ATOM 0 HB3 PHE A 27 10.732 3.559 -3.465 1.00 73.02 H new ATOM 0 HD1 PHE A 27 10.034 6.045 -3.542 1.00 50.33 H new ATOM 0 HD2 PHE A 27 13.593 4.674 -1.645 1.00 31.41 H new ATOM 0 HE1 PHE A 27 10.980 8.308 -3.683 1.00 13.43 H new ATOM 0 HE2 PHE A 27 14.541 6.936 -1.782 1.00 73.12 H new ATOM 0 HZ PHE A 27 13.232 8.760 -2.796 1.00 41.34 H new ATOM 353 N LEU A 29 6.116 3.857 -0.633 1.00 3.14 N ATOM 354 CA LEU A 29 5.325 4.276 0.519 1.00 33.31 C ATOM 355 C LEU A 29 5.779 5.641 1.025 1.00 42.00 C ATOM 356 O LEU A 29 4.976 6.429 1.521 1.00 12.43 O ATOM 357 CB LEU A 29 5.434 3.241 1.641 1.00 53.42 C ATOM 358 CG LEU A 29 4.987 1.821 1.290 1.00 4.53 C ATOM 359 CD1 LEU A 29 5.242 0.879 2.456 1.00 30.22 C ATOM 360 CD2 LEU A 29 3.517 1.806 0.901 1.00 75.34 C ATOM 0 HA LEU A 29 4.284 4.354 0.205 1.00 33.31 H new ATOM 0 HB2 LEU A 29 6.472 3.202 1.973 1.00 53.42 H new ATOM 0 HB3 LEU A 29 4.841 3.588 2.487 1.00 53.42 H new ATOM 0 HG LEU A 29 5.571 1.476 0.437 1.00 4.53 H new ATOM 0 HD11 LEU A 29 4.918 -0.127 2.189 1.00 30.22 H new ATOM 0 HD12 LEU A 29 6.307 0.867 2.688 1.00 30.22 H new ATOM 0 HD13 LEU A 29 4.684 1.220 3.328 1.00 30.22 H new ATOM 0 HD21 LEU A 29 3.216 0.788 0.654 1.00 75.34 H new ATOM 0 HD22 LEU A 29 2.916 2.170 1.735 1.00 75.34 H new ATOM 0 HD23 LEU A 29 3.363 2.449 0.035 1.00 75.34 H new ATOM 372 N GLY A 30 7.074 5.915 0.893 1.00 32.54 N ATOM 373 CA GLY A 30 7.613 7.186 1.340 1.00 75.03 C ATOM 374 C GLY A 30 8.943 7.035 2.050 1.00 31.42 C ATOM 375 O GLY A 30 9.028 6.382 3.091 1.00 53.43 O ATOM 0 H GLY A 30 7.759 5.279 0.484 1.00 32.54 H new ATOM 0 HA2 GLY A 30 7.736 7.847 0.482 1.00 75.03 H new ATOM 0 HA3 GLY A 30 6.899 7.664 2.011 1.00 75.03 H new