USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=6 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+ -114:sc= 0.0497 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 CYS SG : rot 151:sc= 0.516 USER MOD Single : A 12 SER OG : rot -169:sc= 0.012 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.046 -2.181 -1.844 1.00 1.22 N ATOM 2 CA GLY A 1 1.426 -0.971 -2.549 1.00 51.32 C ATOM 3 C GLY A 1 0.712 -0.826 -3.879 1.00 21.34 C ATOM 4 O GLY A 1 0.238 -1.810 -4.446 1.00 43.41 O ATOM 0 H1 GLY A 1 0.538 -1.930 -0.972 1.00 1.22 H new ATOM 0 H2 GLY A 1 0.429 -2.757 -2.451 1.00 1.22 H new ATOM 0 H3 GLY A 1 1.899 -2.725 -1.603 1.00 1.22 H new ATOM 0 HA2 GLY A 1 1.204 -0.106 -1.925 1.00 51.32 H new ATOM 0 HA3 GLY A 1 2.503 -0.975 -2.717 1.00 51.32 H new ATOM 8 N ASN A 2 0.634 0.404 -4.376 1.00 34.23 N ATOM 9 CA ASN A 2 -0.030 0.674 -5.646 1.00 70.21 C ATOM 10 C ASN A 2 0.891 0.356 -6.820 1.00 25.34 C ATOM 11 O ASN A 2 2.098 0.188 -6.647 1.00 3.04 O ATOM 12 CB ASN A 2 -0.473 2.137 -5.713 1.00 31.30 C ATOM 13 CG ASN A 2 -1.807 2.369 -5.030 1.00 73.44 C ATOM 14 OD1 ASN A 2 -2.865 2.125 -5.611 1.00 60.03 O ATOM 15 ND2 ASN A 2 -1.763 2.842 -3.790 1.00 40.15 N ATOM 0 H ASN A 2 1.022 1.229 -3.919 1.00 34.23 H new ATOM 0 HA ASN A 2 -0.908 0.032 -5.712 1.00 70.21 H new ATOM 0 HB2 ASN A 2 0.285 2.765 -5.246 1.00 31.30 H new ATOM 0 HB3 ASN A 2 -0.544 2.445 -6.756 1.00 31.30 H new ATOM 0 HD21 ASN A 2 -2.629 3.017 -3.280 1.00 40.15 H new ATOM 0 HD22 ASN A 2 -0.863 3.030 -3.347 1.00 40.15 H new ATOM 22 N ALA A 3 0.314 0.275 -8.014 1.00 34.13 N ATOM 23 CA ALA A 3 1.083 -0.020 -9.216 1.00 73.22 C ATOM 24 C ALA A 3 2.219 0.980 -9.400 1.00 62.31 C ATOM 25 O ALA A 3 3.276 0.642 -9.932 1.00 71.44 O ATOM 26 CB ALA A 3 0.174 -0.020 -10.437 1.00 24.22 C ATOM 0 H ALA A 3 -0.684 0.410 -8.175 1.00 34.13 H new ATOM 0 HA ALA A 3 1.522 -1.011 -9.103 1.00 73.22 H new ATOM 0 HB1 ALA A 3 0.761 -0.242 -11.328 1.00 24.22 H new ATOM 0 HB2 ALA A 3 -0.600 -0.778 -10.315 1.00 24.22 H new ATOM 0 HB3 ALA A 3 -0.292 0.960 -10.544 1.00 24.22 H new ATOM 32 N ALA A 4 1.994 2.212 -8.957 1.00 2.31 N ATOM 33 CA ALA A 4 3.000 3.261 -9.072 1.00 22.13 C ATOM 34 C ALA A 4 4.185 2.989 -8.151 1.00 34.44 C ATOM 35 O ALA A 4 5.341 3.101 -8.559 1.00 53.31 O ATOM 36 CB ALA A 4 2.387 4.617 -8.759 1.00 15.54 C ATOM 0 H ALA A 4 1.124 2.509 -8.515 1.00 2.31 H new ATOM 0 HA ALA A 4 3.365 3.268 -10.099 1.00 22.13 H new ATOM 0 HB1 ALA A 4 3.150 5.391 -8.849 1.00 15.54 H new ATOM 0 HB2 ALA A 4 1.578 4.821 -9.461 1.00 15.54 H new ATOM 0 HB3 ALA A 4 1.993 4.612 -7.743 1.00 15.54 H new ATOM 42 N CYS A 5 3.890 2.630 -6.905 1.00 54.44 N ATOM 43 CA CYS A 5 4.930 2.343 -5.925 1.00 52.11 C ATOM 44 C CYS A 5 5.738 1.115 -6.334 1.00 32.34 C ATOM 45 O CYS A 5 6.969 1.142 -6.340 1.00 34.53 O ATOM 46 CB CYS A 5 4.311 2.124 -4.543 1.00 72.43 C ATOM 47 SG CYS A 5 5.495 1.559 -3.279 1.00 41.52 S ATOM 0 H CYS A 5 2.939 2.531 -6.551 1.00 54.44 H new ATOM 0 HA CYS A 5 5.602 3.200 -5.883 1.00 52.11 H new ATOM 0 HB2 CYS A 5 3.856 3.056 -4.209 1.00 72.43 H new ATOM 0 HB3 CYS A 5 3.509 1.391 -4.628 1.00 72.43 H new ATOM 0 HG CYS A 5 5.108 1.969 -2.108 1.00 41.52 H new ATOM 52 N VAL A 6 5.036 0.038 -6.675 1.00 3.41 N ATOM 53 CA VAL A 6 5.687 -1.200 -7.086 1.00 42.31 C ATOM 54 C VAL A 6 6.651 -0.956 -8.242 1.00 24.14 C ATOM 55 O VAL A 6 7.840 -1.263 -8.146 1.00 42.24 O ATOM 56 CB VAL A 6 4.656 -2.263 -7.508 1.00 53.22 C ATOM 57 CG1 VAL A 6 5.354 -3.546 -7.933 1.00 40.41 C ATOM 58 CG2 VAL A 6 3.674 -2.530 -6.378 1.00 14.04 C ATOM 0 H VAL A 6 4.017 -0.001 -6.675 1.00 3.41 H new ATOM 0 HA VAL A 6 6.243 -1.567 -6.223 1.00 42.31 H new ATOM 0 HB VAL A 6 4.097 -1.882 -8.363 1.00 53.22 H new ATOM 0 HG11 VAL A 6 4.609 -4.285 -8.228 1.00 40.41 H new ATOM 0 HG12 VAL A 6 6.013 -3.339 -8.776 1.00 40.41 H new ATOM 0 HG13 VAL A 6 5.941 -3.934 -7.100 1.00 40.41 H new ATOM 0 HG21 VAL A 6 2.952 -3.284 -6.693 1.00 14.04 H new ATOM 0 HG22 VAL A 6 4.215 -2.890 -5.503 1.00 14.04 H new ATOM 0 HG23 VAL A 6 3.149 -1.608 -6.127 1.00 14.04 H new ATOM 68 N ILE A 7 6.132 -0.403 -9.332 1.00 14.51 N ATOM 69 CA ILE A 7 6.947 -0.116 -10.506 1.00 22.14 C ATOM 70 C ILE A 7 7.967 0.979 -10.212 1.00 65.42 C ATOM 71 O ILE A 7 8.998 1.076 -10.877 1.00 70.32 O ATOM 72 CB ILE A 7 6.079 0.314 -11.703 1.00 2.42 C ATOM 73 CG1 ILE A 7 5.076 -0.786 -12.055 1.00 63.14 C ATOM 74 CG2 ILE A 7 6.956 0.643 -12.902 1.00 2.23 C ATOM 75 CD1 ILE A 7 5.726 -2.106 -12.406 1.00 22.33 C ATOM 0 H ILE A 7 5.150 -0.144 -9.427 1.00 14.51 H new ATOM 0 HA ILE A 7 7.470 -1.038 -10.760 1.00 22.14 H new ATOM 0 HB ILE A 7 5.524 1.210 -11.427 1.00 2.42 H new ATOM 0 HG12 ILE A 7 4.402 -0.935 -11.212 1.00 63.14 H new ATOM 0 HG13 ILE A 7 4.466 -0.455 -12.896 1.00 63.14 H new ATOM 0 HG21 ILE A 7 6.328 0.945 -13.740 1.00 2.23 H new ATOM 0 HG22 ILE A 7 7.634 1.457 -12.645 1.00 2.23 H new ATOM 0 HG23 ILE A 7 7.535 -0.237 -13.182 1.00 2.23 H new ATOM 0 HD11 ILE A 7 4.955 -2.839 -12.644 1.00 22.33 H new ATOM 0 HD12 ILE A 7 6.379 -1.972 -13.269 1.00 22.33 H new ATOM 0 HD13 ILE A 7 6.313 -2.459 -11.558 1.00 22.33 H new ATOM 87 N GLY A 8 7.674 1.801 -9.209 1.00 74.14 N ATOM 88 CA GLY A 8 8.576 2.877 -8.844 1.00 11.12 C ATOM 89 C GLY A 8 9.938 2.370 -8.414 1.00 3.52 C ATOM 90 O GLY A 8 10.908 3.128 -8.379 1.00 43.31 O ATOM 0 H GLY A 8 6.828 1.741 -8.643 1.00 74.14 H new ATOM 0 HA2 GLY A 8 8.694 3.552 -9.692 1.00 11.12 H new ATOM 0 HA3 GLY A 8 8.135 3.458 -8.034 1.00 11.12 H new ATOM 94 N CYS A 9 10.013 1.086 -8.083 1.00 72.44 N ATOM 95 CA CYS A 9 11.266 0.478 -7.651 1.00 55.01 C ATOM 96 C CYS A 9 11.521 -0.830 -8.394 1.00 74.13 C ATOM 97 O CYS A 9 12.261 -1.692 -7.919 1.00 14.23 O ATOM 98 CB CYS A 9 11.239 0.224 -6.143 1.00 23.43 C ATOM 99 SG CYS A 9 9.697 -0.539 -5.544 1.00 21.11 S ATOM 0 H CYS A 9 9.220 0.445 -8.106 1.00 72.44 H new ATOM 0 HA CYS A 9 12.076 1.170 -7.882 1.00 55.01 H new ATOM 0 HB2 CYS A 9 12.077 -0.421 -5.879 1.00 23.43 H new ATOM 0 HB3 CYS A 9 11.389 1.170 -5.623 1.00 23.43 H new ATOM 104 N ILE A 10 10.903 -0.970 -9.562 1.00 61.54 N ATOM 105 CA ILE A 10 11.064 -2.172 -10.372 1.00 23.14 C ATOM 106 C ILE A 10 12.521 -2.371 -10.777 1.00 10.32 C ATOM 107 O ILE A 10 12.979 -3.499 -10.953 1.00 0.22 O ATOM 108 CB ILE A 10 10.193 -2.117 -11.640 1.00 61.44 C ATOM 109 CG1 ILE A 10 10.187 -3.478 -12.340 1.00 43.14 C ATOM 110 CG2 ILE A 10 10.696 -1.033 -12.582 1.00 21.40 C ATOM 111 CD1 ILE A 10 8.798 -4.001 -12.633 1.00 44.23 C ATOM 0 H ILE A 10 10.286 -0.267 -9.969 1.00 61.54 H new ATOM 0 HA ILE A 10 10.743 -3.012 -9.757 1.00 23.14 H new ATOM 0 HB ILE A 10 9.171 -1.873 -11.351 1.00 61.44 H new ATOM 0 HG12 ILE A 10 10.741 -3.399 -13.275 1.00 43.14 H new ATOM 0 HG13 ILE A 10 10.714 -4.200 -11.717 1.00 43.14 H new ATOM 0 HG21 ILE A 10 10.070 -1.007 -13.474 1.00 21.40 H new ATOM 0 HG22 ILE A 10 10.653 -0.066 -12.080 1.00 21.40 H new ATOM 0 HG23 ILE A 10 11.726 -1.248 -12.868 1.00 21.40 H new ATOM 0 HD11 ILE A 10 8.871 -4.969 -13.129 1.00 44.23 H new ATOM 0 HD12 ILE A 10 8.247 -4.113 -11.699 1.00 44.23 H new ATOM 0 HD13 ILE A 10 8.274 -3.299 -13.282 1.00 44.23 H new ATOM 123 N GLY A 11 13.245 -1.265 -10.922 1.00 24.14 N ATOM 124 CA GLY A 11 14.644 -1.339 -11.303 1.00 74.22 C ATOM 125 C GLY A 11 15.470 -0.222 -10.697 1.00 71.13 C ATOM 126 O GLY A 11 16.543 0.109 -11.201 1.00 63.40 O ATOM 0 H GLY A 11 12.888 -0.320 -10.783 1.00 24.14 H new ATOM 0 HA2 GLY A 11 15.052 -2.300 -10.990 1.00 74.22 H new ATOM 0 HA3 GLY A 11 14.724 -1.298 -12.389 1.00 74.22 H new ATOM 130 N SER A 12 14.968 0.362 -9.614 1.00 5.02 N ATOM 131 CA SER A 12 15.665 1.453 -8.942 1.00 21.44 C ATOM 132 C SER A 12 16.812 0.920 -8.088 1.00 44.24 C ATOM 133 O SER A 12 17.822 1.597 -7.892 1.00 41.24 O ATOM 134 CB SER A 12 14.691 2.247 -8.069 1.00 24.22 C ATOM 135 OG SER A 12 13.677 2.849 -8.854 1.00 61.33 O ATOM 0 H SER A 12 14.082 0.098 -9.183 1.00 5.02 H new ATOM 0 HA SER A 12 16.079 2.112 -9.705 1.00 21.44 H new ATOM 0 HB2 SER A 12 14.239 1.586 -7.330 1.00 24.22 H new ATOM 0 HB3 SER A 12 15.234 3.016 -7.519 1.00 24.22 H new ATOM 0 HG SER A 12 13.174 3.486 -8.305 1.00 61.33 H new ATOM 141 N CYS A 13 16.650 -0.298 -7.583 1.00 15.22 N ATOM 142 CA CYS A 13 17.670 -0.923 -6.750 1.00 35.31 C ATOM 143 C CYS A 13 18.999 -1.012 -7.493 1.00 63.21 C ATOM 144 O CYS A 13 20.067 -1.022 -6.880 1.00 14.45 O ATOM 145 CB CYS A 13 17.219 -2.320 -6.319 1.00 23.54 C ATOM 146 SG CYS A 13 16.116 -2.332 -4.869 1.00 3.21 S ATOM 0 H CYS A 13 15.821 -0.872 -7.736 1.00 15.22 H new ATOM 0 HA CYS A 13 17.810 -0.304 -5.864 1.00 35.31 H new ATOM 0 HB2 CYS A 13 16.708 -2.799 -7.154 1.00 23.54 H new ATOM 0 HB3 CYS A 13 18.100 -2.922 -6.097 1.00 23.54 H new ATOM 151 N VAL A 14 18.927 -1.077 -8.819 1.00 32.12 N ATOM 152 CA VAL A 14 20.124 -1.164 -9.647 1.00 11.24 C ATOM 153 C VAL A 14 20.793 0.199 -9.790 1.00 31.42 C ATOM 154 O VAL A 14 22.007 0.325 -9.629 1.00 62.01 O ATOM 155 CB VAL A 14 19.799 -1.714 -11.048 1.00 55.51 C ATOM 156 CG1 VAL A 14 21.077 -1.972 -11.831 1.00 1.14 C ATOM 157 CG2 VAL A 14 18.963 -2.980 -10.942 1.00 62.43 C ATOM 0 H VAL A 14 18.052 -1.071 -9.343 1.00 32.12 H new ATOM 0 HA VAL A 14 20.807 -1.850 -9.146 1.00 11.24 H new ATOM 0 HB VAL A 14 19.217 -0.966 -11.587 1.00 55.51 H new ATOM 0 HG11 VAL A 14 20.827 -2.360 -12.818 1.00 1.14 H new ATOM 0 HG12 VAL A 14 21.633 -1.040 -11.938 1.00 1.14 H new ATOM 0 HG13 VAL A 14 21.689 -2.701 -11.299 1.00 1.14 H new ATOM 0 HG21 VAL A 14 18.742 -3.355 -11.941 1.00 62.43 H new ATOM 0 HG22 VAL A 14 19.516 -3.736 -10.385 1.00 62.43 H new ATOM 0 HG23 VAL A 14 18.030 -2.758 -10.424 1.00 62.43 H new ATOM 167 N ILE A 15 19.993 1.215 -10.092 1.00 51.53 N ATOM 168 CA ILE A 15 20.508 2.569 -10.256 1.00 14.45 C ATOM 169 C ILE A 15 21.029 3.122 -8.934 1.00 0.35 C ATOM 170 O ILE A 15 21.890 4.002 -8.913 1.00 55.31 O ATOM 171 CB ILE A 15 19.428 3.520 -10.806 1.00 71.43 C ATOM 172 CG1 ILE A 15 18.784 2.923 -12.060 1.00 10.24 C ATOM 173 CG2 ILE A 15 20.028 4.884 -11.111 1.00 23.13 C ATOM 174 CD1 ILE A 15 19.757 2.715 -13.199 1.00 4.44 C ATOM 0 H ILE A 15 18.986 1.127 -10.228 1.00 51.53 H new ATOM 0 HA ILE A 15 21.328 2.510 -10.972 1.00 14.45 H new ATOM 0 HB ILE A 15 18.656 3.647 -10.047 1.00 71.43 H new ATOM 0 HG12 ILE A 15 18.327 1.967 -11.804 1.00 10.24 H new ATOM 0 HG13 ILE A 15 17.981 3.580 -12.394 1.00 10.24 H new ATOM 0 HG21 ILE A 15 19.252 5.544 -11.499 1.00 23.13 H new ATOM 0 HG22 ILE A 15 20.445 5.310 -10.199 1.00 23.13 H new ATOM 0 HG23 ILE A 15 20.818 4.776 -11.855 1.00 23.13 H new ATOM 0 HD11 ILE A 15 19.231 2.289 -14.054 1.00 4.44 H new ATOM 0 HD12 ILE A 15 20.195 3.672 -13.482 1.00 4.44 H new ATOM 0 HD13 ILE A 15 20.547 2.034 -12.883 1.00 4.44 H new ATOM 186 N SER A 16 20.503 2.599 -7.831 1.00 21.32 N ATOM 187 CA SER A 16 20.914 3.041 -6.503 1.00 51.24 C ATOM 188 C SER A 16 22.015 2.143 -5.948 1.00 61.00 C ATOM 189 O SER A 16 22.829 2.574 -5.132 1.00 43.14 O ATOM 190 CB SER A 16 19.716 3.047 -5.551 1.00 44.14 C ATOM 191 OG SER A 16 20.018 3.747 -4.357 1.00 1.22 O ATOM 0 H SER A 16 19.791 1.868 -7.830 1.00 21.32 H new ATOM 0 HA SER A 16 21.305 4.055 -6.589 1.00 51.24 H new ATOM 0 HB2 SER A 16 18.860 3.510 -6.041 1.00 44.14 H new ATOM 0 HB3 SER A 16 19.431 2.022 -5.313 1.00 44.14 H new ATOM 0 HG SER A 16 19.236 3.738 -3.766 1.00 1.22 H new ATOM 197 N GLU A 17 22.032 0.892 -6.397 1.00 22.31 N ATOM 198 CA GLU A 17 23.032 -0.068 -5.944 1.00 45.22 C ATOM 199 C GLU A 17 23.113 -0.092 -4.421 1.00 2.25 C ATOM 200 O GLU A 17 24.195 0.010 -3.844 1.00 20.53 O ATOM 201 CB GLU A 17 24.403 0.274 -6.533 1.00 53.11 C ATOM 202 CG GLU A 17 24.523 -0.037 -8.015 1.00 70.35 C ATOM 203 CD GLU A 17 25.950 -0.334 -8.435 1.00 55.14 C ATOM 204 OE1 GLU A 17 26.496 -1.365 -7.990 1.00 41.22 O ATOM 205 OE2 GLU A 17 26.519 0.464 -9.208 1.00 43.33 O ATOM 0 H GLU A 17 21.365 0.520 -7.073 1.00 22.31 H new ATOM 0 HA GLU A 17 22.732 -1.057 -6.290 1.00 45.22 H new ATOM 0 HB2 GLU A 17 24.603 1.334 -6.375 1.00 53.11 H new ATOM 0 HB3 GLU A 17 25.170 -0.279 -5.991 1.00 53.11 H new ATOM 0 HG2 GLU A 17 23.892 -0.893 -8.255 1.00 70.35 H new ATOM 0 HG3 GLU A 17 24.147 0.808 -8.591 1.00 70.35 H new ATOM 212 N GLY A 18 21.959 -0.226 -3.775 1.00 33.15 N ATOM 213 CA GLY A 18 21.920 -0.260 -2.324 1.00 71.12 C ATOM 214 C GLY A 18 22.049 -1.666 -1.774 1.00 23.54 C ATOM 215 O GLY A 18 22.753 -2.501 -2.344 1.00 2.25 O ATOM 0 H GLY A 18 21.050 -0.312 -4.230 1.00 33.15 H new ATOM 0 HA2 GLY A 18 22.726 0.357 -1.927 1.00 71.12 H new ATOM 0 HA3 GLY A 18 20.983 0.178 -1.978 1.00 71.12 H new ATOM 219 N ILE A 19 21.370 -1.930 -0.662 1.00 44.23 N ATOM 220 CA ILE A 19 21.414 -3.245 -0.035 1.00 15.22 C ATOM 221 C ILE A 19 20.709 -4.288 -0.895 1.00 41.05 C ATOM 222 O ILE A 19 21.300 -5.299 -1.272 1.00 30.34 O ATOM 223 CB ILE A 19 20.764 -3.224 1.361 1.00 12.14 C ATOM 224 CG1 ILE A 19 21.464 -2.201 2.259 1.00 63.54 C ATOM 225 CG2 ILE A 19 20.813 -4.609 1.989 1.00 14.10 C ATOM 226 CD1 ILE A 19 22.926 -2.508 2.498 1.00 61.45 C ATOM 0 H ILE A 19 20.783 -1.251 -0.177 1.00 44.23 H new ATOM 0 HA ILE A 19 22.466 -3.512 0.066 1.00 15.22 H new ATOM 0 HB ILE A 19 19.719 -2.931 1.254 1.00 12.14 H new ATOM 0 HG12 ILE A 19 21.378 -1.213 1.807 1.00 63.54 H new ATOM 0 HG13 ILE A 19 20.948 -2.158 3.218 1.00 63.54 H new ATOM 0 HG21 ILE A 19 20.350 -4.578 2.975 1.00 14.10 H new ATOM 0 HG22 ILE A 19 20.274 -5.314 1.357 1.00 14.10 H new ATOM 0 HG23 ILE A 19 21.851 -4.928 2.085 1.00 14.10 H new ATOM 0 HD11 ILE A 19 23.358 -1.742 3.142 1.00 61.45 H new ATOM 0 HD12 ILE A 19 23.019 -3.482 2.979 1.00 61.45 H new ATOM 0 HD13 ILE A 19 23.455 -2.522 1.545 1.00 61.45 H new ATOM 238 N GLY A 20 19.441 -4.033 -1.206 1.00 23.55 N ATOM 239 CA GLY A 20 18.677 -4.959 -2.021 1.00 41.24 C ATOM 240 C GLY A 20 17.394 -4.346 -2.546 1.00 51.31 C ATOM 241 O GLY A 20 16.771 -3.524 -1.874 1.00 51.55 O ATOM 0 H GLY A 20 18.930 -3.202 -0.908 1.00 23.55 H new ATOM 0 HA2 GLY A 20 19.289 -5.289 -2.861 1.00 41.24 H new ATOM 0 HA3 GLY A 20 18.439 -5.845 -1.432 1.00 41.24 H new ATOM 245 N SER A 21 16.998 -4.745 -3.751 1.00 5.13 N ATOM 246 CA SER A 21 15.784 -4.225 -4.368 1.00 11.22 C ATOM 247 C SER A 21 14.590 -4.378 -3.431 1.00 32.53 C ATOM 248 O SER A 21 13.648 -3.585 -3.470 1.00 63.24 O ATOM 249 CB SER A 21 15.507 -4.948 -5.687 1.00 43.34 C ATOM 250 OG SER A 21 15.134 -6.296 -5.462 1.00 14.11 O ATOM 0 H SER A 21 17.501 -5.427 -4.319 1.00 5.13 H new ATOM 0 HA SER A 21 15.934 -3.164 -4.568 1.00 11.22 H new ATOM 0 HB2 SER A 21 14.713 -4.433 -6.227 1.00 43.34 H new ATOM 0 HB3 SER A 21 16.396 -4.914 -6.317 1.00 43.34 H new ATOM 0 HG SER A 21 14.961 -6.735 -6.321 1.00 14.11 H new ATOM 255 N LEU A 22 14.635 -5.404 -2.588 1.00 65.40 N ATOM 256 CA LEU A 22 13.558 -5.664 -1.639 1.00 40.14 C ATOM 257 C LEU A 22 13.276 -4.432 -0.785 1.00 52.15 C ATOM 258 O LEU A 22 12.152 -4.225 -0.327 1.00 70.23 O ATOM 259 CB LEU A 22 13.917 -6.849 -0.742 1.00 32.43 C ATOM 260 CG LEU A 22 12.739 -7.641 -0.173 1.00 72.42 C ATOM 261 CD1 LEU A 22 13.157 -9.070 0.137 1.00 75.50 C ATOM 262 CD2 LEU A 22 12.191 -6.962 1.073 1.00 11.41 C ATOM 0 H LEU A 22 15.406 -6.070 -2.542 1.00 65.40 H new ATOM 0 HA LEU A 22 12.658 -5.905 -2.205 1.00 40.14 H new ATOM 0 HB2 LEU A 22 14.547 -7.532 -1.311 1.00 32.43 H new ATOM 0 HB3 LEU A 22 14.517 -6.481 0.090 1.00 32.43 H new ATOM 0 HG LEU A 22 11.949 -7.669 -0.924 1.00 72.42 H new ATOM 0 HD11 LEU A 22 12.306 -9.618 0.541 1.00 75.50 H new ATOM 0 HD12 LEU A 22 13.501 -9.555 -0.777 1.00 75.50 H new ATOM 0 HD13 LEU A 22 13.964 -9.062 0.869 1.00 75.50 H new ATOM 0 HD21 LEU A 22 11.353 -7.540 1.464 1.00 11.41 H new ATOM 0 HD22 LEU A 22 12.974 -6.902 1.829 1.00 11.41 H new ATOM 0 HD23 LEU A 22 11.852 -5.957 0.821 1.00 11.41 H new ATOM 274 N VAL A 23 14.303 -3.615 -0.577 1.00 3.30 N ATOM 275 CA VAL A 23 14.165 -2.401 0.219 1.00 44.21 C ATOM 276 C VAL A 23 13.622 -1.251 -0.622 1.00 61.10 C ATOM 277 O VAL A 23 12.972 -0.344 -0.105 1.00 55.35 O ATOM 278 CB VAL A 23 15.512 -1.979 0.837 1.00 53.11 C ATOM 279 CG1 VAL A 23 15.321 -0.799 1.777 1.00 2.51 C ATOM 280 CG2 VAL A 23 16.155 -3.151 1.563 1.00 52.02 C ATOM 0 H VAL A 23 15.240 -3.771 -0.949 1.00 3.30 H new ATOM 0 HA VAL A 23 13.461 -2.626 1.020 1.00 44.21 H new ATOM 0 HB VAL A 23 16.180 -1.668 0.033 1.00 53.11 H new ATOM 0 HG11 VAL A 23 16.283 -0.515 2.204 1.00 2.51 H new ATOM 0 HG12 VAL A 23 14.906 0.044 1.224 1.00 2.51 H new ATOM 0 HG13 VAL A 23 14.637 -1.079 2.578 1.00 2.51 H new ATOM 0 HG21 VAL A 23 17.105 -2.835 1.993 1.00 52.02 H new ATOM 0 HG22 VAL A 23 15.493 -3.494 2.358 1.00 52.02 H new ATOM 0 HG23 VAL A 23 16.328 -3.965 0.859 1.00 52.02 H new ATOM 290 N GLY A 24 13.894 -1.296 -1.923 1.00 32.51 N ATOM 291 CA GLY A 24 13.424 -0.253 -2.815 1.00 45.15 C ATOM 292 C GLY A 24 11.960 -0.412 -3.174 1.00 64.04 C ATOM 293 O GLY A 24 11.160 0.502 -2.973 1.00 4.41 O ATOM 0 H GLY A 24 14.431 -2.036 -2.374 1.00 32.51 H new ATOM 0 HA2 GLY A 24 13.576 0.718 -2.345 1.00 45.15 H new ATOM 0 HA3 GLY A 24 14.021 -0.263 -3.727 1.00 45.15 H new ATOM 297 N THR A 25 11.607 -1.576 -3.710 1.00 30.41 N ATOM 298 CA THR A 25 10.230 -1.851 -4.101 1.00 21.54 C ATOM 299 C THR A 25 9.280 -1.689 -2.919 1.00 65.23 C ATOM 300 O THR A 25 8.085 -1.460 -3.099 1.00 32.41 O ATOM 301 CB THR A 25 10.082 -3.274 -4.672 1.00 71.22 C ATOM 302 OG1 THR A 25 10.153 -4.237 -3.615 1.00 0.14 O ATOM 303 CG2 THR A 25 11.167 -3.560 -5.699 1.00 71.53 C ATOM 0 H THR A 25 12.256 -2.344 -3.883 1.00 30.41 H new ATOM 0 HA THR A 25 9.971 -1.128 -4.874 1.00 21.54 H new ATOM 0 HB THR A 25 9.111 -3.345 -5.162 1.00 71.22 H new ATOM 0 HG1 THR A 25 10.056 -5.139 -3.987 1.00 0.14 H new ATOM 0 HG21 THR A 25 11.042 -4.570 -6.088 1.00 71.53 H new ATOM 0 HG22 THR A 25 11.091 -2.844 -6.517 1.00 71.53 H new ATOM 0 HG23 THR A 25 12.146 -3.471 -5.228 1.00 71.53 H new ATOM 310 N ALA A 26 9.821 -1.809 -1.711 1.00 12.50 N ATOM 311 CA ALA A 26 9.021 -1.672 -0.500 1.00 24.22 C ATOM 312 C ALA A 26 8.888 -0.209 -0.092 1.00 2.12 C ATOM 313 O ALA A 26 7.922 0.177 0.566 1.00 13.02 O ATOM 314 CB ALA A 26 9.635 -2.484 0.632 1.00 53.14 C ATOM 0 H ALA A 26 10.809 -2.001 -1.545 1.00 12.50 H new ATOM 0 HA ALA A 26 8.022 -2.056 -0.708 1.00 24.22 H new ATOM 0 HB1 ALA A 26 9.028 -2.373 1.530 1.00 53.14 H new ATOM 0 HB2 ALA A 26 9.672 -3.535 0.347 1.00 53.14 H new ATOM 0 HB3 ALA A 26 10.645 -2.126 0.830 1.00 53.14 H new ATOM 320 N PHE A 27 9.865 0.602 -0.486 1.00 32.44 N ATOM 321 CA PHE A 27 9.857 2.023 -0.159 1.00 63.21 C ATOM 322 C PHE A 27 8.532 2.665 -0.558 1.00 11.41 C ATOM 323 O PHE A 27 8.054 3.590 0.100 1.00 15.10 O ATOM 324 CB PHE A 27 11.014 2.735 -0.862 1.00 44.52 C ATOM 325 CG PHE A 27 11.423 4.017 -0.194 1.00 43.35 C ATOM 326 CD1 PHE A 27 10.710 5.185 -0.412 1.00 3.22 C ATOM 327 CD2 PHE A 27 12.521 4.054 0.650 1.00 1.31 C ATOM 328 CE1 PHE A 27 11.084 6.366 0.201 1.00 14.43 C ATOM 329 CE2 PHE A 27 12.899 5.232 1.266 1.00 11.33 C ATOM 330 CZ PHE A 27 12.180 6.390 1.041 1.00 41.03 C ATOM 0 H PHE A 27 10.672 0.299 -1.032 1.00 32.44 H new ATOM 0 HA PHE A 27 9.979 2.124 0.919 1.00 63.21 H new ATOM 0 HB2 PHE A 27 11.873 2.065 -0.901 1.00 44.52 H new ATOM 0 HB3 PHE A 27 10.728 2.947 -1.892 1.00 44.52 H new ATOM 0 HD1 PHE A 27 9.852 5.172 -1.068 1.00 3.22 H new ATOM 0 HD2 PHE A 27 13.088 3.152 0.829 1.00 1.31 H new ATOM 0 HE1 PHE A 27 10.520 7.269 0.023 1.00 14.43 H new ATOM 0 HE2 PHE A 27 13.756 5.247 1.923 1.00 11.33 H new ATOM 0 HZ PHE A 27 12.474 7.312 1.521 1.00 41.03 H new ATOM 353 N LEU A 29 5.742 1.857 -0.052 1.00 40.13 N ATOM 354 CA LEU A 29 4.820 1.827 1.077 1.00 34.35 C ATOM 355 C LEU A 29 4.759 3.186 1.767 1.00 34.45 C ATOM 356 O LEU A 29 3.720 3.579 2.296 1.00 34.32 O ATOM 357 CB LEU A 29 5.245 0.752 2.079 1.00 34.24 C ATOM 358 CG LEU A 29 6.368 1.138 3.042 1.00 0.31 C ATOM 359 CD1 LEU A 29 5.796 1.750 4.312 1.00 42.25 C ATOM 360 CD2 LEU A 29 7.228 -0.073 3.372 1.00 32.12 C ATOM 0 HA LEU A 29 3.827 1.589 0.697 1.00 34.35 H new ATOM 0 HB2 LEU A 29 4.372 0.466 2.666 1.00 34.24 H new ATOM 0 HB3 LEU A 29 5.558 -0.131 1.523 1.00 34.24 H new ATOM 0 HG LEU A 29 6.997 1.883 2.555 1.00 0.31 H new ATOM 0 HD11 LEU A 29 6.610 2.018 4.985 1.00 42.25 H new ATOM 0 HD12 LEU A 29 5.224 2.643 4.060 1.00 42.25 H new ATOM 0 HD13 LEU A 29 5.143 1.028 4.802 1.00 42.25 H new ATOM 0 HD21 LEU A 29 8.022 0.221 4.059 1.00 32.12 H new ATOM 0 HD22 LEU A 29 6.611 -0.841 3.838 1.00 32.12 H new ATOM 0 HD23 LEU A 29 7.668 -0.467 2.456 1.00 32.12 H new ATOM 372 N GLY A 30 5.880 3.900 1.756 1.00 13.42 N ATOM 373 CA GLY A 30 5.932 5.209 2.382 1.00 33.31 C ATOM 374 C GLY A 30 7.217 5.432 3.154 1.00 63.43 C ATOM 375 O GLY A 30 8.128 4.605 3.107 1.00 43.11 O ATOM 0 H GLY A 30 6.753 3.596 1.325 1.00 13.42 H new ATOM 0 HA2 GLY A 30 5.834 5.979 1.616 1.00 33.31 H new ATOM 0 HA3 GLY A 30 5.083 5.320 3.056 1.00 33.31 H new