USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 247 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 Set 1.1: A 16 GLN : amide:sc= 0 K(o=-0.5,f=-2.8) USER MOD Set 1.2: A 18 HIS : no HE2:sc= -0.5 K(o=-0.5,f=-3.6!) USER MOD Single : A 10 ASN : amide:sc= -0.0137 K(o=-0.014,f=-0.8) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.0518 K(o=-0.052,f=-1.9!) USER MOD Single : A 17 GLN : amide:sc= -2.66 K(o=-2.7,f=-4!) USER MOD Single : A 20 SER OG : rot -140:sc= -0.0174 USER MOD Single : A 22 LYS NZ :NH3+ -144:sc= -0.408 (180deg=-1.96!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc=-0.00718 X(o=-0.0072,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 32 N GLY A 3 5.672 -3.492 -3.233 1.00 73.33 N ATOM 33 CA GLY A 3 6.896 -3.738 -3.973 1.00 74.13 C ATOM 34 C GLY A 3 8.134 -3.579 -3.114 1.00 44.24 C ATOM 35 O GLY A 3 9.222 -3.307 -3.625 1.00 1.24 O ATOM 0 HA2 GLY A 3 6.871 -4.747 -4.386 1.00 74.13 H new ATOM 0 HA3 GLY A 3 6.952 -3.050 -4.816 1.00 74.13 H new ATOM 39 N LEU A 4 7.971 -3.747 -1.807 1.00 2.42 N ATOM 40 CA LEU A 4 9.085 -3.618 -0.874 1.00 64.20 C ATOM 41 C LEU A 4 9.991 -4.844 -0.935 1.00 71.13 C ATOM 42 O LEU A 4 11.212 -4.722 -1.032 1.00 74.25 O ATOM 43 CB LEU A 4 8.564 -3.426 0.551 1.00 33.10 C ATOM 44 CG LEU A 4 8.244 -1.988 0.961 1.00 72.04 C ATOM 45 CD1 LEU A 4 7.243 -1.969 2.105 1.00 34.11 C ATOM 46 CD2 LEU A 4 9.516 -1.249 1.350 1.00 52.10 C ATOM 0 H LEU A 4 7.078 -3.973 -1.369 1.00 2.42 H new ATOM 0 HA LEU A 4 9.668 -2.743 -1.162 1.00 64.20 H new ATOM 0 HB2 LEU A 4 7.662 -4.026 0.670 1.00 33.10 H new ATOM 0 HB3 LEU A 4 9.305 -3.824 1.244 1.00 33.10 H new ATOM 0 HG LEU A 4 7.798 -1.478 0.107 1.00 72.04 H new ATOM 0 HD11 LEU A 4 7.028 -0.937 2.383 1.00 34.11 H new ATOM 0 HD12 LEU A 4 6.322 -2.460 1.791 1.00 34.11 H new ATOM 0 HD13 LEU A 4 7.661 -2.496 2.963 1.00 34.11 H new ATOM 0 HD21 LEU A 4 9.269 -0.227 1.639 1.00 52.10 H new ATOM 0 HD22 LEU A 4 9.991 -1.759 2.188 1.00 52.10 H new ATOM 0 HD23 LEU A 4 10.200 -1.231 0.502 1.00 52.10 H new ATOM 58 N ALA A 5 9.384 -6.025 -0.880 1.00 31.11 N ATOM 59 CA ALA A 5 10.135 -7.273 -0.933 1.00 72.34 C ATOM 60 C ALA A 5 9.762 -8.086 -2.169 1.00 14.14 C ATOM 61 O ALA A 5 10.587 -8.818 -2.713 1.00 20.31 O ATOM 62 CB ALA A 5 9.895 -8.088 0.329 1.00 11.00 C ATOM 0 H ALA A 5 8.374 -6.144 -0.799 1.00 31.11 H new ATOM 0 HA ALA A 5 11.195 -7.028 -0.997 1.00 72.34 H new ATOM 0 HB1 ALA A 5 10.462 -9.017 0.275 1.00 11.00 H new ATOM 0 HB2 ALA A 5 10.218 -7.516 1.199 1.00 11.00 H new ATOM 0 HB3 ALA A 5 8.833 -8.316 0.418 1.00 11.00 H new ATOM 68 N GLU A 6 8.513 -7.952 -2.605 1.00 10.52 N ATOM 69 CA GLU A 6 8.031 -8.676 -3.775 1.00 44.54 C ATOM 70 C GLU A 6 8.958 -8.458 -4.968 1.00 73.45 C ATOM 71 O GLU A 6 9.360 -9.410 -5.637 1.00 21.24 O ATOM 72 CB GLU A 6 6.612 -8.229 -4.130 1.00 75.22 C ATOM 73 CG GLU A 6 5.529 -9.017 -3.412 1.00 54.22 C ATOM 74 CD GLU A 6 4.140 -8.714 -3.940 1.00 72.35 C ATOM 75 OE1 GLU A 6 3.991 -7.719 -4.679 1.00 52.54 O ATOM 76 OE2 GLU A 6 3.202 -9.472 -3.615 1.00 65.42 O ATOM 0 H GLU A 6 7.817 -7.349 -2.166 1.00 10.52 H new ATOM 0 HA GLU A 6 8.019 -9.739 -3.534 1.00 44.54 H new ATOM 0 HB2 GLU A 6 6.502 -7.172 -3.888 1.00 75.22 H new ATOM 0 HB3 GLU A 6 6.468 -8.326 -5.206 1.00 75.22 H new ATOM 0 HG2 GLU A 6 5.730 -10.083 -3.518 1.00 54.22 H new ATOM 0 HG3 GLU A 6 5.566 -8.791 -2.346 1.00 54.22 H new ATOM 83 N ALA A 7 9.291 -7.199 -5.230 1.00 0.43 N ATOM 84 CA ALA A 7 10.170 -6.856 -6.340 1.00 44.34 C ATOM 85 C ALA A 7 11.513 -7.568 -6.217 1.00 43.54 C ATOM 86 O ALA A 7 12.098 -7.986 -7.217 1.00 3.10 O ATOM 87 CB ALA A 7 10.373 -5.349 -6.407 1.00 65.31 C ATOM 0 H ALA A 7 8.965 -6.399 -4.688 1.00 0.43 H new ATOM 0 HA ALA A 7 9.695 -7.189 -7.263 1.00 44.34 H new ATOM 0 HB1 ALA A 7 11.032 -5.107 -7.241 1.00 65.31 H new ATOM 0 HB2 ALA A 7 9.410 -4.858 -6.551 1.00 65.31 H new ATOM 0 HB3 ALA A 7 10.822 -5.001 -5.477 1.00 65.31 H new ATOM 93 N ILE A 8 11.997 -7.701 -4.987 1.00 15.21 N ATOM 94 CA ILE A 8 13.271 -8.362 -4.734 1.00 75.45 C ATOM 95 C ILE A 8 13.144 -9.875 -4.884 1.00 53.30 C ATOM 96 O ILE A 8 14.073 -10.544 -5.335 1.00 33.12 O ATOM 97 CB ILE A 8 13.803 -8.040 -3.326 1.00 20.02 C ATOM 98 CG1 ILE A 8 13.818 -6.527 -3.096 1.00 74.32 C ATOM 99 CG2 ILE A 8 15.196 -8.623 -3.140 1.00 11.12 C ATOM 100 CD1 ILE A 8 14.613 -5.766 -4.133 1.00 63.45 C ATOM 0 H ILE A 8 11.526 -7.359 -4.149 1.00 15.21 H new ATOM 0 HA ILE A 8 13.976 -7.983 -5.474 1.00 75.45 H new ATOM 0 HB ILE A 8 13.139 -8.494 -2.590 1.00 20.02 H new ATOM 0 HG12 ILE A 8 12.792 -6.158 -3.093 1.00 74.32 H new ATOM 0 HG13 ILE A 8 14.233 -6.322 -2.109 1.00 74.32 H new ATOM 0 HG21 ILE A 8 15.559 -8.387 -2.140 1.00 11.12 H new ATOM 0 HG22 ILE A 8 15.157 -9.705 -3.266 1.00 11.12 H new ATOM 0 HG23 ILE A 8 15.871 -8.195 -3.881 1.00 11.12 H new ATOM 0 HD11 ILE A 8 14.580 -4.700 -3.907 1.00 63.45 H new ATOM 0 HD12 ILE A 8 15.648 -6.107 -4.121 1.00 63.45 H new ATOM 0 HD13 ILE A 8 14.185 -5.941 -5.120 1.00 63.45 H new ATOM 112 N ALA A 9 11.986 -10.406 -4.504 1.00 65.30 N ATOM 113 CA ALA A 9 11.736 -11.839 -4.599 1.00 61.14 C ATOM 114 C ALA A 9 11.345 -12.235 -6.019 1.00 54.31 C ATOM 115 O ALA A 9 11.089 -13.405 -6.299 1.00 53.00 O ATOM 116 CB ALA A 9 10.651 -12.252 -3.616 1.00 51.11 C ATOM 0 H ALA A 9 11.207 -9.866 -4.128 1.00 65.30 H new ATOM 0 HA ALA A 9 12.658 -12.361 -4.345 1.00 61.14 H new ATOM 0 HB1 ALA A 9 10.475 -13.325 -3.698 1.00 51.11 H new ATOM 0 HB2 ALA A 9 10.969 -12.013 -2.601 1.00 51.11 H new ATOM 0 HB3 ALA A 9 9.730 -11.715 -3.843 1.00 51.11 H new ATOM 122 N ASN A 10 11.299 -11.251 -6.911 1.00 44.25 N ATOM 123 CA ASN A 10 10.937 -11.497 -8.303 1.00 4.33 C ATOM 124 C ASN A 10 12.150 -11.956 -9.107 1.00 53.12 C ATOM 125 O ASN A 10 12.014 -12.471 -10.218 1.00 12.24 O ATOM 126 CB ASN A 10 10.345 -10.232 -8.928 1.00 61.45 C ATOM 127 CG ASN A 10 9.319 -10.544 -10.001 1.00 21.13 C ATOM 128 OD1 ASN A 10 9.250 -11.666 -10.502 1.00 64.24 O ATOM 129 ND2 ASN A 10 8.515 -9.549 -10.357 1.00 43.04 N ATOM 0 H ASN A 10 11.508 -10.276 -6.695 1.00 44.25 H new ATOM 0 HA ASN A 10 10.189 -12.289 -8.324 1.00 4.33 H new ATOM 0 HB2 ASN A 10 9.880 -9.628 -8.149 1.00 61.45 H new ATOM 0 HB3 ASN A 10 11.147 -9.633 -9.359 1.00 61.45 H new ATOM 0 HD21 ASN A 10 7.804 -9.699 -11.073 1.00 43.04 H new ATOM 0 HD22 ASN A 10 8.608 -8.635 -9.914 1.00 43.04 H new ATOM 136 N THR A 11 13.337 -11.766 -8.539 1.00 34.40 N ATOM 137 CA THR A 11 14.573 -12.160 -9.202 1.00 61.13 C ATOM 138 C THR A 11 15.263 -13.293 -8.452 1.00 30.53 C ATOM 139 O THR A 11 16.024 -14.066 -9.036 1.00 15.35 O ATOM 140 CB THR A 11 15.547 -10.973 -9.325 1.00 63.21 C ATOM 141 OG1 THR A 11 16.723 -11.376 -10.036 1.00 23.23 O ATOM 142 CG2 THR A 11 15.934 -10.446 -7.951 1.00 61.35 C ATOM 0 H THR A 11 13.468 -11.341 -7.621 1.00 34.40 H new ATOM 0 HA THR A 11 14.301 -12.502 -10.200 1.00 61.13 H new ATOM 0 HB THR A 11 15.046 -10.176 -9.874 1.00 63.21 H new ATOM 0 HG1 THR A 11 17.336 -10.615 -10.111 1.00 23.23 H new ATOM 0 HG21 THR A 11 16.622 -9.608 -8.063 1.00 61.35 H new ATOM 0 HG22 THR A 11 15.040 -10.113 -7.424 1.00 61.35 H new ATOM 0 HG23 THR A 11 16.417 -11.239 -7.380 1.00 61.35 H new ATOM 150 N VAL A 12 14.992 -13.388 -7.154 1.00 24.42 N ATOM 151 CA VAL A 12 15.586 -14.429 -6.323 1.00 70.42 C ATOM 152 C VAL A 12 15.265 -15.817 -6.868 1.00 11.32 C ATOM 153 O VAL A 12 15.968 -16.785 -6.580 1.00 43.40 O ATOM 154 CB VAL A 12 15.093 -14.335 -4.867 1.00 41.20 C ATOM 155 CG1 VAL A 12 15.371 -12.952 -4.298 1.00 11.21 C ATOM 156 CG2 VAL A 12 13.611 -14.667 -4.784 1.00 52.41 C ATOM 0 H VAL A 12 14.365 -12.757 -6.655 1.00 24.42 H new ATOM 0 HA VAL A 12 16.665 -14.274 -6.344 1.00 70.42 H new ATOM 0 HB VAL A 12 15.639 -15.064 -4.269 1.00 41.20 H new ATOM 0 HG11 VAL A 12 15.016 -12.904 -3.269 1.00 11.21 H new ATOM 0 HG12 VAL A 12 16.443 -12.758 -4.321 1.00 11.21 H new ATOM 0 HG13 VAL A 12 14.853 -12.202 -4.896 1.00 11.21 H new ATOM 0 HG21 VAL A 12 13.280 -14.596 -3.748 1.00 52.41 H new ATOM 0 HG22 VAL A 12 13.046 -13.963 -5.395 1.00 52.41 H new ATOM 0 HG23 VAL A 12 13.444 -15.680 -5.149 1.00 52.41 H new ATOM 166 N GLN A 13 14.198 -15.905 -7.656 1.00 44.30 N ATOM 167 CA GLN A 13 13.784 -17.174 -8.241 1.00 22.51 C ATOM 168 C GLN A 13 14.956 -17.862 -8.934 1.00 74.42 C ATOM 169 O GLN A 13 15.142 -19.072 -8.805 1.00 4.21 O ATOM 170 CB GLN A 13 12.645 -16.954 -9.237 1.00 52.44 C ATOM 171 CG GLN A 13 11.480 -16.162 -8.664 1.00 45.25 C ATOM 172 CD GLN A 13 10.199 -16.356 -9.451 1.00 44.25 C ATOM 173 OE1 GLN A 13 10.089 -17.275 -10.263 1.00 70.11 O ATOM 174 NE2 GLN A 13 9.222 -15.489 -9.215 1.00 51.50 N ATOM 0 H GLN A 13 13.605 -15.113 -7.904 1.00 44.30 H new ATOM 0 HA GLN A 13 13.432 -17.819 -7.435 1.00 22.51 H new ATOM 0 HB2 GLN A 13 13.034 -16.432 -10.111 1.00 52.44 H new ATOM 0 HB3 GLN A 13 12.281 -17.923 -9.580 1.00 52.44 H new ATOM 0 HG2 GLN A 13 11.315 -16.463 -7.629 1.00 45.25 H new ATOM 0 HG3 GLN A 13 11.737 -15.103 -8.651 1.00 45.25 H new ATOM 0 HE21 GLN A 13 9.356 -14.742 -8.533 1.00 51.50 H new ATOM 0 HE22 GLN A 13 8.337 -15.569 -9.715 1.00 51.50 H new ATOM 183 N ALA A 14 15.741 -17.083 -9.670 1.00 64.43 N ATOM 184 CA ALA A 14 16.896 -17.618 -10.383 1.00 15.54 C ATOM 185 C ALA A 14 18.192 -17.005 -9.864 1.00 42.02 C ATOM 186 O ALA A 14 19.275 -17.548 -10.078 1.00 64.52 O ATOM 187 CB ALA A 14 16.754 -17.371 -11.877 1.00 53.03 C ATOM 0 H ALA A 14 15.599 -16.080 -9.789 1.00 64.43 H new ATOM 0 HA ALA A 14 16.936 -18.693 -10.206 1.00 15.54 H new ATOM 0 HB1 ALA A 14 17.623 -17.775 -12.397 1.00 53.03 H new ATOM 0 HB2 ALA A 14 15.852 -17.861 -12.243 1.00 53.03 H new ATOM 0 HB3 ALA A 14 16.686 -16.299 -12.064 1.00 53.03 H new ATOM 193 N ALA A 15 18.074 -15.870 -9.182 1.00 61.44 N ATOM 194 CA ALA A 15 19.237 -15.185 -8.633 1.00 1.04 C ATOM 195 C ALA A 15 19.635 -15.775 -7.284 1.00 3.11 C ATOM 196 O ALA A 15 20.820 -15.884 -6.970 1.00 42.31 O ATOM 197 CB ALA A 15 18.957 -13.696 -8.497 1.00 51.43 C ATOM 0 H ALA A 15 17.185 -15.406 -8.997 1.00 61.44 H new ATOM 0 HA ALA A 15 20.070 -15.326 -9.322 1.00 1.04 H new ATOM 0 HB1 ALA A 15 19.834 -13.197 -8.086 1.00 51.43 H new ATOM 0 HB2 ALA A 15 18.728 -13.278 -9.477 1.00 51.43 H new ATOM 0 HB3 ALA A 15 18.108 -13.545 -7.831 1.00 51.43 H new ATOM 203 N GLN A 16 18.638 -16.153 -6.491 1.00 11.00 N ATOM 204 CA GLN A 16 18.886 -16.730 -5.175 1.00 74.52 C ATOM 205 C GLN A 16 19.840 -15.857 -4.368 1.00 42.32 C ATOM 206 O GLN A 16 20.587 -16.353 -3.525 1.00 52.30 O ATOM 207 CB GLN A 16 19.461 -18.141 -5.314 1.00 75.11 C ATOM 208 CG GLN A 16 18.678 -19.025 -6.272 1.00 24.31 C ATOM 209 CD GLN A 16 19.227 -20.437 -6.344 1.00 3.44 C ATOM 210 OE1 GLN A 16 20.325 -20.713 -5.859 1.00 61.53 O ATOM 211 NE2 GLN A 16 18.465 -21.339 -6.950 1.00 15.31 N ATOM 0 H GLN A 16 17.651 -16.070 -6.736 1.00 11.00 H new ATOM 0 HA GLN A 16 17.935 -16.783 -4.645 1.00 74.52 H new ATOM 0 HB2 GLN A 16 20.493 -18.072 -5.658 1.00 75.11 H new ATOM 0 HB3 GLN A 16 19.483 -18.614 -4.332 1.00 75.11 H new ATOM 0 HG2 GLN A 16 17.635 -19.060 -5.958 1.00 24.31 H new ATOM 0 HG3 GLN A 16 18.696 -18.581 -7.267 1.00 24.31 H new ATOM 0 HE21 GLN A 16 17.562 -21.066 -7.338 1.00 15.31 H new ATOM 0 HE22 GLN A 16 18.783 -22.305 -7.028 1.00 15.31 H new ATOM 220 N GLN A 17 19.810 -14.555 -4.633 1.00 50.42 N ATOM 221 CA GLN A 17 20.674 -13.613 -3.932 1.00 11.44 C ATOM 222 C GLN A 17 22.138 -13.850 -4.285 1.00 24.12 C ATOM 223 O GLN A 17 23.008 -13.841 -3.412 1.00 54.45 O ATOM 224 CB GLN A 17 20.475 -13.734 -2.420 1.00 24.42 C ATOM 225 CG GLN A 17 19.020 -13.892 -2.008 1.00 5.50 C ATOM 226 CD GLN A 17 18.853 -14.058 -0.511 1.00 34.14 C ATOM 227 OE1 GLN A 17 19.738 -13.704 0.268 1.00 0.23 O ATOM 228 NE2 GLN A 17 17.712 -14.600 -0.099 1.00 41.31 N ATOM 0 H GLN A 17 19.197 -14.129 -5.328 1.00 50.42 H new ATOM 0 HA GLN A 17 20.402 -12.606 -4.248 1.00 11.44 H new ATOM 0 HB2 GLN A 17 21.042 -14.590 -2.055 1.00 24.42 H new ATOM 0 HB3 GLN A 17 20.887 -12.849 -1.936 1.00 24.42 H new ATOM 0 HG2 GLN A 17 18.456 -13.020 -2.338 1.00 5.50 H new ATOM 0 HG3 GLN A 17 18.594 -14.758 -2.516 1.00 5.50 H new ATOM 0 HE21 GLN A 17 17.005 -14.879 -0.779 1.00 41.31 H new ATOM 0 HE22 GLN A 17 17.543 -14.737 0.898 1.00 41.31 H new ATOM 237 N HIS A 18 22.405 -14.064 -5.569 1.00 42.45 N ATOM 238 CA HIS A 18 23.765 -14.304 -6.038 1.00 45.42 C ATOM 239 C HIS A 18 24.354 -13.044 -6.666 1.00 10.30 C ATOM 240 O HIS A 18 25.199 -12.377 -6.068 1.00 61.23 O ATOM 241 CB HIS A 18 23.784 -15.449 -7.051 1.00 52.42 C ATOM 242 CG HIS A 18 23.833 -16.806 -6.420 1.00 52.01 C ATOM 243 ND1 HIS A 18 22.796 -17.712 -6.501 1.00 41.51 N ATOM 244 CD2 HIS A 18 24.803 -17.411 -5.696 1.00 0.13 C ATOM 245 CE1 HIS A 18 23.126 -18.814 -5.852 1.00 72.14 C ATOM 246 NE2 HIS A 18 24.339 -18.658 -5.355 1.00 2.43 N ATOM 0 H HIS A 18 21.697 -14.076 -6.304 1.00 42.45 H new ATOM 0 HA HIS A 18 24.375 -14.580 -5.178 1.00 45.42 H new ATOM 0 HB2 HIS A 18 22.896 -15.382 -7.680 1.00 52.42 H new ATOM 0 HB3 HIS A 18 24.648 -15.330 -7.705 1.00 52.42 H new ATOM 0 HD1 HIS A 18 21.913 -17.555 -6.986 1.00 41.51 H new ATOM 0 HD2 HIS A 18 25.763 -16.991 -5.435 1.00 0.13 H new ATOM 0 HE1 HIS A 18 22.508 -19.694 -5.746 1.00 72.14 H new ATOM 254 N ASP A 19 23.902 -12.724 -7.874 1.00 24.13 N ATOM 255 CA ASP A 19 24.384 -11.544 -8.583 1.00 30.24 C ATOM 256 C ASP A 19 24.240 -10.295 -7.719 1.00 54.10 C ATOM 257 O ASP A 19 25.064 -9.383 -7.786 1.00 71.21 O ATOM 258 CB ASP A 19 23.619 -11.364 -9.895 1.00 11.54 C ATOM 259 CG ASP A 19 22.312 -10.619 -9.705 1.00 2.30 C ATOM 260 OD1 ASP A 19 21.321 -11.255 -9.290 1.00 72.20 O ATOM 261 OD2 ASP A 19 22.281 -9.399 -9.971 1.00 30.13 O ATOM 0 H ASP A 19 23.203 -13.265 -8.382 1.00 24.13 H new ATOM 0 HA ASP A 19 25.441 -11.690 -8.805 1.00 30.24 H new ATOM 0 HB2 ASP A 19 24.243 -10.821 -10.605 1.00 11.54 H new ATOM 0 HB3 ASP A 19 23.416 -12.342 -10.331 1.00 11.54 H new ATOM 266 N SER A 20 23.186 -10.260 -6.909 1.00 42.12 N ATOM 267 CA SER A 20 22.931 -9.120 -6.036 1.00 32.41 C ATOM 268 C SER A 20 24.073 -8.931 -5.042 1.00 33.11 C ATOM 269 O SER A 20 24.351 -7.815 -4.604 1.00 2.13 O ATOM 270 CB SER A 20 21.612 -9.312 -5.284 1.00 61.25 C ATOM 271 OG SER A 20 21.723 -8.876 -3.941 1.00 14.22 O ATOM 0 H SER A 20 22.496 -11.008 -6.839 1.00 42.12 H new ATOM 0 HA SER A 20 22.861 -8.227 -6.657 1.00 32.41 H new ATOM 0 HB2 SER A 20 20.820 -8.757 -5.786 1.00 61.25 H new ATOM 0 HB3 SER A 20 21.327 -10.364 -5.306 1.00 61.25 H new ATOM 0 HG SER A 20 21.244 -9.498 -3.354 1.00 14.22 H new ATOM 277 N VAL A 21 24.731 -10.031 -4.690 1.00 60.10 N ATOM 278 CA VAL A 21 25.844 -9.988 -3.749 1.00 13.12 C ATOM 279 C VAL A 21 26.894 -8.973 -4.186 1.00 22.31 C ATOM 280 O VAL A 21 27.607 -8.405 -3.358 1.00 64.44 O ATOM 281 CB VAL A 21 26.509 -11.369 -3.603 1.00 23.20 C ATOM 282 CG1 VAL A 21 27.700 -11.291 -2.660 1.00 64.31 C ATOM 283 CG2 VAL A 21 25.500 -12.398 -3.116 1.00 51.12 C ATOM 0 H VAL A 21 24.513 -10.963 -5.042 1.00 60.10 H new ATOM 0 HA VAL A 21 25.433 -9.688 -2.785 1.00 13.12 H new ATOM 0 HB VAL A 21 26.871 -11.684 -4.582 1.00 23.20 H new ATOM 0 HG11 VAL A 21 28.157 -12.276 -2.569 1.00 64.31 H new ATOM 0 HG12 VAL A 21 28.432 -10.586 -3.055 1.00 64.31 H new ATOM 0 HG13 VAL A 21 27.366 -10.954 -1.679 1.00 64.31 H new ATOM 0 HG21 VAL A 21 25.988 -13.368 -3.019 1.00 51.12 H new ATOM 0 HG22 VAL A 21 25.106 -12.091 -2.147 1.00 51.12 H new ATOM 0 HG23 VAL A 21 24.682 -12.473 -3.833 1.00 51.12 H new ATOM 293 N LYS A 22 26.984 -8.749 -5.492 1.00 44.14 N ATOM 294 CA LYS A 22 27.947 -7.801 -6.042 1.00 15.13 C ATOM 295 C LYS A 22 27.235 -6.641 -6.730 1.00 52.40 C ATOM 296 O LYS A 22 27.794 -5.552 -6.871 1.00 72.13 O ATOM 297 CB LYS A 22 28.876 -8.503 -7.034 1.00 22.53 C ATOM 298 CG LYS A 22 30.183 -7.766 -7.270 1.00 12.21 C ATOM 299 CD LYS A 22 31.123 -7.903 -6.084 1.00 14.42 C ATOM 300 CE LYS A 22 31.908 -9.204 -6.142 1.00 43.33 C ATOM 301 NZ LYS A 22 31.167 -10.328 -5.507 1.00 71.32 N ATOM 0 H LYS A 22 26.402 -9.211 -6.190 1.00 44.14 H new ATOM 0 HA LYS A 22 28.540 -7.404 -5.218 1.00 15.13 H new ATOM 0 HB2 LYS A 22 29.095 -9.505 -6.667 1.00 22.53 H new ATOM 0 HB3 LYS A 22 28.357 -8.619 -7.985 1.00 22.53 H new ATOM 0 HG2 LYS A 22 30.666 -8.158 -8.165 1.00 12.21 H new ATOM 0 HG3 LYS A 22 29.979 -6.711 -7.454 1.00 12.21 H new ATOM 0 HD2 LYS A 22 31.814 -7.060 -6.067 1.00 14.42 H new ATOM 0 HD3 LYS A 22 30.550 -7.864 -5.158 1.00 14.42 H new ATOM 0 HE2 LYS A 22 32.123 -9.452 -7.181 1.00 43.33 H new ATOM 0 HE3 LYS A 22 32.867 -9.072 -5.641 1.00 43.33 H new ATOM 0 HZ1 LYS A 22 31.839 -10.956 -5.021 1.00 71.32 H new ATOM 0 HZ2 LYS A 22 30.486 -9.950 -4.818 1.00 71.32 H new ATOM 0 HZ3 LYS A 22 30.658 -10.865 -6.238 1.00 71.32 H new ATOM 315 N LEU A 23 25.999 -6.879 -7.155 1.00 61.12 N ATOM 316 CA LEU A 23 25.210 -5.853 -7.828 1.00 11.14 C ATOM 317 C LEU A 23 23.777 -5.838 -7.304 1.00 41.05 C ATOM 318 O LEU A 23 22.863 -6.346 -7.953 1.00 24.11 O ATOM 319 CB LEU A 23 25.211 -6.090 -9.339 1.00 13.52 C ATOM 320 CG LEU A 23 26.579 -6.318 -9.982 1.00 2.13 C ATOM 321 CD1 LEU A 23 26.503 -7.427 -11.019 1.00 60.13 C ATOM 322 CD2 LEU A 23 27.095 -5.031 -10.610 1.00 75.42 C ATOM 0 H LEU A 23 25.521 -7.774 -7.045 1.00 61.12 H new ATOM 0 HA LEU A 23 25.664 -4.884 -7.619 1.00 11.14 H new ATOM 0 HB2 LEU A 23 24.583 -6.956 -9.551 1.00 13.52 H new ATOM 0 HB3 LEU A 23 24.744 -5.232 -9.821 1.00 13.52 H new ATOM 0 HG LEU A 23 27.278 -6.624 -9.204 1.00 2.13 H new ATOM 0 HD11 LEU A 23 27.486 -7.575 -11.466 1.00 60.13 H new ATOM 0 HD12 LEU A 23 26.179 -8.351 -10.540 1.00 60.13 H new ATOM 0 HD13 LEU A 23 25.789 -7.151 -11.795 1.00 60.13 H new ATOM 0 HD21 LEU A 23 28.070 -5.212 -11.063 1.00 75.42 H new ATOM 0 HD22 LEU A 23 26.396 -4.694 -11.376 1.00 75.42 H new ATOM 0 HD23 LEU A 23 27.189 -4.264 -9.842 1.00 75.42 H new ATOM 334 N GLY A 24 23.588 -5.249 -6.127 1.00 62.42 N ATOM 335 CA GLY A 24 22.264 -5.177 -5.538 1.00 20.21 C ATOM 336 C GLY A 24 22.277 -4.550 -4.158 1.00 31.11 C ATOM 337 O GLY A 24 22.148 -5.246 -3.150 1.00 11.53 O ATOM 0 H GLY A 24 24.328 -4.821 -5.571 1.00 62.42 H new ATOM 0 HA2 GLY A 24 21.610 -4.598 -6.191 1.00 20.21 H new ATOM 0 HA3 GLY A 24 21.843 -6.180 -5.474 1.00 20.21 H new ATOM 341 N THR A 25 22.435 -3.231 -4.110 1.00 52.14 N ATOM 342 CA THR A 25 22.467 -2.510 -2.844 1.00 62.21 C ATOM 343 C THR A 25 21.103 -2.531 -2.165 1.00 12.24 C ATOM 344 O THR A 25 21.010 -2.543 -0.937 1.00 41.32 O ATOM 345 CB THR A 25 22.908 -1.047 -3.041 1.00 71.43 C ATOM 346 OG1 THR A 25 22.788 -0.329 -1.808 1.00 60.24 O ATOM 347 CG2 THR A 25 22.068 -0.369 -4.113 1.00 31.10 C ATOM 0 H THR A 25 22.543 -2.640 -4.934 1.00 52.14 H new ATOM 0 HA THR A 25 23.193 -3.018 -2.210 1.00 62.21 H new ATOM 0 HB THR A 25 23.950 -1.044 -3.362 1.00 71.43 H new ATOM 0 HG1 THR A 25 23.072 0.600 -1.941 1.00 60.24 H new ATOM 0 HG21 THR A 25 22.397 0.663 -4.235 1.00 31.10 H new ATOM 0 HG22 THR A 25 22.185 -0.901 -5.057 1.00 31.10 H new ATOM 0 HG23 THR A 25 21.019 -0.383 -3.816 1.00 31.10 H new ATOM 355 N SER A 26 20.046 -2.536 -2.970 1.00 54.53 N ATOM 356 CA SER A 26 18.685 -2.552 -2.446 1.00 1.40 C ATOM 357 C SER A 26 18.114 -3.966 -2.460 1.00 61.43 C ATOM 358 O SER A 26 16.913 -4.165 -2.273 1.00 3.54 O ATOM 359 CB SER A 26 17.789 -1.620 -3.265 1.00 4.35 C ATOM 360 OG SER A 26 17.670 -2.072 -4.602 1.00 71.21 O ATOM 0 H SER A 26 20.106 -2.529 -3.988 1.00 54.53 H new ATOM 0 HA SER A 26 18.716 -2.201 -1.414 1.00 1.40 H new ATOM 0 HB2 SER A 26 16.801 -1.565 -2.807 1.00 4.35 H new ATOM 0 HB3 SER A 26 18.202 -0.611 -3.254 1.00 4.35 H new ATOM 0 HG SER A 26 17.091 -1.461 -5.104 1.00 71.21 H new ATOM 366 N ILE A 27 18.983 -4.946 -2.684 1.00 63.03 N ATOM 367 CA ILE A 27 18.567 -6.342 -2.722 1.00 73.32 C ATOM 368 C ILE A 27 19.181 -7.131 -1.571 1.00 3.22 C ATOM 369 O ILE A 27 18.570 -8.062 -1.045 1.00 43.45 O ATOM 370 CB ILE A 27 18.958 -7.011 -4.054 1.00 12.54 C ATOM 371 CG1 ILE A 27 18.279 -6.298 -5.225 1.00 65.15 C ATOM 372 CG2 ILE A 27 18.585 -8.485 -4.036 1.00 33.44 C ATOM 373 CD1 ILE A 27 19.071 -5.125 -5.760 1.00 23.14 C ATOM 0 H ILE A 27 19.980 -4.799 -2.842 1.00 63.03 H new ATOM 0 HA ILE A 27 17.481 -6.349 -2.626 1.00 73.32 H new ATOM 0 HB ILE A 27 20.038 -6.932 -4.181 1.00 12.54 H new ATOM 0 HG12 ILE A 27 18.116 -7.014 -6.031 1.00 65.15 H new ATOM 0 HG13 ILE A 27 17.297 -5.948 -4.907 1.00 65.15 H new ATOM 0 HG21 ILE A 27 18.868 -8.943 -4.984 1.00 33.44 H new ATOM 0 HG22 ILE A 27 19.110 -8.983 -3.221 1.00 33.44 H new ATOM 0 HG23 ILE A 27 17.510 -8.586 -3.890 1.00 33.44 H new ATOM 0 HD11 ILE A 27 18.530 -4.668 -6.588 1.00 23.14 H new ATOM 0 HD12 ILE A 27 19.211 -4.389 -4.968 1.00 23.14 H new ATOM 0 HD13 ILE A 27 20.043 -5.472 -6.110 1.00 23.14 H new ATOM 385 N VAL A 28 20.394 -6.751 -1.181 1.00 42.24 N ATOM 386 CA VAL A 28 21.091 -7.420 -0.090 1.00 23.13 C ATOM 387 C VAL A 28 20.554 -6.969 1.264 1.00 71.22 C ATOM 388 O VAL A 28 20.713 -7.662 2.269 1.00 70.43 O ATOM 389 CB VAL A 28 22.607 -7.151 -0.143 1.00 60.52 C ATOM 390 CG1 VAL A 28 23.206 -7.723 -1.419 1.00 50.03 C ATOM 391 CG2 VAL A 28 22.888 -5.660 -0.034 1.00 75.31 C ATOM 0 H VAL A 28 20.914 -5.983 -1.605 1.00 42.24 H new ATOM 0 HA VAL A 28 20.914 -8.489 -0.211 1.00 23.13 H new ATOM 0 HB VAL A 28 23.077 -7.648 0.706 1.00 60.52 H new ATOM 0 HG11 VAL A 28 24.277 -7.524 -1.439 1.00 50.03 H new ATOM 0 HG12 VAL A 28 23.037 -8.799 -1.450 1.00 50.03 H new ATOM 0 HG13 VAL A 28 22.734 -7.257 -2.284 1.00 50.03 H new ATOM 0 HG21 VAL A 28 23.964 -5.489 -0.073 1.00 75.31 H new ATOM 0 HG22 VAL A 28 22.407 -5.138 -0.861 1.00 75.31 H new ATOM 0 HG23 VAL A 28 22.495 -5.284 0.910 1.00 75.31 H new ATOM 401 N ASP A 29 19.917 -5.804 1.283 1.00 54.25 N ATOM 402 CA ASP A 29 19.353 -5.260 2.513 1.00 43.11 C ATOM 403 C ASP A 29 17.852 -5.520 2.584 1.00 12.43 C ATOM 404 O ASP A 29 17.135 -4.868 3.344 1.00 11.23 O ATOM 405 CB ASP A 29 19.629 -3.758 2.605 1.00 72.31 C ATOM 406 CG ASP A 29 21.086 -3.421 2.358 1.00 50.32 C ATOM 407 OD1 ASP A 29 21.355 -2.373 1.733 1.00 60.20 O ATOM 408 OD2 ASP A 29 21.957 -4.204 2.790 1.00 4.41 O ATOM 0 H ASP A 29 19.778 -5.217 0.460 1.00 54.25 H new ATOM 0 HA ASP A 29 19.830 -5.761 3.355 1.00 43.11 H new ATOM 0 HB2 ASP A 29 19.009 -3.233 1.878 1.00 72.31 H new ATOM 0 HB3 ASP A 29 19.338 -3.398 3.592 1.00 72.31 H new ATOM 413 N ILE A 30 17.383 -6.474 1.788 1.00 61.22 N ATOM 414 CA ILE A 30 15.967 -6.819 1.761 1.00 22.32 C ATOM 415 C ILE A 30 15.756 -8.297 2.071 1.00 72.42 C ATOM 416 O ILE A 30 14.828 -8.665 2.791 1.00 33.50 O ATOM 417 CB ILE A 30 15.335 -6.497 0.394 1.00 32.14 C ATOM 418 CG1 ILE A 30 15.462 -5.003 0.089 1.00 75.23 C ATOM 419 CG2 ILE A 30 13.875 -6.926 0.372 1.00 43.12 C ATOM 420 CD1 ILE A 30 14.763 -4.119 1.098 1.00 44.32 C ATOM 0 H ILE A 30 17.963 -7.022 1.153 1.00 61.22 H new ATOM 0 HA ILE A 30 15.480 -6.216 2.528 1.00 22.32 H new ATOM 0 HB ILE A 30 15.868 -7.053 -0.377 1.00 32.14 H new ATOM 0 HG12 ILE A 30 16.518 -4.736 0.054 1.00 75.23 H new ATOM 0 HG13 ILE A 30 15.051 -4.806 -0.901 1.00 75.23 H new ATOM 0 HG21 ILE A 30 13.442 -6.692 -0.600 1.00 43.12 H new ATOM 0 HG22 ILE A 30 13.808 -7.999 0.550 1.00 43.12 H new ATOM 0 HG23 ILE A 30 13.328 -6.394 1.150 1.00 43.12 H new ATOM 0 HD11 ILE A 30 14.895 -3.074 0.819 1.00 44.32 H new ATOM 0 HD12 ILE A 30 13.700 -4.358 1.117 1.00 44.32 H new ATOM 0 HD13 ILE A 30 15.190 -4.287 2.087 1.00 44.32 H new ATOM 432 N VAL A 31 16.624 -9.141 1.523 1.00 64.42 N ATOM 433 CA VAL A 31 16.535 -10.580 1.743 1.00 42.05 C ATOM 434 C VAL A 31 17.030 -10.955 3.135 1.00 50.01 C ATOM 435 O VAL A 31 16.644 -11.986 3.685 1.00 64.10 O ATOM 436 CB VAL A 31 17.350 -11.360 0.693 1.00 14.41 C ATOM 437 CG1 VAL A 31 16.802 -11.107 -0.703 1.00 43.44 C ATOM 438 CG2 VAL A 31 18.821 -10.983 0.774 1.00 23.22 C ATOM 0 H VAL A 31 17.397 -8.853 0.923 1.00 64.42 H new ATOM 0 HA VAL A 31 15.483 -10.850 1.650 1.00 42.05 H new ATOM 0 HB VAL A 31 17.260 -12.425 0.905 1.00 14.41 H new ATOM 0 HG11 VAL A 31 17.390 -11.666 -1.431 1.00 43.44 H new ATOM 0 HG12 VAL A 31 15.762 -11.431 -0.750 1.00 43.44 H new ATOM 0 HG13 VAL A 31 16.861 -10.042 -0.929 1.00 43.44 H new ATOM 0 HG21 VAL A 31 19.382 -11.543 0.026 1.00 23.22 H new ATOM 0 HG22 VAL A 31 18.934 -9.915 0.588 1.00 23.22 H new ATOM 0 HG23 VAL A 31 19.203 -11.220 1.767 1.00 23.22 H new ATOM 448 N ALA A 32 17.886 -10.110 3.700 1.00 23.10 N ATOM 449 CA ALA A 32 18.432 -10.351 5.030 1.00 62.32 C ATOM 450 C ALA A 32 17.978 -9.277 6.013 1.00 65.34 C ATOM 451 O ALA A 32 17.673 -9.569 7.168 1.00 73.31 O ATOM 452 CB ALA A 32 19.952 -10.410 4.974 1.00 74.32 C ATOM 0 H ALA A 32 18.216 -9.252 3.257 1.00 23.10 H new ATOM 0 HA ALA A 32 18.055 -11.311 5.382 1.00 62.32 H new ATOM 0 HB1 ALA A 32 20.346 -10.590 5.974 1.00 74.32 H new ATOM 0 HB2 ALA A 32 20.261 -11.218 4.311 1.00 74.32 H new ATOM 0 HB3 ALA A 32 20.339 -9.464 4.597 1.00 74.32 H new ATOM 458 N ASN A 33 17.938 -8.034 5.546 1.00 40.52 N ATOM 459 CA ASN A 33 17.523 -6.915 6.385 1.00 73.31 C ATOM 460 C ASN A 33 16.010 -6.725 6.328 1.00 30.22 C ATOM 461 O ASN A 33 15.330 -6.767 7.352 1.00 13.33 O ATOM 462 CB ASN A 33 18.226 -5.630 5.943 1.00 24.54 C ATOM 463 CG ASN A 33 19.127 -5.064 7.024 1.00 64.32 C ATOM 464 OD1 ASN A 33 18.731 -4.957 8.185 1.00 44.55 O ATOM 465 ND2 ASN A 33 20.347 -4.699 6.646 1.00 71.14 N ATOM 0 H ASN A 33 18.188 -7.776 4.591 1.00 40.52 H new ATOM 0 HA ASN A 33 17.805 -7.140 7.413 1.00 73.31 H new ATOM 0 HB2 ASN A 33 18.817 -5.831 5.049 1.00 24.54 H new ATOM 0 HB3 ASN A 33 17.478 -4.885 5.670 1.00 24.54 H new ATOM 0 HD21 ASN A 33 20.998 -4.312 7.329 1.00 71.14 H new ATOM 0 HD22 ASN A 33 20.633 -4.806 5.673 1.00 71.14 H new ATOM 472 N GLY A 34 15.490 -6.517 5.122 1.00 12.23 N ATOM 473 CA GLY A 34 14.061 -6.324 4.954 1.00 44.12 C ATOM 474 C GLY A 34 13.258 -7.537 5.380 1.00 3.32 C ATOM 475 O GLY A 34 12.076 -7.425 5.706 1.00 4.42 O ATOM 0 H GLY A 34 16.032 -6.479 4.259 1.00 12.23 H new ATOM 0 HA2 GLY A 34 13.743 -5.459 5.536 1.00 44.12 H new ATOM 0 HA3 GLY A 34 13.848 -6.100 3.909 1.00 44.12 H new ATOM 479 N VAL A 35 13.900 -8.701 5.377 1.00 41.23 N ATOM 480 CA VAL A 35 13.238 -9.940 5.765 1.00 31.24 C ATOM 481 C VAL A 35 12.741 -9.870 7.205 1.00 4.21 C ATOM 482 O VAL A 35 11.875 -10.642 7.613 1.00 62.53 O ATOM 483 CB VAL A 35 14.180 -11.150 5.617 1.00 35.03 C ATOM 484 CG1 VAL A 35 15.270 -11.111 6.677 1.00 61.01 C ATOM 485 CG2 VAL A 35 13.393 -12.450 5.698 1.00 40.35 C ATOM 0 H VAL A 35 14.878 -8.811 5.110 1.00 41.23 H new ATOM 0 HA VAL A 35 12.387 -10.067 5.096 1.00 31.24 H new ATOM 0 HB VAL A 35 14.657 -11.100 4.638 1.00 35.03 H new ATOM 0 HG11 VAL A 35 15.926 -11.973 6.557 1.00 61.01 H new ATOM 0 HG12 VAL A 35 15.851 -10.195 6.568 1.00 61.01 H new ATOM 0 HG13 VAL A 35 14.815 -11.136 7.667 1.00 61.01 H new ATOM 0 HG21 VAL A 35 14.074 -13.295 5.592 1.00 40.35 H new ATOM 0 HG22 VAL A 35 12.888 -12.510 6.662 1.00 40.35 H new ATOM 0 HG23 VAL A 35 12.653 -12.478 4.898 1.00 40.35 H new ATOM 495 N GLY A 36 13.297 -8.936 7.972 1.00 33.20 N ATOM 496 CA GLY A 36 12.898 -8.781 9.359 1.00 74.33 C ATOM 497 C GLY A 36 11.507 -8.196 9.500 1.00 54.33 C ATOM 498 O GLY A 36 10.960 -8.133 10.602 1.00 41.22 O ATOM 0 H GLY A 36 14.016 -8.285 7.658 1.00 33.20 H new ATOM 0 HA2 GLY A 36 12.933 -9.751 9.854 1.00 74.33 H new ATOM 0 HA3 GLY A 36 13.613 -8.136 9.870 1.00 74.33 H new ATOM 502 N LEU A 37 10.932 -7.764 8.382 1.00 22.24 N ATOM 503 CA LEU A 37 9.596 -7.179 8.386 1.00 41.52 C ATOM 504 C LEU A 37 8.531 -8.250 8.173 1.00 4.10 C ATOM 505 O LEU A 37 7.419 -8.147 8.692 1.00 1.12 O ATOM 506 CB LEU A 37 9.484 -6.109 7.298 1.00 11.33 C ATOM 507 CG LEU A 37 10.174 -4.776 7.594 1.00 71.55 C ATOM 508 CD1 LEU A 37 10.162 -3.884 6.362 1.00 75.41 C ATOM 509 CD2 LEU A 37 9.504 -4.077 8.767 1.00 33.44 C ATOM 0 H LEU A 37 11.370 -7.808 7.462 1.00 22.24 H new ATOM 0 HA LEU A 37 9.431 -6.718 9.360 1.00 41.52 H new ATOM 0 HB2 LEU A 37 9.899 -6.513 6.375 1.00 11.33 H new ATOM 0 HB3 LEU A 37 8.427 -5.915 7.114 1.00 11.33 H new ATOM 0 HG LEU A 37 11.211 -4.977 7.862 1.00 71.55 H new ATOM 0 HD11 LEU A 37 10.657 -2.940 6.591 1.00 75.41 H new ATOM 0 HD12 LEU A 37 10.689 -4.381 5.547 1.00 75.41 H new ATOM 0 HD13 LEU A 37 9.132 -3.690 6.063 1.00 75.41 H new ATOM 0 HD21 LEU A 37 10.008 -3.131 8.963 1.00 33.44 H new ATOM 0 HD22 LEU A 37 8.457 -3.888 8.528 1.00 33.44 H new ATOM 0 HD23 LEU A 37 9.566 -4.711 9.652 1.00 33.44 H new