USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 161 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Set 1.1: A 18 GLN : amide:sc= 0 K(o=-0.05,f=-0.87) USER MOD Set 1.2: A 19 HIS : no HD1:sc= -0.0498 K(o=-0.05,f=-0.87) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.056 USER MOD Single : A 5 MET CE :methyl 146:sc= -1.5 (180deg=-5.16!) USER MOD Single : A 10 SER OG : rot -39:sc= 0.436 USER MOD Single : A 12 SER OG : rot -23:sc= 0.419 USER MOD Single : A 14 GLN : amide:sc= -1.96 K(o=-2,f=-0.75) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.701 0.721 -0.114 1.00 0.00 N ATOM 2 CA GLY A 1 1.066 1.092 -1.488 1.00 0.00 C ATOM 3 C GLY A 1 1.911 0.018 -2.195 1.00 0.00 C ATOM 4 O GLY A 1 2.020 -1.098 -1.700 1.00 0.00 O ATOM 0 H3 GLY A 1 0.133 1.481 0.312 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.158 1.270 -2.064 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.621 2.030 -1.470 1.00 0.00 H new ATOM 8 N PRO A 2 2.412 0.256 -3.419 1.00 0.00 N ATOM 9 CA PRO A 2 2.872 -0.817 -4.308 1.00 0.00 C ATOM 10 C PRO A 2 4.325 -1.297 -4.065 1.00 0.00 C ATOM 11 O PRO A 2 5.219 -0.956 -4.837 1.00 0.00 O ATOM 12 CB PRO A 2 2.646 -0.239 -5.713 1.00 0.00 C ATOM 13 CG PRO A 2 2.934 1.249 -5.521 1.00 0.00 C ATOM 14 CD PRO A 2 2.343 1.522 -4.138 1.00 0.00 C ATOM 0 HA PRO A 2 2.320 -1.740 -4.132 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.315 -0.688 -6.447 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.628 -0.412 -6.062 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.002 1.464 -5.556 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.461 1.857 -6.292 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.906 2.298 -3.619 1.00 0.00 H new ATOM 0 HD3 PRO A 2 1.314 1.872 -4.215 1.00 0.00 H new ATOM 22 N THR A 3 4.568 -2.140 -3.053 1.00 0.00 N ATOM 23 CA THR A 3 5.855 -2.848 -2.822 1.00 0.00 C ATOM 24 C THR A 3 5.614 -4.284 -2.269 1.00 0.00 C ATOM 25 O THR A 3 4.474 -4.743 -2.344 1.00 0.00 O ATOM 26 CB THR A 3 6.782 -1.905 -2.017 1.00 0.00 C ATOM 27 OG1 THR A 3 8.004 -1.763 -2.701 1.00 0.00 O ATOM 28 CG2 THR A 3 7.153 -2.237 -0.579 1.00 0.00 C ATOM 0 H THR A 3 3.864 -2.361 -2.349 1.00 0.00 H new ATOM 0 HA THR A 3 6.396 -3.057 -3.745 1.00 0.00 H new ATOM 0 HB THR A 3 6.155 -1.017 -1.942 1.00 0.00 H new ATOM 0 HG1 THR A 3 8.594 -1.165 -2.196 1.00 0.00 H new ATOM 0 HG21 THR A 3 7.808 -1.461 -0.184 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.248 -2.292 0.027 1.00 0.00 H new ATOM 0 HG23 THR A 3 7.669 -3.197 -0.549 1.00 0.00 H new ATOM 36 N PRO A 4 6.621 -5.101 -1.870 1.00 0.00 N ATOM 37 CA PRO A 4 6.385 -6.453 -1.306 1.00 0.00 C ATOM 38 C PRO A 4 6.152 -6.613 0.222 1.00 0.00 C ATOM 39 O PRO A 4 5.930 -7.744 0.646 1.00 0.00 O ATOM 40 CB PRO A 4 7.583 -7.303 -1.763 1.00 0.00 C ATOM 41 CG PRO A 4 8.697 -6.298 -2.023 1.00 0.00 C ATOM 42 CD PRO A 4 7.953 -5.043 -2.471 1.00 0.00 C ATOM 0 HA PRO A 4 5.413 -6.769 -1.684 1.00 0.00 H new ATOM 0 HB2 PRO A 4 7.871 -8.024 -0.998 1.00 0.00 H new ATOM 0 HB3 PRO A 4 7.345 -7.871 -2.662 1.00 0.00 H new ATOM 0 HG2 PRO A 4 9.288 -6.114 -1.126 1.00 0.00 H new ATOM 0 HG3 PRO A 4 9.385 -6.652 -2.791 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.482 -4.145 -2.151 1.00 0.00 H new ATOM 0 HD3 PRO A 4 7.885 -5.002 -3.558 1.00 0.00 H new ATOM 50 N MET A 5 6.199 -5.570 1.065 1.00 0.00 N ATOM 51 CA MET A 5 6.059 -5.703 2.543 1.00 0.00 C ATOM 52 C MET A 5 4.616 -5.456 3.031 1.00 0.00 C ATOM 53 O MET A 5 3.759 -5.042 2.261 1.00 0.00 O ATOM 54 CB MET A 5 7.050 -4.763 3.267 1.00 0.00 C ATOM 55 CG MET A 5 8.369 -5.454 3.647 1.00 0.00 C ATOM 56 SD MET A 5 9.369 -6.139 2.293 1.00 0.00 S ATOM 57 CE MET A 5 9.513 -4.698 1.218 1.00 0.00 C ATOM 0 H MET A 5 6.334 -4.608 0.753 1.00 0.00 H new ATOM 0 HA MET A 5 6.300 -6.736 2.792 1.00 0.00 H new ATOM 0 HB2 MET A 5 7.266 -3.909 2.625 1.00 0.00 H new ATOM 0 HB3 MET A 5 6.578 -4.373 4.169 1.00 0.00 H new ATOM 0 HG2 MET A 5 8.983 -4.735 4.190 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.139 -6.263 4.340 1.00 0.00 H new ATOM 0 HE1 MET A 5 10.486 -4.707 0.726 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.726 -4.726 0.465 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.415 -3.790 1.812 1.00 0.00 H new ATOM 67 N VAL A 6 4.309 -5.650 4.323 1.00 0.00 N ATOM 68 CA VAL A 6 2.937 -5.481 4.860 1.00 0.00 C ATOM 69 C VAL A 6 2.850 -4.458 5.998 1.00 0.00 C ATOM 70 O VAL A 6 3.649 -4.465 6.928 1.00 0.00 O ATOM 71 CB VAL A 6 2.320 -6.848 5.223 1.00 0.00 C ATOM 72 CG1 VAL A 6 2.985 -7.535 6.419 1.00 0.00 C ATOM 73 CG2 VAL A 6 0.815 -6.728 5.492 1.00 0.00 C ATOM 0 H VAL A 6 4.995 -5.927 5.026 1.00 0.00 H new ATOM 0 HA VAL A 6 2.330 -5.051 4.063 1.00 0.00 H new ATOM 0 HB VAL A 6 2.499 -7.473 4.348 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.494 -8.489 6.610 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.039 -7.707 6.200 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.896 -6.899 7.300 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.411 -7.708 5.745 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.647 -6.041 6.322 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.315 -6.349 4.601 1.00 0.00 H new ATOM 83 N GLY A 7 1.871 -3.551 5.911 1.00 0.00 N ATOM 84 CA GLY A 7 1.682 -2.408 6.816 1.00 0.00 C ATOM 85 C GLY A 7 1.767 -1.068 6.077 1.00 0.00 C ATOM 86 O GLY A 7 1.839 -1.048 4.850 1.00 0.00 O ATOM 0 H GLY A 7 1.160 -3.593 5.181 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.712 -2.491 7.306 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.439 -2.438 7.600 1.00 0.00 H new ATOM 90 N LEU A 8 1.772 0.042 6.829 1.00 0.00 N ATOM 91 CA LEU A 8 1.988 1.441 6.396 1.00 0.00 C ATOM 92 C LEU A 8 0.904 2.022 5.460 1.00 0.00 C ATOM 93 O LEU A 8 0.305 3.036 5.793 1.00 0.00 O ATOM 94 CB LEU A 8 3.419 1.575 5.810 1.00 0.00 C ATOM 95 CG LEU A 8 4.147 2.931 5.913 1.00 0.00 C ATOM 96 CD1 LEU A 8 3.337 4.142 5.453 1.00 0.00 C ATOM 97 CD2 LEU A 8 4.668 3.197 7.328 1.00 0.00 C ATOM 0 H LEU A 8 1.613 -0.013 7.835 1.00 0.00 H new ATOM 0 HA LEU A 8 1.892 2.063 7.286 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.045 0.828 6.298 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.368 1.308 4.754 1.00 0.00 H new ATOM 0 HG LEU A 8 4.977 2.822 5.215 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.937 5.045 5.565 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.060 4.018 4.406 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.435 4.228 6.059 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.173 4.162 7.354 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.832 3.206 8.028 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.370 2.412 7.611 1.00 0.00 H new ATOM 109 N ASP A 9 0.661 1.390 4.311 1.00 0.00 N ATOM 110 CA ASP A 9 -0.047 1.902 3.126 1.00 0.00 C ATOM 111 C ASP A 9 -1.367 2.624 3.415 1.00 0.00 C ATOM 112 O ASP A 9 -1.486 3.802 3.098 1.00 0.00 O ATOM 113 CB ASP A 9 -0.179 0.751 2.118 1.00 0.00 C ATOM 114 CG ASP A 9 -0.282 1.215 0.655 1.00 0.00 C ATOM 115 OD1 ASP A 9 -1.467 1.246 0.230 1.00 0.00 O ATOM 0 H ASP A 9 0.977 0.431 4.169 1.00 0.00 H new ATOM 0 HA ASP A 9 0.551 2.704 2.694 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.682 0.091 2.220 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.063 0.163 2.366 1.00 0.00 H new ATOM 120 N SER A 10 -2.334 1.953 4.052 1.00 0.00 N ATOM 121 CA SER A 10 -3.553 2.525 4.656 1.00 0.00 C ATOM 122 C SER A 10 -4.504 3.326 3.740 1.00 0.00 C ATOM 123 O SER A 10 -5.605 3.656 4.179 1.00 0.00 O ATOM 124 CB SER A 10 -3.157 3.373 5.875 1.00 0.00 C ATOM 125 OG SER A 10 -4.298 3.585 6.682 1.00 0.00 O ATOM 0 H SER A 10 -2.289 0.941 4.169 1.00 0.00 H new ATOM 0 HA SER A 10 -4.150 1.653 4.923 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.380 2.867 6.448 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.743 4.328 5.550 1.00 0.00 H new ATOM 0 HG SER A 10 -5.079 3.740 6.110 1.00 0.00 H new ATOM 131 N VAL A 11 -4.110 3.643 2.504 1.00 0.00 N ATOM 132 CA VAL A 11 -4.764 4.588 1.587 1.00 0.00 C ATOM 133 C VAL A 11 -4.764 4.053 0.152 1.00 0.00 C ATOM 134 O VAL A 11 -5.829 3.982 -0.457 1.00 0.00 O ATOM 135 CB VAL A 11 -4.088 5.979 1.646 1.00 0.00 C ATOM 136 CG1 VAL A 11 -4.854 7.011 0.805 1.00 0.00 C ATOM 137 CG2 VAL A 11 -3.977 6.553 3.068 1.00 0.00 C ATOM 0 H VAL A 11 -3.277 3.224 2.090 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.799 4.698 1.910 1.00 0.00 H new ATOM 0 HB VAL A 11 -3.086 5.809 1.252 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.352 7.977 0.869 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.882 6.684 -0.235 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.872 7.105 1.183 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.493 7.529 3.030 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.974 6.659 3.497 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.385 5.879 3.687 1.00 0.00 H new ATOM 147 N SER A 12 -3.609 3.661 -0.406 1.00 0.00 N ATOM 148 CA SER A 12 -3.573 3.093 -1.768 1.00 0.00 C ATOM 149 C SER A 12 -4.071 1.640 -1.832 1.00 0.00 C ATOM 150 O SER A 12 -4.339 1.146 -2.928 1.00 0.00 O ATOM 151 CB SER A 12 -2.175 3.186 -2.384 1.00 0.00 C ATOM 152 OG SER A 12 -2.254 2.842 -3.757 1.00 0.00 O ATOM 0 H SER A 12 -2.700 3.724 0.053 1.00 0.00 H new ATOM 0 HA SER A 12 -4.263 3.703 -2.352 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.780 4.195 -2.271 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.490 2.515 -1.866 1.00 0.00 H new ATOM 0 HG SER A 12 -3.051 2.293 -3.911 1.00 0.00 H new ATOM 158 N GLY A 13 -4.219 0.968 -0.685 1.00 0.00 N ATOM 159 CA GLY A 13 -4.844 -0.349 -0.556 1.00 0.00 C ATOM 160 C GLY A 13 -3.907 -1.534 -0.810 1.00 0.00 C ATOM 161 O GLY A 13 -4.400 -2.615 -1.126 1.00 0.00 O ATOM 0 H GLY A 13 -3.895 1.340 0.208 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -5.259 -0.441 0.447 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.679 -0.409 -1.254 1.00 0.00 H new ATOM 165 N GLN A 14 -2.585 -1.343 -0.720 1.00 0.00 N ATOM 166 CA GLN A 14 -1.583 -2.308 -1.191 1.00 0.00 C ATOM 167 C GLN A 14 -0.403 -2.504 -0.204 1.00 0.00 C ATOM 168 O GLN A 14 -0.364 -1.946 0.891 1.00 0.00 O ATOM 169 CB GLN A 14 -1.171 -1.898 -2.630 1.00 0.00 C ATOM 170 CG GLN A 14 -1.477 -2.956 -3.706 1.00 0.00 C ATOM 171 CD GLN A 14 -0.591 -4.196 -3.627 1.00 0.00 C ATOM 172 OE1 GLN A 14 -1.064 -5.312 -3.544 1.00 0.00 O ATOM 173 NE2 GLN A 14 0.720 -4.070 -3.642 1.00 0.00 N ATOM 0 H GLN A 14 -2.175 -0.502 -0.312 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.016 -3.308 -1.229 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.684 -0.973 -2.892 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.102 -1.684 -2.642 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.520 -3.261 -3.615 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.362 -2.502 -4.690 1.00 0.00 H new ATOM 0 HE21 GLN A 14 1.143 -3.144 -3.711 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.313 -4.898 -3.585 1.00 0.00 H new ATOM 182 N TYR A 15 0.535 -3.378 -0.557 1.00 0.00 N ATOM 183 CA TYR A 15 1.658 -3.854 0.260 1.00 0.00 C ATOM 184 C TYR A 15 2.819 -2.841 0.469 1.00 0.00 C ATOM 185 O TYR A 15 3.839 -2.891 -0.210 1.00 0.00 O ATOM 186 CB TYR A 15 2.135 -5.168 -0.387 1.00 0.00 C ATOM 187 CG TYR A 15 1.256 -6.376 -0.119 1.00 0.00 C ATOM 188 CD1 TYR A 15 1.178 -6.924 1.177 1.00 0.00 C ATOM 189 CD2 TYR A 15 0.540 -6.974 -1.174 1.00 0.00 C ATOM 190 CE1 TYR A 15 0.375 -8.055 1.421 1.00 0.00 C ATOM 191 CE2 TYR A 15 -0.272 -8.096 -0.932 1.00 0.00 C ATOM 192 CZ TYR A 15 -0.355 -8.641 0.365 1.00 0.00 C ATOM 193 OH TYR A 15 -1.120 -9.742 0.587 1.00 0.00 O ATOM 0 H TYR A 15 0.535 -3.804 -1.484 1.00 0.00 H new ATOM 0 HA TYR A 15 1.305 -4.003 1.280 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.203 -5.020 -1.465 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.142 -5.385 -0.031 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.736 -6.475 1.986 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.615 -6.569 -2.173 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.318 -8.473 2.415 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.833 -8.541 -1.741 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.554 -10.013 -0.249 1.00 0.00 H new ATOM 203 N TRP A 16 2.686 -1.975 1.487 1.00 0.00 N ATOM 204 CA TRP A 16 3.746 -1.166 2.129 1.00 0.00 C ATOM 205 C TRP A 16 4.339 0.000 1.315 1.00 0.00 C ATOM 206 O TRP A 16 4.963 -0.150 0.273 1.00 0.00 O ATOM 207 CB TRP A 16 4.825 -2.066 2.737 1.00 0.00 C ATOM 208 CG TRP A 16 5.912 -1.393 3.520 1.00 0.00 C ATOM 209 CD1 TRP A 16 7.043 -0.870 2.998 1.00 0.00 C ATOM 210 CD2 TRP A 16 6.027 -1.228 4.965 1.00 0.00 C ATOM 211 NE1 TRP A 16 7.844 -0.395 4.018 1.00 0.00 N ATOM 212 CE2 TRP A 16 7.236 -0.530 5.249 1.00 0.00 C ATOM 213 CE3 TRP A 16 5.238 -1.610 6.066 1.00 0.00 C ATOM 214 CZ2 TRP A 16 7.610 -0.177 6.557 1.00 0.00 C ATOM 215 CZ3 TRP A 16 5.614 -1.294 7.385 1.00 0.00 C ATOM 216 CH2 TRP A 16 6.792 -0.568 7.631 1.00 0.00 C ATOM 0 H TRP A 16 1.776 -1.807 1.915 1.00 0.00 H new ATOM 0 HA TRP A 16 3.221 -0.635 2.923 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.335 -2.788 3.390 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.290 -2.631 1.929 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.284 -0.830 1.946 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.771 0.006 3.878 1.00 0.00 H new ATOM 0 HE3 TRP A 16 4.323 -2.158 5.895 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.514 0.387 6.734 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.995 -1.611 8.211 1.00 0.00 H new ATOM 0 HH2 TRP A 16 7.068 -0.311 8.643 1.00 0.00 H new ATOM 227 N ASP A 17 4.195 1.202 1.875 1.00 0.00 N ATOM 228 CA ASP A 17 4.324 2.497 1.182 1.00 0.00 C ATOM 229 C ASP A 17 5.499 3.353 1.694 1.00 0.00 C ATOM 230 O ASP A 17 5.560 4.569 1.488 1.00 0.00 O ATOM 231 CB ASP A 17 2.984 3.227 1.362 1.00 0.00 C ATOM 232 CG ASP A 17 2.357 3.801 0.091 1.00 0.00 C ATOM 233 OD1 ASP A 17 3.090 4.032 -0.893 1.00 0.00 O ATOM 234 OD2 ASP A 17 1.109 3.900 0.091 1.00 0.00 O ATOM 0 H ASP A 17 3.976 1.311 2.865 1.00 0.00 H new ATOM 0 HA ASP A 17 4.550 2.323 0.130 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.273 2.534 1.813 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.129 4.042 2.072 1.00 0.00 H new ATOM 239 N GLN A 18 6.437 2.766 2.449 1.00 0.00 N ATOM 240 CA GLN A 18 7.587 3.544 2.904 1.00 0.00 C ATOM 241 C GLN A 18 8.450 3.999 1.713 1.00 0.00 C ATOM 242 O GLN A 18 8.815 3.210 0.853 1.00 0.00 O ATOM 243 CB GLN A 18 8.441 2.801 3.953 1.00 0.00 C ATOM 244 CG GLN A 18 9.505 3.780 4.483 1.00 0.00 C ATOM 245 CD GLN A 18 10.308 3.387 5.714 1.00 0.00 C ATOM 246 OE1 GLN A 18 10.753 4.275 6.425 1.00 0.00 O ATOM 247 NE2 GLN A 18 10.591 2.131 5.972 1.00 0.00 N ATOM 0 H GLN A 18 6.423 1.791 2.747 1.00 0.00 H new ATOM 0 HA GLN A 18 7.185 4.427 3.402 1.00 0.00 H new ATOM 0 HB2 GLN A 18 7.814 2.442 4.769 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.916 1.927 3.507 1.00 0.00 H new ATOM 0 HG2 GLN A 18 10.211 3.971 3.675 1.00 0.00 H new ATOM 0 HG3 GLN A 18 9.006 4.725 4.701 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.218 1.392 5.377 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.184 1.895 6.768 1.00 0.00 H new ATOM 256 N HIS A 19 8.919 5.251 1.778 1.00 0.00 N ATOM 257 CA HIS A 19 10.067 5.850 1.061 1.00 0.00 C ATOM 258 C HIS A 19 11.436 5.096 1.131 1.00 0.00 C ATOM 259 O HIS A 19 12.479 5.749 1.147 1.00 0.00 O ATOM 260 CB HIS A 19 10.190 7.318 1.536 1.00 0.00 C ATOM 261 CG HIS A 19 10.819 7.495 2.906 1.00 0.00 C ATOM 262 ND1 HIS A 19 10.371 6.967 4.105 1.00 0.00 N ATOM 263 CD2 HIS A 19 12.024 8.094 3.145 1.00 0.00 C ATOM 264 CE1 HIS A 19 11.306 7.202 5.046 1.00 0.00 C ATOM 265 NE2 HIS A 19 12.313 7.911 4.488 1.00 0.00 N ATOM 0 H HIS A 19 8.470 5.937 2.385 1.00 0.00 H new ATOM 0 HA HIS A 19 9.839 5.771 -0.002 1.00 0.00 H new ATOM 0 HB2 HIS A 19 10.780 7.872 0.807 1.00 0.00 H new ATOM 0 HB3 HIS A 19 9.196 7.765 1.548 1.00 0.00 H new ATOM 0 HD2 HIS A 19 12.636 8.613 2.422 1.00 0.00 H new ATOM 0 HE1 HIS A 19 11.259 6.878 6.075 1.00 0.00 H new ATOM 0 HE2 HIS A 19 13.143 8.253 4.972 1.00 0.00 H new ATOM 274 N ALA A 20 11.465 3.766 1.232 1.00 0.00 N ATOM 275 CA ALA A 20 12.638 2.890 1.330 1.00 0.00 C ATOM 276 C ALA A 20 12.394 1.597 0.513 1.00 0.00 C ATOM 277 O ALA A 20 11.237 1.214 0.357 1.00 0.00 O ATOM 278 CB ALA A 20 12.862 2.573 2.816 1.00 0.00 C ATOM 0 H ALA A 20 10.599 3.228 1.249 1.00 0.00 H new ATOM 0 HA ALA A 20 13.525 3.375 0.922 1.00 0.00 H new ATOM 0 HB1 ALA A 20 13.729 1.922 2.922 1.00 0.00 H new ATOM 0 HB2 ALA A 20 13.035 3.499 3.364 1.00 0.00 H new ATOM 0 HB3 ALA A 20 11.981 2.073 3.218 1.00 0.00 H new ATOM 284 N PRO A 21 13.433 0.900 0.007 1.00 0.00 N ATOM 285 CA PRO A 21 13.239 -0.263 -0.871 1.00 0.00 C ATOM 286 C PRO A 21 12.692 -1.508 -0.156 1.00 0.00 C ATOM 287 O PRO A 21 12.102 -2.370 -0.800 1.00 0.00 O ATOM 288 CB PRO A 21 14.618 -0.544 -1.478 1.00 0.00 C ATOM 289 CG PRO A 21 15.584 -0.020 -0.416 1.00 0.00 C ATOM 290 CD PRO A 21 14.851 1.196 0.153 1.00 0.00 C ATOM 0 HA PRO A 21 12.480 -0.035 -1.620 1.00 0.00 H new ATOM 0 HB2 PRO A 21 14.765 -1.607 -1.666 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.750 -0.031 -2.430 1.00 0.00 H new ATOM 0 HG2 PRO A 21 15.781 -0.767 0.353 1.00 0.00 H new ATOM 0 HG3 PRO A 21 16.546 0.255 -0.848 1.00 0.00 H new ATOM 0 HD2 PRO A 21 15.112 1.358 1.199 1.00 0.00 H new ATOM 0 HD3 PRO A 21 15.120 2.104 -0.387 1.00 0.00 H new ATOM 298 N LEU A 22 12.889 -1.603 1.162 1.00 0.00 N ATOM 299 CA LEU A 22 12.326 -2.620 2.050 1.00 0.00 C ATOM 300 C LEU A 22 12.224 -2.091 3.492 1.00 0.00 C ATOM 301 O LEU A 22 12.526 -0.918 3.741 1.00 0.00 O ATOM 302 CB LEU A 22 13.119 -3.940 1.932 1.00 0.00 C ATOM 303 CG LEU A 22 14.629 -3.824 2.241 1.00 0.00 C ATOM 304 CD1 LEU A 22 15.008 -4.583 3.508 1.00 0.00 C ATOM 305 CD2 LEU A 22 15.457 -4.365 1.074 1.00 0.00 C ATOM 0 H LEU A 22 13.477 -0.937 1.663 1.00 0.00 H new ATOM 0 HA LEU A 22 11.306 -2.846 1.739 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.680 -4.672 2.610 1.00 0.00 H new ATOM 0 HB3 LEU A 22 12.999 -4.329 0.921 1.00 0.00 H new ATOM 0 HG LEU A 22 14.843 -2.766 2.392 1.00 0.00 H new ATOM 0 HD11 LEU A 22 16.077 -4.476 3.690 1.00 0.00 H new ATOM 0 HD12 LEU A 22 14.454 -4.178 4.355 1.00 0.00 H new ATOM 0 HD13 LEU A 22 14.764 -5.638 3.387 1.00 0.00 H new ATOM 0 HD21 LEU A 22 16.518 -4.276 1.308 1.00 0.00 H new ATOM 0 HD22 LEU A 22 15.209 -5.413 0.907 1.00 0.00 H new ATOM 0 HD23 LEU A 22 15.235 -3.792 0.174 1.00 0.00 H new ATOM 317 N ALA A 23 11.757 -2.928 4.420 1.00 0.00 N ATOM 318 CA ALA A 23 11.657 -2.609 5.851 1.00 0.00 C ATOM 319 C ALA A 23 11.691 -3.833 6.792 1.00 0.00 C ATOM 320 O ALA A 23 11.666 -3.643 8.006 1.00 0.00 O ATOM 321 CB ALA A 23 10.369 -1.809 6.072 1.00 0.00 C ATOM 0 H ALA A 23 11.430 -3.868 4.196 1.00 0.00 H new ATOM 0 HA ALA A 23 12.545 -2.032 6.111 1.00 0.00 H new ATOM 0 HB1 ALA A 23 10.272 -1.560 7.129 1.00 0.00 H new ATOM 0 HB2 ALA A 23 10.405 -0.891 5.485 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.512 -2.406 5.760 1.00 0.00 H new ATOM 327 N ASP A 24 11.747 -5.037 6.225 1.00 0.00 N ATOM 328 CA ASP A 24 11.812 -6.381 6.815 1.00 0.00 C ATOM 329 C ASP A 24 12.748 -7.197 5.895 1.00 0.00 C ATOM 330 O ASP A 24 12.721 -6.887 4.674 1.00 0.00 O ATOM 331 CB ASP A 24 10.370 -6.951 6.892 1.00 0.00 C ATOM 332 CG ASP A 24 10.129 -8.115 7.879 1.00 0.00 C ATOM 333 OD1 ASP A 24 10.491 -7.974 9.072 1.00 0.00 O ATOM 334 OD2 ASP A 24 9.439 -9.083 7.476 1.00 0.00 O ATOM 335 OXT ASP A 24 13.580 -7.975 6.410 1.00 0.00 O ATOM 0 H ASP A 24 11.748 -5.105 5.207 1.00 0.00 H new ATOM 0 HA ASP A 24 12.206 -6.402 7.831 1.00 0.00 H new ATOM 0 HB2 ASP A 24 9.697 -6.136 7.158 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.085 -7.287 5.895 1.00 0.00 H new TER 340 ASP A 24