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= 0.581 K(o=0.8,f=-2.5) USER MOD Set 1.2: A 19 HIS : no HE2:sc= 0.221 K(o=0.8,f=-5.6!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.222 (180deg=-0.222) USER MOD Single : A 3 THR OG1 : rot -69:sc= 1.27 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot -27:sc= 0.725 USER MOD Single : A 12 SER OG : rot -34:sc= 0.953 USER MOD Single : A 14 GLN : amide:sc= 1.03 K(o=1,f=0.36) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.460 -0.032 0.417 1.00 0.00 N ATOM 2 CA GLY A 1 1.171 0.301 -0.812 1.00 0.00 C ATOM 3 C GLY A 1 1.769 -0.938 -1.512 1.00 0.00 C ATOM 4 O GLY A 1 1.190 -2.029 -1.407 1.00 0.00 O ATOM 0 H3 GLY A 1 0.080 0.837 0.844 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.488 0.805 -1.496 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.971 1.005 -0.584 1.00 0.00 H new ATOM 8 N PRO A 2 2.837 -0.778 -2.326 1.00 0.00 N ATOM 9 CA PRO A 2 3.329 -1.774 -3.287 1.00 0.00 C ATOM 10 C PRO A 2 4.694 -2.420 -2.920 1.00 0.00 C ATOM 11 O PRO A 2 5.624 -2.376 -3.724 1.00 0.00 O ATOM 12 CB PRO A 2 3.420 -0.946 -4.577 1.00 0.00 C ATOM 13 CG PRO A 2 4.037 0.359 -4.064 1.00 0.00 C ATOM 14 CD PRO A 2 3.410 0.520 -2.677 1.00 0.00 C ATOM 0 HA PRO A 2 2.675 -2.644 -3.342 1.00 0.00 H new ATOM 0 HB2 PRO A 2 4.046 -1.427 -5.329 1.00 0.00 H new ATOM 0 HB3 PRO A 2 2.442 -0.786 -5.031 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.124 0.297 -4.010 1.00 0.00 H new ATOM 0 HG3 PRO A 2 3.798 1.200 -4.714 1.00 0.00 H new ATOM 0 HD2 PRO A 2 4.159 0.824 -1.946 1.00 0.00 H new ATOM 0 HD3 PRO A 2 2.642 1.293 -2.686 1.00 0.00 H new ATOM 22 N THR A 3 4.856 -3.036 -1.742 1.00 0.00 N ATOM 23 CA THR A 3 6.167 -3.573 -1.279 1.00 0.00 C ATOM 24 C THR A 3 6.080 -5.058 -0.862 1.00 0.00 C ATOM 25 O THR A 3 4.986 -5.616 -0.870 1.00 0.00 O ATOM 26 CB THR A 3 6.763 -2.680 -0.169 1.00 0.00 C ATOM 27 OG1 THR A 3 6.281 -3.044 1.102 1.00 0.00 O ATOM 28 CG2 THR A 3 6.530 -1.183 -0.362 1.00 0.00 C ATOM 0 H THR A 3 4.095 -3.182 -1.078 1.00 0.00 H new ATOM 0 HA THR A 3 6.853 -3.545 -2.125 1.00 0.00 H new ATOM 0 HB THR A 3 7.837 -2.855 -0.240 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.332 -2.811 1.171 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.983 -0.635 0.464 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.982 -0.863 -1.301 1.00 0.00 H new ATOM 0 HG23 THR A 3 5.459 -0.982 -0.387 1.00 0.00 H new ATOM 36 N PRO A 4 7.177 -5.766 -0.504 1.00 0.00 N ATOM 37 CA PRO A 4 7.114 -7.154 -0.020 1.00 0.00 C ATOM 38 C PRO A 4 6.778 -7.265 1.488 1.00 0.00 C ATOM 39 O PRO A 4 7.222 -8.199 2.156 1.00 0.00 O ATOM 40 CB PRO A 4 8.487 -7.734 -0.377 1.00 0.00 C ATOM 41 CG PRO A 4 9.413 -6.547 -0.150 1.00 0.00 C ATOM 42 CD PRO A 4 8.573 -5.349 -0.591 1.00 0.00 C ATOM 0 HA PRO A 4 6.300 -7.710 -0.484 1.00 0.00 H new ATOM 0 HB2 PRO A 4 8.748 -8.580 0.259 1.00 0.00 H new ATOM 0 HB3 PRO A 4 8.524 -8.086 -1.408 1.00 0.00 H new ATOM 0 HG2 PRO A 4 9.711 -6.465 0.895 1.00 0.00 H new ATOM 0 HG3 PRO A 4 10.328 -6.634 -0.737 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.761 -4.487 0.049 1.00 0.00 H new ATOM 0 HD3 PRO A 4 8.826 -5.051 -1.609 1.00 0.00 H new ATOM 50 N MET A 5 6.046 -6.296 2.051 1.00 0.00 N ATOM 51 CA MET A 5 5.700 -6.199 3.480 1.00 0.00 C ATOM 52 C MET A 5 4.168 -6.076 3.649 1.00 0.00 C ATOM 53 O MET A 5 3.434 -6.386 2.715 1.00 0.00 O ATOM 54 CB MET A 5 6.530 -5.077 4.135 1.00 0.00 C ATOM 55 CG MET A 5 8.041 -5.289 3.956 1.00 0.00 C ATOM 56 SD MET A 5 9.081 -4.069 4.806 1.00 0.00 S ATOM 57 CE MET A 5 10.705 -4.582 4.181 1.00 0.00 C ATOM 0 H MET A 5 5.662 -5.526 1.504 1.00 0.00 H new ATOM 0 HA MET A 5 5.967 -7.110 4.015 1.00 0.00 H new ATOM 0 HB2 MET A 5 6.246 -4.118 3.702 1.00 0.00 H new ATOM 0 HB3 MET A 5 6.296 -5.028 5.198 1.00 0.00 H new ATOM 0 HG2 MET A 5 8.300 -6.284 4.319 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.274 -5.267 2.891 1.00 0.00 H new ATOM 0 HE1 MET A 5 11.477 -3.937 4.601 1.00 0.00 H new ATOM 0 HE2 MET A 5 10.897 -5.615 4.472 1.00 0.00 H new ATOM 0 HE3 MET A 5 10.718 -4.502 3.094 1.00 0.00 H new ATOM 67 N VAL A 6 3.636 -5.728 4.832 1.00 0.00 N ATOM 68 CA VAL A 6 2.174 -5.732 5.073 1.00 0.00 C ATOM 69 C VAL A 6 1.720 -4.678 6.088 1.00 0.00 C ATOM 70 O VAL A 6 2.436 -4.382 7.045 1.00 0.00 O ATOM 71 CB VAL A 6 1.715 -7.152 5.477 1.00 0.00 C ATOM 72 CG1 VAL A 6 2.232 -7.611 6.848 1.00 0.00 C ATOM 73 CG2 VAL A 6 0.193 -7.311 5.444 1.00 0.00 C ATOM 0 H VAL A 6 4.191 -5.440 5.638 1.00 0.00 H new ATOM 0 HA VAL A 6 1.690 -5.452 4.137 1.00 0.00 H new ATOM 0 HB VAL A 6 2.164 -7.793 4.718 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.866 -8.616 7.057 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.322 -7.616 6.843 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.876 -6.927 7.619 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.073 -8.327 5.736 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.262 -6.603 6.137 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.171 -7.116 4.435 1.00 0.00 H new ATOM 83 N GLY A 7 0.506 -4.146 5.904 1.00 0.00 N ATOM 84 CA GLY A 7 -0.081 -3.130 6.780 1.00 0.00 C ATOM 85 C GLY A 7 0.502 -1.732 6.553 1.00 0.00 C ATOM 86 O GLY A 7 1.305 -1.531 5.649 1.00 0.00 O ATOM 0 H GLY A 7 -0.103 -4.414 5.131 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.159 -3.098 6.619 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.078 -3.419 7.819 1.00 0.00 H new ATOM 90 N LEU A 8 0.091 -0.757 7.373 1.00 0.00 N ATOM 91 CA LEU A 8 0.439 0.682 7.318 1.00 0.00 C ATOM 92 C LEU A 8 -0.167 1.426 6.110 1.00 0.00 C ATOM 93 O LEU A 8 -0.691 2.518 6.294 1.00 0.00 O ATOM 94 CB LEU A 8 1.979 0.855 7.432 1.00 0.00 C ATOM 95 CG LEU A 8 2.578 2.244 7.738 1.00 0.00 C ATOM 96 CD1 LEU A 8 2.481 3.251 6.594 1.00 0.00 C ATOM 97 CD2 LEU A 8 2.008 2.865 9.014 1.00 0.00 C ATOM 0 H LEU A 8 -0.538 -0.959 8.150 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.026 1.165 8.178 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.325 0.174 8.210 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.414 0.514 6.493 1.00 0.00 H new ATOM 0 HG LEU A 8 3.637 2.031 7.883 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.928 4.196 6.902 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.012 2.865 5.724 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.434 3.411 6.338 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.465 3.841 9.179 1.00 0.00 H new ATOM 0 HD22 LEU A 8 0.929 2.982 8.911 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.223 2.215 9.862 1.00 0.00 H new ATOM 109 N ASP A 9 -0.119 0.821 4.921 1.00 0.00 N ATOM 110 CA ASP A 9 -0.216 1.434 3.592 1.00 0.00 C ATOM 111 C ASP A 9 -1.219 2.592 3.450 1.00 0.00 C ATOM 112 O ASP A 9 -2.437 2.395 3.453 1.00 0.00 O ATOM 113 CB ASP A 9 -0.467 0.341 2.553 1.00 0.00 C ATOM 114 CG ASP A 9 -0.294 0.819 1.112 1.00 0.00 C ATOM 115 OD1 ASP A 9 -1.361 1.253 0.598 1.00 0.00 O ATOM 0 H ASP A 9 -0.002 -0.190 4.856 1.00 0.00 H new ATOM 0 HA ASP A 9 0.744 1.921 3.420 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.216 -0.488 2.737 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.478 -0.045 2.680 1.00 0.00 H new ATOM 120 N SER A 10 -0.677 3.795 3.269 1.00 0.00 N ATOM 121 CA SER A 10 -1.356 5.090 3.163 1.00 0.00 C ATOM 122 C SER A 10 -2.330 5.228 1.975 1.00 0.00 C ATOM 123 O SER A 10 -2.910 6.301 1.794 1.00 0.00 O ATOM 124 CB SER A 10 -0.280 6.182 3.093 1.00 0.00 C ATOM 125 OG SER A 10 -0.877 7.461 3.201 1.00 0.00 O ATOM 0 H SER A 10 0.334 3.900 3.185 1.00 0.00 H new ATOM 0 HA SER A 10 -1.988 5.188 4.045 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.445 6.041 3.895 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.266 6.105 2.153 1.00 0.00 H new ATOM 0 HG SER A 10 -1.798 7.421 2.868 1.00 0.00 H new ATOM 131 N VAL A 11 -2.522 4.186 1.158 1.00 0.00 N ATOM 132 CA VAL A 11 -3.470 4.153 0.032 1.00 0.00 C ATOM 133 C VAL A 11 -4.546 3.084 0.239 1.00 0.00 C ATOM 134 O VAL A 11 -5.709 3.347 -0.061 1.00 0.00 O ATOM 135 CB VAL A 11 -2.731 3.968 -1.310 1.00 0.00 C ATOM 136 CG1 VAL A 11 -3.697 3.999 -2.505 1.00 0.00 C ATOM 137 CG2 VAL A 11 -1.690 5.079 -1.524 1.00 0.00 C ATOM 0 H VAL A 11 -2.006 3.312 1.264 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.978 5.116 -0.005 1.00 0.00 H new ATOM 0 HB VAL A 11 -2.245 2.994 -1.257 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -3.136 3.865 -3.430 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.427 3.196 -2.404 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.214 4.958 -2.530 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -1.184 4.925 -2.477 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.188 6.048 -1.531 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -0.959 5.053 -0.716 1.00 0.00 H new ATOM 147 N SER A 12 -4.197 1.887 0.736 1.00 0.00 N ATOM 148 CA SER A 12 -5.141 0.758 0.827 1.00 0.00 C ATOM 149 C SER A 12 -4.925 -0.221 2.005 1.00 0.00 C ATOM 150 O SER A 12 -5.514 -1.305 2.005 1.00 0.00 O ATOM 151 CB SER A 12 -5.123 0.037 -0.531 1.00 0.00 C ATOM 152 OG SER A 12 -6.091 -0.990 -0.598 1.00 0.00 O ATOM 0 H SER A 12 -3.262 1.674 1.084 1.00 0.00 H new ATOM 0 HA SER A 12 -6.122 1.175 1.054 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.305 0.759 -1.327 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.133 -0.386 -0.704 1.00 0.00 H new ATOM 0 HG SER A 12 -6.195 -1.400 0.286 1.00 0.00 H new ATOM 158 N GLY A 13 -4.085 0.086 2.999 1.00 0.00 N ATOM 159 CA GLY A 13 -3.731 -0.806 4.121 1.00 0.00 C ATOM 160 C GLY A 13 -2.743 -1.915 3.728 1.00 0.00 C ATOM 161 O GLY A 13 -1.685 -2.026 4.338 1.00 0.00 O ATOM 0 H GLY A 13 -3.615 0.990 3.051 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.298 -0.212 4.926 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -4.640 -1.261 4.515 1.00 0.00 H new ATOM 165 N GLN A 14 -3.076 -2.660 2.668 1.00 0.00 N ATOM 166 CA GLN A 14 -2.217 -3.271 1.633 1.00 0.00 C ATOM 167 C GLN A 14 -0.825 -3.815 2.069 1.00 0.00 C ATOM 168 O GLN A 14 -0.660 -4.378 3.153 1.00 0.00 O ATOM 169 CB GLN A 14 -2.186 -2.295 0.419 1.00 0.00 C ATOM 170 CG GLN A 14 -2.810 -2.877 -0.858 1.00 0.00 C ATOM 171 CD GLN A 14 -2.104 -4.141 -1.327 1.00 0.00 C ATOM 172 OE1 GLN A 14 -2.629 -5.236 -1.236 1.00 0.00 O ATOM 173 NE2 GLN A 14 -0.877 -4.054 -1.786 1.00 0.00 N ATOM 0 H GLN A 14 -4.057 -2.876 2.490 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.674 -4.221 1.356 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -2.714 -1.380 0.686 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.152 -2.018 0.214 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -3.862 -3.098 -0.677 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.774 -2.129 -1.650 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.426 -3.143 -1.867 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.375 -4.898 -2.062 1.00 0.00 H new ATOM 182 N TYR A 15 0.167 -3.759 1.170 1.00 0.00 N ATOM 183 CA TYR A 15 1.509 -4.319 1.330 1.00 0.00 C ATOM 184 C TYR A 15 2.559 -3.249 1.686 1.00 0.00 C ATOM 185 O TYR A 15 3.663 -3.266 1.139 1.00 0.00 O ATOM 186 CB TYR A 15 1.922 -5.111 0.077 1.00 0.00 C ATOM 187 CG TYR A 15 0.993 -6.186 -0.458 1.00 0.00 C ATOM 188 CD1 TYR A 15 0.041 -6.829 0.361 1.00 0.00 C ATOM 189 CD2 TYR A 15 1.120 -6.559 -1.811 1.00 0.00 C ATOM 190 CE1 TYR A 15 -0.824 -7.793 -0.192 1.00 0.00 C ATOM 191 CE2 TYR A 15 0.262 -7.525 -2.366 1.00 0.00 C ATOM 192 CZ TYR A 15 -0.722 -8.131 -1.559 1.00 0.00 C ATOM 193 OH TYR A 15 -1.569 -9.043 -2.102 1.00 0.00 O ATOM 0 H TYR A 15 0.046 -3.298 0.268 1.00 0.00 H new ATOM 0 HA TYR A 15 1.469 -5.006 2.176 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.089 -4.392 -0.725 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.882 -5.582 0.288 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.024 -6.582 1.410 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.881 -6.100 -2.425 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.565 -8.274 0.429 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.357 -7.801 -3.406 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.361 -9.157 -3.053 1.00 0.00 H new ATOM 203 N TRP A 16 2.233 -2.336 2.618 1.00 0.00 N ATOM 204 CA TRP A 16 3.138 -1.314 3.191 1.00 0.00 C ATOM 205 C TRP A 16 3.715 -0.297 2.179 1.00 0.00 C ATOM 206 O TRP A 16 3.558 -0.453 0.973 1.00 0.00 O ATOM 207 CB TRP A 16 4.162 -2.094 4.043 1.00 0.00 C ATOM 208 CG TRP A 16 5.362 -1.440 4.653 1.00 0.00 C ATOM 209 CD1 TRP A 16 6.531 -1.225 4.009 1.00 0.00 C ATOM 210 CD2 TRP A 16 5.616 -1.134 6.059 1.00 0.00 C ATOM 211 NE1 TRP A 16 7.482 -0.789 4.910 1.00 0.00 N ATOM 212 CE2 TRP A 16 6.976 -0.726 6.190 1.00 0.00 C ATOM 213 CE3 TRP A 16 4.856 -1.211 7.246 1.00 0.00 C ATOM 214 CZ2 TRP A 16 7.548 -0.392 7.428 1.00 0.00 C ATOM 215 CZ3 TRP A 16 5.412 -0.862 8.495 1.00 0.00 C ATOM 216 CH2 TRP A 16 6.754 -0.447 8.585 1.00 0.00 C ATOM 0 H TRP A 16 1.293 -2.285 3.011 1.00 0.00 H new ATOM 0 HA TRP A 16 2.588 -0.618 3.824 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.605 -2.549 4.862 1.00 0.00 H new ATOM 0 HB3 TRP A 16 4.533 -2.907 3.419 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.696 -1.372 2.952 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.440 -0.544 4.659 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.830 -1.543 7.197 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.585 -0.097 7.490 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.805 -0.914 9.387 1.00 0.00 H new ATOM 0 HH2 TRP A 16 7.172 -0.171 9.542 1.00 0.00 H new ATOM 227 N ASP A 17 4.345 0.782 2.672 1.00 0.00 N ATOM 228 CA ASP A 17 4.861 1.892 1.836 1.00 0.00 C ATOM 229 C ASP A 17 6.349 2.207 2.053 1.00 0.00 C ATOM 230 O ASP A 17 6.977 2.877 1.240 1.00 0.00 O ATOM 231 CB ASP A 17 4.151 3.224 2.160 1.00 0.00 C ATOM 232 CG ASP A 17 2.633 3.202 2.224 1.00 0.00 C ATOM 233 OD1 ASP A 17 1.980 2.599 1.346 1.00 0.00 O ATOM 234 OD2 ASP A 17 2.109 3.783 3.197 1.00 0.00 O ATOM 0 H ASP A 17 4.515 0.915 3.669 1.00 0.00 H new ATOM 0 HA ASP A 17 4.683 1.538 0.821 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.525 3.582 3.119 1.00 0.00 H new ATOM 0 HB3 ASP A 17 4.447 3.957 1.409 1.00 0.00 H new ATOM 239 N GLN A 18 6.895 1.868 3.224 1.00 0.00 N ATOM 240 CA GLN A 18 7.707 2.830 3.983 1.00 0.00 C ATOM 241 C GLN A 18 9.215 2.810 3.651 1.00 0.00 C ATOM 242 O GLN A 18 10.063 2.721 4.536 1.00 0.00 O ATOM 243 CB GLN A 18 7.366 2.673 5.481 1.00 0.00 C ATOM 244 CG GLN A 18 7.387 4.003 6.252 1.00 0.00 C ATOM 245 CD GLN A 18 8.796 4.496 6.562 1.00 0.00 C ATOM 246 OE1 GLN A 18 9.390 5.301 5.857 1.00 0.00 O ATOM 247 NE2 GLN A 18 9.386 4.030 7.642 1.00 0.00 N ATOM 0 H GLN A 18 6.794 0.953 3.663 1.00 0.00 H new ATOM 0 HA GLN A 18 7.440 3.839 3.670 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.379 2.221 5.576 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.077 1.985 5.938 1.00 0.00 H new ATOM 0 HG2 GLN A 18 6.864 4.761 5.670 1.00 0.00 H new ATOM 0 HG3 GLN A 18 6.838 3.883 7.186 1.00 0.00 H new ATOM 0 HE21 GLN A 18 8.902 3.359 8.238 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.327 4.340 7.883 1.00 0.00 H new ATOM 256 N HIS A 19 9.535 2.945 2.364 1.00 0.00 N ATOM 257 CA HIS A 19 10.810 3.366 1.770 1.00 0.00 C ATOM 258 C HIS A 19 12.097 2.867 2.489 1.00 0.00 C ATOM 259 O HIS A 19 12.937 3.602 3.000 1.00 0.00 O ATOM 260 CB HIS A 19 10.703 4.872 1.415 1.00 0.00 C ATOM 261 CG HIS A 19 11.357 5.827 2.379 1.00 0.00 C ATOM 262 ND1 HIS A 19 11.164 5.889 3.746 1.00 0.00 N ATOM 263 CD2 HIS A 19 12.477 6.544 2.075 1.00 0.00 C ATOM 264 CE1 HIS A 19 12.195 6.589 4.264 1.00 0.00 C ATOM 265 NE2 HIS A 19 13.006 6.992 3.261 1.00 0.00 N ATOM 0 H HIS A 19 8.845 2.744 1.640 1.00 0.00 H new ATOM 0 HA HIS A 19 10.972 2.832 0.834 1.00 0.00 H new ATOM 0 HB2 HIS A 19 11.143 5.024 0.429 1.00 0.00 H new ATOM 0 HB3 HIS A 19 9.647 5.132 1.337 1.00 0.00 H new ATOM 0 HD1 HIS A 19 10.387 5.482 4.266 1.00 0.00 H new ATOM 0 HD2 HIS A 19 12.874 6.725 1.087 1.00 0.00 H new ATOM 0 HE1 HIS A 19 12.348 6.794 5.313 1.00 0.00 H new ATOM 274 N ALA A 20 12.241 1.544 2.531 1.00 0.00 N ATOM 275 CA ALA A 20 13.547 0.881 2.425 1.00 0.00 C ATOM 276 C ALA A 20 13.828 0.611 0.926 1.00 0.00 C ATOM 277 O ALA A 20 12.871 0.693 0.160 1.00 0.00 O ATOM 278 CB ALA A 20 13.452 -0.420 3.237 1.00 0.00 C ATOM 0 H ALA A 20 11.459 0.898 2.639 1.00 0.00 H new ATOM 0 HA ALA A 20 14.365 1.486 2.815 1.00 0.00 H new ATOM 0 HB1 ALA A 20 14.403 -0.950 3.188 1.00 0.00 H new ATOM 0 HB2 ALA A 20 13.221 -0.184 4.276 1.00 0.00 H new ATOM 0 HB3 ALA A 20 12.664 -1.050 2.824 1.00 0.00 H new ATOM 284 N PRO A 21 15.035 0.190 0.485 1.00 0.00 N ATOM 285 CA PRO A 21 15.334 -0.141 -0.926 1.00 0.00 C ATOM 286 C PRO A 21 14.704 -1.471 -1.419 1.00 0.00 C ATOM 287 O PRO A 21 15.344 -2.343 -2.000 1.00 0.00 O ATOM 288 CB PRO A 21 16.862 -0.105 -1.020 1.00 0.00 C ATOM 289 CG PRO A 21 17.298 -0.540 0.375 1.00 0.00 C ATOM 290 CD PRO A 21 16.263 0.149 1.265 1.00 0.00 C ATOM 0 HA PRO A 21 14.874 0.578 -1.604 1.00 0.00 H new ATOM 0 HB2 PRO A 21 17.236 -0.781 -1.789 1.00 0.00 H new ATOM 0 HB3 PRO A 21 17.229 0.892 -1.266 1.00 0.00 H new ATOM 0 HG2 PRO A 21 17.276 -1.624 0.489 1.00 0.00 H new ATOM 0 HG3 PRO A 21 18.313 -0.216 0.604 1.00 0.00 H new ATOM 0 HD2 PRO A 21 16.118 -0.402 2.194 1.00 0.00 H new ATOM 0 HD3 PRO A 21 16.587 1.153 1.537 1.00 0.00 H new ATOM 298 N LEU A 22 13.416 -1.631 -1.123 1.00 0.00 N ATOM 299 CA LEU A 22 12.413 -2.573 -1.620 1.00 0.00 C ATOM 300 C LEU A 22 11.093 -1.807 -1.922 1.00 0.00 C ATOM 301 O LEU A 22 10.037 -2.420 -2.075 1.00 0.00 O ATOM 302 CB LEU A 22 12.164 -3.699 -0.587 1.00 0.00 C ATOM 303 CG LEU A 22 13.401 -4.445 -0.034 1.00 0.00 C ATOM 304 CD1 LEU A 22 13.952 -3.808 1.250 1.00 0.00 C ATOM 305 CD2 LEU A 22 13.009 -5.876 0.345 1.00 0.00 C ATOM 0 H LEU A 22 12.992 -1.014 -0.430 1.00 0.00 H new ATOM 0 HA LEU A 22 12.778 -3.035 -2.537 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.625 -3.268 0.257 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.503 -4.435 -1.044 1.00 0.00 H new ATOM 0 HG LEU A 22 14.155 -4.405 -0.820 1.00 0.00 H new ATOM 0 HD11 LEU A 22 14.819 -4.372 1.593 1.00 0.00 H new ATOM 0 HD12 LEU A 22 14.246 -2.778 1.048 1.00 0.00 H new ATOM 0 HD13 LEU A 22 13.182 -3.821 2.022 1.00 0.00 H new ATOM 0 HD21 LEU A 22 13.881 -6.401 0.735 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.230 -5.850 1.107 1.00 0.00 H new ATOM 0 HD23 LEU A 22 12.636 -6.397 -0.537 1.00 0.00 H new ATOM 317 N ALA A 23 11.164 -0.468 -1.880 1.00 0.00 N ATOM 318 CA ALA A 23 10.102 0.531 -1.735 1.00 0.00 C ATOM 319 C ALA A 23 10.639 1.986 -1.904 1.00 0.00 C ATOM 320 O ALA A 23 9.938 2.930 -1.541 1.00 0.00 O ATOM 321 CB ALA A 23 9.518 0.359 -0.322 1.00 0.00 C ATOM 0 H ALA A 23 12.072 -0.010 -1.956 1.00 0.00 H new ATOM 0 HA ALA A 23 9.351 0.379 -2.510 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.720 1.085 -0.167 1.00 0.00 H new ATOM 0 HB2 ALA A 23 9.118 -0.649 -0.214 1.00 0.00 H new ATOM 0 HB3 ALA A 23 10.302 0.519 0.418 1.00 0.00 H new ATOM 327 N ASP A 24 11.893 2.153 -2.347 1.00 0.00 N ATOM 328 CA ASP A 24 12.740 3.367 -2.442 1.00 0.00 C ATOM 329 C ASP A 24 13.837 3.107 -3.496 1.00 0.00 C ATOM 330 O ASP A 24 14.243 4.053 -4.205 1.00 0.00 O ATOM 331 CB ASP A 24 13.408 3.667 -1.070 1.00 0.00 C ATOM 332 CG ASP A 24 13.767 5.136 -0.771 1.00 0.00 C ATOM 333 OD1 ASP A 24 12.998 6.052 -1.144 1.00 0.00 O ATOM 334 OD2 ASP A 24 14.691 5.345 0.056 1.00 0.00 O ATOM 335 OXT ASP A 24 14.221 1.912 -3.596 1.00 0.00 O ATOM 0 H ASP A 24 12.408 1.343 -2.692 1.00 0.00 H new ATOM 0 HA ASP A 24 12.127 4.222 -2.726 1.00 0.00 H new ATOM 0 HB2 ASP A 24 12.740 3.315 -0.284 1.00 0.00 H new ATOM 0 HB3 ASP A 24 14.321 3.075 -1.001 1.00 0.00 H new TER 340 ASP A 24