USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=8 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= 1.01 K(o=1.6,f=-3.3!) USER MOD Set 1.2: A 19 HIS : no HE2:sc= 0.612 K(o=1.6,f=-6.2!) USER MOD Single : A 1 GLY N :NH3+ -171:sc= -0.213 (180deg=-0.372) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.031 USER MOD Single : A 5 MET CE :methyl 151:sc= -1.54 (180deg=-4.65!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN :FLIP amide:sc=-0.00249 F(o=-0.79,f=-0.0025) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.033 1.049 0.324 1.00 0.00 N ATOM 2 CA GLY A 1 1.373 1.126 -1.114 1.00 0.00 C ATOM 3 C GLY A 1 2.033 -0.064 -1.831 1.00 0.00 C ATOM 4 O GLY A 1 2.132 -1.160 -1.300 1.00 0.00 O ATOM 0 H3 GLY A 1 0.464 1.877 0.591 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.451 1.352 -1.650 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.034 1.984 -1.242 1.00 0.00 H new ATOM 8 N PRO A 2 2.409 0.098 -3.112 1.00 0.00 N ATOM 9 CA PRO A 2 2.808 -1.009 -3.988 1.00 0.00 C ATOM 10 C PRO A 2 4.292 -1.425 -3.845 1.00 0.00 C ATOM 11 O PRO A 2 5.132 -1.007 -4.640 1.00 0.00 O ATOM 12 CB PRO A 2 2.467 -0.498 -5.395 1.00 0.00 C ATOM 13 CG PRO A 2 2.755 1.004 -5.292 1.00 0.00 C ATOM 14 CD PRO A 2 2.292 1.337 -3.874 1.00 0.00 C ATOM 0 HA PRO A 2 2.285 -1.931 -3.733 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.081 -0.976 -6.158 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.427 -0.693 -5.655 1.00 0.00 H new ATOM 0 HG2 PRO A 2 3.813 1.224 -5.435 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.206 1.574 -6.042 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.907 2.123 -3.437 1.00 0.00 H new ATOM 0 HD3 PRO A 2 1.264 1.700 -3.874 1.00 0.00 H new ATOM 22 N THR A 3 4.614 -2.286 -2.871 1.00 0.00 N ATOM 23 CA THR A 3 5.936 -2.944 -2.734 1.00 0.00 C ATOM 24 C THR A 3 5.781 -4.397 -2.198 1.00 0.00 C ATOM 25 O THR A 3 4.647 -4.849 -2.054 1.00 0.00 O ATOM 26 CB THR A 3 6.869 -1.992 -1.941 1.00 0.00 C ATOM 27 OG1 THR A 3 7.976 -1.660 -2.745 1.00 0.00 O ATOM 28 CG2 THR A 3 7.468 -2.448 -0.617 1.00 0.00 C ATOM 0 H THR A 3 3.957 -2.555 -2.139 1.00 0.00 H new ATOM 0 HA THR A 3 6.426 -3.100 -3.695 1.00 0.00 H new ATOM 0 HB THR A 3 6.181 -1.186 -1.687 1.00 0.00 H new ATOM 0 HG1 THR A 3 8.570 -1.057 -2.251 1.00 0.00 H new ATOM 0 HG21 THR A 3 8.092 -1.654 -0.207 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.666 -2.678 0.085 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.075 -3.339 -0.780 1.00 0.00 H new ATOM 36 N PRO A 4 6.846 -5.210 -2.015 1.00 0.00 N ATOM 37 CA PRO A 4 6.757 -6.578 -1.447 1.00 0.00 C ATOM 38 C PRO A 4 6.572 -6.752 0.093 1.00 0.00 C ATOM 39 O PRO A 4 6.752 -7.869 0.568 1.00 0.00 O ATOM 40 CB PRO A 4 8.019 -7.305 -1.960 1.00 0.00 C ATOM 41 CG PRO A 4 9.003 -6.198 -2.320 1.00 0.00 C ATOM 42 CD PRO A 4 8.085 -5.073 -2.778 1.00 0.00 C ATOM 0 HA PRO A 4 5.811 -7.001 -1.786 1.00 0.00 H new ATOM 0 HB2 PRO A 4 8.431 -7.964 -1.196 1.00 0.00 H new ATOM 0 HB3 PRO A 4 7.791 -7.925 -2.827 1.00 0.00 H new ATOM 0 HG2 PRO A 4 9.611 -5.902 -1.465 1.00 0.00 H new ATOM 0 HG3 PRO A 4 9.690 -6.507 -3.108 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.545 -4.101 -2.600 1.00 0.00 H new ATOM 0 HD3 PRO A 4 7.891 -5.142 -3.848 1.00 0.00 H new ATOM 50 N MET A 5 6.240 -5.724 0.890 1.00 0.00 N ATOM 51 CA MET A 5 6.180 -5.779 2.379 1.00 0.00 C ATOM 52 C MET A 5 4.722 -5.806 2.895 1.00 0.00 C ATOM 53 O MET A 5 3.804 -6.039 2.124 1.00 0.00 O ATOM 54 CB MET A 5 7.015 -4.624 2.983 1.00 0.00 C ATOM 55 CG MET A 5 8.352 -5.074 3.590 1.00 0.00 C ATOM 56 SD MET A 5 9.593 -5.811 2.483 1.00 0.00 S ATOM 57 CE MET A 5 9.554 -4.706 1.057 1.00 0.00 C ATOM 0 H MET A 5 5.998 -4.805 0.519 1.00 0.00 H new ATOM 0 HA MET A 5 6.624 -6.716 2.715 1.00 0.00 H new ATOM 0 HB2 MET A 5 7.210 -3.885 2.206 1.00 0.00 H new ATOM 0 HB3 MET A 5 6.426 -4.128 3.754 1.00 0.00 H new ATOM 0 HG2 MET A 5 8.807 -4.209 4.071 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.134 -5.798 4.375 1.00 0.00 H new ATOM 0 HE1 MET A 5 10.532 -4.697 0.577 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.804 -5.055 0.347 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.302 -3.698 1.385 1.00 0.00 H new ATOM 67 N VAL A 6 4.434 -5.589 4.187 1.00 0.00 N ATOM 68 CA VAL A 6 3.043 -5.400 4.657 1.00 0.00 C ATOM 69 C VAL A 6 2.920 -4.299 5.711 1.00 0.00 C ATOM 70 O VAL A 6 3.790 -4.136 6.559 1.00 0.00 O ATOM 71 CB VAL A 6 2.424 -6.739 5.113 1.00 0.00 C ATOM 72 CG1 VAL A 6 3.039 -7.301 6.399 1.00 0.00 C ATOM 73 CG2 VAL A 6 0.906 -6.631 5.304 1.00 0.00 C ATOM 0 H VAL A 6 5.137 -5.539 4.925 1.00 0.00 H new ATOM 0 HA VAL A 6 2.459 -5.049 3.806 1.00 0.00 H new ATOM 0 HB VAL A 6 2.651 -7.431 4.302 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.552 -8.242 6.654 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.105 -7.473 6.248 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.899 -6.588 7.211 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.510 -7.595 5.625 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.687 -5.878 6.061 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.440 -6.343 4.361 1.00 0.00 H new ATOM 83 N GLY A 7 1.837 -3.516 5.650 1.00 0.00 N ATOM 84 CA GLY A 7 1.610 -2.332 6.486 1.00 0.00 C ATOM 85 C GLY A 7 1.707 -1.024 5.690 1.00 0.00 C ATOM 86 O GLY A 7 1.569 -1.027 4.470 1.00 0.00 O ATOM 0 H GLY A 7 1.072 -3.694 4.999 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.625 -2.401 6.948 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.341 -2.317 7.295 1.00 0.00 H new ATOM 90 N LEU A 8 1.936 0.089 6.396 1.00 0.00 N ATOM 91 CA LEU A 8 2.086 1.494 5.958 1.00 0.00 C ATOM 92 C LEU A 8 0.992 2.103 5.061 1.00 0.00 C ATOM 93 O LEU A 8 0.537 3.188 5.396 1.00 0.00 O ATOM 94 CB LEU A 8 3.507 1.757 5.394 1.00 0.00 C ATOM 95 CG LEU A 8 4.295 2.950 5.979 1.00 0.00 C ATOM 96 CD1 LEU A 8 3.664 4.312 5.700 1.00 0.00 C ATOM 97 CD2 LEU A 8 4.563 2.817 7.482 1.00 0.00 C ATOM 0 H LEU A 8 2.033 0.026 7.409 1.00 0.00 H new ATOM 0 HA LEU A 8 1.937 2.044 6.887 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.101 0.855 5.544 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.420 1.906 4.318 1.00 0.00 H new ATOM 0 HG LEU A 8 5.245 2.908 5.447 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.278 5.095 6.144 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.598 4.469 4.623 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.664 4.345 6.133 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.120 3.687 7.831 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.615 2.755 8.017 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.145 1.915 7.669 1.00 0.00 H new ATOM 109 N ASP A 9 0.583 1.461 3.958 1.00 0.00 N ATOM 110 CA ASP A 9 -0.303 2.022 2.921 1.00 0.00 C ATOM 111 C ASP A 9 -1.486 2.827 3.489 1.00 0.00 C ATOM 112 O ASP A 9 -1.587 4.019 3.232 1.00 0.00 O ATOM 113 CB ASP A 9 -0.859 0.934 1.983 1.00 0.00 C ATOM 114 CG ASP A 9 0.032 0.356 0.867 1.00 0.00 C ATOM 115 OD1 ASP A 9 -0.067 -0.874 0.726 1.00 0.00 O ATOM 0 H ASP A 9 0.868 0.503 3.753 1.00 0.00 H new ATOM 0 HA ASP A 9 0.336 2.704 2.361 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -1.180 0.100 2.607 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.752 1.340 1.508 1.00 0.00 H new ATOM 120 N SER A 10 -2.410 2.171 4.211 1.00 0.00 N ATOM 121 CA SER A 10 -3.593 2.722 4.917 1.00 0.00 C ATOM 122 C SER A 10 -4.572 3.606 4.110 1.00 0.00 C ATOM 123 O SER A 10 -5.609 4.026 4.618 1.00 0.00 O ATOM 124 CB SER A 10 -3.131 3.450 6.188 1.00 0.00 C ATOM 125 OG SER A 10 -3.722 2.855 7.326 1.00 0.00 O ATOM 0 H SER A 10 -2.350 1.160 4.329 1.00 0.00 H new ATOM 0 HA SER A 10 -4.199 1.843 5.139 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.045 3.407 6.267 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.405 4.504 6.134 1.00 0.00 H new ATOM 0 HG SER A 10 -3.422 3.323 8.133 1.00 0.00 H new ATOM 131 N VAL A 11 -4.240 3.883 2.853 1.00 0.00 N ATOM 132 CA VAL A 11 -4.829 4.836 1.904 1.00 0.00 C ATOM 133 C VAL A 11 -4.809 4.211 0.505 1.00 0.00 C ATOM 134 O VAL A 11 -5.836 4.155 -0.162 1.00 0.00 O ATOM 135 CB VAL A 11 -4.010 6.150 1.900 1.00 0.00 C ATOM 136 CG1 VAL A 11 -4.551 7.159 0.879 1.00 0.00 C ATOM 137 CG2 VAL A 11 -3.972 6.835 3.274 1.00 0.00 C ATOM 0 H VAL A 11 -3.460 3.389 2.420 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.854 5.062 2.197 1.00 0.00 H new ATOM 0 HB VAL A 11 -2.999 5.849 1.627 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -3.948 8.066 0.909 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.505 6.726 -0.120 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.585 7.403 1.121 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.384 7.750 3.208 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.987 7.078 3.588 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.518 6.164 4.003 1.00 0.00 H new ATOM 147 N SER A 12 -3.633 3.738 0.072 1.00 0.00 N ATOM 148 CA SER A 12 -3.387 3.148 -1.252 1.00 0.00 C ATOM 149 C SER A 12 -3.880 1.696 -1.368 1.00 0.00 C ATOM 150 O SER A 12 -4.526 1.330 -2.344 1.00 0.00 O ATOM 151 CB SER A 12 -1.888 3.275 -1.542 1.00 0.00 C ATOM 152 OG SER A 12 -1.576 2.914 -2.866 1.00 0.00 O ATOM 0 H SER A 12 -2.796 3.756 0.655 1.00 0.00 H new ATOM 0 HA SER A 12 -3.965 3.690 -2.001 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.569 4.302 -1.361 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.330 2.642 -0.852 1.00 0.00 H new ATOM 0 HG SER A 12 -0.612 3.010 -3.013 1.00 0.00 H new ATOM 158 N GLY A 13 -3.639 0.888 -0.327 1.00 0.00 N ATOM 159 CA GLY A 13 -4.180 -0.465 -0.154 1.00 0.00 C ATOM 160 C GLY A 13 -3.510 -1.539 -1.019 1.00 0.00 C ATOM 161 O GLY A 13 -4.152 -2.095 -1.907 1.00 0.00 O ATOM 0 H GLY A 13 -3.038 1.171 0.447 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -4.083 -0.749 0.894 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.246 -0.447 -0.382 1.00 0.00 H new ATOM 165 N GLN A 14 -2.242 -1.865 -0.751 1.00 0.00 N ATOM 166 CA GLN A 14 -1.524 -2.942 -1.439 1.00 0.00 C ATOM 167 C GLN A 14 -0.602 -3.701 -0.458 1.00 0.00 C ATOM 168 O GLN A 14 -1.089 -4.592 0.231 1.00 0.00 O ATOM 169 CB GLN A 14 -0.867 -2.368 -2.721 1.00 0.00 C ATOM 170 CG GLN A 14 -1.046 -3.239 -3.979 1.00 0.00 C ATOM 171 CD GLN A 14 -0.170 -4.486 -4.082 1.00 0.00 C ATOM 172 OE1 GLN A 14 1.056 -4.477 -3.615 1.00 0.00 O flip ATOM 173 NE2 GLN A 14 -0.547 -5.487 -4.661 1.00 0.00 N flip ATOM 0 H GLN A 14 -1.681 -1.386 -0.046 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.198 -3.722 -1.792 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.285 -1.380 -2.917 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.199 -2.233 -2.538 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.089 -3.551 -4.031 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.856 -2.617 -4.853 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.494 -5.532 -5.038 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.083 -6.281 -4.769 1.00 0.00 H new ATOM 182 N TYR A 15 0.689 -3.359 -0.365 1.00 0.00 N ATOM 183 CA TYR A 15 1.729 -4.030 0.426 1.00 0.00 C ATOM 184 C TYR A 15 2.961 -3.107 0.719 1.00 0.00 C ATOM 185 O TYR A 15 4.081 -3.442 0.340 1.00 0.00 O ATOM 186 CB TYR A 15 2.102 -5.341 -0.321 1.00 0.00 C ATOM 187 CG TYR A 15 1.213 -6.562 -0.098 1.00 0.00 C ATOM 188 CD1 TYR A 15 0.966 -7.042 1.206 1.00 0.00 C ATOM 189 CD2 TYR A 15 0.706 -7.281 -1.202 1.00 0.00 C ATOM 190 CE1 TYR A 15 0.224 -8.220 1.409 1.00 0.00 C ATOM 191 CE2 TYR A 15 -0.033 -8.465 -1.007 1.00 0.00 C ATOM 192 CZ TYR A 15 -0.270 -8.938 0.302 1.00 0.00 C ATOM 193 OH TYR A 15 -0.946 -10.101 0.497 1.00 0.00 O ATOM 0 H TYR A 15 1.059 -2.555 -0.872 1.00 0.00 H new ATOM 0 HA TYR A 15 1.349 -4.271 1.419 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.115 -5.126 -1.390 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.119 -5.611 -0.038 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.351 -6.499 2.057 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.886 -6.921 -2.204 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.033 -8.573 2.412 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.417 -9.009 -1.857 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.219 -10.470 -0.369 1.00 0.00 H new ATOM 203 N TRP A 16 2.772 -1.943 1.389 1.00 0.00 N ATOM 204 CA TRP A 16 3.785 -1.030 2.018 1.00 0.00 C ATOM 205 C TRP A 16 4.180 0.230 1.192 1.00 0.00 C ATOM 206 O TRP A 16 4.950 0.154 0.241 1.00 0.00 O ATOM 207 CB TRP A 16 5.029 -1.820 2.476 1.00 0.00 C ATOM 208 CG TRP A 16 6.072 -1.193 3.355 1.00 0.00 C ATOM 209 CD1 TRP A 16 7.286 -0.786 2.919 1.00 0.00 C ATOM 210 CD2 TRP A 16 6.120 -1.065 4.810 1.00 0.00 C ATOM 211 NE1 TRP A 16 8.085 -0.468 3.997 1.00 0.00 N ATOM 212 CE2 TRP A 16 7.386 -0.524 5.182 1.00 0.00 C ATOM 213 CE3 TRP A 16 5.237 -1.373 5.862 1.00 0.00 C ATOM 214 CZ2 TRP A 16 7.719 -0.213 6.509 1.00 0.00 C ATOM 215 CZ3 TRP A 16 5.566 -1.101 7.204 1.00 0.00 C ATOM 216 CH2 TRP A 16 6.798 -0.505 7.529 1.00 0.00 C ATOM 0 H TRP A 16 1.828 -1.579 1.520 1.00 0.00 H new ATOM 0 HA TRP A 16 3.272 -0.616 2.886 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.668 -2.708 2.995 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.537 -2.162 1.575 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.584 -0.720 1.883 1.00 0.00 H new ATOM 0 HE1 TRP A 16 9.072 -0.222 3.925 1.00 0.00 H new ATOM 0 HE3 TRP A 16 4.285 -1.829 5.635 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.669 0.244 6.743 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.868 -1.352 7.989 1.00 0.00 H new ATOM 0 HH2 TRP A 16 7.035 -0.273 8.557 1.00 0.00 H new ATOM 227 N ASP A 17 3.702 1.426 1.589 1.00 0.00 N ATOM 228 CA ASP A 17 3.944 2.752 0.940 1.00 0.00 C ATOM 229 C ASP A 17 5.286 3.438 1.307 1.00 0.00 C ATOM 230 O ASP A 17 5.547 4.575 0.912 1.00 0.00 O ATOM 231 CB ASP A 17 2.792 3.734 1.300 1.00 0.00 C ATOM 232 CG ASP A 17 1.827 4.039 0.142 1.00 0.00 C ATOM 233 OD1 ASP A 17 2.303 4.344 -0.971 1.00 0.00 O ATOM 234 OD2 ASP A 17 0.603 3.863 0.337 1.00 0.00 O ATOM 0 H ASP A 17 3.105 1.509 2.412 1.00 0.00 H new ATOM 0 HA ASP A 17 3.988 2.531 -0.126 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.222 3.317 2.130 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.226 4.670 1.650 1.00 0.00 H new ATOM 239 N GLN A 18 6.128 2.828 2.146 1.00 0.00 N ATOM 240 CA GLN A 18 7.260 3.547 2.747 1.00 0.00 C ATOM 241 C GLN A 18 8.290 4.020 1.707 1.00 0.00 C ATOM 242 O GLN A 18 8.607 3.324 0.748 1.00 0.00 O ATOM 243 CB GLN A 18 7.941 2.651 3.786 1.00 0.00 C ATOM 244 CG GLN A 18 8.973 3.337 4.695 1.00 0.00 C ATOM 245 CD GLN A 18 8.437 4.605 5.344 1.00 0.00 C ATOM 246 OE1 GLN A 18 8.750 5.714 4.924 1.00 0.00 O ATOM 247 NE2 GLN A 18 7.610 4.508 6.358 1.00 0.00 N ATOM 0 H GLN A 18 6.051 1.849 2.423 1.00 0.00 H new ATOM 0 HA GLN A 18 6.858 4.442 3.222 1.00 0.00 H new ATOM 0 HB2 GLN A 18 7.170 2.208 4.416 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.435 1.832 3.263 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.285 2.640 5.473 1.00 0.00 H new ATOM 0 HG3 GLN A 18 9.860 3.581 4.110 1.00 0.00 H new ATOM 0 HE21 GLN A 18 7.344 3.590 6.713 1.00 0.00 H new ATOM 0 HE22 GLN A 18 7.233 5.351 6.791 1.00 0.00 H new ATOM 256 N HIS A 19 8.934 5.159 1.980 1.00 0.00 N ATOM 257 CA HIS A 19 10.016 5.753 1.172 1.00 0.00 C ATOM 258 C HIS A 19 11.354 4.961 1.170 1.00 0.00 C ATOM 259 O HIS A 19 12.419 5.551 0.999 1.00 0.00 O ATOM 260 CB HIS A 19 10.167 7.241 1.564 1.00 0.00 C ATOM 261 CG HIS A 19 11.077 7.530 2.742 1.00 0.00 C ATOM 262 ND1 HIS A 19 10.790 7.351 4.081 1.00 0.00 N ATOM 263 CD2 HIS A 19 12.379 7.935 2.640 1.00 0.00 C ATOM 264 CE1 HIS A 19 11.911 7.630 4.780 1.00 0.00 C ATOM 265 NE2 HIS A 19 12.891 7.990 3.922 1.00 0.00 N ATOM 0 H HIS A 19 8.710 5.719 2.803 1.00 0.00 H new ATOM 0 HA HIS A 19 9.722 5.687 0.125 1.00 0.00 H new ATOM 0 HB2 HIS A 19 10.541 7.788 0.699 1.00 0.00 H new ATOM 0 HB3 HIS A 19 9.177 7.639 1.789 1.00 0.00 H new ATOM 0 HD1 HIS A 19 9.893 7.061 4.471 1.00 0.00 H new ATOM 0 HD2 HIS A 19 12.908 8.168 1.728 1.00 0.00 H new ATOM 0 HE1 HIS A 19 12.009 7.574 5.854 1.00 0.00 H new ATOM 274 N ALA A 20 11.323 3.651 1.414 1.00 0.00 N ATOM 275 CA ALA A 20 12.468 2.751 1.554 1.00 0.00 C ATOM 276 C ALA A 20 12.295 1.506 0.658 1.00 0.00 C ATOM 277 O ALA A 20 11.160 1.109 0.405 1.00 0.00 O ATOM 278 CB ALA A 20 12.581 2.367 3.036 1.00 0.00 C ATOM 0 H ALA A 20 10.438 3.157 1.527 1.00 0.00 H new ATOM 0 HA ALA A 20 13.385 3.244 1.231 1.00 0.00 H new ATOM 0 HB1 ALA A 20 13.428 1.695 3.174 1.00 0.00 H new ATOM 0 HB2 ALA A 20 12.730 3.266 3.634 1.00 0.00 H new ATOM 0 HB3 ALA A 20 11.666 1.868 3.353 1.00 0.00 H new ATOM 284 N PRO A 21 13.391 0.878 0.185 1.00 0.00 N ATOM 285 CA PRO A 21 13.318 -0.229 -0.775 1.00 0.00 C ATOM 286 C PRO A 21 12.782 -1.531 -0.163 1.00 0.00 C ATOM 287 O PRO A 21 12.216 -2.353 -0.874 1.00 0.00 O ATOM 288 CB PRO A 21 14.752 -0.402 -1.288 1.00 0.00 C ATOM 289 CG PRO A 21 15.608 0.061 -0.108 1.00 0.00 C ATOM 290 CD PRO A 21 14.780 1.201 0.483 1.00 0.00 C ATOM 0 HA PRO A 21 12.611 0.000 -1.573 1.00 0.00 H new ATOM 0 HB2 PRO A 21 14.961 -1.438 -1.554 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.936 0.199 -2.178 1.00 0.00 H new ATOM 0 HG2 PRO A 21 15.768 -0.739 0.614 1.00 0.00 H new ATOM 0 HG3 PRO A 21 16.592 0.401 -0.431 1.00 0.00 H new ATOM 0 HD2 PRO A 21 14.940 1.284 1.558 1.00 0.00 H new ATOM 0 HD3 PRO A 21 15.062 2.158 0.044 1.00 0.00 H new ATOM 298 N LEU A 22 12.961 -1.707 1.147 1.00 0.00 N ATOM 299 CA LEU A 22 12.382 -2.755 1.983 1.00 0.00 C ATOM 300 C LEU A 22 12.396 -2.313 3.455 1.00 0.00 C ATOM 301 O LEU A 22 12.919 -1.236 3.767 1.00 0.00 O ATOM 302 CB LEU A 22 13.083 -4.105 1.722 1.00 0.00 C ATOM 303 CG LEU A 22 14.607 -4.123 1.965 1.00 0.00 C ATOM 304 CD1 LEU A 22 14.967 -4.928 3.211 1.00 0.00 C ATOM 305 CD2 LEU A 22 15.341 -4.722 0.760 1.00 0.00 C ATOM 0 H LEU A 22 13.555 -1.077 1.687 1.00 0.00 H new ATOM 0 HA LEU A 22 11.336 -2.914 1.720 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.623 -4.862 2.357 1.00 0.00 H new ATOM 0 HB3 LEU A 22 12.894 -4.398 0.689 1.00 0.00 H new ATOM 0 HG LEU A 22 14.918 -3.089 2.110 1.00 0.00 H new ATOM 0 HD11 LEU A 22 16.048 -4.919 3.350 1.00 0.00 H new ATOM 0 HD12 LEU A 22 14.485 -4.485 4.082 1.00 0.00 H new ATOM 0 HD13 LEU A 22 14.626 -5.956 3.091 1.00 0.00 H new ATOM 0 HD21 LEU A 22 16.414 -4.725 0.952 1.00 0.00 H new ATOM 0 HD22 LEU A 22 14.999 -5.744 0.597 1.00 0.00 H new ATOM 0 HD23 LEU A 22 15.133 -4.123 -0.127 1.00 0.00 H new ATOM 317 N ALA A 23 11.781 -3.099 4.338 1.00 0.00 N ATOM 318 CA ALA A 23 11.697 -2.818 5.778 1.00 0.00 C ATOM 319 C ALA A 23 11.573 -4.070 6.675 1.00 0.00 C ATOM 320 O ALA A 23 11.532 -3.914 7.894 1.00 0.00 O ATOM 321 CB ALA A 23 10.505 -1.884 6.009 1.00 0.00 C ATOM 0 H ALA A 23 11.317 -3.967 4.071 1.00 0.00 H new ATOM 0 HA ALA A 23 12.640 -2.357 6.071 1.00 0.00 H new ATOM 0 HB1 ALA A 23 10.420 -1.659 7.072 1.00 0.00 H new ATOM 0 HB2 ALA A 23 10.655 -0.958 5.453 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.591 -2.369 5.666 1.00 0.00 H new ATOM 327 N ASP A 24 11.521 -5.256 6.067 1.00 0.00 N ATOM 328 CA ASP A 24 11.445 -6.611 6.632 1.00 0.00 C ATOM 329 C ASP A 24 12.367 -7.498 5.761 1.00 0.00 C ATOM 330 O ASP A 24 13.004 -8.426 6.300 1.00 0.00 O ATOM 331 CB ASP A 24 9.960 -7.069 6.627 1.00 0.00 C ATOM 332 CG ASP A 24 9.541 -8.080 7.718 1.00 0.00 C ATOM 333 OD1 ASP A 24 9.889 -7.869 8.905 1.00 0.00 O ATOM 334 OD2 ASP A 24 8.735 -8.983 7.387 1.00 0.00 O ATOM 335 OXT ASP A 24 12.528 -7.124 4.568 1.00 0.00 O ATOM 0 H ASP A 24 11.532 -5.298 5.048 1.00 0.00 H new ATOM 0 HA ASP A 24 11.781 -6.670 7.667 1.00 0.00 H new ATOM 0 HB2 ASP A 24 9.331 -6.184 6.724 1.00 0.00 H new ATOM 0 HB3 ASP A 24 9.743 -7.509 5.654 1.00 0.00 H new TER 340 ASP A 24