USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 206 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -3.13! C(o=-3.1!,f=-5.3!) USER MOD Single : A 9 GLN : amide:sc= -0.678 X(o=-0.68,f=-0.24) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 GLN :FLIP amide:sc= -3.27 F(o=-6.8!,f=-3.3) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -1.9 X(o=-1.9,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -0.385 11.923 -9.530 1.00 0.00 N ATOM 2 CA GLU A 1 -1.033 11.369 -8.312 1.00 0.00 C ATOM 3 C GLU A 1 -1.505 12.483 -7.383 1.00 0.00 C ATOM 4 O GLU A 1 -0.886 12.750 -6.353 1.00 0.00 O ATOM 5 CB GLU A 1 -0.027 10.470 -7.592 1.00 0.00 C ATOM 6 CG GLU A 1 0.239 9.157 -8.311 1.00 0.00 C ATOM 7 CD GLU A 1 1.506 9.194 -9.142 1.00 0.00 C ATOM 8 OE1 GLU A 1 2.475 9.858 -8.720 1.00 0.00 O ATOM 9 OE2 GLU A 1 1.529 8.560 -10.219 1.00 0.00 O ATOM 0 H1 GLU A 1 -0.074 11.143 -10.143 1.00 0.00 H new ATOM 0 H2 GLU A 1 -1.065 12.518 -10.045 1.00 0.00 H new ATOM 0 H3 GLU A 1 0.438 12.496 -9.255 1.00 0.00 H new ATOM 0 HA GLU A 1 -1.911 10.792 -8.604 1.00 0.00 H new ATOM 0 HB2 GLU A 1 0.913 11.009 -7.478 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -0.396 10.257 -6.589 1.00 0.00 H new ATOM 0 HG2 GLU A 1 0.313 8.354 -7.578 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -0.608 8.922 -8.956 1.00 0.00 H new ATOM 18 N ALA A 2 -2.603 13.133 -7.758 1.00 0.00 N ATOM 19 CA ALA A 2 -3.161 14.219 -6.968 1.00 0.00 C ATOM 20 C ALA A 2 -3.887 13.720 -5.737 1.00 0.00 C ATOM 21 O ALA A 2 -4.321 14.491 -4.881 1.00 0.00 O ATOM 22 CB ALA A 2 -4.100 15.014 -7.821 1.00 0.00 C ATOM 0 H ALA A 2 -3.124 12.923 -8.609 1.00 0.00 H new ATOM 0 HA ALA A 2 -2.335 14.842 -6.625 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -4.522 15.830 -7.234 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -3.559 15.423 -8.674 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -4.904 14.369 -8.176 1.00 0.00 H new ATOM 28 N GLU A 3 -4.009 12.431 -5.670 1.00 0.00 N ATOM 29 CA GLU A 3 -4.670 11.770 -4.559 1.00 0.00 C ATOM 30 C GLU A 3 -3.784 11.692 -3.355 1.00 0.00 C ATOM 31 O GLU A 3 -4.215 11.411 -2.239 1.00 0.00 O ATOM 32 CB GLU A 3 -5.039 10.379 -4.949 1.00 0.00 C ATOM 33 CG GLU A 3 -6.081 10.289 -6.050 1.00 0.00 C ATOM 34 CD GLU A 3 -6.607 8.881 -6.241 1.00 0.00 C ATOM 35 OE1 GLU A 3 -5.853 8.030 -6.761 1.00 0.00 O ATOM 36 OE2 GLU A 3 -7.773 8.626 -5.871 1.00 0.00 O ATOM 0 H GLU A 3 -3.655 11.793 -6.383 1.00 0.00 H new ATOM 0 HA GLU A 3 -5.555 12.356 -4.313 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.140 9.856 -5.274 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -5.412 9.855 -4.069 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.912 10.954 -5.814 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -5.647 10.641 -6.986 1.00 0.00 H new ATOM 43 N ASP A 4 -2.562 11.991 -3.614 1.00 0.00 N ATOM 44 CA ASP A 4 -1.532 12.031 -2.608 1.00 0.00 C ATOM 45 C ASP A 4 -1.309 13.465 -2.306 1.00 0.00 C ATOM 46 O ASP A 4 -0.477 13.860 -1.489 1.00 0.00 O ATOM 47 CB ASP A 4 -0.259 11.397 -3.127 1.00 0.00 C ATOM 48 CG ASP A 4 0.794 11.223 -2.050 1.00 0.00 C ATOM 49 OD1 ASP A 4 0.496 10.571 -1.028 1.00 0.00 O ATOM 50 OD2 ASP A 4 1.917 11.740 -2.229 1.00 0.00 O ATOM 0 H ASP A 4 -2.230 12.222 -4.550 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.826 11.477 -1.717 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.493 10.424 -3.560 1.00 0.00 H new ATOM 0 HB3 ASP A 4 0.147 12.013 -3.929 1.00 0.00 H new ATOM 55 N LEU A 5 -2.099 14.229 -3.006 1.00 0.00 N ATOM 56 CA LEU A 5 -2.072 15.652 -2.886 1.00 0.00 C ATOM 57 C LEU A 5 -2.977 16.092 -1.757 1.00 0.00 C ATOM 58 O LEU A 5 -2.782 17.146 -1.151 1.00 0.00 O ATOM 59 CB LEU A 5 -2.440 16.336 -4.183 1.00 0.00 C ATOM 60 CG LEU A 5 -1.369 17.296 -4.709 1.00 0.00 C ATOM 61 CD1 LEU A 5 -0.022 17.097 -4.021 1.00 0.00 C ATOM 62 CD2 LEU A 5 -1.205 17.104 -6.190 1.00 0.00 C ATOM 0 H LEU A 5 -2.781 13.877 -3.678 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.050 15.952 -2.654 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.635 15.576 -4.940 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.369 16.888 -4.039 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.704 18.310 -4.490 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.703 17.801 -4.429 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.131 17.269 -2.950 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.326 16.078 -4.191 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.443 17.788 -6.563 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.902 16.077 -6.392 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.152 17.308 -6.690 1.00 0.00 H new ATOM 74 N GLN A 6 -3.973 15.260 -1.484 1.00 0.00 N ATOM 75 CA GLN A 6 -4.929 15.534 -0.432 1.00 0.00 C ATOM 76 C GLN A 6 -5.289 14.270 0.331 1.00 0.00 C ATOM 77 O GLN A 6 -5.432 14.307 1.550 1.00 0.00 O ATOM 78 CB GLN A 6 -6.191 16.156 -1.017 1.00 0.00 C ATOM 79 CG GLN A 6 -5.942 17.121 -2.169 1.00 0.00 C ATOM 80 CD GLN A 6 -6.199 16.499 -3.529 1.00 0.00 C ATOM 81 OE1 GLN A 6 -5.496 16.784 -4.498 1.00 0.00 O ATOM 82 NE2 GLN A 6 -7.212 15.646 -3.609 1.00 0.00 N ATOM 0 H GLN A 6 -4.136 14.385 -1.983 1.00 0.00 H new ATOM 0 HA GLN A 6 -4.466 16.234 0.263 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -6.848 15.358 -1.363 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -6.722 16.684 -0.225 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -6.582 17.995 -2.048 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.911 17.472 -2.125 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -7.770 15.438 -2.781 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.433 15.199 -4.499 1.00 0.00 H new ATOM 91 N VAL A 7 -5.459 13.167 -0.400 1.00 0.00 N ATOM 92 CA VAL A 7 -5.826 11.871 0.175 1.00 0.00 C ATOM 93 C VAL A 7 -7.162 11.918 0.924 1.00 0.00 C ATOM 94 O VAL A 7 -7.802 10.883 1.108 1.00 0.00 O ATOM 95 CB VAL A 7 -4.719 11.283 1.086 1.00 0.00 C ATOM 96 CG1 VAL A 7 -3.442 11.089 0.298 1.00 0.00 C ATOM 97 CG2 VAL A 7 -4.444 12.160 2.287 1.00 0.00 C ATOM 0 H VAL A 7 -5.345 13.147 -1.413 1.00 0.00 H new ATOM 0 HA VAL A 7 -5.942 11.202 -0.678 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.079 10.321 1.450 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.672 10.675 0.949 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.625 10.403 -0.529 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.108 12.049 -0.095 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -3.661 11.708 2.896 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.119 13.145 1.952 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.353 12.260 2.880 1.00 0.00 H new ATOM 107 N GLY A 8 -7.598 13.110 1.338 1.00 0.00 N ATOM 108 CA GLY A 8 -8.868 13.221 2.031 1.00 0.00 C ATOM 109 C GLY A 8 -9.058 14.574 2.687 1.00 0.00 C ATOM 110 O GLY A 8 -10.155 15.131 2.674 1.00 0.00 O ATOM 0 H GLY A 8 -7.098 13.989 1.206 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -9.680 13.047 1.325 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.933 12.441 2.790 1.00 0.00 H new ATOM 114 N GLN A 9 -7.984 15.103 3.254 1.00 0.00 N ATOM 115 CA GLN A 9 -8.023 16.395 3.909 1.00 0.00 C ATOM 116 C GLN A 9 -6.738 17.167 3.649 1.00 0.00 C ATOM 117 O GLN A 9 -6.077 17.635 4.575 1.00 0.00 O ATOM 118 CB GLN A 9 -8.266 16.238 5.409 1.00 0.00 C ATOM 119 CG GLN A 9 -9.255 15.133 5.738 1.00 0.00 C ATOM 120 CD GLN A 9 -9.705 15.149 7.188 1.00 0.00 C ATOM 121 OE1 GLN A 9 -10.845 14.803 7.497 1.00 0.00 O ATOM 122 NE2 GLN A 9 -8.813 15.551 8.090 1.00 0.00 N ATOM 0 H GLN A 9 -7.070 14.651 3.272 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.854 16.963 3.490 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -7.318 16.029 5.905 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -8.636 17.181 5.812 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -10.127 15.230 5.092 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -8.800 14.168 5.516 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.878 15.830 7.793 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -9.064 15.580 9.078 1.00 0.00 H new ATOM 131 N VAL A 10 -6.404 17.281 2.364 1.00 0.00 N ATOM 132 CA VAL A 10 -5.218 17.994 1.879 1.00 0.00 C ATOM 133 C VAL A 10 -3.923 17.366 2.365 1.00 0.00 C ATOM 134 O VAL A 10 -2.860 17.621 1.798 1.00 0.00 O ATOM 135 CB VAL A 10 -5.227 19.509 2.249 1.00 0.00 C ATOM 136 CG1 VAL A 10 -6.370 19.852 3.186 1.00 0.00 C ATOM 137 CG2 VAL A 10 -3.902 19.939 2.869 1.00 0.00 C ATOM 0 H VAL A 10 -6.961 16.872 1.613 1.00 0.00 H new ATOM 0 HA VAL A 10 -5.264 17.906 0.794 1.00 0.00 H new ATOM 0 HB VAL A 10 -5.371 20.057 1.318 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -6.342 20.916 3.420 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -7.319 19.611 2.706 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -6.272 19.275 4.106 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.943 21.000 3.115 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.721 19.363 3.776 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.094 19.762 2.159 1.00 0.00 H new ATOM 147 N GLU A 11 -3.993 16.571 3.417 1.00 0.00 N ATOM 148 CA GLU A 11 -2.802 15.963 3.951 1.00 0.00 C ATOM 149 C GLU A 11 -3.168 14.929 4.978 1.00 0.00 C ATOM 150 O GLU A 11 -2.536 13.877 5.067 1.00 0.00 O ATOM 151 CB GLU A 11 -1.929 17.016 4.582 1.00 0.00 C ATOM 152 CG GLU A 11 -2.125 16.992 6.049 1.00 0.00 C ATOM 153 CD GLU A 11 -1.345 18.056 6.795 1.00 0.00 C ATOM 154 OE1 GLU A 11 -0.098 17.990 6.792 1.00 0.00 O ATOM 155 OE2 GLU A 11 -1.982 18.955 7.383 1.00 0.00 O ATOM 0 H GLU A 11 -4.855 16.337 3.910 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.257 15.482 3.139 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.882 16.832 4.339 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.180 18.000 4.185 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.186 17.116 6.265 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.835 16.012 6.428 1.00 0.00 H new ATOM 162 N LEU A 12 -4.207 15.223 5.760 1.00 0.00 N ATOM 163 CA LEU A 12 -4.641 14.311 6.755 1.00 0.00 C ATOM 164 C LEU A 12 -3.514 13.915 7.698 1.00 0.00 C ATOM 165 O LEU A 12 -3.261 14.572 8.708 1.00 0.00 O ATOM 166 CB LEU A 12 -5.158 13.124 6.028 1.00 0.00 C ATOM 167 CG LEU A 12 -6.597 13.196 5.738 1.00 0.00 C ATOM 168 CD1 LEU A 12 -6.873 12.299 4.562 1.00 0.00 C ATOM 169 CD2 LEU A 12 -7.337 12.751 6.976 1.00 0.00 C ATOM 0 H LEU A 12 -4.745 16.088 5.705 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.407 14.768 7.382 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.612 13.015 5.091 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.959 12.230 6.619 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.925 14.204 5.485 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.936 12.331 4.322 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.296 12.639 3.702 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.587 11.277 4.809 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.411 12.793 6.793 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.051 11.729 7.223 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.085 13.409 7.807 1.00 0.00 H new ATOM 181 N GLY A 13 -2.848 12.830 7.347 1.00 0.00 N ATOM 182 CA GLY A 13 -1.754 12.330 8.142 1.00 0.00 C ATOM 183 C GLY A 13 -0.418 12.889 7.702 1.00 0.00 C ATOM 184 O GLY A 13 0.375 13.345 8.525 1.00 0.00 O ATOM 0 H GLY A 13 -3.051 12.280 6.512 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.924 12.583 9.189 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.729 11.242 8.077 1.00 0.00 H new ATOM 188 N GLY A 14 -0.173 12.855 6.396 1.00 0.00 N ATOM 189 CA GLY A 14 1.078 13.366 5.858 1.00 0.00 C ATOM 190 C GLY A 14 2.296 12.805 6.569 1.00 0.00 C ATOM 191 O GLY A 14 3.141 13.558 7.053 1.00 0.00 O ATOM 0 H GLY A 14 -0.818 12.483 5.699 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.138 13.123 4.797 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.085 14.453 5.937 1.00 0.00 H new ATOM 195 N GLY A 15 2.386 11.479 6.633 1.00 0.00 N ATOM 196 CA GLY A 15 3.513 10.844 7.291 1.00 0.00 C ATOM 197 C GLY A 15 3.201 9.428 7.741 1.00 0.00 C ATOM 198 O GLY A 15 3.873 8.483 7.328 1.00 0.00 O ATOM 0 H GLY A 15 1.699 10.835 6.241 1.00 0.00 H new ATOM 0 HA2 GLY A 15 4.364 10.826 6.610 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.808 11.440 8.155 1.00 0.00 H new ATOM 202 N PRO A 16 2.179 9.248 8.596 1.00 0.00 N ATOM 203 CA PRO A 16 1.797 7.926 9.092 1.00 0.00 C ATOM 204 C PRO A 16 1.139 7.085 8.035 1.00 0.00 C ATOM 205 O PRO A 16 1.566 5.978 7.707 1.00 0.00 O ATOM 206 CB PRO A 16 0.814 8.225 10.224 1.00 0.00 C ATOM 207 CG PRO A 16 0.299 9.603 9.972 1.00 0.00 C ATOM 208 CD PRO A 16 1.328 10.322 9.138 1.00 0.00 C ATOM 0 HA PRO A 16 2.667 7.353 9.413 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -0.000 7.501 10.234 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.307 8.165 11.194 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -0.659 9.566 9.453 1.00 0.00 H new ATOM 0 HG3 PRO A 16 0.132 10.128 10.912 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.860 10.898 8.340 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.908 11.022 9.739 1.00 0.00 H new ATOM 216 N GLY A 17 0.111 7.659 7.514 1.00 0.00 N ATOM 217 CA GLY A 17 -0.667 7.040 6.457 1.00 0.00 C ATOM 218 C GLY A 17 -0.143 7.418 5.087 1.00 0.00 C ATOM 219 O GLY A 17 -0.806 7.206 4.072 1.00 0.00 O ATOM 0 H GLY A 17 -0.229 8.577 7.800 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.641 5.956 6.571 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.710 7.345 6.545 1.00 0.00 H new ATOM 223 N ALA A 18 1.055 7.995 5.073 1.00 0.00 N ATOM 224 CA ALA A 18 1.701 8.432 3.858 1.00 0.00 C ATOM 225 C ALA A 18 2.347 7.293 3.109 1.00 0.00 C ATOM 226 O ALA A 18 2.899 7.449 2.019 1.00 0.00 O ATOM 227 CB ALA A 18 2.722 9.475 4.209 1.00 0.00 C ATOM 0 H ALA A 18 1.602 8.170 5.916 1.00 0.00 H new ATOM 0 HA ALA A 18 0.943 8.848 3.194 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.220 9.816 3.302 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.229 10.319 4.692 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.459 9.048 4.889 1.00 0.00 H new ATOM 233 N GLY A 19 2.257 6.164 3.726 1.00 0.00 N ATOM 234 CA GLY A 19 2.811 4.935 3.186 1.00 0.00 C ATOM 235 C GLY A 19 2.309 4.627 1.787 1.00 0.00 C ATOM 236 O GLY A 19 2.935 3.864 1.051 1.00 0.00 O ATOM 0 H GLY A 19 1.796 6.050 4.629 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.898 5.009 3.169 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.559 4.107 3.848 1.00 0.00 H new ATOM 240 N SER A 20 1.174 5.215 1.418 1.00 0.00 N ATOM 241 CA SER A 20 0.595 4.993 0.098 1.00 0.00 C ATOM 242 C SER A 20 1.294 5.851 -0.955 1.00 0.00 C ATOM 243 O SER A 20 0.667 6.689 -1.605 1.00 0.00 O ATOM 244 CB SER A 20 -0.903 5.304 0.118 1.00 0.00 C ATOM 245 OG SER A 20 -1.604 4.500 -0.816 1.00 0.00 O ATOM 0 H SER A 20 0.639 5.847 2.013 1.00 0.00 H new ATOM 0 HA SER A 20 0.737 3.944 -0.164 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.300 5.134 1.119 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.062 6.357 -0.113 1.00 0.00 H new ATOM 0 HG SER A 20 -2.559 4.717 -0.782 1.00 0.00 H new ATOM 251 N LEU A 21 2.595 5.635 -1.121 1.00 0.00 N ATOM 252 CA LEU A 21 3.377 6.386 -2.097 1.00 0.00 C ATOM 253 C LEU A 21 3.857 5.474 -3.224 1.00 0.00 C ATOM 254 O LEU A 21 3.429 4.325 -3.328 1.00 0.00 O ATOM 255 CB LEU A 21 4.566 7.071 -1.416 1.00 0.00 C ATOM 256 CG LEU A 21 4.410 8.579 -1.195 1.00 0.00 C ATOM 257 CD1 LEU A 21 4.561 9.330 -2.509 1.00 0.00 C ATOM 258 CD2 LEU A 21 3.066 8.890 -0.548 1.00 0.00 C ATOM 0 H LEU A 21 3.130 4.946 -0.592 1.00 0.00 H new ATOM 0 HA LEU A 21 2.737 7.154 -2.531 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.736 6.594 -0.451 1.00 0.00 H new ATOM 0 HB3 LEU A 21 5.458 6.898 -2.018 1.00 0.00 H new ATOM 0 HG LEU A 21 5.198 8.911 -0.519 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.447 10.399 -2.332 1.00 0.00 H new ATOM 0 HD12 LEU A 21 5.548 9.135 -2.928 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.796 8.995 -3.210 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.974 9.966 -0.399 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.261 8.543 -1.196 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.000 8.384 0.415 1.00 0.00 H new ATOM 270 N GLN A 22 4.728 6.000 -4.081 1.00 0.00 N ATOM 271 CA GLN A 22 5.237 5.228 -5.219 1.00 0.00 C ATOM 272 C GLN A 22 6.688 4.769 -5.047 1.00 0.00 C ATOM 273 O GLN A 22 6.936 3.575 -4.878 1.00 0.00 O ATOM 274 CB GLN A 22 5.078 6.004 -6.537 1.00 0.00 C ATOM 275 CG GLN A 22 4.502 7.404 -6.380 1.00 0.00 C ATOM 276 CD GLN A 22 3.016 7.390 -6.077 1.00 0.00 C ATOM 277 OE1 GLN A 22 2.660 7.733 -4.846 1.00 0.00 O flip ATOM 278 NE2 GLN A 22 2.198 7.076 -6.942 1.00 0.00 N flip ATOM 0 H GLN A 22 5.096 6.949 -4.014 1.00 0.00 H new ATOM 0 HA GLN A 22 4.625 4.327 -5.258 1.00 0.00 H new ATOM 0 HB2 GLN A 22 6.052 6.078 -7.020 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.433 5.432 -7.205 1.00 0.00 H new ATOM 0 HG2 GLN A 22 5.028 7.922 -5.578 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.678 7.970 -7.295 1.00 0.00 H new ATOM 0 HE21 GLN A 22 2.517 6.819 -7.876 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.201 7.073 -6.724 1.00 0.00 H new ATOM 287 N PRO A 23 7.676 5.682 -5.100 1.00 0.00 N ATOM 288 CA PRO A 23 9.080 5.303 -4.960 1.00 0.00 C ATOM 289 C PRO A 23 9.429 4.924 -3.559 1.00 0.00 C ATOM 290 O PRO A 23 10.265 4.064 -3.283 1.00 0.00 O ATOM 291 CB PRO A 23 9.822 6.563 -5.359 1.00 0.00 C ATOM 292 CG PRO A 23 8.894 7.679 -5.094 1.00 0.00 C ATOM 293 CD PRO A 23 7.522 7.136 -5.299 1.00 0.00 C ATOM 0 HA PRO A 23 9.328 4.430 -5.564 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.741 6.674 -4.784 1.00 0.00 H new ATOM 0 HB3 PRO A 23 10.106 6.533 -6.411 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.016 8.054 -4.078 1.00 0.00 H new ATOM 0 HG3 PRO A 23 9.087 8.514 -5.768 1.00 0.00 H new ATOM 0 HD2 PRO A 23 6.814 7.563 -4.588 1.00 0.00 H new ATOM 0 HD3 PRO A 23 7.148 7.364 -6.297 1.00 0.00 H new ATOM 301 N LEU A 24 8.751 5.593 -2.707 1.00 0.00 N ATOM 302 CA LEU A 24 8.895 5.411 -1.270 1.00 0.00 C ATOM 303 C LEU A 24 7.812 4.478 -0.736 1.00 0.00 C ATOM 304 O LEU A 24 7.998 3.262 -0.694 1.00 0.00 O ATOM 305 CB LEU A 24 8.884 6.754 -0.512 1.00 0.00 C ATOM 306 CG LEU A 24 8.477 7.989 -1.324 1.00 0.00 C ATOM 307 CD1 LEU A 24 7.661 8.943 -0.465 1.00 0.00 C ATOM 308 CD2 LEU A 24 9.711 8.692 -1.870 1.00 0.00 C ATOM 0 H LEU A 24 8.063 6.300 -2.967 1.00 0.00 H new ATOM 0 HA LEU A 24 9.868 4.952 -1.096 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.205 6.663 0.336 1.00 0.00 H new ATOM 0 HB3 LEU A 24 9.881 6.925 -0.105 1.00 0.00 H new ATOM 0 HG LEU A 24 7.861 7.665 -2.163 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.380 9.815 -1.056 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.762 8.437 -0.113 1.00 0.00 H new ATOM 0 HD13 LEU A 24 8.256 9.262 0.391 1.00 0.00 H new ATOM 0 HD21 LEU A 24 9.407 9.567 -2.444 1.00 0.00 H new ATOM 0 HD22 LEU A 24 10.348 9.005 -1.042 1.00 0.00 H new ATOM 0 HD23 LEU A 24 10.264 8.009 -2.515 1.00 0.00 H new ATOM 320 N ALA A 25 6.677 5.046 -0.339 1.00 0.00 N ATOM 321 CA ALA A 25 5.567 4.254 0.179 1.00 0.00 C ATOM 322 C ALA A 25 5.925 3.546 1.483 1.00 0.00 C ATOM 323 O ALA A 25 5.153 2.715 1.964 1.00 0.00 O ATOM 324 CB ALA A 25 5.131 3.236 -0.866 1.00 0.00 C ATOM 0 H ALA A 25 6.502 6.051 -0.366 1.00 0.00 H new ATOM 0 HA ALA A 25 4.745 4.937 0.396 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.302 2.646 -0.476 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.813 3.756 -1.770 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.966 2.576 -1.102 1.00 0.00 H new ATOM 330 N LEU A 26 7.094 3.859 2.053 1.00 0.00 N ATOM 331 CA LEU A 26 7.530 3.220 3.295 1.00 0.00 C ATOM 332 C LEU A 26 7.225 1.725 3.251 1.00 0.00 C ATOM 333 O LEU A 26 6.905 1.108 4.267 1.00 0.00 O ATOM 334 CB LEU A 26 6.839 3.864 4.500 1.00 0.00 C ATOM 335 CG LEU A 26 7.629 4.989 5.174 1.00 0.00 C ATOM 336 CD1 LEU A 26 8.944 4.461 5.724 1.00 0.00 C ATOM 337 CD2 LEU A 26 7.876 6.127 4.195 1.00 0.00 C ATOM 0 H LEU A 26 7.748 4.545 1.677 1.00 0.00 H new ATOM 0 HA LEU A 26 8.606 3.358 3.398 1.00 0.00 H new ATOM 0 HB2 LEU A 26 5.875 4.259 4.179 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.635 3.090 5.240 1.00 0.00 H new ATOM 0 HG LEU A 26 7.040 5.374 6.006 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.492 5.274 6.199 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.744 3.680 6.458 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.540 4.049 4.909 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.439 6.918 4.691 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.445 5.756 3.342 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.921 6.523 3.849 1.00 0.00 H new ATOM 349 N GLU A 27 7.304 1.165 2.049 1.00 0.00 N ATOM 350 CA GLU A 27 7.017 -0.239 1.828 1.00 0.00 C ATOM 351 C GLU A 27 7.486 -0.670 0.440 1.00 0.00 C ATOM 352 O GLU A 27 8.595 -0.335 0.021 1.00 0.00 O ATOM 353 CB GLU A 27 5.523 -0.489 2.025 1.00 0.00 C ATOM 354 CG GLU A 27 5.188 -1.919 2.425 1.00 0.00 C ATOM 355 CD GLU A 27 4.855 -2.050 3.898 1.00 0.00 C ATOM 356 OE1 GLU A 27 5.788 -1.980 4.725 1.00 0.00 O ATOM 357 OE2 GLU A 27 3.662 -2.222 4.224 1.00 0.00 O ATOM 0 H GLU A 27 7.568 1.674 1.205 1.00 0.00 H new ATOM 0 HA GLU A 27 7.563 -0.842 2.553 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.148 0.190 2.791 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.998 -0.248 1.100 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.343 -2.269 1.833 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.033 -2.566 2.188 1.00 0.00 H new ATOM 364 N GLY A 28 6.655 -1.422 -0.255 1.00 0.00 N ATOM 365 CA GLY A 28 7.013 -1.901 -1.576 1.00 0.00 C ATOM 366 C GLY A 28 7.997 -3.047 -1.500 1.00 0.00 C ATOM 367 O GLY A 28 8.823 -3.234 -2.394 1.00 0.00 O ATOM 0 H GLY A 28 5.733 -1.713 0.070 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.115 -2.225 -2.103 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.446 -1.086 -2.155 1.00 0.00 H new ATOM 371 N SER A 29 7.910 -3.809 -0.413 1.00 0.00 N ATOM 372 CA SER A 29 8.798 -4.944 -0.184 1.00 0.00 C ATOM 373 C SER A 29 10.179 -4.474 0.257 1.00 0.00 C ATOM 374 O SER A 29 11.139 -5.243 0.241 1.00 0.00 O ATOM 375 CB SER A 29 8.910 -5.812 -1.442 1.00 0.00 C ATOM 376 OG SER A 29 8.893 -7.191 -1.113 1.00 0.00 O ATOM 0 H SER A 29 7.227 -3.658 0.329 1.00 0.00 H new ATOM 0 HA SER A 29 8.368 -5.547 0.615 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.086 -5.586 -2.118 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.832 -5.573 -1.972 1.00 0.00 H new ATOM 0 HG SER A 29 8.964 -7.724 -1.932 1.00 0.00 H new ATOM 382 N LEU A 30 10.266 -3.193 0.610 1.00 0.00 N ATOM 383 CA LEU A 30 11.517 -2.562 1.024 1.00 0.00 C ATOM 384 C LEU A 30 12.236 -2.141 -0.222 1.00 0.00 C ATOM 385 O LEU A 30 13.444 -2.307 -0.389 1.00 0.00 O ATOM 386 CB LEU A 30 12.371 -3.481 1.898 1.00 0.00 C ATOM 387 CG LEU A 30 11.802 -3.692 3.297 1.00 0.00 C ATOM 388 CD1 LEU A 30 11.645 -2.353 3.999 1.00 0.00 C ATOM 389 CD2 LEU A 30 10.461 -4.404 3.218 1.00 0.00 C ATOM 0 H LEU A 30 9.466 -2.560 0.617 1.00 0.00 H new ATOM 0 HA LEU A 30 11.307 -1.695 1.650 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.471 -4.448 1.405 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.373 -3.061 1.982 1.00 0.00 H new ATOM 0 HG LEU A 30 12.492 -4.313 3.869 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.238 -2.511 4.998 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.617 -1.866 4.076 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.967 -1.720 3.427 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.066 -4.548 4.224 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.763 -3.802 2.637 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.591 -5.373 2.737 1.00 0.00 H new ATOM 401 N GLN A 31 11.416 -1.598 -1.095 1.00 0.00 N ATOM 402 CA GLN A 31 11.824 -1.117 -2.386 1.00 0.00 C ATOM 403 C GLN A 31 12.628 -2.169 -3.146 1.00 0.00 C ATOM 404 O GLN A 31 12.046 -2.839 -4.024 1.00 0.00 O ATOM 405 CB GLN A 31 12.622 0.182 -2.258 1.00 0.00 C ATOM 406 CG GLN A 31 11.777 1.434 -2.425 1.00 0.00 C ATOM 407 CD GLN A 31 11.095 1.500 -3.778 1.00 0.00 C ATOM 408 OE1 GLN A 31 11.717 1.846 -4.782 1.00 0.00 O ATOM 409 NE2 GLN A 31 9.810 1.169 -3.810 1.00 0.00 N ATOM 410 OXT GLN A 31 13.834 -2.314 -2.855 1.00 0.00 O ATOM 0 H GLN A 31 10.419 -1.478 -0.916 1.00 0.00 H new ATOM 0 HA GLN A 31 10.920 -0.910 -2.959 1.00 0.00 H new ATOM 0 HB2 GLN A 31 13.105 0.207 -1.281 1.00 0.00 H new ATOM 0 HB3 GLN A 31 13.415 0.187 -3.006 1.00 0.00 H new ATOM 0 HG2 GLN A 31 11.022 1.466 -1.640 1.00 0.00 H new ATOM 0 HG3 GLN A 31 12.408 2.314 -2.297 1.00 0.00 H new ATOM 0 HE21 GLN A 31 9.334 0.888 -2.953 1.00 0.00 H new ATOM 0 HE22 GLN A 31 9.298 1.196 -4.692 1.00 0.00 H new TER 419 GLN A 31