USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 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 :FLIP amide:sc= -0.232 F(o=-0.87,f=-0.23) USER MOD Single : A 9 GLN :FLIP amide:sc= -2.27! C(o=-5!,f=-2.3!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 GLN :FLIP amide:sc= -2.32 F(o=-5.1!,f=-2.3) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -0.421 X(o=-0.42,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.757 -8.978 12.424 1.00 0.00 N ATOM 2 CA GLU A 1 -6.083 -7.660 12.293 1.00 0.00 C ATOM 3 C GLU A 1 -4.712 -7.675 12.961 1.00 0.00 C ATOM 4 O GLU A 1 -4.551 -7.184 14.078 1.00 0.00 O ATOM 5 CB GLU A 1 -6.973 -6.592 12.933 1.00 0.00 C ATOM 6 CG GLU A 1 -6.370 -5.196 12.906 1.00 0.00 C ATOM 7 CD GLU A 1 -6.337 -4.547 14.276 1.00 0.00 C ATOM 8 OE1 GLU A 1 -5.919 -5.220 15.241 1.00 0.00 O ATOM 9 OE2 GLU A 1 -6.730 -3.366 14.383 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.687 -8.940 11.961 1.00 0.00 H new ATOM 0 H2 GLU A 1 -6.175 -9.712 11.972 1.00 0.00 H new ATOM 0 H3 GLU A 1 -6.881 -9.206 13.431 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.931 -7.438 11.237 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -7.932 -6.574 12.416 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -7.174 -6.871 13.967 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -5.356 -5.250 12.509 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -6.946 -4.569 12.225 1.00 0.00 H new ATOM 18 N ALA A 2 -3.728 -8.253 12.277 1.00 0.00 N ATOM 19 CA ALA A 2 -2.380 -8.346 12.813 1.00 0.00 C ATOM 20 C ALA A 2 -1.376 -7.586 11.977 1.00 0.00 C ATOM 21 O ALA A 2 -0.204 -7.481 12.315 1.00 0.00 O ATOM 22 CB ALA A 2 -1.996 -9.790 12.892 1.00 0.00 C ATOM 0 H ALA A 2 -3.843 -8.663 11.350 1.00 0.00 H new ATOM 0 HA ALA A 2 -2.373 -7.892 13.804 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -0.986 -9.877 13.293 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.692 -10.316 13.545 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -2.030 -10.231 11.896 1.00 0.00 H new ATOM 28 N GLU A 3 -1.858 -7.072 10.892 1.00 0.00 N ATOM 29 CA GLU A 3 -1.047 -6.298 9.966 1.00 0.00 C ATOM 30 C GLU A 3 -0.948 -4.868 10.382 1.00 0.00 C ATOM 31 O GLU A 3 -0.211 -4.068 9.814 1.00 0.00 O ATOM 32 CB GLU A 3 -1.666 -6.342 8.623 1.00 0.00 C ATOM 33 CG GLU A 3 -0.717 -6.034 7.477 1.00 0.00 C ATOM 34 CD GLU A 3 -1.290 -6.418 6.126 1.00 0.00 C ATOM 35 OE1 GLU A 3 -2.466 -6.090 5.865 1.00 0.00 O ATOM 36 OE2 GLU A 3 -0.560 -7.046 5.330 1.00 0.00 O ATOM 0 H GLU A 3 -2.833 -7.170 10.608 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.048 -6.733 9.957 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.093 -7.333 8.467 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.491 -5.631 8.595 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.484 -4.969 7.479 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.221 -6.566 7.634 1.00 0.00 H new ATOM 43 N ASP A 4 -1.664 -4.601 11.409 1.00 0.00 N ATOM 44 CA ASP A 4 -1.692 -3.301 12.026 1.00 0.00 C ATOM 45 C ASP A 4 -0.684 -3.349 13.110 1.00 0.00 C ATOM 46 O ASP A 4 -0.465 -2.408 13.873 1.00 0.00 O ATOM 47 CB ASP A 4 -3.065 -3.012 12.596 1.00 0.00 C ATOM 48 CG ASP A 4 -3.203 -1.592 13.109 1.00 0.00 C ATOM 49 OD1 ASP A 4 -2.857 -0.654 12.361 1.00 0.00 O ATOM 50 OD2 ASP A 4 -3.658 -1.418 14.259 1.00 0.00 O ATOM 0 H ASP A 4 -2.266 -5.286 11.865 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.473 -2.512 11.306 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.817 -3.190 11.827 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -3.269 -3.708 13.409 1.00 0.00 H new ATOM 55 N LEU A 5 -0.083 -4.506 13.145 1.00 0.00 N ATOM 56 CA LEU A 5 0.924 -4.803 14.108 1.00 0.00 C ATOM 57 C LEU A 5 2.240 -4.181 13.710 1.00 0.00 C ATOM 58 O LEU A 5 3.091 -3.886 14.549 1.00 0.00 O ATOM 59 CB LEU A 5 1.053 -6.274 14.288 1.00 0.00 C ATOM 60 CG LEU A 5 -0.169 -6.863 14.961 1.00 0.00 C ATOM 61 CD1 LEU A 5 0.104 -8.281 15.281 1.00 0.00 C ATOM 62 CD2 LEU A 5 -0.529 -6.098 16.228 1.00 0.00 C ATOM 0 H LEU A 5 -0.284 -5.270 12.499 1.00 0.00 H new ATOM 0 HA LEU A 5 0.629 -4.373 15.065 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.199 -6.748 13.318 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.938 -6.492 14.885 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.018 -6.787 14.282 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.768 -8.719 15.767 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.320 -8.826 14.362 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.962 -8.344 15.950 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.410 -6.547 16.686 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.305 -6.141 16.928 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.740 -5.058 15.978 1.00 0.00 H new ATOM 74 N GLN A 6 2.397 -3.988 12.405 1.00 0.00 N ATOM 75 CA GLN A 6 3.609 -3.405 11.871 1.00 0.00 C ATOM 76 C GLN A 6 3.348 -2.667 10.565 1.00 0.00 C ATOM 77 O GLN A 6 3.919 -1.604 10.343 1.00 0.00 O ATOM 78 CB GLN A 6 4.664 -4.502 11.727 1.00 0.00 C ATOM 79 CG GLN A 6 5.158 -4.763 10.312 1.00 0.00 C ATOM 80 CD GLN A 6 4.921 -6.195 9.875 1.00 0.00 C ATOM 81 OE1 GLN A 6 3.796 -6.759 10.303 1.00 0.00 O flip ATOM 82 NE2 GLN A 6 5.735 -6.785 9.165 1.00 0.00 N flip ATOM 0 H GLN A 6 1.697 -4.229 11.703 1.00 0.00 H new ATOM 0 HA GLN A 6 3.987 -2.651 12.562 1.00 0.00 H new ATOM 0 HB2 GLN A 6 5.520 -4.240 12.348 1.00 0.00 H new ATOM 0 HB3 GLN A 6 4.253 -5.430 12.125 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.653 -4.087 9.623 1.00 0.00 H new ATOM 0 HG3 GLN A 6 6.223 -4.539 10.254 1.00 0.00 H new ATOM 0 HE21 GLN A 6 6.585 -6.310 8.861 1.00 0.00 H new ATOM 0 HE22 GLN A 6 5.559 -7.749 8.881 1.00 0.00 H new ATOM 91 N VAL A 7 2.501 -3.243 9.709 1.00 0.00 N ATOM 92 CA VAL A 7 2.159 -2.660 8.404 1.00 0.00 C ATOM 93 C VAL A 7 3.393 -2.470 7.514 1.00 0.00 C ATOM 94 O VAL A 7 3.317 -2.661 6.300 1.00 0.00 O ATOM 95 CB VAL A 7 1.378 -1.325 8.517 1.00 0.00 C ATOM 96 CG1 VAL A 7 0.090 -1.519 9.298 1.00 0.00 C ATOM 97 CG2 VAL A 7 2.211 -0.229 9.152 1.00 0.00 C ATOM 0 H VAL A 7 2.031 -4.128 9.899 1.00 0.00 H new ATOM 0 HA VAL A 7 1.498 -3.388 7.933 1.00 0.00 H new ATOM 0 HB VAL A 7 1.136 -1.011 7.502 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -0.441 -0.570 9.365 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.537 -2.251 8.789 1.00 0.00 H new ATOM 0 HG13 VAL A 7 0.323 -1.876 10.301 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.623 0.687 9.210 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.509 -0.534 10.155 1.00 0.00 H new ATOM 0 HG23 VAL A 7 3.100 -0.051 8.547 1.00 0.00 H new ATOM 107 N GLY A 8 4.530 -2.108 8.109 1.00 0.00 N ATOM 108 CA GLY A 8 5.740 -1.923 7.332 1.00 0.00 C ATOM 109 C GLY A 8 6.984 -2.272 8.123 1.00 0.00 C ATOM 110 O GLY A 8 7.767 -3.133 7.721 1.00 0.00 O ATOM 0 H GLY A 8 4.631 -1.941 9.110 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.694 -2.543 6.437 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.802 -0.887 6.999 1.00 0.00 H new ATOM 114 N GLN A 9 7.159 -1.602 9.255 1.00 0.00 N ATOM 115 CA GLN A 9 8.302 -1.835 10.120 1.00 0.00 C ATOM 116 C GLN A 9 7.875 -1.848 11.585 1.00 0.00 C ATOM 117 O GLN A 9 8.449 -2.566 12.405 1.00 0.00 O ATOM 118 CB GLN A 9 9.371 -0.769 9.897 1.00 0.00 C ATOM 119 CG GLN A 9 9.605 -0.444 8.431 1.00 0.00 C ATOM 120 CD GLN A 9 10.234 0.917 8.240 1.00 0.00 C ATOM 121 OE1 GLN A 9 9.630 1.931 8.844 1.00 0.00 O flip ATOM 122 NE2 GLN A 9 11.248 1.058 7.557 1.00 0.00 N flip ATOM 0 H GLN A 9 6.516 -0.887 9.595 1.00 0.00 H new ATOM 0 HA GLN A 9 8.722 -2.809 9.870 1.00 0.00 H new ATOM 0 HB2 GLN A 9 9.080 0.141 10.421 1.00 0.00 H new ATOM 0 HB3 GLN A 9 10.308 -1.107 10.340 1.00 0.00 H new ATOM 0 HG2 GLN A 9 10.249 -1.205 7.991 1.00 0.00 H new ATOM 0 HG3 GLN A 9 8.656 -0.482 7.896 1.00 0.00 H new ATOM 0 HE21 GLN A 9 11.679 0.248 7.111 1.00 0.00 H new ATOM 0 HE22 GLN A 9 11.658 1.984 7.437 1.00 0.00 H new ATOM 131 N VAL A 10 6.863 -1.048 11.903 1.00 0.00 N ATOM 132 CA VAL A 10 6.349 -0.957 13.262 1.00 0.00 C ATOM 133 C VAL A 10 4.919 -0.420 13.261 1.00 0.00 C ATOM 134 O VAL A 10 4.044 -0.949 13.946 1.00 0.00 O ATOM 135 CB VAL A 10 7.245 -0.057 14.149 1.00 0.00 C ATOM 136 CG1 VAL A 10 7.749 1.151 13.369 1.00 0.00 C ATOM 137 CG2 VAL A 10 6.502 0.391 15.400 1.00 0.00 C ATOM 0 H VAL A 10 6.381 -0.450 11.232 1.00 0.00 H new ATOM 0 HA VAL A 10 6.354 -1.964 13.680 1.00 0.00 H new ATOM 0 HB VAL A 10 8.107 -0.650 14.457 1.00 0.00 H new ATOM 0 HG11 VAL A 10 8.375 1.766 14.015 1.00 0.00 H new ATOM 0 HG12 VAL A 10 8.333 0.813 12.513 1.00 0.00 H new ATOM 0 HG13 VAL A 10 6.900 1.739 13.020 1.00 0.00 H new ATOM 0 HG21 VAL A 10 7.154 1.021 16.004 1.00 0.00 H new ATOM 0 HG22 VAL A 10 5.615 0.956 15.114 1.00 0.00 H new ATOM 0 HG23 VAL A 10 6.204 -0.483 15.979 1.00 0.00 H new ATOM 147 N GLU A 11 4.694 0.640 12.492 1.00 0.00 N ATOM 148 CA GLU A 11 3.409 1.264 12.388 1.00 0.00 C ATOM 149 C GLU A 11 3.469 2.188 11.200 1.00 0.00 C ATOM 150 O GLU A 11 2.578 2.199 10.354 1.00 0.00 O ATOM 151 CB GLU A 11 3.098 2.048 13.634 1.00 0.00 C ATOM 152 CG GLU A 11 3.168 3.486 13.307 1.00 0.00 C ATOM 153 CD GLU A 11 2.648 4.398 14.400 1.00 0.00 C ATOM 154 OE1 GLU A 11 1.500 4.195 14.848 1.00 0.00 O ATOM 155 OE2 GLU A 11 3.389 5.318 14.808 1.00 0.00 O ATOM 0 H GLU A 11 5.415 1.084 11.923 1.00 0.00 H new ATOM 0 HA GLU A 11 2.626 0.515 12.268 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.106 1.791 14.006 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.808 1.803 14.424 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.204 3.748 13.093 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.598 3.668 12.396 1.00 0.00 H new ATOM 162 N LEU A 12 4.572 2.938 11.131 1.00 0.00 N ATOM 163 CA LEU A 12 4.799 3.826 10.048 1.00 0.00 C ATOM 164 C LEU A 12 3.585 4.682 9.727 1.00 0.00 C ATOM 165 O LEU A 12 3.410 5.780 10.256 1.00 0.00 O ATOM 166 CB LEU A 12 5.150 2.955 8.892 1.00 0.00 C ATOM 167 CG LEU A 12 6.599 2.694 8.757 1.00 0.00 C ATOM 168 CD1 LEU A 12 6.764 1.400 8.008 1.00 0.00 C ATOM 169 CD2 LEU A 12 7.204 3.862 8.019 1.00 0.00 C ATOM 0 H LEU A 12 5.313 2.929 11.832 1.00 0.00 H new ATOM 0 HA LEU A 12 5.590 4.534 10.293 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.627 2.004 8.994 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.788 3.421 7.976 1.00 0.00 H new ATOM 0 HG LEU A 12 7.103 2.597 9.719 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.825 1.179 7.892 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.285 0.594 8.564 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.302 1.487 7.025 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.276 3.702 7.901 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.740 3.951 7.037 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.034 4.778 8.585 1.00 0.00 H new ATOM 181 N GLY A 13 2.757 4.150 8.852 1.00 0.00 N ATOM 182 CA GLY A 13 1.553 4.832 8.438 1.00 0.00 C ATOM 183 C GLY A 13 0.556 4.991 9.567 1.00 0.00 C ATOM 184 O GLY A 13 -0.393 5.768 9.461 1.00 0.00 O ATOM 0 H GLY A 13 2.899 3.241 8.412 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.813 5.816 8.047 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.088 4.278 7.623 1.00 0.00 H new ATOM 188 N GLY A 14 0.769 4.253 10.651 1.00 0.00 N ATOM 189 CA GLY A 14 -0.129 4.330 11.789 1.00 0.00 C ATOM 190 C GLY A 14 -1.557 3.982 11.417 1.00 0.00 C ATOM 191 O GLY A 14 -1.794 3.048 10.652 1.00 0.00 O ATOM 0 H GLY A 14 1.547 3.603 10.762 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.217 3.652 12.569 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.099 5.337 12.206 1.00 0.00 H new ATOM 195 N GLY A 15 -2.511 4.730 11.961 1.00 0.00 N ATOM 196 CA GLY A 15 -3.906 4.473 11.668 1.00 0.00 C ATOM 197 C GLY A 15 -4.477 5.411 10.617 1.00 0.00 C ATOM 198 O GLY A 15 -4.228 5.229 9.425 1.00 0.00 O ATOM 0 H GLY A 15 -2.342 5.508 12.598 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.016 3.444 11.326 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.487 4.568 12.585 1.00 0.00 H new ATOM 202 N PRO A 16 -5.275 6.417 11.025 1.00 0.00 N ATOM 203 CA PRO A 16 -5.901 7.358 10.106 1.00 0.00 C ATOM 204 C PRO A 16 -5.097 8.617 9.852 1.00 0.00 C ATOM 205 O PRO A 16 -4.523 8.814 8.782 1.00 0.00 O ATOM 206 CB PRO A 16 -7.223 7.682 10.811 1.00 0.00 C ATOM 207 CG PRO A 16 -7.009 7.374 12.268 1.00 0.00 C ATOM 208 CD PRO A 16 -5.662 6.701 12.409 1.00 0.00 C ATOM 0 HA PRO A 16 -6.007 6.930 9.109 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.493 8.729 10.670 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.038 7.085 10.403 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -7.042 8.289 12.860 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.801 6.724 12.641 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.939 7.350 12.903 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.729 5.789 13.002 1.00 0.00 H new ATOM 216 N GLY A 17 -5.076 9.445 10.850 1.00 0.00 N ATOM 217 CA GLY A 17 -4.358 10.708 10.792 1.00 0.00 C ATOM 218 C GLY A 17 -2.946 10.545 11.291 1.00 0.00 C ATOM 219 O GLY A 17 -2.415 11.395 12.006 1.00 0.00 O ATOM 0 H GLY A 17 -5.553 9.276 11.736 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.346 11.077 9.767 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.877 11.454 11.393 1.00 0.00 H new ATOM 223 N ALA A 18 -2.359 9.422 10.925 1.00 0.00 N ATOM 224 CA ALA A 18 -1.037 9.069 11.321 1.00 0.00 C ATOM 225 C ALA A 18 -0.024 9.395 10.242 1.00 0.00 C ATOM 226 O ALA A 18 0.373 10.545 10.053 1.00 0.00 O ATOM 227 CB ALA A 18 -1.046 7.599 11.698 1.00 0.00 C ATOM 0 H ALA A 18 -2.809 8.725 10.332 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.728 9.658 12.185 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.045 7.296 12.007 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.744 7.438 12.520 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.356 7.005 10.838 1.00 0.00 H new ATOM 233 N GLY A 19 0.378 8.370 9.556 1.00 0.00 N ATOM 234 CA GLY A 19 1.350 8.502 8.486 1.00 0.00 C ATOM 235 C GLY A 19 0.714 8.457 7.110 1.00 0.00 C ATOM 236 O GLY A 19 0.770 9.433 6.362 1.00 0.00 O ATOM 0 H GLY A 19 0.050 7.417 9.712 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.888 9.443 8.603 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.086 7.702 8.568 1.00 0.00 H new ATOM 240 N SER A 20 0.109 7.322 6.774 1.00 0.00 N ATOM 241 CA SER A 20 -0.538 7.155 5.478 1.00 0.00 C ATOM 242 C SER A 20 0.478 7.263 4.344 1.00 0.00 C ATOM 243 O SER A 20 0.951 8.354 4.025 1.00 0.00 O ATOM 244 CB SER A 20 -1.639 8.202 5.293 1.00 0.00 C ATOM 245 OG SER A 20 -2.503 8.235 6.415 1.00 0.00 O ATOM 0 H SER A 20 0.053 6.504 7.381 1.00 0.00 H new ATOM 0 HA SER A 20 -0.984 6.161 5.449 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.190 9.184 5.146 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.213 7.976 4.394 1.00 0.00 H new ATOM 0 HG SER A 20 -3.197 8.913 6.274 1.00 0.00 H new ATOM 251 N LEU A 21 0.808 6.125 3.740 1.00 0.00 N ATOM 252 CA LEU A 21 1.766 6.092 2.641 1.00 0.00 C ATOM 253 C LEU A 21 1.340 5.080 1.578 1.00 0.00 C ATOM 254 O LEU A 21 1.690 3.903 1.647 1.00 0.00 O ATOM 255 CB LEU A 21 3.163 5.746 3.163 1.00 0.00 C ATOM 256 CG LEU A 21 3.509 6.316 4.541 1.00 0.00 C ATOM 257 CD1 LEU A 21 4.555 5.452 5.227 1.00 0.00 C ATOM 258 CD2 LEU A 21 3.999 7.751 4.417 1.00 0.00 C ATOM 0 H LEU A 21 0.426 5.214 3.994 1.00 0.00 H new ATOM 0 HA LEU A 21 1.792 7.082 2.185 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.259 4.661 3.203 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.900 6.105 2.445 1.00 0.00 H new ATOM 0 HG LEU A 21 2.606 6.313 5.152 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.789 5.872 6.205 1.00 0.00 H new ATOM 0 HD12 LEU A 21 4.168 4.440 5.349 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.459 5.423 4.619 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.240 8.140 5.406 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.890 7.778 3.789 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.219 8.364 3.966 1.00 0.00 H new ATOM 270 N GLN A 22 0.565 5.552 0.605 1.00 0.00 N ATOM 271 CA GLN A 22 0.065 4.692 -0.473 1.00 0.00 C ATOM 272 C GLN A 22 0.957 4.727 -1.718 1.00 0.00 C ATOM 273 O GLN A 22 1.609 3.733 -2.034 1.00 0.00 O ATOM 274 CB GLN A 22 -1.381 5.052 -0.853 1.00 0.00 C ATOM 275 CG GLN A 22 -1.975 6.193 -0.040 1.00 0.00 C ATOM 276 CD GLN A 22 -2.140 5.830 1.422 1.00 0.00 C ATOM 277 OE1 GLN A 22 -1.418 6.525 2.292 1.00 0.00 O flip ATOM 278 NE2 GLN A 22 -2.910 4.933 1.768 1.00 0.00 N flip ATOM 0 H GLN A 22 0.267 6.525 0.538 1.00 0.00 H new ATOM 0 HA GLN A 22 0.086 3.675 -0.081 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -1.411 5.320 -1.909 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -2.008 4.169 -0.730 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.333 7.070 -0.125 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -2.945 6.467 -0.456 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -3.447 4.423 1.067 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.011 4.700 2.756 1.00 0.00 H new ATOM 287 N PRO A 23 1.010 5.859 -2.451 1.00 0.00 N ATOM 288 CA PRO A 23 1.839 5.962 -3.651 1.00 0.00 C ATOM 289 C PRO A 23 3.294 6.013 -3.316 1.00 0.00 C ATOM 290 O PRO A 23 4.169 5.543 -4.042 1.00 0.00 O ATOM 291 CB PRO A 23 1.399 7.275 -4.266 1.00 0.00 C ATOM 292 CG PRO A 23 0.879 8.086 -3.150 1.00 0.00 C ATOM 293 CD PRO A 23 0.293 7.119 -2.178 1.00 0.00 C ATOM 0 HA PRO A 23 1.718 5.104 -4.312 1.00 0.00 H new ATOM 0 HB2 PRO A 23 2.233 7.776 -4.758 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.632 7.115 -5.024 1.00 0.00 H new ATOM 0 HG2 PRO A 23 1.675 8.670 -2.688 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.126 8.793 -3.499 1.00 0.00 H new ATOM 0 HD2 PRO A 23 0.441 7.448 -1.149 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -0.781 7.007 -2.325 1.00 0.00 H new ATOM 301 N LEU A 24 3.494 6.593 -2.192 1.00 0.00 N ATOM 302 CA LEU A 24 4.811 6.772 -1.620 1.00 0.00 C ATOM 303 C LEU A 24 5.173 5.556 -0.769 1.00 0.00 C ATOM 304 O LEU A 24 5.394 4.471 -1.308 1.00 0.00 O ATOM 305 CB LEU A 24 4.867 8.070 -0.804 1.00 0.00 C ATOM 306 CG LEU A 24 3.612 8.386 0.018 1.00 0.00 C ATOM 307 CD1 LEU A 24 3.990 8.812 1.430 1.00 0.00 C ATOM 308 CD2 LEU A 24 2.786 9.469 -0.660 1.00 0.00 C ATOM 0 H LEU A 24 2.742 6.972 -1.617 1.00 0.00 H new ATOM 0 HA LEU A 24 5.546 6.857 -2.421 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.720 8.017 -0.127 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.052 8.900 -1.486 1.00 0.00 H new ATOM 0 HG LEU A 24 3.008 7.481 0.081 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.086 9.032 1.998 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.538 8.007 1.919 1.00 0.00 H new ATOM 0 HD13 LEU A 24 4.617 9.703 1.386 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.900 9.679 -0.061 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.383 10.376 -0.755 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.483 9.129 -1.650 1.00 0.00 H new ATOM 320 N ALA A 25 5.207 5.715 0.552 1.00 0.00 N ATOM 321 CA ALA A 25 5.516 4.602 1.438 1.00 0.00 C ATOM 322 C ALA A 25 6.906 4.039 1.172 1.00 0.00 C ATOM 323 O ALA A 25 7.286 3.809 0.025 1.00 0.00 O ATOM 324 CB ALA A 25 4.465 3.510 1.269 1.00 0.00 C ATOM 0 H ALA A 25 5.025 6.599 1.028 1.00 0.00 H new ATOM 0 HA ALA A 25 5.503 4.970 2.464 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.696 2.677 1.932 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.482 3.910 1.518 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.465 3.162 0.236 1.00 0.00 H new ATOM 330 N LEU A 26 7.655 3.788 2.242 1.00 0.00 N ATOM 331 CA LEU A 26 8.988 3.216 2.109 1.00 0.00 C ATOM 332 C LEU A 26 8.906 1.694 2.099 1.00 0.00 C ATOM 333 O LEU A 26 9.912 0.995 2.213 1.00 0.00 O ATOM 334 CB LEU A 26 9.903 3.699 3.236 1.00 0.00 C ATOM 335 CG LEU A 26 11.325 4.065 2.804 1.00 0.00 C ATOM 336 CD1 LEU A 26 11.805 5.308 3.539 1.00 0.00 C ATOM 337 CD2 LEU A 26 12.274 2.900 3.050 1.00 0.00 C ATOM 0 H LEU A 26 7.364 3.970 3.202 1.00 0.00 H new ATOM 0 HA LEU A 26 9.415 3.550 1.163 1.00 0.00 H new ATOM 0 HB2 LEU A 26 9.447 4.570 3.706 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.960 2.920 3.996 1.00 0.00 H new ATOM 0 HG LEU A 26 11.314 4.281 1.736 1.00 0.00 H new ATOM 0 HD11 LEU A 26 12.818 5.552 3.218 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.142 6.143 3.313 1.00 0.00 H new ATOM 0 HD13 LEU A 26 11.800 5.121 4.613 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.280 3.178 2.737 1.00 0.00 H new ATOM 0 HD22 LEU A 26 12.279 2.653 4.112 1.00 0.00 H new ATOM 0 HD23 LEU A 26 11.943 2.034 2.478 1.00 0.00 H new ATOM 349 N GLU A 27 7.686 1.205 1.948 1.00 0.00 N ATOM 350 CA GLU A 27 7.404 -0.215 1.900 1.00 0.00 C ATOM 351 C GLU A 27 7.755 -0.792 0.537 1.00 0.00 C ATOM 352 O GLU A 27 8.918 -0.816 0.137 1.00 0.00 O ATOM 353 CB GLU A 27 5.937 -0.460 2.270 1.00 0.00 C ATOM 354 CG GLU A 27 5.592 -1.928 2.470 1.00 0.00 C ATOM 355 CD GLU A 27 4.268 -2.307 1.836 1.00 0.00 C ATOM 356 OE1 GLU A 27 3.214 -2.005 2.434 1.00 0.00 O ATOM 357 OE2 GLU A 27 4.285 -2.909 0.741 1.00 0.00 O ATOM 0 H GLU A 27 6.857 1.791 1.855 1.00 0.00 H new ATOM 0 HA GLU A 27 8.028 -0.732 2.629 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.707 0.086 3.185 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.301 -0.050 1.486 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.384 -2.545 2.045 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.556 -2.147 3.537 1.00 0.00 H new ATOM 364 N GLY A 28 6.747 -1.264 -0.156 1.00 0.00 N ATOM 365 CA GLY A 28 6.946 -1.857 -1.463 1.00 0.00 C ATOM 366 C GLY A 28 7.864 -3.055 -1.389 1.00 0.00 C ATOM 367 O GLY A 28 8.628 -3.326 -2.316 1.00 0.00 O ATOM 0 H GLY A 28 5.778 -1.250 0.161 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.984 -2.158 -1.878 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.367 -1.115 -2.141 1.00 0.00 H new ATOM 371 N SER A 29 7.799 -3.760 -0.264 1.00 0.00 N ATOM 372 CA SER A 29 8.638 -4.930 -0.030 1.00 0.00 C ATOM 373 C SER A 29 10.060 -4.505 0.315 1.00 0.00 C ATOM 374 O SER A 29 10.993 -5.299 0.216 1.00 0.00 O ATOM 375 CB SER A 29 8.643 -5.852 -1.253 1.00 0.00 C ATOM 376 OG SER A 29 8.622 -7.215 -0.864 1.00 0.00 O ATOM 0 H SER A 29 7.168 -3.539 0.506 1.00 0.00 H new ATOM 0 HA SER A 29 8.222 -5.481 0.813 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.777 -5.636 -1.879 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.529 -5.656 -1.856 1.00 0.00 H new ATOM 0 HG SER A 29 8.624 -7.783 -1.663 1.00 0.00 H new ATOM 382 N LEU A 30 10.207 -3.228 0.680 1.00 0.00 N ATOM 383 CA LEU A 30 11.502 -2.635 1.009 1.00 0.00 C ATOM 384 C LEU A 30 12.118 -2.166 -0.275 1.00 0.00 C ATOM 385 O LEU A 30 13.301 -2.351 -0.557 1.00 0.00 O ATOM 386 CB LEU A 30 12.417 -3.603 1.761 1.00 0.00 C ATOM 387 CG LEU A 30 11.989 -3.853 3.203 1.00 0.00 C ATOM 388 CD1 LEU A 30 11.959 -2.540 3.967 1.00 0.00 C ATOM 389 CD2 LEU A 30 10.622 -4.516 3.237 1.00 0.00 C ATOM 0 H LEU A 30 9.426 -2.576 0.755 1.00 0.00 H new ATOM 0 HA LEU A 30 11.360 -1.796 1.691 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.442 -4.554 1.228 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.433 -3.208 1.756 1.00 0.00 H new ATOM 0 HG LEU A 30 12.709 -4.520 3.677 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.653 -2.725 4.997 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.953 -2.092 3.959 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.250 -1.860 3.494 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.327 -4.689 4.272 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.891 -3.867 2.755 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.666 -5.468 2.708 1.00 0.00 H new ATOM 401 N GLN A 31 11.240 -1.560 -1.044 1.00 0.00 N ATOM 402 CA GLN A 31 11.548 -1.021 -2.340 1.00 0.00 C ATOM 403 C GLN A 31 12.259 -2.048 -3.218 1.00 0.00 C ATOM 404 O GLN A 31 12.342 -3.223 -2.804 1.00 0.00 O ATOM 405 CB GLN A 31 12.387 0.251 -2.215 1.00 0.00 C ATOM 406 CG GLN A 31 11.559 1.525 -2.180 1.00 0.00 C ATOM 407 CD GLN A 31 11.100 1.962 -3.557 1.00 0.00 C ATOM 408 OE1 GLN A 31 11.746 2.783 -4.207 1.00 0.00 O ATOM 409 NE2 GLN A 31 9.979 1.411 -4.009 1.00 0.00 N ATOM 410 OXT GLN A 31 12.725 -1.667 -4.314 1.00 0.00 O ATOM 0 H GLN A 31 10.266 -1.428 -0.772 1.00 0.00 H new ATOM 0 HA GLN A 31 10.604 -0.766 -2.822 1.00 0.00 H new ATOM 0 HB2 GLN A 31 12.987 0.193 -1.307 1.00 0.00 H new ATOM 0 HB3 GLN A 31 13.082 0.302 -3.053 1.00 0.00 H new ATOM 0 HG2 GLN A 31 10.688 1.370 -1.543 1.00 0.00 H new ATOM 0 HG3 GLN A 31 12.147 2.323 -1.727 1.00 0.00 H new ATOM 0 HE21 GLN A 31 9.476 0.734 -3.435 1.00 0.00 H new ATOM 0 HE22 GLN A 31 9.621 1.665 -4.930 1.00 0.00 H new TER 419 GLN A 31