USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=4 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+ -127:sc= 0.0934 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= -7.5! C(o=-7.5!,f=-11!) USER MOD Single : A 20 SER OG : rot -18:sc= 2.01 USER MOD Single : A 22 GLN :FLIP amide:sc= 0 F(o=-1.5,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -0.205 X(o=-0.21,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 7.178 -7.042 14.602 1.00 0.00 N ATOM 2 CA GLU A 1 7.102 -6.002 13.544 1.00 0.00 C ATOM 3 C GLU A 1 7.625 -4.661 14.052 1.00 0.00 C ATOM 4 O GLU A 1 7.894 -4.501 15.243 1.00 0.00 O ATOM 5 CB GLU A 1 5.644 -5.865 13.100 1.00 0.00 C ATOM 6 CG GLU A 1 5.488 -5.432 11.651 1.00 0.00 C ATOM 7 CD GLU A 1 4.090 -5.679 11.118 1.00 0.00 C ATOM 8 OE1 GLU A 1 3.212 -4.816 11.328 1.00 0.00 O ATOM 9 OE2 GLU A 1 3.874 -6.736 10.489 1.00 0.00 O ATOM 0 H1 GLU A 1 7.688 -7.872 14.237 1.00 0.00 H new ATOM 0 H2 GLU A 1 7.682 -6.661 15.428 1.00 0.00 H new ATOM 0 H3 GLU A 1 6.217 -7.323 14.883 1.00 0.00 H new ATOM 0 HA GLU A 1 7.726 -6.301 12.702 1.00 0.00 H new ATOM 0 HB2 GLU A 1 5.138 -6.820 13.242 1.00 0.00 H new ATOM 0 HB3 GLU A 1 5.143 -5.141 13.743 1.00 0.00 H new ATOM 0 HG2 GLU A 1 5.724 -4.371 11.565 1.00 0.00 H new ATOM 0 HG3 GLU A 1 6.208 -5.970 11.035 1.00 0.00 H new ATOM 18 N ALA A 2 7.762 -3.700 13.143 1.00 0.00 N ATOM 19 CA ALA A 2 8.253 -2.368 13.508 1.00 0.00 C ATOM 20 C ALA A 2 8.256 -1.398 12.344 1.00 0.00 C ATOM 21 O ALA A 2 8.487 -0.200 12.502 1.00 0.00 O ATOM 22 CB ALA A 2 9.641 -2.465 14.078 1.00 0.00 C ATOM 0 H ALA A 2 7.542 -3.814 12.153 1.00 0.00 H new ATOM 0 HA ALA A 2 7.562 -1.978 14.255 1.00 0.00 H new ATOM 0 HB1 ALA A 2 9.995 -1.469 14.345 1.00 0.00 H new ATOM 0 HB2 ALA A 2 9.626 -3.096 14.967 1.00 0.00 H new ATOM 0 HB3 ALA A 2 10.310 -2.900 13.335 1.00 0.00 H new ATOM 28 N GLU A 3 7.998 -1.927 11.190 1.00 0.00 N ATOM 29 CA GLU A 3 7.951 -1.139 9.972 1.00 0.00 C ATOM 30 C GLU A 3 6.650 -0.408 9.841 1.00 0.00 C ATOM 31 O GLU A 3 6.484 0.502 9.033 1.00 0.00 O ATOM 32 CB GLU A 3 8.093 -2.033 8.788 1.00 0.00 C ATOM 33 CG GLU A 3 9.439 -2.729 8.681 1.00 0.00 C ATOM 34 CD GLU A 3 9.366 -4.026 7.899 1.00 0.00 C ATOM 35 OE1 GLU A 3 9.038 -5.068 8.505 1.00 0.00 O ATOM 36 OE2 GLU A 3 9.637 -4.000 6.680 1.00 0.00 O ATOM 0 H GLU A 3 7.812 -2.920 11.052 1.00 0.00 H new ATOM 0 HA GLU A 3 8.767 -0.418 10.019 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.309 -2.789 8.824 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.929 -1.446 7.884 1.00 0.00 H new ATOM 0 HG2 GLU A 3 10.153 -2.059 8.201 1.00 0.00 H new ATOM 0 HG3 GLU A 3 9.818 -2.934 9.682 1.00 0.00 H new ATOM 43 N ASP A 4 5.766 -0.809 10.685 1.00 0.00 N ATOM 44 CA ASP A 4 4.452 -0.227 10.781 1.00 0.00 C ATOM 45 C ASP A 4 4.476 0.651 11.976 1.00 0.00 C ATOM 46 O ASP A 4 3.497 1.287 12.366 1.00 0.00 O ATOM 47 CB ASP A 4 3.406 -1.309 10.945 1.00 0.00 C ATOM 48 CG ASP A 4 3.067 -2.002 9.639 1.00 0.00 C ATOM 49 OD1 ASP A 4 2.249 -1.453 8.871 1.00 0.00 O ATOM 50 OD2 ASP A 4 3.620 -3.092 9.385 1.00 0.00 O ATOM 0 H ASP A 4 5.929 -1.567 11.348 1.00 0.00 H new ATOM 0 HA ASP A 4 4.200 0.333 9.880 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.764 -2.049 11.661 1.00 0.00 H new ATOM 0 HB3 ASP A 4 2.500 -0.872 11.365 1.00 0.00 H new ATOM 55 N LEU A 5 5.650 0.656 12.539 1.00 0.00 N ATOM 56 CA LEU A 5 5.926 1.431 13.708 1.00 0.00 C ATOM 57 C LEU A 5 6.284 2.842 13.307 1.00 0.00 C ATOM 58 O LEU A 5 5.975 3.810 13.999 1.00 0.00 O ATOM 59 CB LEU A 5 7.015 0.808 14.551 1.00 0.00 C ATOM 60 CG LEU A 5 6.618 0.576 16.010 1.00 0.00 C ATOM 61 CD1 LEU A 5 5.106 0.613 16.209 1.00 0.00 C ATOM 62 CD2 LEU A 5 7.148 -0.752 16.467 1.00 0.00 C ATOM 0 H LEU A 5 6.446 0.118 12.196 1.00 0.00 H new ATOM 0 HA LEU A 5 5.028 1.454 14.325 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.303 -0.145 14.108 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.895 1.451 14.523 1.00 0.00 H new ATOM 0 HG LEU A 5 7.049 1.384 16.601 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.873 0.443 17.260 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.723 1.587 15.905 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.640 -0.165 15.604 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.866 -0.918 17.507 1.00 0.00 H new ATOM 0 HD22 LEU A 5 6.729 -1.544 15.846 1.00 0.00 H new ATOM 0 HD23 LEU A 5 8.235 -0.759 16.381 1.00 0.00 H new ATOM 74 N GLN A 6 6.942 2.934 12.161 1.00 0.00 N ATOM 75 CA GLN A 6 7.366 4.200 11.607 1.00 0.00 C ATOM 76 C GLN A 6 7.869 3.985 10.209 1.00 0.00 C ATOM 77 O GLN A 6 9.069 3.904 9.950 1.00 0.00 O ATOM 78 CB GLN A 6 8.432 4.862 12.443 1.00 0.00 C ATOM 79 CG GLN A 6 8.936 4.007 13.566 1.00 0.00 C ATOM 80 CD GLN A 6 10.345 3.525 13.339 1.00 0.00 C ATOM 81 OE1 GLN A 6 11.285 3.946 14.012 1.00 0.00 O ATOM 82 NE2 GLN A 6 10.489 2.628 12.374 1.00 0.00 N ATOM 0 H GLN A 6 7.195 2.127 11.591 1.00 0.00 H new ATOM 0 HA GLN A 6 6.504 4.867 11.600 1.00 0.00 H new ATOM 0 HB2 GLN A 6 9.270 5.132 11.800 1.00 0.00 H new ATOM 0 HB3 GLN A 6 8.034 5.789 12.855 1.00 0.00 H new ATOM 0 HG2 GLN A 6 8.895 4.574 14.496 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.277 3.147 13.687 1.00 0.00 H new ATOM 0 HE21 GLN A 6 9.676 2.312 11.846 1.00 0.00 H new ATOM 0 HE22 GLN A 6 11.413 2.253 12.160 1.00 0.00 H new ATOM 91 N VAL A 7 6.920 3.860 9.329 1.00 0.00 N ATOM 92 CA VAL A 7 7.188 3.610 7.939 1.00 0.00 C ATOM 93 C VAL A 7 8.103 4.679 7.354 1.00 0.00 C ATOM 94 O VAL A 7 8.998 4.365 6.569 1.00 0.00 O ATOM 95 CB VAL A 7 5.887 3.517 7.125 1.00 0.00 C ATOM 96 CG1 VAL A 7 5.236 2.165 7.349 1.00 0.00 C ATOM 97 CG2 VAL A 7 4.928 4.627 7.508 1.00 0.00 C ATOM 0 H VAL A 7 5.928 3.929 9.556 1.00 0.00 H new ATOM 0 HA VAL A 7 7.698 2.649 7.876 1.00 0.00 H new ATOM 0 HB VAL A 7 6.132 3.629 6.069 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.315 2.104 6.770 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.917 1.376 7.031 1.00 0.00 H new ATOM 0 HG13 VAL A 7 5.008 2.042 8.408 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.016 4.539 6.918 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.684 4.548 8.567 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.394 5.593 7.314 1.00 0.00 H new ATOM 107 N GLY A 8 7.916 5.937 7.759 1.00 0.00 N ATOM 108 CA GLY A 8 8.786 6.980 7.270 1.00 0.00 C ATOM 109 C GLY A 8 8.216 7.747 6.098 1.00 0.00 C ATOM 110 O GLY A 8 8.968 8.318 5.308 1.00 0.00 O ATOM 0 H GLY A 8 7.189 6.242 8.406 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.995 7.677 8.082 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.738 6.539 6.976 1.00 0.00 H new ATOM 114 N GLN A 9 6.892 7.804 5.995 1.00 0.00 N ATOM 115 CA GLN A 9 6.271 8.561 4.924 1.00 0.00 C ATOM 116 C GLN A 9 6.352 10.036 5.292 1.00 0.00 C ATOM 117 O GLN A 9 6.410 10.917 4.434 1.00 0.00 O ATOM 118 CB GLN A 9 4.822 8.112 4.690 1.00 0.00 C ATOM 119 CG GLN A 9 3.791 8.889 5.486 1.00 0.00 C ATOM 120 CD GLN A 9 2.444 8.198 5.521 1.00 0.00 C ATOM 121 OE1 GLN A 9 1.792 8.132 6.563 1.00 0.00 O ATOM 122 NE2 GLN A 9 2.020 7.678 4.376 1.00 0.00 N ATOM 0 H GLN A 9 6.241 7.342 6.630 1.00 0.00 H new ATOM 0 HA GLN A 9 6.796 8.385 3.985 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.592 8.207 3.629 1.00 0.00 H new ATOM 0 HB3 GLN A 9 4.737 7.055 4.941 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.152 9.026 6.505 1.00 0.00 H new ATOM 0 HG3 GLN A 9 3.675 9.882 5.052 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.594 7.757 3.537 1.00 0.00 H new ATOM 0 HE22 GLN A 9 1.120 7.200 4.335 1.00 0.00 H new ATOM 131 N VAL A 10 6.397 10.268 6.602 1.00 0.00 N ATOM 132 CA VAL A 10 6.519 11.593 7.167 1.00 0.00 C ATOM 133 C VAL A 10 7.002 11.477 8.614 1.00 0.00 C ATOM 134 O VAL A 10 7.980 12.116 9.002 1.00 0.00 O ATOM 135 CB VAL A 10 5.193 12.396 7.102 1.00 0.00 C ATOM 136 CG1 VAL A 10 3.994 11.532 7.460 1.00 0.00 C ATOM 137 CG2 VAL A 10 5.256 13.620 8.005 1.00 0.00 C ATOM 0 H VAL A 10 6.349 9.527 7.302 1.00 0.00 H new ATOM 0 HA VAL A 10 7.244 12.146 6.570 1.00 0.00 H new ATOM 0 HB VAL A 10 5.066 12.729 6.072 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.085 12.130 7.403 1.00 0.00 H new ATOM 0 HG12 VAL A 10 3.925 10.698 6.761 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.112 11.147 8.473 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.315 14.167 7.943 1.00 0.00 H new ATOM 0 HG22 VAL A 10 5.425 13.304 9.035 1.00 0.00 H new ATOM 0 HG23 VAL A 10 6.073 14.266 7.685 1.00 0.00 H new ATOM 147 N GLU A 11 6.309 10.654 9.408 1.00 0.00 N ATOM 148 CA GLU A 11 6.657 10.451 10.800 1.00 0.00 C ATOM 149 C GLU A 11 5.633 9.522 11.424 1.00 0.00 C ATOM 150 O GLU A 11 5.959 8.672 12.248 1.00 0.00 O ATOM 151 CB GLU A 11 6.654 11.765 11.536 1.00 0.00 C ATOM 152 CG GLU A 11 5.319 11.955 12.137 1.00 0.00 C ATOM 153 CD GLU A 11 5.183 13.219 12.964 1.00 0.00 C ATOM 154 OE1 GLU A 11 6.121 13.535 13.724 1.00 0.00 O ATOM 155 OE2 GLU A 11 4.135 13.891 12.854 1.00 0.00 O ATOM 0 H GLU A 11 5.499 10.118 9.098 1.00 0.00 H new ATOM 0 HA GLU A 11 7.654 10.016 10.866 1.00 0.00 H new ATOM 0 HB2 GLU A 11 7.423 11.769 12.309 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.883 12.583 10.854 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.574 11.973 11.341 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.091 11.096 12.768 1.00 0.00 H new ATOM 162 N LEU A 12 4.382 9.731 10.985 1.00 0.00 N ATOM 163 CA LEU A 12 3.209 8.994 11.404 1.00 0.00 C ATOM 164 C LEU A 12 3.402 8.241 12.701 1.00 0.00 C ATOM 165 O LEU A 12 2.720 8.478 13.699 1.00 0.00 O ATOM 166 CB LEU A 12 2.859 8.056 10.294 1.00 0.00 C ATOM 167 CG LEU A 12 4.019 7.274 9.746 1.00 0.00 C ATOM 168 CD1 LEU A 12 3.977 5.852 10.261 1.00 0.00 C ATOM 169 CD2 LEU A 12 3.981 7.320 8.255 1.00 0.00 C ATOM 0 H LEU A 12 4.165 10.453 10.298 1.00 0.00 H new ATOM 0 HA LEU A 12 2.403 9.700 11.604 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.103 7.357 10.652 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.407 8.627 9.483 1.00 0.00 H new ATOM 0 HG LEU A 12 4.958 7.716 10.080 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.822 5.294 9.858 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.032 5.858 11.350 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.047 5.379 9.947 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.821 6.754 7.852 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.047 6.884 7.901 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.048 8.355 7.921 1.00 0.00 H new ATOM 181 N GLY A 13 4.350 7.345 12.660 1.00 0.00 N ATOM 182 CA GLY A 13 4.685 6.534 13.815 1.00 0.00 C ATOM 183 C GLY A 13 3.637 5.479 14.154 1.00 0.00 C ATOM 184 O GLY A 13 3.906 4.567 14.933 1.00 0.00 O ATOM 0 H GLY A 13 4.914 7.151 11.832 1.00 0.00 H new ATOM 0 HA2 GLY A 13 5.639 6.039 13.635 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.822 7.186 14.677 1.00 0.00 H new ATOM 188 N GLY A 14 2.444 5.598 13.579 1.00 0.00 N ATOM 189 CA GLY A 14 1.392 4.636 13.849 1.00 0.00 C ATOM 190 C GLY A 14 1.165 3.690 12.685 1.00 0.00 C ATOM 191 O GLY A 14 2.111 3.298 12.004 1.00 0.00 O ATOM 0 H GLY A 14 2.188 6.343 12.931 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.649 4.060 14.738 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.466 5.166 14.070 1.00 0.00 H new ATOM 195 N GLY A 15 -0.093 3.325 12.455 1.00 0.00 N ATOM 196 CA GLY A 15 -0.410 2.423 11.364 1.00 0.00 C ATOM 197 C GLY A 15 -1.814 2.627 10.825 1.00 0.00 C ATOM 198 O GLY A 15 -1.987 3.119 9.709 1.00 0.00 O ATOM 0 H GLY A 15 -0.895 3.637 13.003 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.309 2.568 10.558 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.302 1.394 11.706 1.00 0.00 H new ATOM 202 N PRO A 16 -2.847 2.253 11.599 1.00 0.00 N ATOM 203 CA PRO A 16 -4.244 2.399 11.181 1.00 0.00 C ATOM 204 C PRO A 16 -4.652 3.839 11.050 1.00 0.00 C ATOM 205 O PRO A 16 -5.137 4.300 10.016 1.00 0.00 O ATOM 206 CB PRO A 16 -5.044 1.723 12.302 1.00 0.00 C ATOM 207 CG PRO A 16 -4.048 0.944 13.095 1.00 0.00 C ATOM 208 CD PRO A 16 -2.735 1.655 12.936 1.00 0.00 C ATOM 0 HA PRO A 16 -4.413 1.957 10.199 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.548 2.463 12.924 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.816 1.071 11.894 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.339 0.895 14.144 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.981 -0.082 12.734 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.589 2.412 13.707 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.892 0.967 13.002 1.00 0.00 H new ATOM 216 N GLY A 17 -4.422 4.519 12.120 1.00 0.00 N ATOM 217 CA GLY A 17 -4.719 5.936 12.214 1.00 0.00 C ATOM 218 C GLY A 17 -3.508 6.764 11.856 1.00 0.00 C ATOM 219 O GLY A 17 -3.225 7.784 12.483 1.00 0.00 O ATOM 0 H GLY A 17 -4.020 4.120 12.968 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.544 6.184 11.547 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.044 6.177 13.226 1.00 0.00 H new ATOM 223 N ALA A 18 -2.783 6.295 10.850 1.00 0.00 N ATOM 224 CA ALA A 18 -1.595 6.928 10.391 1.00 0.00 C ATOM 225 C ALA A 18 -1.809 7.577 9.041 1.00 0.00 C ATOM 226 O ALA A 18 -2.512 8.579 8.905 1.00 0.00 O ATOM 227 CB ALA A 18 -0.479 5.891 10.369 1.00 0.00 C ATOM 0 H ALA A 18 -3.024 5.449 10.334 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.312 7.735 11.067 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.443 6.356 10.019 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.328 5.497 11.374 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.752 5.077 9.698 1.00 0.00 H new ATOM 233 N GLY A 19 -1.191 6.988 8.069 1.00 0.00 N ATOM 234 CA GLY A 19 -1.271 7.464 6.710 1.00 0.00 C ATOM 235 C GLY A 19 -1.232 6.340 5.692 1.00 0.00 C ATOM 236 O GLY A 19 -2.218 6.085 5.000 1.00 0.00 O ATOM 0 H GLY A 19 -0.611 6.157 8.188 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.192 8.032 6.582 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.445 8.149 6.520 1.00 0.00 H new ATOM 240 N SER A 20 -0.088 5.667 5.600 1.00 0.00 N ATOM 241 CA SER A 20 0.080 4.565 4.659 1.00 0.00 C ATOM 242 C SER A 20 -0.064 5.054 3.219 1.00 0.00 C ATOM 243 O SER A 20 -1.164 5.375 2.770 1.00 0.00 O ATOM 244 CB SER A 20 -0.937 3.458 4.945 1.00 0.00 C ATOM 245 OG SER A 20 -2.173 3.713 4.299 1.00 0.00 O ATOM 0 H SER A 20 0.737 5.866 6.166 1.00 0.00 H new ATOM 0 HA SER A 20 1.084 4.160 4.786 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.539 2.500 4.609 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.096 3.377 6.020 1.00 0.00 H new ATOM 0 HG SER A 20 -2.222 4.659 4.048 1.00 0.00 H new ATOM 251 N LEU A 21 1.054 5.110 2.503 1.00 0.00 N ATOM 252 CA LEU A 21 1.053 5.562 1.115 1.00 0.00 C ATOM 253 C LEU A 21 1.547 4.461 0.181 1.00 0.00 C ATOM 254 O LEU A 21 2.061 3.437 0.629 1.00 0.00 O ATOM 255 CB LEU A 21 1.926 6.810 0.962 1.00 0.00 C ATOM 256 CG LEU A 21 1.158 8.124 0.804 1.00 0.00 C ATOM 257 CD1 LEU A 21 0.352 8.119 -0.486 1.00 0.00 C ATOM 258 CD2 LEU A 21 0.248 8.356 2.001 1.00 0.00 C ATOM 0 H LEU A 21 1.973 4.848 2.860 1.00 0.00 H new ATOM 0 HA LEU A 21 0.027 5.809 0.841 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.575 6.889 1.834 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.572 6.678 0.094 1.00 0.00 H new ATOM 0 HG LEU A 21 1.878 8.941 0.756 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.188 9.061 -0.582 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.025 7.998 -1.335 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.360 7.294 -0.467 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.291 9.295 1.872 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.466 7.536 2.080 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.848 8.404 2.910 1.00 0.00 H new ATOM 270 N GLN A 22 1.381 4.681 -1.119 1.00 0.00 N ATOM 271 CA GLN A 22 1.808 3.705 -2.124 1.00 0.00 C ATOM 272 C GLN A 22 3.133 4.106 -2.777 1.00 0.00 C ATOM 273 O GLN A 22 4.159 3.477 -2.519 1.00 0.00 O ATOM 274 CB GLN A 22 0.730 3.463 -3.198 1.00 0.00 C ATOM 275 CG GLN A 22 -0.572 4.231 -2.995 1.00 0.00 C ATOM 276 CD GLN A 22 -1.610 3.425 -2.236 1.00 0.00 C ATOM 277 OE1 GLN A 22 -1.377 3.226 -0.944 1.00 0.00 O flip ATOM 278 NE2 GLN A 22 -2.609 2.987 -2.806 1.00 0.00 N flip ATOM 0 H GLN A 22 0.955 5.524 -1.504 1.00 0.00 H new ATOM 0 HA GLN A 22 1.961 2.766 -1.592 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.143 3.730 -4.171 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.504 2.397 -3.229 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.365 5.153 -2.452 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.977 4.516 -3.966 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.747 3.164 -3.801 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.299 2.447 -2.283 1.00 0.00 H new ATOM 287 N PRO A 23 3.155 5.157 -3.623 1.00 0.00 N ATOM 288 CA PRO A 23 4.391 5.598 -4.267 1.00 0.00 C ATOM 289 C PRO A 23 5.289 6.308 -3.305 1.00 0.00 C ATOM 290 O PRO A 23 6.518 6.284 -3.385 1.00 0.00 O ATOM 291 CB PRO A 23 3.898 6.561 -5.329 1.00 0.00 C ATOM 292 CG PRO A 23 2.626 7.104 -4.815 1.00 0.00 C ATOM 293 CD PRO A 23 2.010 6.013 -4.005 1.00 0.00 C ATOM 0 HA PRO A 23 4.977 4.767 -4.661 1.00 0.00 H new ATOM 0 HB2 PRO A 23 4.622 7.357 -5.502 1.00 0.00 H new ATOM 0 HB3 PRO A 23 3.750 6.052 -6.281 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.798 7.992 -4.207 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.970 7.401 -5.633 1.00 0.00 H new ATOM 0 HD2 PRO A 23 1.498 6.408 -3.128 1.00 0.00 H new ATOM 0 HD3 PRO A 23 1.271 5.457 -4.582 1.00 0.00 H new ATOM 301 N LEU A 24 4.615 6.924 -2.406 1.00 0.00 N ATOM 302 CA LEU A 24 5.209 7.696 -1.338 1.00 0.00 C ATOM 303 C LEU A 24 5.419 6.831 -0.100 1.00 0.00 C ATOM 304 O LEU A 24 5.352 7.316 1.030 1.00 0.00 O ATOM 305 CB LEU A 24 4.305 8.878 -0.999 1.00 0.00 C ATOM 306 CG LEU A 24 3.957 9.788 -2.178 1.00 0.00 C ATOM 307 CD1 LEU A 24 3.146 10.985 -1.707 1.00 0.00 C ATOM 308 CD2 LEU A 24 5.220 10.245 -2.891 1.00 0.00 C ATOM 0 H LEU A 24 3.595 6.915 -2.378 1.00 0.00 H new ATOM 0 HA LEU A 24 6.180 8.063 -1.669 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.379 8.496 -0.570 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.790 9.477 -0.228 1.00 0.00 H new ATOM 0 HG LEU A 24 3.351 9.219 -2.884 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.908 11.621 -2.559 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.222 10.639 -1.243 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.726 11.554 -0.980 1.00 0.00 H new ATOM 0 HD21 LEU A 24 4.952 10.891 -3.727 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.852 10.796 -2.194 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.762 9.376 -3.264 1.00 0.00 H new ATOM 320 N ALA A 25 5.662 5.544 -0.321 1.00 0.00 N ATOM 321 CA ALA A 25 5.869 4.603 0.769 1.00 0.00 C ATOM 322 C ALA A 25 7.233 3.934 0.670 1.00 0.00 C ATOM 323 O ALA A 25 7.666 3.548 -0.415 1.00 0.00 O ATOM 324 CB ALA A 25 4.768 3.549 0.753 1.00 0.00 C ATOM 0 H ALA A 25 5.720 5.129 -1.251 1.00 0.00 H new ATOM 0 HA ALA A 25 5.833 5.154 1.709 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.926 2.846 1.571 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.799 4.033 0.873 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.791 3.013 -0.196 1.00 0.00 H new ATOM 330 N LEU A 26 7.896 3.769 1.812 1.00 0.00 N ATOM 331 CA LEU A 26 9.195 3.109 1.836 1.00 0.00 C ATOM 332 C LEU A 26 9.014 1.597 1.895 1.00 0.00 C ATOM 333 O LEU A 26 9.968 0.839 2.060 1.00 0.00 O ATOM 334 CB LEU A 26 10.036 3.598 3.019 1.00 0.00 C ATOM 335 CG LEU A 26 11.143 4.591 2.660 1.00 0.00 C ATOM 336 CD1 LEU A 26 11.357 5.584 3.792 1.00 0.00 C ATOM 337 CD2 LEU A 26 12.434 3.855 2.342 1.00 0.00 C ATOM 0 H LEU A 26 7.558 4.080 2.723 1.00 0.00 H new ATOM 0 HA LEU A 26 9.727 3.363 0.919 1.00 0.00 H new ATOM 0 HB2 LEU A 26 9.373 4.064 3.748 1.00 0.00 H new ATOM 0 HB3 LEU A 26 10.488 2.734 3.506 1.00 0.00 H new ATOM 0 HG LEU A 26 10.836 5.145 1.773 1.00 0.00 H new ATOM 0 HD11 LEU A 26 12.148 6.282 3.519 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.434 6.134 3.973 1.00 0.00 H new ATOM 0 HD13 LEU A 26 11.643 5.048 4.697 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.211 4.576 2.089 1.00 0.00 H new ATOM 0 HD22 LEU A 26 12.746 3.276 3.211 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.272 3.185 1.498 1.00 0.00 H new ATOM 349 N GLU A 27 7.767 1.187 1.742 1.00 0.00 N ATOM 350 CA GLU A 27 7.387 -0.211 1.751 1.00 0.00 C ATOM 351 C GLU A 27 7.722 -0.870 0.419 1.00 0.00 C ATOM 352 O GLU A 27 8.877 -0.894 -0.004 1.00 0.00 O ATOM 353 CB GLU A 27 5.901 -0.333 2.098 1.00 0.00 C ATOM 354 CG GLU A 27 5.470 -1.744 2.466 1.00 0.00 C ATOM 355 CD GLU A 27 4.139 -2.126 1.849 1.00 0.00 C ATOM 356 OE1 GLU A 27 3.139 -1.428 2.115 1.00 0.00 O ATOM 357 OE2 GLU A 27 4.098 -3.126 1.100 1.00 0.00 O ATOM 0 H GLU A 27 6.982 1.824 1.607 1.00 0.00 H new ATOM 0 HA GLU A 27 7.957 -0.740 2.515 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.676 0.334 2.930 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.310 0.007 1.248 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.234 -2.450 2.140 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.401 -1.828 3.551 1.00 0.00 H new ATOM 364 N GLY A 28 6.711 -1.408 -0.223 1.00 0.00 N ATOM 365 CA GLY A 28 6.902 -2.078 -1.494 1.00 0.00 C ATOM 366 C GLY A 28 7.849 -3.248 -1.362 1.00 0.00 C ATOM 367 O GLY A 28 8.625 -3.541 -2.270 1.00 0.00 O ATOM 0 H GLY A 28 5.747 -1.396 0.111 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.941 -2.426 -1.872 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.294 -1.371 -2.225 1.00 0.00 H new ATOM 371 N SER A 29 7.794 -3.903 -0.207 1.00 0.00 N ATOM 372 CA SER A 29 8.661 -5.039 0.080 1.00 0.00 C ATOM 373 C SER A 29 10.081 -4.566 0.368 1.00 0.00 C ATOM 374 O SER A 29 11.028 -5.347 0.297 1.00 0.00 O ATOM 375 CB SER A 29 8.657 -6.035 -1.083 1.00 0.00 C ATOM 376 OG SER A 29 8.442 -7.358 -0.621 1.00 0.00 O ATOM 0 H SER A 29 7.153 -3.664 0.550 1.00 0.00 H new ATOM 0 HA SER A 29 8.276 -5.545 0.965 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.878 -5.764 -1.795 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.607 -5.982 -1.615 1.00 0.00 H new ATOM 0 HG SER A 29 8.442 -7.975 -1.383 1.00 0.00 H new ATOM 382 N LEU A 30 10.210 -3.267 0.652 1.00 0.00 N ATOM 383 CA LEU A 30 11.500 -2.630 0.915 1.00 0.00 C ATOM 384 C LEU A 30 12.077 -2.223 -0.408 1.00 0.00 C ATOM 385 O LEU A 30 13.258 -2.399 -0.706 1.00 0.00 O ATOM 386 CB LEU A 30 12.452 -3.533 1.700 1.00 0.00 C ATOM 387 CG LEU A 30 12.060 -3.708 3.163 1.00 0.00 C ATOM 388 CD1 LEU A 30 12.016 -2.354 3.851 1.00 0.00 C ATOM 389 CD2 LEU A 30 10.707 -4.394 3.266 1.00 0.00 C ATOM 0 H LEU A 30 9.418 -2.626 0.706 1.00 0.00 H new ATOM 0 HA LEU A 30 11.355 -1.756 1.550 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.487 -4.512 1.222 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.458 -3.117 1.649 1.00 0.00 H new ATOM 0 HG LEU A 30 12.805 -4.332 3.657 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.735 -2.486 4.896 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.999 -1.886 3.796 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.282 -1.718 3.356 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.438 -4.513 4.316 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.952 -3.788 2.765 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.759 -5.374 2.791 1.00 0.00 H new ATOM 401 N GLN A 31 11.168 -1.681 -1.190 1.00 0.00 N ATOM 402 CA GLN A 31 11.436 -1.213 -2.522 1.00 0.00 C ATOM 403 C GLN A 31 12.138 -2.279 -3.358 1.00 0.00 C ATOM 404 O GLN A 31 12.743 -1.918 -4.390 1.00 0.00 O ATOM 405 CB GLN A 31 12.262 0.075 -2.490 1.00 0.00 C ATOM 406 CG GLN A 31 11.583 1.216 -1.751 1.00 0.00 C ATOM 407 CD GLN A 31 10.406 1.789 -2.516 1.00 0.00 C ATOM 408 OE1 GLN A 31 9.297 1.886 -1.991 1.00 0.00 O ATOM 409 NE2 GLN A 31 10.643 2.173 -3.766 1.00 0.00 N ATOM 410 OXT GLN A 31 12.079 -3.466 -2.975 1.00 0.00 O ATOM 0 H GLN A 31 10.197 -1.553 -0.904 1.00 0.00 H new ATOM 0 HA GLN A 31 10.477 -0.998 -2.993 1.00 0.00 H new ATOM 0 HB2 GLN A 31 13.223 -0.131 -2.018 1.00 0.00 H new ATOM 0 HB3 GLN A 31 12.470 0.389 -3.513 1.00 0.00 H new ATOM 0 HG2 GLN A 31 11.241 0.862 -0.779 1.00 0.00 H new ATOM 0 HG3 GLN A 31 12.310 2.007 -1.565 1.00 0.00 H new ATOM 0 HE21 GLN A 31 11.578 2.074 -4.161 1.00 0.00 H new ATOM 0 HE22 GLN A 31 9.890 2.566 -4.330 1.00 0.00 H new TER 419 GLN A 31