USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=2 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 Set 1.1: A 20 SER OG : rot 180:sc= -0.453 USER MOD Set 1.2: A 22 GLN : amide:sc= -5.8! K(o=-6.3!,f=-0.57) USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -3.03! K(o=-3!,f=-1.8) USER MOD Single : A 9 GLN : amide:sc= -3.96! C(o=-4!,f=-3.2!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -1.8 K(o=-1.8,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -14.602 -3.477 15.369 1.00 0.00 N ATOM 2 CA GLU A 1 -14.403 -2.040 15.042 1.00 0.00 C ATOM 3 C GLU A 1 -13.678 -1.873 13.711 1.00 0.00 C ATOM 4 O GLU A 1 -13.218 -2.848 13.117 1.00 0.00 O ATOM 5 CB GLU A 1 -13.599 -1.390 16.171 1.00 0.00 C ATOM 6 CG GLU A 1 -14.218 -0.105 16.698 1.00 0.00 C ATOM 7 CD GLU A 1 -14.846 -0.279 18.067 1.00 0.00 C ATOM 8 OE1 GLU A 1 -14.358 -1.132 18.840 1.00 0.00 O ATOM 9 OE2 GLU A 1 -15.823 0.438 18.367 1.00 0.00 O ATOM 0 H1 GLU A 1 -15.098 -3.560 16.280 1.00 0.00 H new ATOM 0 H2 GLU A 1 -15.170 -3.927 14.623 1.00 0.00 H new ATOM 0 H3 GLU A 1 -13.678 -3.950 15.433 1.00 0.00 H new ATOM 0 HA GLU A 1 -15.375 -1.555 14.947 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -13.502 -2.100 16.992 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -12.592 -1.178 15.813 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -13.452 0.669 16.750 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -14.976 0.243 15.996 1.00 0.00 H new ATOM 18 N ALA A 2 -13.578 -0.631 13.247 1.00 0.00 N ATOM 19 CA ALA A 2 -12.908 -0.338 11.983 1.00 0.00 C ATOM 20 C ALA A 2 -11.623 0.431 12.189 1.00 0.00 C ATOM 21 O ALA A 2 -10.857 0.678 11.259 1.00 0.00 O ATOM 22 CB ALA A 2 -13.822 0.447 11.085 1.00 0.00 C ATOM 0 H ALA A 2 -13.952 0.188 13.726 1.00 0.00 H new ATOM 0 HA ALA A 2 -12.659 -1.292 11.519 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -13.313 0.661 10.145 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -14.723 -0.133 10.886 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -14.094 1.384 11.572 1.00 0.00 H new ATOM 28 N GLU A 3 -11.407 0.796 13.412 1.00 0.00 N ATOM 29 CA GLU A 3 -10.220 1.535 13.802 1.00 0.00 C ATOM 30 C GLU A 3 -9.037 0.631 13.964 1.00 0.00 C ATOM 31 O GLU A 3 -7.886 1.055 14.058 1.00 0.00 O ATOM 32 CB GLU A 3 -10.457 2.216 15.103 1.00 0.00 C ATOM 33 CG GLU A 3 -11.521 3.301 15.063 1.00 0.00 C ATOM 34 CD GLU A 3 -12.799 2.892 15.768 1.00 0.00 C ATOM 35 OE1 GLU A 3 -13.626 2.196 15.143 1.00 0.00 O ATOM 36 OE2 GLU A 3 -12.972 3.268 16.947 1.00 0.00 O ATOM 0 H GLU A 3 -12.045 0.595 14.182 1.00 0.00 H new ATOM 0 HA GLU A 3 -10.013 2.258 13.013 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -10.746 1.469 15.842 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -9.520 2.656 15.444 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -11.129 4.206 15.526 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -11.746 3.546 14.025 1.00 0.00 H new ATOM 43 N ASP A 4 -9.355 -0.611 13.952 1.00 0.00 N ATOM 44 CA ASP A 4 -8.377 -1.660 14.048 1.00 0.00 C ATOM 45 C ASP A 4 -8.212 -2.196 12.672 1.00 0.00 C ATOM 46 O ASP A 4 -7.446 -3.117 12.393 1.00 0.00 O ATOM 47 CB ASP A 4 -8.851 -2.749 14.989 1.00 0.00 C ATOM 48 CG ASP A 4 -8.671 -2.381 16.449 1.00 0.00 C ATOM 49 OD1 ASP A 4 -9.590 -1.760 17.023 1.00 0.00 O ATOM 50 OD2 ASP A 4 -7.609 -2.714 17.018 1.00 0.00 O ATOM 0 H ASP A 4 -10.315 -0.945 13.874 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.434 -1.286 14.446 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.904 -2.955 14.798 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.303 -3.668 14.780 1.00 0.00 H new ATOM 55 N LEU A 5 -8.982 -1.570 11.824 1.00 0.00 N ATOM 56 CA LEU A 5 -9.009 -1.910 10.431 1.00 0.00 C ATOM 57 C LEU A 5 -7.851 -1.258 9.711 1.00 0.00 C ATOM 58 O LEU A 5 -7.227 -1.856 8.835 1.00 0.00 O ATOM 59 CB LEU A 5 -10.325 -1.541 9.788 1.00 0.00 C ATOM 60 CG LEU A 5 -10.998 -2.696 9.043 1.00 0.00 C ATOM 61 CD1 LEU A 5 -10.449 -4.054 9.467 1.00 0.00 C ATOM 62 CD2 LEU A 5 -12.478 -2.659 9.292 1.00 0.00 C ATOM 0 H LEU A 5 -9.609 -0.808 12.082 1.00 0.00 H new ATOM 0 HA LEU A 5 -8.907 -2.992 10.349 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -11.004 -1.174 10.558 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -10.160 -0.720 9.091 1.00 0.00 H new ATOM 0 HG LEU A 5 -10.786 -2.569 7.981 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -10.957 -4.842 8.911 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -9.380 -4.095 9.259 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -10.617 -4.197 10.534 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -12.957 -3.482 8.761 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -12.670 -2.756 10.361 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -12.883 -1.712 8.935 1.00 0.00 H new ATOM 74 N GLN A 6 -7.568 -0.021 10.114 1.00 0.00 N ATOM 75 CA GLN A 6 -6.478 0.762 9.549 1.00 0.00 C ATOM 76 C GLN A 6 -6.767 2.243 9.747 1.00 0.00 C ATOM 77 O GLN A 6 -7.247 2.938 8.853 1.00 0.00 O ATOM 78 CB GLN A 6 -6.252 0.401 8.068 1.00 0.00 C ATOM 79 CG GLN A 6 -5.788 1.547 7.182 1.00 0.00 C ATOM 80 CD GLN A 6 -6.901 2.063 6.288 1.00 0.00 C ATOM 81 OE1 GLN A 6 -6.654 2.528 5.175 1.00 0.00 O ATOM 82 NE2 GLN A 6 -8.137 1.984 6.777 1.00 0.00 N ATOM 0 H GLN A 6 -8.091 0.465 10.843 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.549 0.526 10.069 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -5.514 -0.399 8.015 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -7.182 0.004 7.662 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.418 2.360 7.806 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.953 1.213 6.565 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -8.294 1.591 7.705 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -8.927 2.317 6.224 1.00 0.00 H new ATOM 91 N VAL A 7 -6.494 2.706 10.952 1.00 0.00 N ATOM 92 CA VAL A 7 -6.731 4.072 11.316 1.00 0.00 C ATOM 93 C VAL A 7 -5.770 5.013 10.598 1.00 0.00 C ATOM 94 O VAL A 7 -6.109 6.163 10.320 1.00 0.00 O ATOM 95 CB VAL A 7 -6.631 4.258 12.837 1.00 0.00 C ATOM 96 CG1 VAL A 7 -7.883 3.708 13.488 1.00 0.00 C ATOM 97 CG2 VAL A 7 -5.400 3.557 13.394 1.00 0.00 C ATOM 0 H VAL A 7 -6.101 2.136 11.701 1.00 0.00 H new ATOM 0 HA VAL A 7 -7.744 4.325 11.003 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.537 5.322 13.056 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -7.818 3.837 14.568 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -8.754 4.243 13.110 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.979 2.648 13.254 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.354 3.705 14.473 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.459 2.491 13.176 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -4.504 3.973 12.932 1.00 0.00 H new ATOM 107 N GLY A 8 -4.579 4.515 10.281 1.00 0.00 N ATOM 108 CA GLY A 8 -3.609 5.327 9.577 1.00 0.00 C ATOM 109 C GLY A 8 -2.625 4.488 8.789 1.00 0.00 C ATOM 110 O GLY A 8 -2.806 4.271 7.591 1.00 0.00 O ATOM 0 H GLY A 8 -4.271 3.567 10.499 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.128 6.006 8.901 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.066 5.944 10.293 1.00 0.00 H new ATOM 114 N GLN A 9 -1.585 4.008 9.462 1.00 0.00 N ATOM 115 CA GLN A 9 -0.580 3.185 8.814 1.00 0.00 C ATOM 116 C GLN A 9 -0.443 1.840 9.519 1.00 0.00 C ATOM 117 O GLN A 9 0.045 0.870 8.939 1.00 0.00 O ATOM 118 CB GLN A 9 0.770 3.907 8.775 1.00 0.00 C ATOM 119 CG GLN A 9 1.370 4.165 10.147 1.00 0.00 C ATOM 120 CD GLN A 9 2.706 3.473 10.345 1.00 0.00 C ATOM 121 OE1 GLN A 9 3.629 4.039 10.931 1.00 0.00 O ATOM 122 NE2 GLN A 9 2.817 2.243 9.854 1.00 0.00 N ATOM 0 H GLN A 9 -1.419 4.176 10.454 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.904 3.004 7.789 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.471 3.314 8.188 1.00 0.00 H new ATOM 0 HB3 GLN A 9 0.647 4.859 8.258 1.00 0.00 H new ATOM 0 HG2 GLN A 9 1.498 5.238 10.286 1.00 0.00 H new ATOM 0 HG3 GLN A 9 0.673 3.825 10.913 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.026 1.812 9.375 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.693 1.730 9.956 1.00 0.00 H new ATOM 131 N VAL A 10 -0.882 1.788 10.772 1.00 0.00 N ATOM 132 CA VAL A 10 -0.816 0.566 11.557 1.00 0.00 C ATOM 133 C VAL A 10 -1.778 0.632 12.741 1.00 0.00 C ATOM 134 O VAL A 10 -2.468 -0.340 13.047 1.00 0.00 O ATOM 135 CB VAL A 10 0.620 0.294 12.072 1.00 0.00 C ATOM 136 CG1 VAL A 10 1.306 1.583 12.509 1.00 0.00 C ATOM 137 CG2 VAL A 10 0.602 -0.709 13.213 1.00 0.00 C ATOM 0 H VAL A 10 -1.289 2.583 11.265 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.107 -0.254 10.900 1.00 0.00 H new ATOM 0 HB VAL A 10 1.192 -0.129 11.246 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.311 1.358 12.865 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.366 2.268 11.663 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.732 2.046 13.312 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.621 -0.885 13.559 1.00 0.00 H new ATOM 0 HG22 VAL A 10 0.003 -0.315 14.034 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.170 -1.647 12.866 1.00 0.00 H new ATOM 147 N GLU A 11 -1.798 1.775 13.418 1.00 0.00 N ATOM 148 CA GLU A 11 -2.643 1.966 14.580 1.00 0.00 C ATOM 149 C GLU A 11 -2.790 3.445 14.849 1.00 0.00 C ATOM 150 O GLU A 11 -3.032 3.864 15.981 1.00 0.00 O ATOM 151 CB GLU A 11 -1.977 1.329 15.768 1.00 0.00 C ATOM 152 CG GLU A 11 -0.555 1.776 15.808 1.00 0.00 C ATOM 153 CD GLU A 11 -0.069 2.142 17.198 1.00 0.00 C ATOM 154 OE1 GLU A 11 -0.858 2.008 18.159 1.00 0.00 O ATOM 155 OE2 GLU A 11 1.100 2.562 17.327 1.00 0.00 O ATOM 0 H GLU A 11 -1.231 2.587 13.175 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.622 1.519 14.405 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.489 1.613 16.687 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.031 0.243 15.695 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.077 0.983 15.409 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.436 2.639 15.152 1.00 0.00 H new ATOM 162 N LEU A 12 -2.577 4.239 13.810 1.00 0.00 N ATOM 163 CA LEU A 12 -2.617 5.661 13.941 1.00 0.00 C ATOM 164 C LEU A 12 -2.371 6.344 12.618 1.00 0.00 C ATOM 165 O LEU A 12 -3.214 7.081 12.107 1.00 0.00 O ATOM 166 CB LEU A 12 -1.549 6.085 14.902 1.00 0.00 C ATOM 167 CG LEU A 12 -0.164 5.526 14.658 1.00 0.00 C ATOM 168 CD1 LEU A 12 0.775 6.658 14.314 1.00 0.00 C ATOM 169 CD2 LEU A 12 0.305 4.771 15.880 1.00 0.00 C ATOM 0 H LEU A 12 -2.375 3.906 12.867 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.607 5.945 14.299 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.486 7.173 14.885 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.861 5.800 15.907 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.183 4.828 13.821 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.774 6.261 14.137 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.421 7.164 13.416 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.808 7.368 15.141 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.303 4.370 15.700 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.334 5.446 16.736 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.383 3.951 16.088 1.00 0.00 H new ATOM 181 N GLY A 13 -1.184 6.091 12.088 1.00 0.00 N ATOM 182 CA GLY A 13 -0.766 6.679 10.827 1.00 0.00 C ATOM 183 C GLY A 13 -1.239 8.112 10.642 1.00 0.00 C ATOM 184 O GLY A 13 -1.482 8.545 9.518 1.00 0.00 O ATOM 0 H GLY A 13 -0.490 5.478 12.516 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.322 6.653 10.765 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.147 6.070 10.007 1.00 0.00 H new ATOM 188 N GLY A 14 -1.373 8.844 11.745 1.00 0.00 N ATOM 189 CA GLY A 14 -1.822 10.222 11.674 1.00 0.00 C ATOM 190 C GLY A 14 -0.705 11.211 11.942 1.00 0.00 C ATOM 191 O GLY A 14 0.068 11.044 12.886 1.00 0.00 O ATOM 0 H GLY A 14 -1.178 8.506 12.687 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.243 10.413 10.687 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.622 10.378 12.398 1.00 0.00 H new ATOM 195 N GLY A 15 -0.623 12.247 11.112 1.00 0.00 N ATOM 196 CA GLY A 15 0.402 13.255 11.273 1.00 0.00 C ATOM 197 C GLY A 15 1.360 13.316 10.094 1.00 0.00 C ATOM 198 O GLY A 15 1.435 14.333 9.406 1.00 0.00 O ATOM 0 H GLY A 15 -1.254 12.404 10.326 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.070 14.229 11.402 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.966 13.051 12.183 1.00 0.00 H new ATOM 202 N PRO A 16 2.138 12.246 9.859 1.00 0.00 N ATOM 203 CA PRO A 16 3.124 12.184 8.795 1.00 0.00 C ATOM 204 C PRO A 16 2.659 11.455 7.547 1.00 0.00 C ATOM 205 O PRO A 16 2.289 12.068 6.545 1.00 0.00 O ATOM 206 CB PRO A 16 4.276 11.451 9.494 1.00 0.00 C ATOM 207 CG PRO A 16 3.630 10.617 10.574 1.00 0.00 C ATOM 208 CD PRO A 16 2.169 11.014 10.641 1.00 0.00 C ATOM 0 HA PRO A 16 3.376 13.168 8.401 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.826 10.825 8.791 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.990 12.157 9.918 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.729 9.555 10.350 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.118 10.787 11.534 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.521 10.248 10.216 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.840 11.177 11.667 1.00 0.00 H new ATOM 216 N GLY A 17 2.682 10.158 7.631 1.00 0.00 N ATOM 217 CA GLY A 17 2.264 9.310 6.527 1.00 0.00 C ATOM 218 C GLY A 17 0.779 9.058 6.578 1.00 0.00 C ATOM 219 O GLY A 17 0.302 7.961 6.288 1.00 0.00 O ATOM 0 H GLY A 17 2.988 9.648 8.460 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.525 9.783 5.580 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.800 8.362 6.568 1.00 0.00 H new ATOM 223 N ALA A 18 0.061 10.088 6.990 1.00 0.00 N ATOM 224 CA ALA A 18 -1.364 10.039 7.144 1.00 0.00 C ATOM 225 C ALA A 18 -2.098 10.488 5.905 1.00 0.00 C ATOM 226 O ALA A 18 -3.328 10.536 5.849 1.00 0.00 O ATOM 227 CB ALA A 18 -1.709 10.903 8.313 1.00 0.00 C ATOM 0 H ALA A 18 0.468 10.992 7.228 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.677 9.008 7.310 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.788 10.894 8.466 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.213 10.522 9.206 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.378 11.924 8.121 1.00 0.00 H new ATOM 233 N GLY A 19 -1.310 10.805 4.937 1.00 0.00 N ATOM 234 CA GLY A 19 -1.808 11.261 3.653 1.00 0.00 C ATOM 235 C GLY A 19 -1.724 10.189 2.583 1.00 0.00 C ATOM 236 O GLY A 19 -1.647 10.496 1.393 1.00 0.00 O ATOM 0 H GLY A 19 -0.293 10.760 4.998 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.844 11.581 3.762 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.237 12.133 3.334 1.00 0.00 H new ATOM 240 N SER A 20 -1.738 8.927 3.006 1.00 0.00 N ATOM 241 CA SER A 20 -1.661 7.805 2.076 1.00 0.00 C ATOM 242 C SER A 20 -0.329 7.808 1.331 1.00 0.00 C ATOM 243 O SER A 20 0.070 8.822 0.757 1.00 0.00 O ATOM 244 CB SER A 20 -2.819 7.863 1.077 1.00 0.00 C ATOM 245 OG SER A 20 -3.346 6.570 0.831 1.00 0.00 O ATOM 0 H SER A 20 -1.802 8.657 3.987 1.00 0.00 H new ATOM 0 HA SER A 20 -1.733 6.882 2.651 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.605 8.512 1.464 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.474 8.303 0.141 1.00 0.00 H new ATOM 0 HG SER A 20 -4.085 6.634 0.190 1.00 0.00 H new ATOM 251 N LEU A 21 0.359 6.669 1.346 1.00 0.00 N ATOM 252 CA LEU A 21 1.647 6.548 0.673 1.00 0.00 C ATOM 253 C LEU A 21 1.783 5.198 -0.028 1.00 0.00 C ATOM 254 O LEU A 21 2.315 4.246 0.540 1.00 0.00 O ATOM 255 CB LEU A 21 2.787 6.730 1.676 1.00 0.00 C ATOM 256 CG LEU A 21 2.753 8.039 2.464 1.00 0.00 C ATOM 257 CD1 LEU A 21 3.818 8.037 3.548 1.00 0.00 C ATOM 258 CD2 LEU A 21 2.940 9.226 1.530 1.00 0.00 C ATOM 0 H LEU A 21 0.046 5.819 1.816 1.00 0.00 H new ATOM 0 HA LEU A 21 1.703 7.331 -0.083 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.766 5.899 2.381 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.735 6.671 1.141 1.00 0.00 H new ATOM 0 HG LEU A 21 1.778 8.129 2.943 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.779 8.977 4.099 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.639 7.208 4.232 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.801 7.925 3.092 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.913 10.151 2.107 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.901 9.142 1.023 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.139 9.237 0.790 1.00 0.00 H new ATOM 270 N GLN A 22 1.300 5.127 -1.265 1.00 0.00 N ATOM 271 CA GLN A 22 1.374 3.889 -2.045 1.00 0.00 C ATOM 272 C GLN A 22 2.621 3.859 -2.933 1.00 0.00 C ATOM 273 O GLN A 22 3.540 3.081 -2.675 1.00 0.00 O ATOM 274 CB GLN A 22 0.107 3.668 -2.889 1.00 0.00 C ATOM 275 CG GLN A 22 -0.978 4.712 -2.678 1.00 0.00 C ATOM 276 CD GLN A 22 -1.510 4.707 -1.260 1.00 0.00 C ATOM 277 OE1 GLN A 22 -2.113 3.732 -0.814 1.00 0.00 O ATOM 278 NE2 GLN A 22 -1.289 5.800 -0.542 1.00 0.00 N ATOM 0 H GLN A 22 0.855 5.906 -1.750 1.00 0.00 H new ATOM 0 HA GLN A 22 1.446 3.070 -1.329 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.384 3.658 -3.943 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.302 2.685 -2.658 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.580 5.699 -2.911 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.798 4.527 -3.372 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.784 6.586 -0.952 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.624 5.855 0.420 1.00 0.00 H new ATOM 287 N PRO A 23 2.695 4.703 -3.982 1.00 0.00 N ATOM 288 CA PRO A 23 3.860 4.740 -4.864 1.00 0.00 C ATOM 289 C PRO A 23 5.011 5.457 -4.229 1.00 0.00 C ATOM 290 O PRO A 23 6.188 5.191 -4.471 1.00 0.00 O ATOM 291 CB PRO A 23 3.353 5.523 -6.054 1.00 0.00 C ATOM 292 CG PRO A 23 2.326 6.435 -5.515 1.00 0.00 C ATOM 293 CD PRO A 23 1.679 5.698 -4.390 1.00 0.00 C ATOM 0 HA PRO A 23 4.232 3.746 -5.110 1.00 0.00 H new ATOM 0 HB2 PRO A 23 4.160 6.079 -6.531 1.00 0.00 H new ATOM 0 HB3 PRO A 23 2.932 4.860 -6.810 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.773 7.366 -5.167 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.596 6.699 -6.281 1.00 0.00 H new ATOM 0 HD2 PRO A 23 1.424 6.368 -3.569 1.00 0.00 H new ATOM 0 HD3 PRO A 23 0.754 5.217 -4.708 1.00 0.00 H new ATOM 301 N LEU A 24 4.606 6.361 -3.415 1.00 0.00 N ATOM 302 CA LEU A 24 5.488 7.213 -2.650 1.00 0.00 C ATOM 303 C LEU A 24 5.770 6.602 -1.283 1.00 0.00 C ATOM 304 O LEU A 24 5.929 7.313 -0.291 1.00 0.00 O ATOM 305 CB LEU A 24 4.855 8.590 -2.485 1.00 0.00 C ATOM 306 CG LEU A 24 4.502 9.305 -3.790 1.00 0.00 C ATOM 307 CD1 LEU A 24 3.960 10.697 -3.504 1.00 0.00 C ATOM 308 CD2 LEU A 24 5.715 9.381 -4.704 1.00 0.00 C ATOM 0 H LEU A 24 3.618 6.548 -3.245 1.00 0.00 H new ATOM 0 HA LEU A 24 6.433 7.311 -3.185 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.948 8.486 -1.889 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.539 9.221 -1.917 1.00 0.00 H new ATOM 0 HG LEU A 24 3.727 8.731 -4.298 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.714 11.192 -4.444 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.063 10.619 -2.889 1.00 0.00 H new ATOM 0 HD13 LEU A 24 4.714 11.279 -2.974 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.443 9.893 -5.627 1.00 0.00 H new ATOM 0 HD22 LEU A 24 6.513 9.931 -4.205 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.059 8.373 -4.936 1.00 0.00 H new ATOM 320 N ALA A 25 5.812 5.276 -1.240 1.00 0.00 N ATOM 321 CA ALA A 25 6.054 4.555 -0.003 1.00 0.00 C ATOM 322 C ALA A 25 7.393 3.834 -0.038 1.00 0.00 C ATOM 323 O ALA A 25 7.795 3.306 -1.074 1.00 0.00 O ATOM 324 CB ALA A 25 4.925 3.559 0.232 1.00 0.00 C ATOM 0 H ALA A 25 5.680 4.677 -2.055 1.00 0.00 H new ATOM 0 HA ALA A 25 6.085 5.273 0.817 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.105 3.017 1.160 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.977 4.093 0.302 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.884 2.854 -0.598 1.00 0.00 H new ATOM 330 N LEU A 26 8.071 3.787 1.106 1.00 0.00 N ATOM 331 CA LEU A 26 9.349 3.094 1.192 1.00 0.00 C ATOM 332 C LEU A 26 9.126 1.601 1.396 1.00 0.00 C ATOM 333 O LEU A 26 10.063 0.833 1.613 1.00 0.00 O ATOM 334 CB LEU A 26 10.209 3.672 2.319 1.00 0.00 C ATOM 335 CG LEU A 26 11.343 4.591 1.862 1.00 0.00 C ATOM 336 CD1 LEU A 26 10.858 6.028 1.758 1.00 0.00 C ATOM 337 CD2 LEU A 26 12.525 4.491 2.815 1.00 0.00 C ATOM 0 H LEU A 26 7.759 4.217 1.977 1.00 0.00 H new ATOM 0 HA LEU A 26 9.884 3.241 0.254 1.00 0.00 H new ATOM 0 HB2 LEU A 26 9.564 4.227 3.000 1.00 0.00 H new ATOM 0 HB3 LEU A 26 10.637 2.847 2.888 1.00 0.00 H new ATOM 0 HG LEU A 26 11.670 4.269 0.873 1.00 0.00 H new ATOM 0 HD11 LEU A 26 11.679 6.666 1.432 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.044 6.086 1.035 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.503 6.364 2.732 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.323 5.151 2.475 1.00 0.00 H new ATOM 0 HD22 LEU A 26 12.211 4.786 3.816 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.889 3.464 2.837 1.00 0.00 H new ATOM 349 N GLU A 27 7.866 1.216 1.306 1.00 0.00 N ATOM 350 CA GLU A 27 7.447 -0.162 1.452 1.00 0.00 C ATOM 351 C GLU A 27 7.732 -0.946 0.178 1.00 0.00 C ATOM 352 O GLU A 27 8.874 -1.031 -0.271 1.00 0.00 O ATOM 353 CB GLU A 27 5.967 -0.206 1.840 1.00 0.00 C ATOM 354 CG GLU A 27 5.508 -1.561 2.358 1.00 0.00 C ATOM 355 CD GLU A 27 4.155 -1.968 1.808 1.00 0.00 C ATOM 356 OE1 GLU A 27 3.157 -1.285 2.123 1.00 0.00 O ATOM 357 OE2 GLU A 27 4.093 -2.967 1.064 1.00 0.00 O ATOM 0 H GLU A 27 7.097 1.861 1.127 1.00 0.00 H new ATOM 0 HA GLU A 27 8.018 -0.638 2.249 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.779 0.548 2.605 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.365 0.064 0.972 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.247 -2.317 2.091 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.460 -1.532 3.447 1.00 0.00 H new ATOM 364 N GLY A 28 6.694 -1.523 -0.384 1.00 0.00 N ATOM 365 CA GLY A 28 6.838 -2.308 -1.595 1.00 0.00 C ATOM 366 C GLY A 28 7.798 -3.459 -1.395 1.00 0.00 C ATOM 367 O GLY A 28 8.545 -3.827 -2.303 1.00 0.00 O ATOM 0 H GLY A 28 5.741 -1.465 -0.025 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.865 -2.693 -1.899 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.195 -1.670 -2.404 1.00 0.00 H new ATOM 371 N SER A 29 7.786 -4.015 -0.188 1.00 0.00 N ATOM 372 CA SER A 29 8.669 -5.120 0.166 1.00 0.00 C ATOM 373 C SER A 29 10.088 -4.616 0.409 1.00 0.00 C ATOM 374 O SER A 29 11.042 -5.390 0.376 1.00 0.00 O ATOM 375 CB SER A 29 8.670 -6.193 -0.927 1.00 0.00 C ATOM 376 OG SER A 29 8.692 -7.494 -0.366 1.00 0.00 O ATOM 0 H SER A 29 7.169 -3.715 0.567 1.00 0.00 H new ATOM 0 HA SER A 29 8.293 -5.568 1.086 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.785 -6.079 -1.553 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.538 -6.058 -1.573 1.00 0.00 H new ATOM 0 HG SER A 29 8.691 -8.160 -1.085 1.00 0.00 H new ATOM 382 N LEU A 30 10.207 -3.301 0.610 1.00 0.00 N ATOM 383 CA LEU A 30 11.492 -2.636 0.819 1.00 0.00 C ATOM 384 C LEU A 30 12.052 -2.310 -0.531 1.00 0.00 C ATOM 385 O LEU A 30 13.230 -2.503 -0.834 1.00 0.00 O ATOM 386 CB LEU A 30 12.460 -3.480 1.650 1.00 0.00 C ATOM 387 CG LEU A 30 12.087 -3.562 3.126 1.00 0.00 C ATOM 388 CD1 LEU A 30 12.050 -2.167 3.728 1.00 0.00 C ATOM 389 CD2 LEU A 30 10.738 -4.243 3.289 1.00 0.00 C ATOM 0 H LEU A 30 9.409 -2.666 0.632 1.00 0.00 H new ATOM 0 HA LEU A 30 11.344 -1.724 1.398 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.497 -4.488 1.237 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.463 -3.062 1.560 1.00 0.00 H new ATOM 0 HG LEU A 30 12.839 -4.152 3.650 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.783 -2.233 4.783 1.00 0.00 H new ATOM 0 HD12 LEU A 30 13.031 -1.703 3.631 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.309 -1.564 3.203 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.483 -4.296 4.347 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.976 -3.671 2.760 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.787 -5.251 2.877 1.00 0.00 H new ATOM 401 N GLN A 31 11.134 -1.817 -1.335 1.00 0.00 N ATOM 402 CA GLN A 31 11.384 -1.430 -2.696 1.00 0.00 C ATOM 403 C GLN A 31 12.095 -2.537 -3.470 1.00 0.00 C ATOM 404 O GLN A 31 13.344 -2.550 -3.470 1.00 0.00 O ATOM 405 CB GLN A 31 12.191 -0.132 -2.754 1.00 0.00 C ATOM 406 CG GLN A 31 11.665 0.955 -1.830 1.00 0.00 C ATOM 407 CD GLN A 31 10.471 1.688 -2.411 1.00 0.00 C ATOM 408 OE1 GLN A 31 9.707 1.129 -3.198 1.00 0.00 O ATOM 409 NE2 GLN A 31 10.308 2.949 -2.026 1.00 0.00 N ATOM 410 OXT GLN A 31 11.396 -3.381 -4.069 1.00 0.00 O ATOM 0 H GLN A 31 10.167 -1.673 -1.045 1.00 0.00 H new ATOM 0 HA GLN A 31 10.418 -1.258 -3.170 1.00 0.00 H new ATOM 0 HB2 GLN A 31 13.228 -0.347 -2.495 1.00 0.00 H new ATOM 0 HB3 GLN A 31 12.189 0.241 -3.778 1.00 0.00 H new ATOM 0 HG2 GLN A 31 11.384 0.510 -0.875 1.00 0.00 H new ATOM 0 HG3 GLN A 31 12.462 1.670 -1.626 1.00 0.00 H new ATOM 0 HE21 GLN A 31 10.966 3.372 -1.371 1.00 0.00 H new ATOM 0 HE22 GLN A 31 9.524 3.495 -2.385 1.00 0.00 H new TER 419 GLN A 31