USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 200 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 21 THR OG1 : rot 180:sc= -1.16! USER MOD Set 1.2: A 22 THR OG1 : rot 180:sc= -0.0368 USER MOD Single : A 1 ALA N :NH3+ 165:sc= -0.0127 (180deg=-0.26) USER MOD Single : A 2 LYS NZ :NH3+ -161:sc= -0.98 (180deg=-1.39) USER MOD Single : A 4 ASN : amide:sc=-0.00229 X(o=-0.0023,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 171:sc= 0.222 (180deg=0.19) USER MOD Single : A 11 LYS NZ :NH3+ 159:sc= 0.8 (180deg=0.169!) USER MOD Single : A 15 GLN : amide:sc= -3.85! C(o=-3.9!,f=-3.6!) USER MOD Single : A 17 ASN : amide:sc= -13.8! C(o=-14!,f=-17!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.00304 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 8.150 14.789 3.644 1.00 0.00 N ATOM 2 CA ALA A 1 6.853 14.460 4.213 1.00 0.00 C ATOM 3 C ALA A 1 6.397 13.101 3.680 1.00 0.00 C ATOM 4 O ALA A 1 5.228 12.923 3.342 1.00 0.00 O ATOM 5 CB ALA A 1 5.857 15.576 3.891 1.00 0.00 C ATOM 0 H1 ALA A 1 8.348 15.799 3.793 1.00 0.00 H new ATOM 0 H2 ALA A 1 8.887 14.220 4.107 1.00 0.00 H new ATOM 0 H3 ALA A 1 8.144 14.584 2.624 1.00 0.00 H new ATOM 0 HA ALA A 1 6.918 14.383 5.298 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.884 15.330 4.317 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.212 16.515 4.316 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.764 15.680 2.810 1.00 0.00 H new ATOM 11 N LYS A 2 7.344 12.175 3.620 1.00 0.00 N ATOM 12 CA LYS A 2 7.054 10.837 3.134 1.00 0.00 C ATOM 13 C LYS A 2 5.976 10.202 4.014 1.00 0.00 C ATOM 14 O LYS A 2 5.029 10.873 4.423 1.00 0.00 O ATOM 15 CB LYS A 2 8.338 10.012 3.041 1.00 0.00 C ATOM 16 CG LYS A 2 8.851 9.636 4.433 1.00 0.00 C ATOM 17 CD LYS A 2 9.459 10.850 5.139 1.00 0.00 C ATOM 18 CE LYS A 2 8.430 11.531 6.043 1.00 0.00 C ATOM 19 NZ LYS A 2 8.579 11.064 7.440 1.00 0.00 N ATOM 0 H LYS A 2 8.313 12.326 3.900 1.00 0.00 H new ATOM 0 HA LYS A 2 6.655 10.877 2.121 1.00 0.00 H new ATOM 0 HB2 LYS A 2 8.152 9.108 2.462 1.00 0.00 H new ATOM 0 HB3 LYS A 2 9.102 10.580 2.509 1.00 0.00 H new ATOM 0 HG2 LYS A 2 8.032 9.236 5.031 1.00 0.00 H new ATOM 0 HG3 LYS A 2 9.599 8.848 4.348 1.00 0.00 H new ATOM 0 HD2 LYS A 2 10.319 10.538 5.732 1.00 0.00 H new ATOM 0 HD3 LYS A 2 9.824 11.561 4.398 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.558 12.613 5.999 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.423 11.314 5.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.707 11.267 7.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.757 10.039 7.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 9.378 11.557 7.887 1.00 0.00 H new ATOM 33 N VAL A 3 6.156 8.916 4.280 1.00 0.00 N ATOM 34 CA VAL A 3 5.210 8.183 5.104 1.00 0.00 C ATOM 35 C VAL A 3 4.042 7.712 4.236 1.00 0.00 C ATOM 36 O VAL A 3 3.266 6.851 4.648 1.00 0.00 O ATOM 37 CB VAL A 3 4.767 9.047 6.286 1.00 0.00 C ATOM 38 CG1 VAL A 3 4.283 8.178 7.450 1.00 0.00 C ATOM 39 CG2 VAL A 3 5.891 9.984 6.732 1.00 0.00 C ATOM 0 H VAL A 3 6.943 8.363 3.939 1.00 0.00 H new ATOM 0 HA VAL A 3 5.679 7.294 5.526 1.00 0.00 H new ATOM 0 HB VAL A 3 3.930 9.662 5.956 1.00 0.00 H new ATOM 0 HG11 VAL A 3 3.974 8.817 8.277 1.00 0.00 H new ATOM 0 HG12 VAL A 3 3.438 7.572 7.124 1.00 0.00 H new ATOM 0 HG13 VAL A 3 5.092 7.526 7.778 1.00 0.00 H new ATOM 0 HG21 VAL A 3 5.550 10.587 7.574 1.00 0.00 H new ATOM 0 HG22 VAL A 3 6.757 9.395 7.035 1.00 0.00 H new ATOM 0 HG23 VAL A 3 6.168 10.638 5.906 1.00 0.00 H new ATOM 49 N ASN A 4 3.952 8.298 3.050 1.00 0.00 N ATOM 50 CA ASN A 4 2.891 7.950 2.122 1.00 0.00 C ATOM 51 C ASN A 4 3.461 7.060 1.015 1.00 0.00 C ATOM 52 O ASN A 4 2.779 6.164 0.520 1.00 0.00 O ATOM 53 CB ASN A 4 2.299 9.199 1.467 1.00 0.00 C ATOM 54 CG ASN A 4 1.179 9.789 2.326 1.00 0.00 C ATOM 55 OD1 ASN A 4 0.009 9.745 1.982 1.00 0.00 O ATOM 56 ND2 ASN A 4 1.600 10.343 3.460 1.00 0.00 N ATOM 0 H ASN A 4 4.597 9.012 2.712 1.00 0.00 H new ATOM 0 HA ASN A 4 2.111 7.433 2.680 1.00 0.00 H new ATOM 0 HB2 ASN A 4 3.082 9.944 1.322 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.911 8.947 0.480 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.929 10.765 4.102 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.594 10.346 3.688 1.00 0.00 H new ATOM 63 N ILE A 5 4.706 7.340 0.656 1.00 0.00 N ATOM 64 CA ILE A 5 5.375 6.577 -0.384 1.00 0.00 C ATOM 65 C ILE A 5 4.782 5.168 -0.438 1.00 0.00 C ATOM 66 O ILE A 5 4.227 4.763 -1.459 1.00 0.00 O ATOM 67 CB ILE A 5 6.891 6.600 -0.173 1.00 0.00 C ATOM 68 CG1 ILE A 5 7.261 6.033 1.199 1.00 0.00 C ATOM 69 CG2 ILE A 5 7.453 8.006 -0.384 1.00 0.00 C ATOM 70 CD1 ILE A 5 6.435 6.690 2.305 1.00 0.00 C ATOM 0 H ILE A 5 5.269 8.085 1.067 1.00 0.00 H new ATOM 0 HA ILE A 5 5.205 7.031 -1.360 1.00 0.00 H new ATOM 0 HB ILE A 5 7.351 5.956 -0.922 1.00 0.00 H new ATOM 0 HG12 ILE A 5 7.095 4.956 1.208 1.00 0.00 H new ATOM 0 HG13 ILE A 5 8.322 6.194 1.389 1.00 0.00 H new ATOM 0 HG21 ILE A 5 8.532 7.994 -0.228 1.00 0.00 H new ATOM 0 HG22 ILE A 5 7.237 8.335 -1.400 1.00 0.00 H new ATOM 0 HG23 ILE A 5 6.991 8.693 0.326 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.718 6.269 3.270 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.622 7.764 2.309 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.376 6.507 2.126 1.00 0.00 H new ATOM 82 N LYS A 6 4.919 4.459 0.673 1.00 0.00 N ATOM 83 CA LYS A 6 4.404 3.104 0.765 1.00 0.00 C ATOM 84 C LYS A 6 4.456 2.449 -0.617 1.00 0.00 C ATOM 85 O LYS A 6 3.454 1.915 -1.093 1.00 0.00 O ATOM 86 CB LYS A 6 3.010 3.103 1.394 1.00 0.00 C ATOM 87 CG LYS A 6 3.097 3.166 2.920 1.00 0.00 C ATOM 88 CD LYS A 6 3.380 4.594 3.394 1.00 0.00 C ATOM 89 CE LYS A 6 4.558 4.625 4.368 1.00 0.00 C ATOM 90 NZ LYS A 6 4.084 4.464 5.761 1.00 0.00 N ATOM 0 H LYS A 6 5.380 4.798 1.517 1.00 0.00 H new ATOM 0 HA LYS A 6 5.027 2.503 1.427 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.439 3.954 1.023 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.472 2.204 1.094 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.163 2.813 3.356 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.885 2.499 3.271 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.597 5.230 2.535 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.493 5.003 3.878 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.261 3.829 4.123 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.096 5.568 4.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.900 4.334 6.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.555 5.312 6.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.463 3.632 5.822 1.00 0.00 H new ATOM 104 N PRO A 7 5.665 2.510 -1.237 1.00 0.00 N ATOM 105 CA PRO A 7 5.859 1.930 -2.555 1.00 0.00 C ATOM 106 C PRO A 7 5.941 0.404 -2.475 1.00 0.00 C ATOM 107 O PRO A 7 5.644 -0.289 -3.447 1.00 0.00 O ATOM 108 CB PRO A 7 7.137 2.565 -3.080 1.00 0.00 C ATOM 109 CG PRO A 7 7.857 3.121 -1.862 1.00 0.00 C ATOM 110 CD PRO A 7 6.872 3.133 -0.704 1.00 0.00 C ATOM 0 HA PRO A 7 5.025 2.128 -3.228 1.00 0.00 H new ATOM 0 HB2 PRO A 7 7.754 1.830 -3.597 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.915 3.355 -3.797 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.725 2.508 -1.619 1.00 0.00 H new ATOM 0 HG3 PRO A 7 8.224 4.128 -2.062 1.00 0.00 H new ATOM 0 HD2 PRO A 7 7.259 2.579 0.151 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.675 4.149 -0.362 1.00 0.00 H new ATOM 118 N LEU A 8 6.343 -0.076 -1.307 1.00 0.00 N ATOM 119 CA LEU A 8 6.466 -1.506 -1.088 1.00 0.00 C ATOM 120 C LEU A 8 5.397 -1.958 -0.089 1.00 0.00 C ATOM 121 O LEU A 8 4.950 -3.103 -0.130 1.00 0.00 O ATOM 122 CB LEU A 8 7.892 -1.863 -0.665 1.00 0.00 C ATOM 123 CG LEU A 8 8.868 -2.179 -1.800 1.00 0.00 C ATOM 124 CD1 LEU A 8 10.238 -1.549 -1.536 1.00 0.00 C ATOM 125 CD2 LEU A 8 8.967 -3.687 -2.036 1.00 0.00 C ATOM 0 H LEU A 8 6.588 0.501 -0.502 1.00 0.00 H new ATOM 0 HA LEU A 8 6.288 -2.050 -2.016 1.00 0.00 H new ATOM 0 HB2 LEU A 8 8.296 -1.033 -0.085 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.848 -2.725 0.000 1.00 0.00 H new ATOM 0 HG LEU A 8 8.480 -1.735 -2.717 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.913 -1.789 -2.358 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.132 -0.467 -1.457 1.00 0.00 H new ATOM 0 HD13 LEU A 8 10.646 -1.942 -0.605 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.667 -3.883 -2.848 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.319 -4.175 -1.127 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.985 -4.079 -2.301 1.00 0.00 H new ATOM 137 N GLU A 9 5.020 -1.035 0.783 1.00 0.00 N ATOM 138 CA GLU A 9 4.014 -1.326 1.790 1.00 0.00 C ATOM 139 C GLU A 9 2.619 -1.324 1.161 1.00 0.00 C ATOM 140 O GLU A 9 1.660 -1.801 1.766 1.00 0.00 O ATOM 141 CB GLU A 9 4.093 -0.329 2.948 1.00 0.00 C ATOM 142 CG GLU A 9 2.711 0.231 3.287 1.00 0.00 C ATOM 143 CD GLU A 9 2.728 0.958 4.632 1.00 0.00 C ATOM 144 OE1 GLU A 9 3.823 1.014 5.233 1.00 0.00 O ATOM 145 OE2 GLU A 9 1.646 1.442 5.031 1.00 0.00 O ATOM 0 H GLU A 9 5.393 -0.086 0.813 1.00 0.00 H new ATOM 0 HA GLU A 9 4.209 -2.319 2.194 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.516 -0.819 3.825 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.765 0.488 2.684 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.391 0.917 2.503 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.984 -0.580 3.317 1.00 0.00 H new ATOM 153 N ASP A 10 2.548 -0.781 -0.046 1.00 0.00 N ATOM 154 CA ASP A 10 1.286 -0.711 -0.763 1.00 0.00 C ATOM 155 C ASP A 10 1.181 -1.901 -1.718 1.00 0.00 C ATOM 156 O ASP A 10 0.122 -2.152 -2.290 1.00 0.00 O ATOM 157 CB ASP A 10 1.195 0.571 -1.592 1.00 0.00 C ATOM 158 CG ASP A 10 0.932 1.844 -0.786 1.00 0.00 C ATOM 159 OD1 ASP A 10 0.456 1.703 0.361 1.00 0.00 O ATOM 160 OD2 ASP A 10 1.212 2.932 -1.337 1.00 0.00 O ATOM 0 H ASP A 10 3.344 -0.385 -0.545 1.00 0.00 H new ATOM 0 HA ASP A 10 0.480 -0.724 -0.030 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.126 0.695 -2.145 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.400 0.454 -2.328 1.00 0.00 H new ATOM 166 N LYS A 11 2.296 -2.603 -1.864 1.00 0.00 N ATOM 167 CA LYS A 11 2.344 -3.760 -2.740 1.00 0.00 C ATOM 168 C LYS A 11 2.224 -5.035 -1.901 1.00 0.00 C ATOM 169 O LYS A 11 1.761 -6.064 -2.393 1.00 0.00 O ATOM 170 CB LYS A 11 3.595 -3.718 -3.618 1.00 0.00 C ATOM 171 CG LYS A 11 4.066 -2.277 -3.831 1.00 0.00 C ATOM 172 CD LYS A 11 3.366 -1.642 -5.033 1.00 0.00 C ATOM 173 CE LYS A 11 3.603 -0.132 -5.072 1.00 0.00 C ATOM 174 NZ LYS A 11 4.874 0.176 -5.764 1.00 0.00 N ATOM 0 H LYS A 11 3.174 -2.392 -1.389 1.00 0.00 H new ATOM 0 HA LYS A 11 1.500 -3.750 -3.429 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.391 -4.300 -3.152 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.383 -4.182 -4.582 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.864 -1.689 -2.936 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.145 -2.263 -3.985 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.734 -2.095 -5.954 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.296 -1.844 -4.984 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.775 0.359 -5.584 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.630 0.264 -4.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.858 1.161 -6.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.668 0.046 -5.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.990 -0.462 -6.577 1.00 0.00 H new ATOM 188 N ILE A 12 2.648 -4.925 -0.651 1.00 0.00 N ATOM 189 CA ILE A 12 2.595 -6.056 0.260 1.00 0.00 C ATOM 190 C ILE A 12 1.276 -6.017 1.036 1.00 0.00 C ATOM 191 O ILE A 12 0.865 -7.020 1.618 1.00 0.00 O ATOM 192 CB ILE A 12 3.834 -6.083 1.154 1.00 0.00 C ATOM 193 CG1 ILE A 12 3.951 -4.794 1.971 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.097 -6.355 0.334 1.00 0.00 C ATOM 195 CD1 ILE A 12 2.992 -4.812 3.162 1.00 0.00 C ATOM 0 H ILE A 12 3.030 -4.070 -0.247 1.00 0.00 H new ATOM 0 HA ILE A 12 2.612 -6.994 -0.295 1.00 0.00 H new ATOM 0 HB ILE A 12 3.724 -6.905 1.861 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.975 -4.675 2.326 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.732 -3.935 1.336 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.964 -6.369 0.995 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.006 -7.320 -0.165 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.222 -5.571 -0.412 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.095 -3.885 3.726 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.967 -4.906 2.803 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.229 -5.658 3.807 1.00 0.00 H new ATOM 207 N LEU A 13 0.652 -4.848 1.021 1.00 0.00 N ATOM 208 CA LEU A 13 -0.611 -4.665 1.717 1.00 0.00 C ATOM 209 C LEU A 13 -1.765 -4.949 0.754 1.00 0.00 C ATOM 210 O LEU A 13 -2.612 -5.797 1.029 1.00 0.00 O ATOM 211 CB LEU A 13 -0.671 -3.278 2.360 1.00 0.00 C ATOM 212 CG LEU A 13 0.204 -3.072 3.596 1.00 0.00 C ATOM 213 CD1 LEU A 13 -0.013 -1.682 4.197 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.025 -4.183 4.624 1.00 0.00 C ATOM 0 H LEU A 13 0.997 -4.018 0.538 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.701 -5.376 2.539 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.386 -2.540 1.611 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.706 -3.071 2.634 1.00 0.00 H new ATOM 0 HG LEU A 13 1.248 -3.130 3.287 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.622 -1.562 5.075 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.242 -0.922 3.458 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.058 -1.570 4.487 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.610 -4.011 5.493 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.070 -4.183 4.933 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.222 -5.147 4.179 1.00 0.00 H new ATOM 226 N VAL A 14 -1.760 -4.223 -0.354 1.00 0.00 N ATOM 227 CA VAL A 14 -2.797 -4.386 -1.360 1.00 0.00 C ATOM 228 C VAL A 14 -3.142 -5.870 -1.492 1.00 0.00 C ATOM 229 O VAL A 14 -4.247 -6.219 -1.908 1.00 0.00 O ATOM 230 CB VAL A 14 -2.349 -3.756 -2.679 1.00 0.00 C ATOM 231 CG1 VAL A 14 -2.916 -4.525 -3.874 1.00 0.00 C ATOM 232 CG2 VAL A 14 -2.741 -2.277 -2.742 1.00 0.00 C ATOM 0 H VAL A 14 -1.055 -3.521 -0.578 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.707 -3.866 -1.060 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.262 -3.816 -2.727 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.582 -4.056 -4.800 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.565 -5.557 -3.843 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.005 -4.511 -3.832 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.411 -1.853 -3.690 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.824 -2.184 -2.661 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.268 -1.740 -1.920 1.00 0.00 H new ATOM 242 N GLN A 15 -2.179 -6.705 -1.132 1.00 0.00 N ATOM 243 CA GLN A 15 -2.367 -8.144 -1.208 1.00 0.00 C ATOM 244 C GLN A 15 -3.252 -8.624 -0.055 1.00 0.00 C ATOM 245 O GLN A 15 -4.300 -9.226 -0.281 1.00 0.00 O ATOM 246 CB GLN A 15 -1.023 -8.874 -1.207 1.00 0.00 C ATOM 247 CG GLN A 15 0.136 -7.889 -1.366 1.00 0.00 C ATOM 248 CD GLN A 15 1.408 -8.605 -1.826 1.00 0.00 C ATOM 249 OE1 GLN A 15 1.771 -8.596 -2.991 1.00 0.00 O ATOM 250 NE2 GLN A 15 2.061 -9.228 -0.849 1.00 0.00 N ATOM 0 H GLN A 15 -1.265 -6.412 -0.786 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.868 -8.376 -2.148 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.908 -9.430 -0.276 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.000 -9.602 -2.018 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.133 -7.119 -2.089 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.321 -7.385 -0.418 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.702 -9.196 0.105 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.920 -9.738 -1.054 1.00 0.00 H new ATOM 259 N ALA A 16 -2.796 -8.340 1.157 1.00 0.00 N ATOM 260 CA ALA A 16 -3.534 -8.734 2.344 1.00 0.00 C ATOM 261 C ALA A 16 -4.706 -7.773 2.555 1.00 0.00 C ATOM 262 O ALA A 16 -5.562 -8.011 3.407 1.00 0.00 O ATOM 263 CB ALA A 16 -2.587 -8.769 3.545 1.00 0.00 C ATOM 0 H ALA A 16 -1.925 -7.842 1.341 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.947 -9.736 2.223 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.140 -9.065 4.436 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.789 -9.488 3.358 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.156 -7.780 3.697 1.00 0.00 H new ATOM 269 N ASN A 17 -4.708 -6.711 1.765 1.00 0.00 N ATOM 270 CA ASN A 17 -5.761 -5.715 1.853 1.00 0.00 C ATOM 271 C ASN A 17 -6.830 -6.012 0.800 1.00 0.00 C ATOM 272 O ASN A 17 -8.009 -5.733 1.010 1.00 0.00 O ATOM 273 CB ASN A 17 -5.215 -4.310 1.587 1.00 0.00 C ATOM 274 CG ASN A 17 -4.278 -3.864 2.711 1.00 0.00 C ATOM 275 OD1 ASN A 17 -4.472 -2.840 3.347 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.255 -4.686 2.921 1.00 0.00 N ATOM 0 H ASN A 17 -3.996 -6.518 1.060 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.179 -5.756 2.859 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.681 -4.297 0.637 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.042 -3.606 1.497 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.574 -4.476 3.650 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.151 -5.527 2.353 1.00 0.00 H new ATOM 283 N GLU A 18 -6.379 -6.578 -0.311 1.00 0.00 N ATOM 284 CA GLU A 18 -7.282 -6.919 -1.396 1.00 0.00 C ATOM 285 C GLU A 18 -7.324 -5.788 -2.427 1.00 0.00 C ATOM 286 O GLU A 18 -7.905 -5.941 -3.500 1.00 0.00 O ATOM 287 CB GLU A 18 -8.684 -7.229 -0.868 1.00 0.00 C ATOM 288 CG GLU A 18 -9.636 -6.057 -1.117 1.00 0.00 C ATOM 289 CD GLU A 18 -11.041 -6.373 -0.600 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.764 -5.400 -0.291 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.361 -7.579 -0.525 1.00 0.00 O ATOM 0 H GLU A 18 -5.400 -6.808 -0.482 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.906 -7.818 -1.884 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -9.070 -8.125 -1.354 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.635 -7.442 0.200 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.255 -5.163 -0.623 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.678 -5.838 -2.184 1.00 0.00 H new ATOM 299 N ALA A 19 -6.697 -4.677 -2.065 1.00 0.00 N ATOM 300 CA ALA A 19 -6.655 -3.522 -2.945 1.00 0.00 C ATOM 301 C ALA A 19 -7.054 -2.272 -2.158 1.00 0.00 C ATOM 302 O ALA A 19 -7.088 -1.172 -2.706 1.00 0.00 O ATOM 303 CB ALA A 19 -7.562 -3.765 -4.153 1.00 0.00 C ATOM 0 H ALA A 19 -6.215 -4.553 -1.175 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.645 -3.365 -3.323 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.530 -2.898 -4.813 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.218 -4.646 -4.695 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.585 -3.925 -3.813 1.00 0.00 H new ATOM 309 N GLU A 20 -7.345 -2.484 -0.881 1.00 0.00 N ATOM 310 CA GLU A 20 -7.742 -1.387 -0.013 1.00 0.00 C ATOM 311 C GLU A 20 -6.508 -0.617 0.464 1.00 0.00 C ATOM 312 O GLU A 20 -6.080 0.338 -0.182 1.00 0.00 O ATOM 313 CB GLU A 20 -8.563 -1.896 1.173 1.00 0.00 C ATOM 314 CG GLU A 20 -9.877 -2.521 0.700 1.00 0.00 C ATOM 315 CD GLU A 20 -11.025 -2.161 1.648 1.00 0.00 C ATOM 316 OE1 GLU A 20 -10.726 -1.933 2.839 1.00 0.00 O ATOM 317 OE2 GLU A 20 -12.174 -2.124 1.157 1.00 0.00 O ATOM 0 H GLU A 20 -7.314 -3.397 -0.428 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.374 -0.707 -0.584 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -7.985 -2.633 1.731 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -8.772 -1.072 1.856 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.108 -2.173 -0.307 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -9.771 -3.604 0.646 1.00 0.00 H new ATOM 325 N THR A 21 -5.971 -1.062 1.590 1.00 0.00 N ATOM 326 CA THR A 21 -4.796 -0.427 2.162 1.00 0.00 C ATOM 327 C THR A 21 -4.912 1.096 2.065 1.00 0.00 C ATOM 328 O THR A 21 -5.456 1.739 2.961 1.00 0.00 O ATOM 329 CB THR A 21 -3.562 -0.989 1.452 1.00 0.00 C ATOM 330 OG1 THR A 21 -2.707 0.140 1.298 1.00 0.00 O ATOM 331 CG2 THR A 21 -3.862 -1.427 0.017 1.00 0.00 C ATOM 0 H THR A 21 -6.328 -1.855 2.122 1.00 0.00 H new ATOM 0 HA THR A 21 -4.706 -0.647 3.226 1.00 0.00 H new ATOM 0 HB THR A 21 -3.172 -1.836 2.016 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.881 -0.134 0.847 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.954 -1.818 -0.442 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.627 -2.203 0.026 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.219 -0.572 -0.557 1.00 0.00 H new ATOM 339 N THR A 22 -4.393 1.627 0.968 1.00 0.00 N ATOM 340 CA THR A 22 -4.432 3.062 0.741 1.00 0.00 C ATOM 341 C THR A 22 -4.758 3.363 -0.723 1.00 0.00 C ATOM 342 O THR A 22 -5.781 3.976 -1.022 1.00 0.00 O ATOM 343 CB THR A 22 -3.095 3.650 1.199 1.00 0.00 C ATOM 344 OG1 THR A 22 -3.096 3.457 2.611 1.00 0.00 O ATOM 345 CG2 THR A 22 -3.036 5.169 1.031 1.00 0.00 C ATOM 0 H THR A 22 -3.943 1.090 0.227 1.00 0.00 H new ATOM 0 HA THR A 22 -5.226 3.532 1.321 1.00 0.00 H new ATOM 0 HB THR A 22 -2.284 3.190 0.634 1.00 0.00 H new ATOM 0 HG1 THR A 22 -2.263 3.809 2.990 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.067 5.535 1.370 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.173 5.424 -0.020 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.826 5.631 1.622 1.00 0.00 H new ATOM 353 N THR A 23 -3.867 2.918 -1.597 1.00 0.00 N ATOM 354 CA THR A 23 -4.048 3.130 -3.024 1.00 0.00 C ATOM 355 C THR A 23 -4.970 2.060 -3.611 1.00 0.00 C ATOM 356 O THR A 23 -5.748 1.442 -2.887 1.00 0.00 O ATOM 357 CB THR A 23 -2.664 3.165 -3.674 1.00 0.00 C ATOM 358 OG1 THR A 23 -2.144 1.856 -3.454 1.00 0.00 O ATOM 359 CG2 THR A 23 -1.689 4.083 -2.934 1.00 0.00 C ATOM 0 H THR A 23 -3.018 2.412 -1.345 1.00 0.00 H new ATOM 0 HA THR A 23 -4.541 4.081 -3.224 1.00 0.00 H new ATOM 0 HB THR A 23 -2.758 3.497 -4.708 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.248 1.790 -3.846 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.723 4.070 -3.438 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.081 5.100 -2.927 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.568 3.734 -1.909 1.00 0.00 H new ATOM 367 N ALA A 24 -4.849 1.874 -4.917 1.00 0.00 N ATOM 368 CA ALA A 24 -5.663 0.889 -5.610 1.00 0.00 C ATOM 369 C ALA A 24 -4.950 0.456 -6.892 1.00 0.00 C ATOM 370 O ALA A 24 -4.407 1.290 -7.615 1.00 0.00 O ATOM 371 CB ALA A 24 -7.051 1.472 -5.883 1.00 0.00 C ATOM 0 H ALA A 24 -4.200 2.388 -5.513 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.799 0.001 -4.992 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.660 0.733 -6.403 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.527 1.736 -4.939 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.956 2.364 -6.503 1.00 0.00 H new ATOM 377 N SER A 25 -4.974 -0.846 -7.135 1.00 0.00 N ATOM 378 CA SER A 25 -4.337 -1.400 -8.317 1.00 0.00 C ATOM 379 C SER A 25 -5.265 -1.262 -9.526 1.00 0.00 C ATOM 380 O SER A 25 -6.412 -0.837 -9.386 1.00 0.00 O ATOM 381 CB SER A 25 -3.958 -2.867 -8.104 1.00 0.00 C ATOM 382 OG SER A 25 -2.581 -3.019 -7.771 1.00 0.00 O ATOM 0 H SER A 25 -5.425 -1.534 -6.532 1.00 0.00 H new ATOM 0 HA SER A 25 -3.421 -0.840 -8.504 1.00 0.00 H new ATOM 0 HB2 SER A 25 -4.572 -3.288 -7.308 1.00 0.00 H new ATOM 0 HB3 SER A 25 -4.177 -3.433 -9.009 1.00 0.00 H new ATOM 0 HG SER A 25 -2.379 -3.969 -7.641 1.00 0.00 H new TER 388 SER A 25