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+ -127:sc= -0.0418 (180deg=-0.687) USER MOD Single : A 6 GLN : amide:sc= -2.71! C(o=-2.7!,f=-4.2!) USER MOD Single : A 9 GLN : amide:sc= -2.97 K(o=-3,f=-10!) USER MOD Single : A 20 SER OG : rot -70:sc= -0.121 USER MOD Single : A 22 GLN : amide:sc= -0.868 K(o=-0.87,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -3.99 K(o=-4,f=-5.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -16.756 -3.625 4.668 1.00 0.00 N ATOM 2 CA GLU A 1 -16.066 -2.901 3.568 1.00 0.00 C ATOM 3 C GLU A 1 -14.836 -3.667 3.091 1.00 0.00 C ATOM 4 O GLU A 1 -14.445 -4.668 3.692 1.00 0.00 O ATOM 5 CB GLU A 1 -15.661 -1.516 4.075 1.00 0.00 C ATOM 6 CG GLU A 1 -16.841 -0.645 4.476 1.00 0.00 C ATOM 7 CD GLU A 1 -17.114 0.464 3.478 1.00 0.00 C ATOM 8 OE1 GLU A 1 -16.144 0.981 2.885 1.00 0.00 O ATOM 9 OE2 GLU A 1 -18.298 0.815 3.290 1.00 0.00 O ATOM 0 H1 GLU A 1 -17.761 -3.744 4.428 1.00 0.00 H new ATOM 0 H2 GLU A 1 -16.318 -4.559 4.797 1.00 0.00 H new ATOM 0 H3 GLU A 1 -16.673 -3.079 5.549 1.00 0.00 H new ATOM 0 HA GLU A 1 -16.744 -2.808 2.720 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -14.998 -1.632 4.932 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.091 -1.006 3.298 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -17.730 -1.267 4.574 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.649 -0.208 5.456 1.00 0.00 H new ATOM 18 N ALA A 2 -14.230 -3.191 2.008 1.00 0.00 N ATOM 19 CA ALA A 2 -13.041 -3.832 1.451 1.00 0.00 C ATOM 20 C ALA A 2 -11.803 -2.985 1.640 1.00 0.00 C ATOM 21 O ALA A 2 -10.684 -3.389 1.329 1.00 0.00 O ATOM 22 CB ALA A 2 -13.240 -4.107 -0.012 1.00 0.00 C ATOM 0 H ALA A 2 -14.541 -2.364 1.498 1.00 0.00 H new ATOM 0 HA ALA A 2 -12.895 -4.769 1.988 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -12.348 -4.585 -0.417 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -14.097 -4.767 -0.145 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -13.420 -3.169 -0.537 1.00 0.00 H new ATOM 28 N GLU A 3 -12.028 -1.816 2.153 1.00 0.00 N ATOM 29 CA GLU A 3 -10.963 -0.864 2.418 1.00 0.00 C ATOM 30 C GLU A 3 -10.224 -1.202 3.676 1.00 0.00 C ATOM 31 O GLU A 3 -9.143 -0.691 3.960 1.00 0.00 O ATOM 32 CB GLU A 3 -11.536 0.502 2.576 1.00 0.00 C ATOM 33 CG GLU A 3 -12.171 1.070 1.317 1.00 0.00 C ATOM 34 CD GLU A 3 -11.656 2.455 0.978 1.00 0.00 C ATOM 35 OE1 GLU A 3 -10.578 2.551 0.353 1.00 0.00 O ATOM 36 OE2 GLU A 3 -12.330 3.443 1.336 1.00 0.00 O ATOM 0 H GLU A 3 -12.958 -1.481 2.406 1.00 0.00 H new ATOM 0 HA GLU A 3 -10.274 -0.904 1.575 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -12.286 0.478 3.367 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -10.746 1.177 2.906 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -11.975 0.399 0.481 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -13.253 1.110 1.446 1.00 0.00 H new ATOM 43 N ASP A 4 -10.817 -2.100 4.378 1.00 0.00 N ATOM 44 CA ASP A 4 -10.275 -2.624 5.605 1.00 0.00 C ATOM 45 C ASP A 4 -9.698 -3.947 5.265 1.00 0.00 C ATOM 46 O ASP A 4 -9.158 -4.680 6.093 1.00 0.00 O ATOM 47 CB ASP A 4 -11.368 -2.778 6.644 1.00 0.00 C ATOM 48 CG ASP A 4 -10.831 -3.160 8.009 1.00 0.00 C ATOM 49 OD1 ASP A 4 -10.647 -4.370 8.257 1.00 0.00 O ATOM 50 OD2 ASP A 4 -10.596 -2.249 8.831 1.00 0.00 O ATOM 0 H ASP A 4 -11.715 -2.508 4.119 1.00 0.00 H new ATOM 0 HA ASP A 4 -9.523 -1.956 6.025 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -11.921 -1.842 6.725 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -12.075 -3.538 6.311 1.00 0.00 H new ATOM 55 N LEU A 5 -9.842 -4.217 3.997 1.00 0.00 N ATOM 56 CA LEU A 5 -9.368 -5.438 3.426 1.00 0.00 C ATOM 57 C LEU A 5 -7.926 -5.296 2.988 1.00 0.00 C ATOM 58 O LEU A 5 -7.193 -6.278 2.871 1.00 0.00 O ATOM 59 CB LEU A 5 -10.243 -5.899 2.283 1.00 0.00 C ATOM 60 CG LEU A 5 -10.831 -7.300 2.470 1.00 0.00 C ATOM 61 CD1 LEU A 5 -10.715 -7.790 3.910 1.00 0.00 C ATOM 62 CD2 LEU A 5 -12.277 -7.297 2.059 1.00 0.00 C ATOM 0 H LEU A 5 -10.294 -3.590 3.331 1.00 0.00 H new ATOM 0 HA LEU A 5 -9.418 -6.206 4.197 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -11.060 -5.188 2.155 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -9.659 -5.882 1.363 1.00 0.00 H new ATOM 0 HG LEU A 5 -10.257 -7.982 1.843 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -11.146 -8.788 3.991 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -9.665 -7.824 4.199 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -11.251 -7.109 4.570 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -12.695 -8.295 2.192 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -12.829 -6.587 2.675 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -12.357 -7.007 1.011 1.00 0.00 H new ATOM 74 N GLN A 6 -7.529 -4.053 2.741 1.00 0.00 N ATOM 75 CA GLN A 6 -6.180 -3.759 2.307 1.00 0.00 C ATOM 76 C GLN A 6 -5.639 -2.511 2.980 1.00 0.00 C ATOM 77 O GLN A 6 -4.485 -2.482 3.395 1.00 0.00 O ATOM 78 CB GLN A 6 -6.151 -3.580 0.796 1.00 0.00 C ATOM 79 CG GLN A 6 -6.958 -4.619 0.030 1.00 0.00 C ATOM 80 CD GLN A 6 -8.278 -4.078 -0.488 1.00 0.00 C ATOM 81 OE1 GLN A 6 -9.289 -4.780 -0.499 1.00 0.00 O ATOM 82 NE2 GLN A 6 -8.274 -2.824 -0.923 1.00 0.00 N ATOM 0 H GLN A 6 -8.129 -3.234 2.836 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.546 -4.599 2.591 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -6.531 -2.588 0.551 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -5.116 -3.617 0.457 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -6.366 -4.984 -0.809 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -7.151 -5.473 0.680 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -7.413 -2.278 -0.896 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -9.132 -2.407 -1.284 1.00 0.00 H new ATOM 91 N VAL A 7 -6.469 -1.474 3.056 1.00 0.00 N ATOM 92 CA VAL A 7 -6.079 -0.199 3.656 1.00 0.00 C ATOM 93 C VAL A 7 -4.788 0.360 3.046 1.00 0.00 C ATOM 94 O VAL A 7 -4.331 1.435 3.433 1.00 0.00 O ATOM 95 CB VAL A 7 -5.936 -0.304 5.192 1.00 0.00 C ATOM 96 CG1 VAL A 7 -7.224 -0.812 5.803 1.00 0.00 C ATOM 97 CG2 VAL A 7 -4.791 -1.213 5.584 1.00 0.00 C ATOM 0 H VAL A 7 -7.427 -1.492 2.705 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.887 0.497 3.432 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.721 0.695 5.572 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -7.111 -0.882 6.885 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -8.035 -0.123 5.567 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.455 -1.797 5.398 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.721 -1.262 6.671 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.967 -2.212 5.186 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -3.859 -0.820 5.178 1.00 0.00 H new ATOM 107 N GLY A 8 -4.214 -0.356 2.075 1.00 0.00 N ATOM 108 CA GLY A 8 -3.006 0.110 1.423 1.00 0.00 C ATOM 109 C GLY A 8 -1.787 0.120 2.330 1.00 0.00 C ATOM 110 O GLY A 8 -0.924 0.989 2.203 1.00 0.00 O ATOM 0 H GLY A 8 -4.568 -1.249 1.732 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.801 -0.525 0.561 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.174 1.118 1.044 1.00 0.00 H new ATOM 114 N GLN A 9 -1.705 -0.847 3.238 1.00 0.00 N ATOM 115 CA GLN A 9 -0.572 -0.938 4.151 1.00 0.00 C ATOM 116 C GLN A 9 -0.542 -2.298 4.843 1.00 0.00 C ATOM 117 O GLN A 9 -0.132 -2.411 5.998 1.00 0.00 O ATOM 118 CB GLN A 9 -0.627 0.185 5.190 1.00 0.00 C ATOM 119 CG GLN A 9 -1.723 0.006 6.228 1.00 0.00 C ATOM 120 CD GLN A 9 -2.572 1.250 6.405 1.00 0.00 C ATOM 121 OE1 GLN A 9 -3.792 1.169 6.545 1.00 0.00 O ATOM 122 NE2 GLN A 9 -1.928 2.412 6.399 1.00 0.00 N ATOM 0 H GLN A 9 -2.407 -1.576 3.361 1.00 0.00 H new ATOM 0 HA GLN A 9 0.342 -0.828 3.568 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.336 0.245 5.698 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -0.777 1.135 4.677 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.363 -0.826 5.935 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.272 -0.260 7.184 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -0.915 2.433 6.280 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.446 3.283 6.513 1.00 0.00 H new ATOM 131 N VAL A 10 -0.984 -3.326 4.125 1.00 0.00 N ATOM 132 CA VAL A 10 -1.012 -4.684 4.669 1.00 0.00 C ATOM 133 C VAL A 10 -1.077 -5.742 3.560 1.00 0.00 C ATOM 134 O VAL A 10 -0.646 -6.877 3.763 1.00 0.00 O ATOM 135 CB VAL A 10 -2.191 -4.888 5.666 1.00 0.00 C ATOM 136 CG1 VAL A 10 -3.019 -3.620 5.807 1.00 0.00 C ATOM 137 CG2 VAL A 10 -3.080 -6.058 5.257 1.00 0.00 C ATOM 0 H VAL A 10 -1.327 -3.247 3.168 1.00 0.00 H new ATOM 0 HA VAL A 10 -0.077 -4.813 5.214 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.751 -5.123 6.635 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.834 -3.794 6.509 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.387 -2.812 6.177 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.430 -3.344 4.836 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.891 -6.168 5.977 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.497 -5.870 4.267 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.489 -6.973 5.234 1.00 0.00 H new ATOM 147 N GLU A 11 -1.619 -5.381 2.396 1.00 0.00 N ATOM 148 CA GLU A 11 -1.735 -6.298 1.297 1.00 0.00 C ATOM 149 C GLU A 11 -1.863 -5.495 0.020 1.00 0.00 C ATOM 150 O GLU A 11 -1.248 -5.827 -0.988 1.00 0.00 O ATOM 151 CB GLU A 11 -2.946 -7.175 1.484 1.00 0.00 C ATOM 152 CG GLU A 11 -3.975 -6.782 0.501 1.00 0.00 C ATOM 153 CD GLU A 11 -5.208 -7.664 0.508 1.00 0.00 C ATOM 154 OE1 GLU A 11 -5.500 -8.269 1.561 1.00 0.00 O ATOM 155 OE2 GLU A 11 -5.882 -7.749 -0.540 1.00 0.00 O ATOM 0 H GLU A 11 -1.983 -4.448 2.204 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.854 -6.938 1.247 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.677 -8.223 1.350 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.334 -7.072 2.498 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.276 -5.753 0.698 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.535 -6.799 -0.496 1.00 0.00 H new ATOM 162 N LEU A 12 -2.664 -4.422 0.098 1.00 0.00 N ATOM 163 CA LEU A 12 -2.897 -3.526 -1.010 1.00 0.00 C ATOM 164 C LEU A 12 -2.830 -4.234 -2.355 1.00 0.00 C ATOM 165 O LEU A 12 -3.840 -4.434 -3.028 1.00 0.00 O ATOM 166 CB LEU A 12 -1.903 -2.394 -0.988 1.00 0.00 C ATOM 167 CG LEU A 12 -1.018 -2.233 0.227 1.00 0.00 C ATOM 168 CD1 LEU A 12 -0.068 -3.407 0.421 1.00 0.00 C ATOM 169 CD2 LEU A 12 -0.240 -0.990 -0.006 1.00 0.00 C ATOM 0 H LEU A 12 -3.166 -4.162 0.947 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.908 -3.135 -0.891 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.255 -2.505 -1.857 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.457 -1.464 -1.120 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.627 -2.189 1.130 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.543 -3.238 1.308 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.644 -4.324 0.547 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.578 -3.501 -0.452 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.424 -0.813 0.840 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.351 -1.096 -0.916 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.923 -0.148 -0.113 1.00 0.00 H new ATOM 181 N GLY A 13 -1.618 -4.609 -2.722 1.00 0.00 N ATOM 182 CA GLY A 13 -1.390 -5.298 -3.974 1.00 0.00 C ATOM 183 C GLY A 13 -1.635 -4.414 -5.182 1.00 0.00 C ATOM 184 O GLY A 13 -2.379 -4.786 -6.089 1.00 0.00 O ATOM 0 H GLY A 13 -0.777 -4.447 -2.168 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.364 -5.666 -4.000 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.042 -6.170 -4.028 1.00 0.00 H new ATOM 188 N GLY A 14 -1.006 -3.244 -5.194 1.00 0.00 N ATOM 189 CA GLY A 14 -1.170 -2.325 -6.306 1.00 0.00 C ATOM 190 C GLY A 14 0.043 -1.438 -6.507 1.00 0.00 C ATOM 191 O GLY A 14 1.168 -1.840 -6.210 1.00 0.00 O ATOM 0 H GLY A 14 -0.386 -2.915 -4.454 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.357 -2.892 -7.218 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.047 -1.702 -6.133 1.00 0.00 H new ATOM 195 N GLY A 15 -0.183 -0.230 -7.014 1.00 0.00 N ATOM 196 CA GLY A 15 0.914 0.691 -7.244 1.00 0.00 C ATOM 197 C GLY A 15 0.481 2.145 -7.200 1.00 0.00 C ATOM 198 O GLY A 15 0.720 2.835 -6.209 1.00 0.00 O ATOM 0 H GLY A 15 -1.104 0.126 -7.269 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.686 0.524 -6.493 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.362 0.479 -8.215 1.00 0.00 H new ATOM 202 N PRO A 16 -0.157 2.647 -8.272 1.00 0.00 N ATOM 203 CA PRO A 16 -0.607 4.038 -8.335 1.00 0.00 C ATOM 204 C PRO A 16 -1.771 4.317 -7.424 1.00 0.00 C ATOM 205 O PRO A 16 -1.702 5.120 -6.494 1.00 0.00 O ATOM 206 CB PRO A 16 -1.007 4.236 -9.798 1.00 0.00 C ATOM 207 CG PRO A 16 -1.241 2.871 -10.355 1.00 0.00 C ATOM 208 CD PRO A 16 -0.473 1.896 -9.501 1.00 0.00 C ATOM 0 HA PRO A 16 0.175 4.721 -8.004 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.906 4.848 -9.876 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.221 4.752 -10.350 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.304 2.631 -10.349 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -0.908 2.818 -11.392 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.066 1.008 -9.282 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.433 1.558 -10.003 1.00 0.00 H new ATOM 216 N GLY A 17 -2.818 3.620 -7.711 1.00 0.00 N ATOM 217 CA GLY A 17 -4.045 3.720 -6.943 1.00 0.00 C ATOM 218 C GLY A 17 -4.048 2.724 -5.809 1.00 0.00 C ATOM 219 O GLY A 17 -5.068 2.108 -5.501 1.00 0.00 O ATOM 0 H GLY A 17 -2.862 2.958 -8.485 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.150 4.730 -6.547 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.902 3.541 -7.593 1.00 0.00 H new ATOM 223 N ALA A 18 -2.878 2.555 -5.208 1.00 0.00 N ATOM 224 CA ALA A 18 -2.679 1.637 -4.138 1.00 0.00 C ATOM 225 C ALA A 18 -2.424 2.363 -2.834 1.00 0.00 C ATOM 226 O ALA A 18 -3.315 2.975 -2.244 1.00 0.00 O ATOM 227 CB ALA A 18 -1.534 0.708 -4.519 1.00 0.00 C ATOM 0 H ALA A 18 -2.037 3.070 -5.469 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.579 1.044 -3.976 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.362 -0.006 -3.714 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.790 0.171 -5.432 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.630 1.294 -4.684 1.00 0.00 H new ATOM 233 N GLY A 19 -1.202 2.277 -2.413 1.00 0.00 N ATOM 234 CA GLY A 19 -0.765 2.907 -1.183 1.00 0.00 C ATOM 235 C GLY A 19 0.242 4.012 -1.428 1.00 0.00 C ATOM 236 O GLY A 19 1.273 4.081 -0.760 1.00 0.00 O ATOM 0 H GLY A 19 -0.468 1.769 -2.906 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.630 3.316 -0.660 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.324 2.155 -0.529 1.00 0.00 H new ATOM 240 N SER A 20 -0.059 4.878 -2.392 1.00 0.00 N ATOM 241 CA SER A 20 0.823 5.990 -2.734 1.00 0.00 C ATOM 242 C SER A 20 2.068 5.493 -3.466 1.00 0.00 C ATOM 243 O SER A 20 2.108 4.357 -3.939 1.00 0.00 O ATOM 244 CB SER A 20 1.222 6.769 -1.474 1.00 0.00 C ATOM 245 OG SER A 20 2.417 6.257 -0.910 1.00 0.00 O ATOM 0 H SER A 20 -0.910 4.830 -2.952 1.00 0.00 H new ATOM 0 HA SER A 20 0.279 6.659 -3.400 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.356 7.822 -1.722 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.418 6.714 -0.740 1.00 0.00 H new ATOM 0 HG SER A 20 2.242 5.376 -0.517 1.00 0.00 H new ATOM 251 N LEU A 21 3.079 6.352 -3.560 1.00 0.00 N ATOM 252 CA LEU A 21 4.321 6.002 -4.240 1.00 0.00 C ATOM 253 C LEU A 21 5.078 4.911 -3.485 1.00 0.00 C ATOM 254 O LEU A 21 4.952 4.782 -2.270 1.00 0.00 O ATOM 255 CB LEU A 21 5.205 7.242 -4.398 1.00 0.00 C ATOM 256 CG LEU A 21 5.422 7.700 -5.841 1.00 0.00 C ATOM 257 CD1 LEU A 21 6.200 6.653 -6.623 1.00 0.00 C ATOM 258 CD2 LEU A 21 4.089 7.988 -6.514 1.00 0.00 C ATOM 0 H LEU A 21 3.062 7.296 -3.173 1.00 0.00 H new ATOM 0 HA LEU A 21 4.066 5.616 -5.227 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.759 8.062 -3.835 1.00 0.00 H new ATOM 0 HB3 LEU A 21 6.176 7.037 -3.947 1.00 0.00 H new ATOM 0 HG LEU A 21 6.006 8.620 -5.826 1.00 0.00 H new ATOM 0 HD11 LEU A 21 6.344 6.997 -7.647 1.00 0.00 H new ATOM 0 HD12 LEU A 21 7.171 6.495 -6.153 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.643 5.716 -6.630 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.262 8.313 -7.540 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.480 7.084 -6.517 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.568 8.774 -5.968 1.00 0.00 H new ATOM 270 N GLN A 22 5.861 4.132 -4.224 1.00 0.00 N ATOM 271 CA GLN A 22 6.653 3.039 -3.645 1.00 0.00 C ATOM 272 C GLN A 22 7.568 3.544 -2.530 1.00 0.00 C ATOM 273 O GLN A 22 7.522 3.039 -1.409 1.00 0.00 O ATOM 274 CB GLN A 22 7.497 2.313 -4.710 1.00 0.00 C ATOM 275 CG GLN A 22 7.509 2.972 -6.083 1.00 0.00 C ATOM 276 CD GLN A 22 6.540 2.318 -7.053 1.00 0.00 C ATOM 277 OE1 GLN A 22 6.954 1.619 -7.978 1.00 0.00 O ATOM 278 NE2 GLN A 22 5.243 2.538 -6.851 1.00 0.00 N ATOM 0 H GLN A 22 5.968 4.234 -5.233 1.00 0.00 H new ATOM 0 HA GLN A 22 5.939 2.330 -3.227 1.00 0.00 H new ATOM 0 HB2 GLN A 22 8.523 2.240 -4.350 1.00 0.00 H new ATOM 0 HB3 GLN A 22 7.123 1.295 -4.816 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.256 4.027 -5.978 1.00 0.00 H new ATOM 0 HG3 GLN A 22 8.517 2.926 -6.495 1.00 0.00 H new ATOM 0 HE21 GLN A 22 4.940 3.124 -6.073 1.00 0.00 H new ATOM 0 HE22 GLN A 22 4.552 2.121 -7.474 1.00 0.00 H new ATOM 287 N PRO A 23 8.406 4.561 -2.810 1.00 0.00 N ATOM 288 CA PRO A 23 9.305 5.125 -1.809 1.00 0.00 C ATOM 289 C PRO A 23 8.528 5.774 -0.715 1.00 0.00 C ATOM 290 O PRO A 23 8.877 5.765 0.465 1.00 0.00 O ATOM 291 CB PRO A 23 10.093 6.171 -2.582 1.00 0.00 C ATOM 292 CG PRO A 23 9.282 6.495 -3.773 1.00 0.00 C ATOM 293 CD PRO A 23 8.523 5.256 -4.100 1.00 0.00 C ATOM 0 HA PRO A 23 9.938 4.372 -1.339 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.264 7.059 -1.973 1.00 0.00 H new ATOM 0 HB3 PRO A 23 11.072 5.788 -2.869 1.00 0.00 H new ATOM 0 HG2 PRO A 23 8.606 7.325 -3.571 1.00 0.00 H new ATOM 0 HG3 PRO A 23 9.916 6.796 -4.607 1.00 0.00 H new ATOM 0 HD2 PRO A 23 7.544 5.487 -4.520 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.050 4.647 -4.835 1.00 0.00 H new ATOM 301 N LEU A 24 7.462 6.319 -1.176 1.00 0.00 N ATOM 302 CA LEU A 24 6.499 7.014 -0.351 1.00 0.00 C ATOM 303 C LEU A 24 5.430 6.051 0.162 1.00 0.00 C ATOM 304 O LEU A 24 4.354 6.472 0.585 1.00 0.00 O ATOM 305 CB LEU A 24 5.847 8.134 -1.156 1.00 0.00 C ATOM 306 CG LEU A 24 6.799 8.957 -2.025 1.00 0.00 C ATOM 307 CD1 LEU A 24 6.070 10.143 -2.638 1.00 0.00 C ATOM 308 CD2 LEU A 24 7.995 9.429 -1.211 1.00 0.00 C ATOM 0 H LEU A 24 7.213 6.302 -2.165 1.00 0.00 H new ATOM 0 HA LEU A 24 7.019 7.439 0.508 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.081 7.699 -1.798 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.339 8.807 -0.465 1.00 0.00 H new ATOM 0 HG LEU A 24 7.163 8.321 -2.832 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.763 10.717 -3.253 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.247 9.784 -3.256 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.677 10.778 -1.844 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.660 10.013 -1.847 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.650 10.048 -0.382 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.532 8.565 -0.820 1.00 0.00 H new ATOM 320 N ALA A 25 5.731 4.755 0.110 1.00 0.00 N ATOM 321 CA ALA A 25 4.798 3.729 0.553 1.00 0.00 C ATOM 322 C ALA A 25 5.259 3.071 1.849 1.00 0.00 C ATOM 323 O ALA A 25 4.534 2.263 2.428 1.00 0.00 O ATOM 324 CB ALA A 25 4.637 2.676 -0.538 1.00 0.00 C ATOM 0 H ALA A 25 6.619 4.392 -0.237 1.00 0.00 H new ATOM 0 HA ALA A 25 3.838 4.207 0.748 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.938 1.909 -0.203 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.254 3.146 -1.444 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.604 2.219 -0.748 1.00 0.00 H new ATOM 330 N LEU A 26 6.474 3.393 2.295 1.00 0.00 N ATOM 331 CA LEU A 26 7.012 2.791 3.511 1.00 0.00 C ATOM 332 C LEU A 26 6.868 1.275 3.435 1.00 0.00 C ATOM 333 O LEU A 26 6.720 0.596 4.449 1.00 0.00 O ATOM 334 CB LEU A 26 6.282 3.329 4.744 1.00 0.00 C ATOM 335 CG LEU A 26 7.119 3.374 6.023 1.00 0.00 C ATOM 336 CD1 LEU A 26 7.815 4.719 6.158 1.00 0.00 C ATOM 337 CD2 LEU A 26 6.248 3.098 7.239 1.00 0.00 C ATOM 0 H LEU A 26 7.096 4.059 1.837 1.00 0.00 H new ATOM 0 HA LEU A 26 8.067 3.050 3.598 1.00 0.00 H new ATOM 0 HB2 LEU A 26 5.925 4.336 4.526 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.402 2.711 4.925 1.00 0.00 H new ATOM 0 HG LEU A 26 7.882 2.598 5.963 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.406 4.733 7.074 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.470 4.877 5.301 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.069 5.513 6.196 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.860 3.134 8.140 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.463 3.852 7.303 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.796 2.110 7.146 1.00 0.00 H new ATOM 349 N GLU A 27 6.900 0.768 2.204 1.00 0.00 N ATOM 350 CA GLU A 27 6.757 -0.651 1.930 1.00 0.00 C ATOM 351 C GLU A 27 7.251 -0.959 0.517 1.00 0.00 C ATOM 352 O GLU A 27 8.281 -0.441 0.086 1.00 0.00 O ATOM 353 CB GLU A 27 5.297 -1.074 2.114 1.00 0.00 C ATOM 354 CG GLU A 27 4.867 -1.190 3.562 1.00 0.00 C ATOM 355 CD GLU A 27 4.063 0.005 4.037 1.00 0.00 C ATOM 356 OE1 GLU A 27 3.139 0.425 3.310 1.00 0.00 O ATOM 357 OE2 GLU A 27 4.355 0.518 5.138 1.00 0.00 O ATOM 0 H GLU A 27 7.027 1.338 1.367 1.00 0.00 H new ATOM 0 HA GLU A 27 7.364 -1.221 2.633 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.654 -0.351 1.612 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.143 -2.034 1.622 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.272 -2.095 3.688 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.751 -1.300 4.190 1.00 0.00 H new ATOM 364 N GLY A 28 6.529 -1.809 -0.188 1.00 0.00 N ATOM 365 CA GLY A 28 6.920 -2.183 -1.533 1.00 0.00 C ATOM 366 C GLY A 28 7.990 -3.254 -1.523 1.00 0.00 C ATOM 367 O GLY A 28 8.804 -3.344 -2.441 1.00 0.00 O ATOM 0 H GLY A 28 5.673 -2.251 0.146 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.048 -2.543 -2.079 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.288 -1.305 -2.063 1.00 0.00 H new ATOM 371 N SER A 29 7.990 -4.059 -0.464 1.00 0.00 N ATOM 372 CA SER A 29 8.966 -5.132 -0.301 1.00 0.00 C ATOM 373 C SER A 29 10.320 -4.580 0.127 1.00 0.00 C ATOM 374 O SER A 29 11.324 -5.291 0.106 1.00 0.00 O ATOM 375 CB SER A 29 9.109 -5.944 -1.592 1.00 0.00 C ATOM 376 OG SER A 29 9.231 -7.328 -1.314 1.00 0.00 O ATOM 0 H SER A 29 7.318 -3.987 0.300 1.00 0.00 H new ATOM 0 HA SER A 29 8.601 -5.794 0.484 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.242 -5.773 -2.230 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.984 -5.603 -2.145 1.00 0.00 H new ATOM 0 HG SER A 29 9.319 -7.824 -2.155 1.00 0.00 H new ATOM 382 N LEU A 30 10.334 -3.297 0.477 1.00 0.00 N ATOM 383 CA LEU A 30 11.549 -2.593 0.879 1.00 0.00 C ATOM 384 C LEU A 30 12.241 -2.150 -0.373 1.00 0.00 C ATOM 385 O LEU A 30 13.457 -2.246 -0.538 1.00 0.00 O ATOM 386 CB LEU A 30 12.454 -3.454 1.761 1.00 0.00 C ATOM 387 CG LEU A 30 11.894 -3.696 3.159 1.00 0.00 C ATOM 388 CD1 LEU A 30 11.633 -2.366 3.848 1.00 0.00 C ATOM 389 CD2 LEU A 30 10.611 -4.506 3.077 1.00 0.00 C ATOM 0 H LEU A 30 9.498 -2.713 0.490 1.00 0.00 H new ATOM 0 HA LEU A 30 11.293 -1.730 1.494 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.616 -4.415 1.272 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.428 -2.972 1.847 1.00 0.00 H new ATOM 0 HG LEU A 30 12.624 -4.259 3.741 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.233 -2.546 4.846 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.566 -1.807 3.926 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.913 -1.790 3.267 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.221 -4.672 4.081 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.874 -3.961 2.487 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.817 -5.466 2.604 1.00 0.00 H new ATOM 401 N GLN A 31 11.390 -1.675 -1.256 1.00 0.00 N ATOM 402 CA GLN A 31 11.769 -1.194 -2.554 1.00 0.00 C ATOM 403 C GLN A 31 12.630 -2.212 -3.298 1.00 0.00 C ATOM 404 O GLN A 31 13.865 -2.184 -3.119 1.00 0.00 O ATOM 405 CB GLN A 31 12.496 0.148 -2.448 1.00 0.00 C ATOM 406 CG GLN A 31 11.605 1.288 -1.983 1.00 0.00 C ATOM 407 CD GLN A 31 11.105 2.141 -3.132 1.00 0.00 C ATOM 408 OE1 GLN A 31 11.060 3.367 -3.036 1.00 0.00 O ATOM 409 NE2 GLN A 31 10.726 1.495 -4.228 1.00 0.00 N ATOM 410 OXT GLN A 31 12.060 -3.029 -4.052 1.00 0.00 O ATOM 0 H GLN A 31 10.387 -1.614 -1.079 1.00 0.00 H new ATOM 0 HA GLN A 31 10.854 -1.047 -3.128 1.00 0.00 H new ATOM 0 HB2 GLN A 31 13.331 0.045 -1.755 1.00 0.00 H new ATOM 0 HB3 GLN A 31 12.918 0.401 -3.421 1.00 0.00 H new ATOM 0 HG2 GLN A 31 10.752 0.880 -1.440 1.00 0.00 H new ATOM 0 HG3 GLN A 31 12.158 1.915 -1.283 1.00 0.00 H new ATOM 0 HE21 GLN A 31 10.780 0.477 -4.264 1.00 0.00 H new ATOM 0 HE22 GLN A 31 10.381 2.017 -5.034 1.00 0.00 H new TER 419 GLN A 31