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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -0.303 X(o=-0.3,f=0) USER MOD Single : A 9 GLN : amide:sc= -0.286 X(o=-0.29,f=0) USER MOD Single : A 20 SER OG : rot -15:sc= 0.838 USER MOD Single : A 22 GLN :FLIP amide:sc= -2.98 F(o=-4.7!,f=-3) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -0.227 X(o=-0.23,f=-0.024) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -11.207 19.038 -8.954 1.00 0.00 N ATOM 2 CA GLU A 1 -9.943 19.069 -9.736 1.00 0.00 C ATOM 3 C GLU A 1 -9.888 17.925 -10.742 1.00 0.00 C ATOM 4 O GLU A 1 -9.920 18.149 -11.952 1.00 0.00 O ATOM 5 CB GLU A 1 -8.766 18.977 -8.763 1.00 0.00 C ATOM 6 CG GLU A 1 -7.605 19.889 -9.122 1.00 0.00 C ATOM 7 CD GLU A 1 -6.426 19.730 -8.181 1.00 0.00 C ATOM 8 OE1 GLU A 1 -5.669 18.749 -8.338 1.00 0.00 O ATOM 9 OE2 GLU A 1 -6.261 20.588 -7.288 1.00 0.00 O ATOM 0 H1 GLU A 1 -11.216 19.828 -8.278 1.00 0.00 H new ATOM 0 H2 GLU A 1 -12.017 19.126 -9.600 1.00 0.00 H new ATOM 0 H3 GLU A 1 -11.273 18.138 -8.436 1.00 0.00 H new ATOM 0 HA GLU A 1 -9.893 20.001 -10.299 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -9.115 19.225 -7.760 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -8.411 17.947 -8.732 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -7.283 19.677 -10.141 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -7.943 20.925 -9.104 1.00 0.00 H new ATOM 18 N ALA A 2 -9.797 16.695 -10.226 1.00 0.00 N ATOM 19 CA ALA A 2 -9.732 15.486 -11.078 1.00 0.00 C ATOM 20 C ALA A 2 -8.326 15.207 -11.565 1.00 0.00 C ATOM 21 O ALA A 2 -8.057 14.214 -12.240 1.00 0.00 O ATOM 22 CB ALA A 2 -10.638 15.626 -12.268 1.00 0.00 C ATOM 0 H ALA A 2 -9.766 16.502 -9.225 1.00 0.00 H new ATOM 0 HA ALA A 2 -10.056 14.650 -10.458 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -10.575 14.727 -12.881 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -11.665 15.763 -11.929 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -10.332 16.490 -12.858 1.00 0.00 H new ATOM 28 N GLU A 3 -7.451 16.093 -11.215 1.00 0.00 N ATOM 29 CA GLU A 3 -6.049 15.995 -11.582 1.00 0.00 C ATOM 30 C GLU A 3 -5.316 15.020 -10.712 1.00 0.00 C ATOM 31 O GLU A 3 -4.203 14.587 -10.999 1.00 0.00 O ATOM 32 CB GLU A 3 -5.412 17.331 -11.428 1.00 0.00 C ATOM 33 CG GLU A 3 -4.107 17.497 -12.189 1.00 0.00 C ATOM 34 CD GLU A 3 -3.435 18.828 -11.910 1.00 0.00 C ATOM 35 OE1 GLU A 3 -4.157 19.831 -11.733 1.00 0.00 O ATOM 36 OE2 GLU A 3 -2.188 18.866 -11.868 1.00 0.00 O ATOM 0 H GLU A 3 -7.677 16.919 -10.661 1.00 0.00 H new ATOM 0 HA GLU A 3 -5.996 15.648 -12.614 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.113 18.095 -11.763 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -5.226 17.511 -10.369 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.428 16.688 -11.920 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -4.300 17.409 -13.258 1.00 0.00 H new ATOM 43 N ASP A 4 -5.995 14.669 -9.679 1.00 0.00 N ATOM 44 CA ASP A 4 -5.522 13.709 -8.718 1.00 0.00 C ATOM 45 C ASP A 4 -6.253 12.447 -9.001 1.00 0.00 C ATOM 46 O ASP A 4 -6.090 11.415 -8.351 1.00 0.00 O ATOM 47 CB ASP A 4 -5.813 14.180 -7.307 1.00 0.00 C ATOM 48 CG ASP A 4 -5.193 13.288 -6.249 1.00 0.00 C ATOM 49 OD1 ASP A 4 -4.086 12.762 -6.489 1.00 0.00 O ATOM 50 OD2 ASP A 4 -5.816 13.116 -5.180 1.00 0.00 O ATOM 0 H ASP A 4 -6.919 15.044 -9.464 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.443 13.572 -8.795 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -5.438 15.196 -7.184 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.892 14.218 -7.157 1.00 0.00 H new ATOM 55 N LEU A 5 -7.071 12.586 -10.007 1.00 0.00 N ATOM 56 CA LEU A 5 -7.889 11.506 -10.467 1.00 0.00 C ATOM 57 C LEU A 5 -7.111 10.634 -11.422 1.00 0.00 C ATOM 58 O LEU A 5 -7.279 9.416 -11.464 1.00 0.00 O ATOM 59 CB LEU A 5 -9.168 12.003 -11.100 1.00 0.00 C ATOM 60 CG LEU A 5 -10.440 11.418 -10.484 1.00 0.00 C ATOM 61 CD1 LEU A 5 -10.184 10.782 -9.121 1.00 0.00 C ATOM 62 CD2 LEU A 5 -11.472 12.501 -10.342 1.00 0.00 C ATOM 0 H LEU A 5 -7.187 13.454 -10.530 1.00 0.00 H new ATOM 0 HA LEU A 5 -8.174 10.907 -9.602 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.203 13.089 -11.017 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -9.150 11.765 -12.164 1.00 0.00 H new ATOM 0 HG LEU A 5 -10.797 10.634 -11.152 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -11.117 10.381 -8.725 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -9.459 9.975 -9.226 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -9.793 11.534 -8.436 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -12.379 12.084 -9.903 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -11.085 13.290 -9.696 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -11.702 12.916 -11.324 1.00 0.00 H new ATOM 74 N GLN A 6 -6.249 11.283 -12.191 1.00 0.00 N ATOM 75 CA GLN A 6 -5.418 10.602 -13.162 1.00 0.00 C ATOM 76 C GLN A 6 -4.289 11.507 -13.573 1.00 0.00 C ATOM 77 O GLN A 6 -4.284 12.103 -14.649 1.00 0.00 O ATOM 78 CB GLN A 6 -6.210 10.180 -14.370 1.00 0.00 C ATOM 79 CG GLN A 6 -7.616 10.688 -14.367 1.00 0.00 C ATOM 80 CD GLN A 6 -7.797 11.875 -15.277 1.00 0.00 C ATOM 81 OE1 GLN A 6 -8.700 11.913 -16.112 1.00 0.00 O ATOM 82 NE2 GLN A 6 -6.922 12.857 -15.109 1.00 0.00 N ATOM 0 H GLN A 6 -6.109 12.293 -12.157 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.019 9.699 -12.699 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -5.705 10.536 -15.268 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -6.225 9.091 -14.423 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -8.289 9.889 -14.677 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -7.898 10.965 -13.351 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -6.192 12.774 -14.401 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -6.979 13.695 -15.687 1.00 0.00 H new ATOM 91 N VAL A 7 -3.360 11.622 -12.670 1.00 0.00 N ATOM 92 CA VAL A 7 -2.215 12.475 -12.849 1.00 0.00 C ATOM 93 C VAL A 7 -1.413 12.086 -14.085 1.00 0.00 C ATOM 94 O VAL A 7 -0.917 12.959 -14.798 1.00 0.00 O ATOM 95 CB VAL A 7 -1.301 12.466 -11.610 1.00 0.00 C ATOM 96 CG1 VAL A 7 -1.950 13.237 -10.475 1.00 0.00 C ATOM 97 CG2 VAL A 7 -0.995 11.047 -11.173 1.00 0.00 C ATOM 0 H VAL A 7 -3.373 11.124 -11.780 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.599 13.486 -12.989 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.361 12.950 -11.875 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.294 13.224 -9.604 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.120 14.268 -10.786 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.903 12.774 -10.219 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.348 11.068 -10.296 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.924 10.534 -10.926 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.492 10.517 -11.982 1.00 0.00 H new ATOM 107 N GLY A 8 -1.291 10.787 -14.357 1.00 0.00 N ATOM 108 CA GLY A 8 -0.554 10.373 -15.525 1.00 0.00 C ATOM 109 C GLY A 8 0.933 10.550 -15.344 1.00 0.00 C ATOM 110 O GLY A 8 1.662 10.780 -16.309 1.00 0.00 O ATOM 0 H GLY A 8 -1.684 10.031 -13.796 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.772 9.327 -15.739 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.886 10.951 -16.387 1.00 0.00 H new ATOM 114 N GLN A 9 1.393 10.414 -14.104 1.00 0.00 N ATOM 115 CA GLN A 9 2.810 10.530 -13.814 1.00 0.00 C ATOM 116 C GLN A 9 3.507 9.274 -14.306 1.00 0.00 C ATOM 117 O GLN A 9 4.731 9.223 -14.432 1.00 0.00 O ATOM 118 CB GLN A 9 3.058 10.739 -12.316 1.00 0.00 C ATOM 119 CG GLN A 9 2.332 9.748 -11.424 1.00 0.00 C ATOM 120 CD GLN A 9 2.693 9.913 -9.962 1.00 0.00 C ATOM 121 OE1 GLN A 9 2.974 8.938 -9.265 1.00 0.00 O ATOM 122 NE2 GLN A 9 2.688 11.154 -9.488 1.00 0.00 N ATOM 0 H GLN A 9 0.806 10.225 -13.292 1.00 0.00 H new ATOM 0 HA GLN A 9 3.213 11.403 -14.328 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.128 10.669 -12.123 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.750 11.749 -12.045 1.00 0.00 H new ATOM 0 HG2 GLN A 9 1.256 9.874 -11.546 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.572 8.734 -11.742 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.449 11.933 -10.101 1.00 0.00 H new ATOM 0 HE22 GLN A 9 2.923 11.328 -8.511 1.00 0.00 H new ATOM 131 N VAL A 10 2.690 8.271 -14.606 1.00 0.00 N ATOM 132 CA VAL A 10 3.162 7.007 -15.116 1.00 0.00 C ATOM 133 C VAL A 10 2.033 6.296 -15.858 1.00 0.00 C ATOM 134 O VAL A 10 2.213 5.882 -17.003 1.00 0.00 O ATOM 135 CB VAL A 10 3.726 6.094 -13.999 1.00 0.00 C ATOM 136 CG1 VAL A 10 2.849 6.133 -12.759 1.00 0.00 C ATOM 137 CG2 VAL A 10 3.886 4.664 -14.496 1.00 0.00 C ATOM 0 H VAL A 10 1.677 8.321 -14.499 1.00 0.00 H new ATOM 0 HA VAL A 10 3.982 7.216 -15.803 1.00 0.00 H new ATOM 0 HB VAL A 10 4.710 6.476 -13.727 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.272 5.482 -11.994 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.800 7.154 -12.380 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.845 5.791 -13.012 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.283 4.042 -13.694 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.916 4.277 -14.809 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.573 4.648 -15.342 1.00 0.00 H new ATOM 147 N GLU A 11 0.864 6.144 -15.216 1.00 0.00 N ATOM 148 CA GLU A 11 -0.250 5.469 -15.860 1.00 0.00 C ATOM 149 C GLU A 11 -1.430 5.392 -14.915 1.00 0.00 C ATOM 150 O GLU A 11 -2.585 5.477 -15.328 1.00 0.00 O ATOM 151 CB GLU A 11 0.150 4.070 -16.237 1.00 0.00 C ATOM 152 CG GLU A 11 -0.215 3.176 -15.120 1.00 0.00 C ATOM 153 CD GLU A 11 0.075 1.710 -15.371 1.00 0.00 C ATOM 154 OE1 GLU A 11 0.234 1.330 -16.551 1.00 0.00 O ATOM 155 OE2 GLU A 11 0.141 0.941 -14.389 1.00 0.00 O ATOM 0 H GLU A 11 0.677 6.476 -14.270 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.526 6.033 -16.751 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.355 3.762 -17.152 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.221 4.019 -16.432 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.323 3.493 -14.227 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.278 3.293 -14.910 1.00 0.00 H new ATOM 162 N LEU A 12 -1.088 5.196 -13.637 1.00 0.00 N ATOM 163 CA LEU A 12 -2.020 5.065 -12.540 1.00 0.00 C ATOM 164 C LEU A 12 -3.413 5.498 -12.909 1.00 0.00 C ATOM 165 O LEU A 12 -4.404 4.821 -12.638 1.00 0.00 O ATOM 166 CB LEU A 12 -1.493 5.916 -11.435 1.00 0.00 C ATOM 167 CG LEU A 12 -1.171 7.333 -11.830 1.00 0.00 C ATOM 168 CD1 LEU A 12 -2.055 8.281 -11.059 1.00 0.00 C ATOM 169 CD2 LEU A 12 0.291 7.618 -11.593 1.00 0.00 C ATOM 0 H LEU A 12 -0.115 5.123 -13.340 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.100 4.017 -12.250 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.226 5.936 -10.629 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.592 5.451 -11.035 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.365 7.474 -12.893 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.823 9.307 -11.344 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.100 8.069 -11.285 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.881 8.153 -9.991 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.513 8.645 -11.882 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.522 7.480 -10.537 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.896 6.935 -12.189 1.00 0.00 H new ATOM 181 N GLY A 13 -3.438 6.637 -13.545 1.00 0.00 N ATOM 182 CA GLY A 13 -4.672 7.247 -14.008 1.00 0.00 C ATOM 183 C GLY A 13 -5.847 7.049 -13.059 1.00 0.00 C ATOM 184 O GLY A 13 -7.001 7.057 -13.487 1.00 0.00 O ATOM 0 H GLY A 13 -2.601 7.178 -13.762 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -4.508 8.315 -14.151 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -4.929 6.831 -14.982 1.00 0.00 H new ATOM 188 N GLY A 14 -5.557 6.868 -11.773 1.00 0.00 N ATOM 189 CA GLY A 14 -6.612 6.667 -10.796 1.00 0.00 C ATOM 190 C GLY A 14 -6.182 7.047 -9.393 1.00 0.00 C ATOM 191 O GLY A 14 -6.349 8.193 -8.974 1.00 0.00 O ATOM 0 H GLY A 14 -4.611 6.857 -11.391 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -7.483 7.259 -11.079 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.920 5.621 -10.808 1.00 0.00 H new ATOM 195 N GLY A 15 -5.630 6.083 -8.665 1.00 0.00 N ATOM 196 CA GLY A 15 -5.185 6.339 -7.308 1.00 0.00 C ATOM 197 C GLY A 15 -5.487 5.187 -6.368 1.00 0.00 C ATOM 198 O GLY A 15 -4.598 4.713 -5.660 1.00 0.00 O ATOM 0 H GLY A 15 -5.483 5.128 -8.991 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.112 6.529 -7.311 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -5.667 7.243 -6.936 1.00 0.00 H new ATOM 202 N PRO A 16 -6.745 4.711 -6.335 1.00 0.00 N ATOM 203 CA PRO A 16 -7.141 3.605 -5.463 1.00 0.00 C ATOM 204 C PRO A 16 -6.641 2.276 -5.952 1.00 0.00 C ATOM 205 O PRO A 16 -5.993 1.508 -5.242 1.00 0.00 O ATOM 206 CB PRO A 16 -8.666 3.642 -5.498 1.00 0.00 C ATOM 207 CG PRO A 16 -9.030 4.336 -6.768 1.00 0.00 C ATOM 208 CD PRO A 16 -7.869 5.220 -7.143 1.00 0.00 C ATOM 0 HA PRO A 16 -6.722 3.716 -4.463 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -9.082 2.635 -5.470 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -9.064 4.175 -4.634 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -9.233 3.612 -7.557 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -9.937 4.927 -6.637 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -7.651 5.159 -8.209 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -8.078 6.266 -6.919 1.00 0.00 H new ATOM 216 N GLY A 17 -6.950 2.057 -7.182 1.00 0.00 N ATOM 217 CA GLY A 17 -6.553 0.844 -7.873 1.00 0.00 C ATOM 218 C GLY A 17 -5.146 0.949 -8.427 1.00 0.00 C ATOM 219 O GLY A 17 -4.693 0.084 -9.176 1.00 0.00 O ATOM 0 H GLY A 17 -7.488 2.707 -7.755 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.612 -0.001 -7.187 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.250 0.644 -8.686 1.00 0.00 H new ATOM 223 N ALA A 18 -4.464 2.028 -8.056 1.00 0.00 N ATOM 224 CA ALA A 18 -3.114 2.293 -8.500 1.00 0.00 C ATOM 225 C ALA A 18 -2.091 1.439 -7.788 1.00 0.00 C ATOM 226 O ALA A 18 -0.897 1.461 -8.084 1.00 0.00 O ATOM 227 CB ALA A 18 -2.816 3.750 -8.285 1.00 0.00 C ATOM 0 H ALA A 18 -4.841 2.743 -7.435 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.047 2.039 -9.558 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.800 3.966 -8.615 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.520 4.354 -8.858 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.912 3.988 -7.226 1.00 0.00 H new ATOM 233 N GLY A 19 -2.598 0.704 -6.859 1.00 0.00 N ATOM 234 CA GLY A 19 -1.796 -0.189 -6.052 1.00 0.00 C ATOM 235 C GLY A 19 -2.014 0.025 -4.567 1.00 0.00 C ATOM 236 O GLY A 19 -2.023 -0.931 -3.790 1.00 0.00 O ATOM 0 H GLY A 19 -3.591 0.696 -6.625 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.037 -1.221 -6.307 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.742 -0.040 -6.287 1.00 0.00 H new ATOM 240 N SER A 20 -2.195 1.282 -4.174 1.00 0.00 N ATOM 241 CA SER A 20 -2.419 1.623 -2.772 1.00 0.00 C ATOM 242 C SER A 20 -1.309 1.072 -1.884 1.00 0.00 C ATOM 243 O SER A 20 -1.528 0.784 -0.707 1.00 0.00 O ATOM 244 CB SER A 20 -3.773 1.086 -2.307 1.00 0.00 C ATOM 245 OG SER A 20 -3.714 -0.310 -2.068 1.00 0.00 O ATOM 0 H SER A 20 -2.191 2.082 -4.806 1.00 0.00 H new ATOM 0 HA SER A 20 -2.414 2.710 -2.687 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.079 1.601 -1.396 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.530 1.297 -3.062 1.00 0.00 H new ATOM 0 HG SER A 20 -2.902 -0.678 -2.476 1.00 0.00 H new ATOM 251 N LEU A 21 -0.114 0.927 -2.451 1.00 0.00 N ATOM 252 CA LEU A 21 1.025 0.412 -1.703 1.00 0.00 C ATOM 253 C LEU A 21 2.289 0.412 -2.557 1.00 0.00 C ATOM 254 O LEU A 21 2.919 -0.627 -2.754 1.00 0.00 O ATOM 255 CB LEU A 21 0.735 -1.004 -1.199 1.00 0.00 C ATOM 256 CG LEU A 21 1.322 -1.334 0.174 1.00 0.00 C ATOM 257 CD1 LEU A 21 0.294 -1.081 1.267 1.00 0.00 C ATOM 258 CD2 LEU A 21 1.804 -2.777 0.217 1.00 0.00 C ATOM 0 H LEU A 21 0.089 1.159 -3.423 1.00 0.00 H new ATOM 0 HA LEU A 21 1.189 1.068 -0.848 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.345 -1.145 -1.159 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.123 -1.718 -1.925 1.00 0.00 H new ATOM 0 HG LEU A 21 2.178 -0.682 0.348 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.728 -1.321 2.238 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.003 -0.032 1.252 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.581 -1.708 1.096 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.218 -2.993 1.202 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.966 -3.446 0.021 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.573 -2.926 -0.541 1.00 0.00 H new ATOM 270 N GLN A 22 2.655 1.585 -3.060 1.00 0.00 N ATOM 271 CA GLN A 22 3.846 1.715 -3.891 1.00 0.00 C ATOM 272 C GLN A 22 4.329 3.160 -4.005 1.00 0.00 C ATOM 273 O GLN A 22 5.407 3.491 -3.511 1.00 0.00 O ATOM 274 CB GLN A 22 3.620 1.114 -5.288 1.00 0.00 C ATOM 275 CG GLN A 22 2.204 0.610 -5.539 1.00 0.00 C ATOM 276 CD GLN A 22 2.076 -0.887 -5.337 1.00 0.00 C ATOM 277 OE1 GLN A 22 1.127 -1.292 -4.500 1.00 0.00 O flip ATOM 278 NE2 GLN A 22 2.821 -1.671 -5.926 1.00 0.00 N flip ATOM 0 H GLN A 22 2.147 2.456 -2.908 1.00 0.00 H new ATOM 0 HA GLN A 22 4.632 1.150 -3.390 1.00 0.00 H new ATOM 0 HB2 GLN A 22 3.862 1.868 -6.037 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.317 0.288 -5.431 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.515 1.124 -4.869 1.00 0.00 H new ATOM 0 HG3 GLN A 22 1.907 0.863 -6.557 1.00 0.00 H new ATOM 0 HE21 GLN A 22 3.537 -1.316 -6.560 1.00 0.00 H new ATOM 0 HE22 GLN A 22 2.722 -2.676 -5.780 1.00 0.00 H new ATOM 287 N PRO A 23 3.559 4.046 -4.655 1.00 0.00 N ATOM 288 CA PRO A 23 3.957 5.440 -4.808 1.00 0.00 C ATOM 289 C PRO A 23 3.797 6.209 -3.535 1.00 0.00 C ATOM 290 O PRO A 23 4.579 7.088 -3.173 1.00 0.00 O ATOM 291 CB PRO A 23 2.997 5.956 -5.866 1.00 0.00 C ATOM 292 CG PRO A 23 1.795 5.101 -5.787 1.00 0.00 C ATOM 293 CD PRO A 23 2.252 3.771 -5.282 1.00 0.00 C ATOM 0 HA PRO A 23 5.008 5.546 -5.077 1.00 0.00 H new ATOM 0 HB2 PRO A 23 2.744 7.001 -5.685 1.00 0.00 H new ATOM 0 HB3 PRO A 23 3.447 5.904 -6.858 1.00 0.00 H new ATOM 0 HG2 PRO A 23 1.053 5.536 -5.117 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.324 5.003 -6.765 1.00 0.00 H new ATOM 0 HD2 PRO A 23 1.546 3.355 -4.563 1.00 0.00 H new ATOM 0 HD3 PRO A 23 2.344 3.048 -6.093 1.00 0.00 H new ATOM 301 N LEU A 24 2.760 5.827 -2.889 1.00 0.00 N ATOM 302 CA LEU A 24 2.354 6.388 -1.616 1.00 0.00 C ATOM 303 C LEU A 24 2.815 5.511 -0.453 1.00 0.00 C ATOM 304 O LEU A 24 2.403 5.716 0.690 1.00 0.00 O ATOM 305 CB LEU A 24 0.834 6.554 -1.569 1.00 0.00 C ATOM 306 CG LEU A 24 0.032 5.467 -2.287 1.00 0.00 C ATOM 307 CD1 LEU A 24 0.391 4.092 -1.744 1.00 0.00 C ATOM 308 CD2 LEU A 24 -1.460 5.725 -2.143 1.00 0.00 C ATOM 0 H LEU A 24 2.137 5.093 -3.226 1.00 0.00 H new ATOM 0 HA LEU A 24 2.826 7.365 -1.517 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.521 6.583 -0.525 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.577 7.519 -2.006 1.00 0.00 H new ATOM 0 HG LEU A 24 0.286 5.494 -3.347 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.189 3.332 -2.267 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.454 3.906 -1.897 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.166 4.052 -0.678 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.016 4.943 -2.659 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.729 5.724 -1.087 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.706 6.693 -2.579 1.00 0.00 H new ATOM 320 N ALA A 25 3.665 4.530 -0.748 1.00 0.00 N ATOM 321 CA ALA A 25 4.166 3.624 0.279 1.00 0.00 C ATOM 322 C ALA A 25 5.634 3.290 0.055 1.00 0.00 C ATOM 323 O ALA A 25 6.049 2.997 -1.066 1.00 0.00 O ATOM 324 CB ALA A 25 3.340 2.342 0.295 1.00 0.00 C ATOM 0 H ALA A 25 4.019 4.344 -1.686 1.00 0.00 H new ATOM 0 HA ALA A 25 4.075 4.126 1.242 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.722 1.672 1.065 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.298 2.583 0.508 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.408 1.853 -0.677 1.00 0.00 H new ATOM 330 N LEU A 26 6.411 3.300 1.134 1.00 0.00 N ATOM 331 CA LEU A 26 7.824 2.957 1.046 1.00 0.00 C ATOM 332 C LEU A 26 8.005 1.453 1.211 1.00 0.00 C ATOM 333 O LEU A 26 9.117 0.952 1.376 1.00 0.00 O ATOM 334 CB LEU A 26 8.636 3.715 2.099 1.00 0.00 C ATOM 335 CG LEU A 26 8.781 5.217 1.846 1.00 0.00 C ATOM 336 CD1 LEU A 26 8.746 5.987 3.158 1.00 0.00 C ATOM 337 CD2 LEU A 26 10.069 5.506 1.091 1.00 0.00 C ATOM 0 H LEU A 26 6.088 3.540 2.071 1.00 0.00 H new ATOM 0 HA LEU A 26 8.192 3.251 0.063 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.167 3.569 3.072 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.631 3.274 2.156 1.00 0.00 H new ATOM 0 HG LEU A 26 7.941 5.546 1.234 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.851 7.053 2.957 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.797 5.804 3.662 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.565 5.656 3.796 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.157 6.579 0.919 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.920 5.162 1.678 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.054 4.985 0.134 1.00 0.00 H new ATOM 349 N GLU A 27 6.884 0.752 1.152 1.00 0.00 N ATOM 350 CA GLU A 27 6.844 -0.691 1.276 1.00 0.00 C ATOM 351 C GLU A 27 7.279 -1.362 -0.012 1.00 0.00 C ATOM 352 O GLU A 27 8.408 -1.197 -0.476 1.00 0.00 O ATOM 353 CB GLU A 27 5.433 -1.140 1.663 1.00 0.00 C ATOM 354 CG GLU A 27 4.861 -0.392 2.842 1.00 0.00 C ATOM 355 CD GLU A 27 4.937 -1.184 4.133 1.00 0.00 C ATOM 356 OE1 GLU A 27 4.124 -2.115 4.307 1.00 0.00 O ATOM 357 OE2 GLU A 27 5.810 -0.872 4.970 1.00 0.00 O ATOM 0 H GLU A 27 5.967 1.177 1.015 1.00 0.00 H new ATOM 0 HA GLU A 27 7.541 -0.989 2.059 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.772 -1.010 0.806 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.451 -2.205 1.893 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.399 0.548 2.966 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.821 -0.140 2.636 1.00 0.00 H new ATOM 364 N GLY A 28 6.369 -2.127 -0.563 1.00 0.00 N ATOM 365 CA GLY A 28 6.637 -2.852 -1.790 1.00 0.00 C ATOM 366 C GLY A 28 7.767 -3.840 -1.607 1.00 0.00 C ATOM 367 O GLY A 28 8.551 -4.083 -2.526 1.00 0.00 O ATOM 0 H GLY A 28 5.433 -2.267 -0.183 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.737 -3.379 -2.107 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.891 -2.148 -2.583 1.00 0.00 H new ATOM 371 N SER A 29 7.856 -4.393 -0.402 1.00 0.00 N ATOM 372 CA SER A 29 8.904 -5.348 -0.060 1.00 0.00 C ATOM 373 C SER A 29 10.224 -4.628 0.188 1.00 0.00 C ATOM 374 O SER A 29 11.291 -5.239 0.146 1.00 0.00 O ATOM 375 CB SER A 29 9.072 -6.397 -1.164 1.00 0.00 C ATOM 376 OG SER A 29 9.263 -7.690 -0.616 1.00 0.00 O ATOM 0 H SER A 29 7.208 -4.194 0.360 1.00 0.00 H new ATOM 0 HA SER A 29 8.607 -5.859 0.856 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.191 -6.398 -1.806 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.924 -6.135 -1.792 1.00 0.00 H new ATOM 0 HG SER A 29 9.366 -8.341 -1.341 1.00 0.00 H new ATOM 382 N LEU A 30 10.133 -3.314 0.406 1.00 0.00 N ATOM 383 CA LEU A 30 11.295 -2.456 0.624 1.00 0.00 C ATOM 384 C LEU A 30 11.802 -2.042 -0.724 1.00 0.00 C ATOM 385 O LEU A 30 12.990 -2.099 -1.040 1.00 0.00 O ATOM 386 CB LEU A 30 12.380 -3.140 1.457 1.00 0.00 C ATOM 387 CG LEU A 30 12.017 -3.293 2.930 1.00 0.00 C ATOM 388 CD1 LEU A 30 11.776 -1.926 3.549 1.00 0.00 C ATOM 389 CD2 LEU A 30 10.779 -4.164 3.077 1.00 0.00 C ATOM 0 H LEU A 30 9.244 -2.814 0.436 1.00 0.00 H new ATOM 0 HA LEU A 30 11.004 -1.581 1.206 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.581 -4.126 1.037 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.303 -2.566 1.377 1.00 0.00 H new ATOM 0 HG LEU A 30 12.845 -3.774 3.451 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.517 -2.044 4.601 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.680 -1.323 3.463 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.958 -1.430 3.027 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.529 -4.266 4.133 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.944 -3.702 2.550 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.975 -5.149 2.654 1.00 0.00 H new ATOM 401 N GLN A 31 10.823 -1.641 -1.512 1.00 0.00 N ATOM 402 CA GLN A 31 11.006 -1.205 -2.873 1.00 0.00 C ATOM 403 C GLN A 31 12.057 -2.038 -3.603 1.00 0.00 C ATOM 404 O GLN A 31 12.672 -1.513 -4.554 1.00 0.00 O ATOM 405 CB GLN A 31 11.351 0.286 -2.939 1.00 0.00 C ATOM 406 CG GLN A 31 12.636 0.660 -2.219 1.00 0.00 C ATOM 407 CD GLN A 31 12.662 2.116 -1.801 1.00 0.00 C ATOM 408 OE1 GLN A 31 13.572 2.863 -2.158 1.00 0.00 O ATOM 409 NE2 GLN A 31 11.655 2.527 -1.037 1.00 0.00 N ATOM 410 OXT GLN A 31 12.256 -3.210 -3.215 1.00 0.00 O ATOM 0 H GLN A 31 9.850 -1.611 -1.208 1.00 0.00 H new ATOM 0 HA GLN A 31 10.056 -1.356 -3.385 1.00 0.00 H new ATOM 0 HB2 GLN A 31 11.434 0.582 -3.985 1.00 0.00 H new ATOM 0 HB3 GLN A 31 10.528 0.857 -2.510 1.00 0.00 H new ATOM 0 HG2 GLN A 31 12.752 0.030 -1.337 1.00 0.00 H new ATOM 0 HG3 GLN A 31 13.486 0.457 -2.870 1.00 0.00 H new ATOM 0 HE21 GLN A 31 10.921 1.873 -0.765 1.00 0.00 H new ATOM 0 HE22 GLN A 31 11.616 3.497 -0.723 1.00 0.00 H new TER 419 GLN A 31