USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 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+ -109:sc= 0.071 (180deg=0) USER MOD Single : A 6 GLN :FLIP amide:sc= 0.265 F(o=-1.5!,f=0.27) USER MOD Single : A 9 GLN : amide:sc= -0.54 X(o=-0.54,f=-0.048) USER MOD Single : A 20 SER OG : rot 69:sc= 1.18 USER MOD Single : A 22 GLN : amide:sc= -7.38! C(o=-7.4!,f=-7.8!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN :FLIP amide:sc= -0.161 F(o=-0.69,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 12.124 4.774 -19.232 1.00 0.00 N ATOM 2 CA GLU A 1 12.640 3.497 -18.673 1.00 0.00 C ATOM 3 C GLU A 1 11.664 2.352 -18.923 1.00 0.00 C ATOM 4 O GLU A 1 10.551 2.565 -19.403 1.00 0.00 O ATOM 5 CB GLU A 1 12.864 3.680 -17.171 1.00 0.00 C ATOM 6 CG GLU A 1 14.256 4.182 -16.821 1.00 0.00 C ATOM 7 CD GLU A 1 14.828 3.504 -15.592 1.00 0.00 C ATOM 8 OE1 GLU A 1 14.214 3.620 -14.510 1.00 0.00 O ATOM 9 OE2 GLU A 1 15.890 2.856 -15.711 1.00 0.00 O ATOM 0 H1 GLU A 1 12.686 5.040 -20.066 1.00 0.00 H new ATOM 0 H2 GLU A 1 11.129 4.655 -19.509 1.00 0.00 H new ATOM 0 H3 GLU A 1 12.196 5.522 -18.513 1.00 0.00 H new ATOM 0 HA GLU A 1 13.578 3.243 -19.166 1.00 0.00 H new ATOM 0 HB2 GLU A 1 12.126 4.383 -16.785 1.00 0.00 H new ATOM 0 HB3 GLU A 1 12.693 2.728 -16.668 1.00 0.00 H new ATOM 0 HG2 GLU A 1 14.922 4.014 -17.667 1.00 0.00 H new ATOM 0 HG3 GLU A 1 14.219 5.258 -16.653 1.00 0.00 H new ATOM 18 N ALA A 2 12.089 1.136 -18.594 1.00 0.00 N ATOM 19 CA ALA A 2 11.252 -0.046 -18.784 1.00 0.00 C ATOM 20 C ALA A 2 10.810 -0.640 -17.465 1.00 0.00 C ATOM 21 O ALA A 2 10.027 -1.589 -17.409 1.00 0.00 O ATOM 22 CB ALA A 2 11.997 -1.083 -19.574 1.00 0.00 C ATOM 0 H ALA A 2 13.007 0.942 -18.195 1.00 0.00 H new ATOM 0 HA ALA A 2 10.362 0.268 -19.329 1.00 0.00 H new ATOM 0 HB1 ALA A 2 11.365 -1.960 -19.710 1.00 0.00 H new ATOM 0 HB2 ALA A 2 12.266 -0.675 -20.548 1.00 0.00 H new ATOM 0 HB3 ALA A 2 12.902 -1.368 -19.038 1.00 0.00 H new ATOM 28 N GLU A 3 11.322 -0.070 -16.421 1.00 0.00 N ATOM 29 CA GLU A 3 11.004 -0.500 -15.070 1.00 0.00 C ATOM 30 C GLU A 3 9.693 0.057 -14.606 1.00 0.00 C ATOM 31 O GLU A 3 9.127 -0.325 -13.583 1.00 0.00 O ATOM 32 CB GLU A 3 12.057 -0.034 -14.130 1.00 0.00 C ATOM 33 CG GLU A 3 13.426 -0.654 -14.356 1.00 0.00 C ATOM 34 CD GLU A 3 14.379 -0.400 -13.205 1.00 0.00 C ATOM 35 OE1 GLU A 3 14.473 0.764 -12.759 1.00 0.00 O ATOM 36 OE2 GLU A 3 15.031 -1.361 -12.750 1.00 0.00 O ATOM 0 H GLU A 3 11.976 0.711 -16.467 1.00 0.00 H new ATOM 0 HA GLU A 3 10.946 -1.588 -15.084 1.00 0.00 H new ATOM 0 HB2 GLU A 3 12.145 1.049 -14.212 1.00 0.00 H new ATOM 0 HB3 GLU A 3 11.738 -0.252 -13.111 1.00 0.00 H new ATOM 0 HG2 GLU A 3 13.315 -1.729 -14.500 1.00 0.00 H new ATOM 0 HG3 GLU A 3 13.856 -0.252 -15.274 1.00 0.00 H new ATOM 43 N ASP A 4 9.221 0.933 -15.403 1.00 0.00 N ATOM 44 CA ASP A 4 7.954 1.572 -15.190 1.00 0.00 C ATOM 45 C ASP A 4 7.027 0.971 -16.181 1.00 0.00 C ATOM 46 O ASP A 4 5.867 1.356 -16.338 1.00 0.00 O ATOM 47 CB ASP A 4 8.072 3.060 -15.423 1.00 0.00 C ATOM 48 CG ASP A 4 8.665 3.797 -14.238 1.00 0.00 C ATOM 49 OD1 ASP A 4 9.496 3.199 -13.523 1.00 0.00 O ATOM 50 OD2 ASP A 4 8.296 4.970 -14.025 1.00 0.00 O ATOM 0 H ASP A 4 9.704 1.244 -16.246 1.00 0.00 H new ATOM 0 HA ASP A 4 7.600 1.430 -14.169 1.00 0.00 H new ATOM 0 HB2 ASP A 4 8.692 3.237 -16.302 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.085 3.468 -15.641 1.00 0.00 H new ATOM 55 N LEU A 5 7.602 0.011 -16.854 1.00 0.00 N ATOM 56 CA LEU A 5 6.916 -0.713 -17.875 1.00 0.00 C ATOM 57 C LEU A 5 6.156 -1.868 -17.277 1.00 0.00 C ATOM 58 O LEU A 5 5.056 -2.202 -17.718 1.00 0.00 O ATOM 59 CB LEU A 5 7.862 -1.177 -18.958 1.00 0.00 C ATOM 60 CG LEU A 5 7.416 -0.806 -20.374 1.00 0.00 C ATOM 61 CD1 LEU A 5 6.393 0.325 -20.378 1.00 0.00 C ATOM 62 CD2 LEU A 5 8.613 -0.398 -21.183 1.00 0.00 C ATOM 0 H LEU A 5 8.566 -0.288 -16.704 1.00 0.00 H new ATOM 0 HA LEU A 5 6.200 -0.039 -18.345 1.00 0.00 H new ATOM 0 HB2 LEU A 5 8.847 -0.748 -18.774 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.969 -2.260 -18.894 1.00 0.00 H new ATOM 0 HG LEU A 5 6.940 -1.684 -20.811 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.107 0.553 -21.405 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.511 0.020 -19.815 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.829 1.212 -19.918 1.00 0.00 H new ATOM 0 HD21 LEU A 5 8.297 -0.133 -22.192 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.092 0.462 -20.715 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.320 -1.226 -21.230 1.00 0.00 H new ATOM 74 N GLN A 6 6.757 -2.488 -16.268 1.00 0.00 N ATOM 75 CA GLN A 6 6.132 -3.621 -15.615 1.00 0.00 C ATOM 76 C GLN A 6 6.859 -4.030 -14.351 1.00 0.00 C ATOM 77 O GLN A 6 6.313 -3.942 -13.253 1.00 0.00 O ATOM 78 CB GLN A 6 6.050 -4.814 -16.552 1.00 0.00 C ATOM 79 CG GLN A 6 6.808 -4.672 -17.853 1.00 0.00 C ATOM 80 CD GLN A 6 8.033 -5.552 -17.898 1.00 0.00 C ATOM 81 OE1 GLN A 6 9.143 -5.016 -17.417 1.00 0.00 O flip ATOM 82 NE2 GLN A 6 7.984 -6.694 -18.355 1.00 0.00 N flip ATOM 0 H GLN A 6 7.667 -2.225 -15.891 1.00 0.00 H new ATOM 0 HA GLN A 6 5.127 -3.300 -15.342 1.00 0.00 H new ATOM 0 HB2 GLN A 6 6.425 -5.693 -16.027 1.00 0.00 H new ATOM 0 HB3 GLN A 6 5.001 -5.003 -16.781 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.150 -4.925 -18.684 1.00 0.00 H new ATOM 0 HG3 GLN A 6 7.105 -3.632 -17.987 1.00 0.00 H new ATOM 0 HE21 GLN A 6 7.103 -7.062 -18.714 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.824 -7.272 -18.374 1.00 0.00 H new ATOM 91 N VAL A 7 8.077 -4.512 -14.532 1.00 0.00 N ATOM 92 CA VAL A 7 8.909 -4.982 -13.438 1.00 0.00 C ATOM 93 C VAL A 7 8.221 -6.067 -12.619 1.00 0.00 C ATOM 94 O VAL A 7 8.732 -6.467 -11.573 1.00 0.00 O ATOM 95 CB VAL A 7 9.362 -3.828 -12.522 1.00 0.00 C ATOM 96 CG1 VAL A 7 10.020 -2.758 -13.361 1.00 0.00 C ATOM 97 CG2 VAL A 7 8.208 -3.235 -11.726 1.00 0.00 C ATOM 0 H VAL A 7 8.519 -4.589 -15.448 1.00 0.00 H new ATOM 0 HA VAL A 7 9.796 -5.419 -13.898 1.00 0.00 H new ATOM 0 HB VAL A 7 10.072 -4.230 -11.800 1.00 0.00 H new ATOM 0 HG11 VAL A 7 10.343 -1.939 -12.718 1.00 0.00 H new ATOM 0 HG12 VAL A 7 10.885 -3.179 -13.874 1.00 0.00 H new ATOM 0 HG13 VAL A 7 9.308 -2.383 -14.097 1.00 0.00 H new ATOM 0 HG21 VAL A 7 8.578 -2.426 -11.096 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.455 -2.846 -12.412 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.763 -4.008 -11.099 1.00 0.00 H new ATOM 107 N GLY A 8 7.069 -6.561 -13.089 1.00 0.00 N ATOM 108 CA GLY A 8 6.390 -7.603 -12.352 1.00 0.00 C ATOM 109 C GLY A 8 6.158 -8.851 -13.179 1.00 0.00 C ATOM 110 O GLY A 8 6.434 -9.963 -12.728 1.00 0.00 O ATOM 0 H GLY A 8 6.609 -6.261 -13.949 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.978 -7.861 -11.471 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.432 -7.225 -11.996 1.00 0.00 H new ATOM 114 N GLN A 9 5.651 -8.663 -14.391 1.00 0.00 N ATOM 115 CA GLN A 9 5.373 -9.776 -15.300 1.00 0.00 C ATOM 116 C GLN A 9 4.507 -9.328 -16.477 1.00 0.00 C ATOM 117 O GLN A 9 4.346 -10.066 -17.449 1.00 0.00 O ATOM 118 CB GLN A 9 4.680 -10.927 -14.564 1.00 0.00 C ATOM 119 CG GLN A 9 3.583 -10.471 -13.617 1.00 0.00 C ATOM 120 CD GLN A 9 3.556 -11.269 -12.328 1.00 0.00 C ATOM 121 OE1 GLN A 9 2.930 -12.325 -12.252 1.00 0.00 O ATOM 122 NE2 GLN A 9 4.237 -10.764 -11.306 1.00 0.00 N ATOM 0 H GLN A 9 5.422 -7.745 -14.772 1.00 0.00 H new ATOM 0 HA GLN A 9 6.332 -10.125 -15.683 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.254 -11.612 -15.297 1.00 0.00 H new ATOM 0 HB3 GLN A 9 5.425 -11.488 -14.000 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.725 -9.416 -13.384 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.618 -10.560 -14.115 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.742 -9.885 -11.415 1.00 0.00 H new ATOM 0 HE22 GLN A 9 4.255 -11.256 -10.412 1.00 0.00 H new ATOM 131 N VAL A 10 3.951 -8.119 -16.393 1.00 0.00 N ATOM 132 CA VAL A 10 3.108 -7.601 -17.459 1.00 0.00 C ATOM 133 C VAL A 10 3.110 -6.070 -17.480 1.00 0.00 C ATOM 134 O VAL A 10 3.371 -5.468 -18.521 1.00 0.00 O ATOM 135 CB VAL A 10 1.657 -8.129 -17.346 1.00 0.00 C ATOM 136 CG1 VAL A 10 1.155 -8.072 -15.910 1.00 0.00 C ATOM 137 CG2 VAL A 10 0.722 -7.363 -18.274 1.00 0.00 C ATOM 0 H VAL A 10 4.071 -7.487 -15.601 1.00 0.00 H new ATOM 0 HA VAL A 10 3.530 -7.960 -18.398 1.00 0.00 H new ATOM 0 HB VAL A 10 1.664 -9.174 -17.656 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.134 -8.450 -15.866 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.796 -8.685 -15.276 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.176 -7.041 -15.558 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.290 -7.754 -18.174 1.00 0.00 H new ATOM 0 HG22 VAL A 10 0.730 -6.306 -18.007 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.056 -7.480 -19.305 1.00 0.00 H new ATOM 147 N GLU A 11 2.812 -5.436 -16.345 1.00 0.00 N ATOM 148 CA GLU A 11 2.781 -3.990 -16.277 1.00 0.00 C ATOM 149 C GLU A 11 2.562 -3.557 -14.840 1.00 0.00 C ATOM 150 O GLU A 11 3.169 -2.599 -14.367 1.00 0.00 O ATOM 151 CB GLU A 11 1.664 -3.463 -17.134 1.00 0.00 C ATOM 152 CG GLU A 11 0.510 -3.169 -16.264 1.00 0.00 C ATOM 153 CD GLU A 11 -0.638 -2.469 -16.963 1.00 0.00 C ATOM 154 OE1 GLU A 11 -1.318 -3.119 -17.786 1.00 0.00 O ATOM 155 OE2 GLU A 11 -0.859 -1.271 -16.688 1.00 0.00 O ATOM 0 H GLU A 11 2.591 -5.907 -15.468 1.00 0.00 H new ATOM 0 HA GLU A 11 3.729 -3.593 -16.639 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.982 -2.563 -17.660 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.390 -4.196 -17.893 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.144 -4.103 -15.838 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.846 -2.549 -15.433 1.00 0.00 H new ATOM 162 N LEU A 12 1.673 -4.308 -14.178 1.00 0.00 N ATOM 163 CA LEU A 12 1.284 -4.120 -12.793 1.00 0.00 C ATOM 164 C LEU A 12 1.870 -2.881 -12.159 1.00 0.00 C ATOM 165 O LEU A 12 1.168 -2.026 -11.621 1.00 0.00 O ATOM 166 CB LEU A 12 1.755 -5.326 -12.051 1.00 0.00 C ATOM 167 CG LEU A 12 3.175 -5.712 -12.358 1.00 0.00 C ATOM 168 CD1 LEU A 12 4.042 -5.446 -11.153 1.00 0.00 C ATOM 169 CD2 LEU A 12 3.233 -7.149 -12.794 1.00 0.00 C ATOM 0 H LEU A 12 1.191 -5.092 -14.619 1.00 0.00 H new ATOM 0 HA LEU A 12 0.203 -3.989 -12.751 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.662 -5.142 -10.981 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.101 -6.165 -12.288 1.00 0.00 H new ATOM 0 HG LEU A 12 3.557 -5.108 -13.181 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.071 -5.726 -11.376 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.001 -4.386 -10.902 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.681 -6.033 -10.308 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.265 -7.421 -13.015 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.852 -7.787 -11.996 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.624 -7.283 -13.688 1.00 0.00 H new ATOM 181 N GLY A 13 3.172 -2.823 -12.234 1.00 0.00 N ATOM 182 CA GLY A 13 3.917 -1.720 -11.676 1.00 0.00 C ATOM 183 C GLY A 13 4.201 -1.895 -10.194 1.00 0.00 C ATOM 184 O GLY A 13 5.233 -1.444 -9.697 1.00 0.00 O ATOM 0 H GLY A 13 3.748 -3.536 -12.682 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.860 -1.615 -12.213 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.359 -0.796 -11.828 1.00 0.00 H new ATOM 188 N GLY A 14 3.285 -2.554 -9.485 1.00 0.00 N ATOM 189 CA GLY A 14 3.466 -2.774 -8.063 1.00 0.00 C ATOM 190 C GLY A 14 2.385 -3.661 -7.478 1.00 0.00 C ATOM 191 O GLY A 14 1.835 -3.359 -6.422 1.00 0.00 O ATOM 0 H GLY A 14 2.423 -2.938 -9.872 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.441 -3.229 -7.889 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.466 -1.815 -7.546 1.00 0.00 H new ATOM 195 N GLY A 15 2.087 -4.757 -8.173 1.00 0.00 N ATOM 196 CA GLY A 15 1.066 -5.694 -7.726 1.00 0.00 C ATOM 197 C GLY A 15 1.069 -5.945 -6.226 1.00 0.00 C ATOM 198 O GLY A 15 0.025 -5.844 -5.583 1.00 0.00 O ATOM 0 H GLY A 15 2.541 -5.016 -9.049 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.087 -5.315 -8.018 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.208 -6.643 -8.243 1.00 0.00 H new ATOM 202 N PRO A 16 2.227 -6.280 -5.631 1.00 0.00 N ATOM 203 CA PRO A 16 2.321 -6.546 -4.191 1.00 0.00 C ATOM 204 C PRO A 16 1.857 -5.382 -3.374 1.00 0.00 C ATOM 205 O PRO A 16 1.007 -5.481 -2.489 1.00 0.00 O ATOM 206 CB PRO A 16 3.814 -6.791 -3.954 1.00 0.00 C ATOM 207 CG PRO A 16 4.504 -6.270 -5.170 1.00 0.00 C ATOM 208 CD PRO A 16 3.529 -6.431 -6.298 1.00 0.00 C ATOM 0 HA PRO A 16 1.691 -7.385 -3.897 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.158 -6.276 -3.057 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.019 -7.852 -3.811 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.784 -5.224 -5.042 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.422 -6.824 -5.365 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.677 -5.677 -7.071 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.626 -7.404 -6.780 1.00 0.00 H new ATOM 216 N GLY A 17 2.435 -4.290 -3.723 1.00 0.00 N ATOM 217 CA GLY A 17 2.137 -3.019 -3.090 1.00 0.00 C ATOM 218 C GLY A 17 1.064 -2.266 -3.848 1.00 0.00 C ATOM 219 O GLY A 17 1.006 -1.039 -3.813 1.00 0.00 O ATOM 0 H GLY A 17 3.137 -4.233 -4.461 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.810 -3.189 -2.064 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.042 -2.414 -3.040 1.00 0.00 H new ATOM 223 N ALA A 18 0.231 -3.021 -4.554 1.00 0.00 N ATOM 224 CA ALA A 18 -0.832 -2.471 -5.357 1.00 0.00 C ATOM 225 C ALA A 18 -2.087 -2.211 -4.560 1.00 0.00 C ATOM 226 O ALA A 18 -3.094 -1.712 -5.063 1.00 0.00 O ATOM 227 CB ALA A 18 -1.115 -3.420 -6.485 1.00 0.00 C ATOM 0 H ALA A 18 0.282 -4.039 -4.579 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.507 -1.504 -5.741 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.918 -3.020 -7.104 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.217 -3.544 -7.090 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.416 -4.386 -6.081 1.00 0.00 H new ATOM 233 N GLY A 19 -1.986 -2.564 -3.325 1.00 0.00 N ATOM 234 CA GLY A 19 -3.078 -2.403 -2.384 1.00 0.00 C ATOM 235 C GLY A 19 -3.342 -0.950 -2.039 1.00 0.00 C ATOM 236 O GLY A 19 -4.494 -0.524 -1.962 1.00 0.00 O ATOM 0 H GLY A 19 -1.145 -2.977 -2.922 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.982 -2.843 -2.804 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.850 -2.954 -1.471 1.00 0.00 H new ATOM 240 N SER A 20 -2.271 -0.188 -1.830 1.00 0.00 N ATOM 241 CA SER A 20 -2.389 1.230 -1.490 1.00 0.00 C ATOM 242 C SER A 20 -1.039 1.807 -1.067 1.00 0.00 C ATOM 243 O SER A 20 -0.779 2.996 -1.245 1.00 0.00 O ATOM 244 CB SER A 20 -3.409 1.432 -0.365 1.00 0.00 C ATOM 245 OG SER A 20 -4.698 1.704 -0.888 1.00 0.00 O ATOM 0 H SER A 20 -1.311 -0.528 -1.890 1.00 0.00 H new ATOM 0 HA SER A 20 -2.731 1.756 -2.381 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.447 0.540 0.260 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.091 2.255 0.275 1.00 0.00 H new ATOM 0 HG SER A 20 -5.052 0.899 -1.320 1.00 0.00 H new ATOM 251 N LEU A 21 -0.187 0.957 -0.503 1.00 0.00 N ATOM 252 CA LEU A 21 1.134 1.380 -0.050 1.00 0.00 C ATOM 253 C LEU A 21 2.154 1.297 -1.185 1.00 0.00 C ATOM 254 O LEU A 21 2.861 0.297 -1.320 1.00 0.00 O ATOM 255 CB LEU A 21 1.581 0.503 1.124 1.00 0.00 C ATOM 256 CG LEU A 21 0.809 0.715 2.430 1.00 0.00 C ATOM 257 CD1 LEU A 21 0.694 2.196 2.761 1.00 0.00 C ATOM 258 CD2 LEU A 21 -0.571 0.079 2.340 1.00 0.00 C ATOM 0 H LEU A 21 -0.388 -0.031 -0.348 1.00 0.00 H new ATOM 0 HA LEU A 21 1.073 2.419 0.275 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.487 -0.543 0.831 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.639 0.688 1.312 1.00 0.00 H new ATOM 0 HG LEU A 21 1.363 0.232 3.235 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.142 2.319 3.693 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.691 2.623 2.871 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.167 2.709 1.956 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.107 0.238 3.276 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.128 0.533 1.521 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.467 -0.991 2.159 1.00 0.00 H new ATOM 270 N GLN A 22 2.215 2.340 -2.018 1.00 0.00 N ATOM 271 CA GLN A 22 3.135 2.354 -3.150 1.00 0.00 C ATOM 272 C GLN A 22 3.925 3.665 -3.235 1.00 0.00 C ATOM 273 O GLN A 22 5.102 3.694 -2.877 1.00 0.00 O ATOM 274 CB GLN A 22 2.364 2.054 -4.447 1.00 0.00 C ATOM 275 CG GLN A 22 0.875 1.812 -4.205 1.00 0.00 C ATOM 276 CD GLN A 22 -0.018 2.931 -4.686 1.00 0.00 C ATOM 277 OE1 GLN A 22 -0.196 3.141 -5.886 1.00 0.00 O ATOM 278 NE2 GLN A 22 -0.586 3.659 -3.730 1.00 0.00 N ATOM 0 H GLN A 22 1.641 3.178 -1.928 1.00 0.00 H new ATOM 0 HA GLN A 22 3.878 1.570 -3.002 1.00 0.00 H new ATOM 0 HB2 GLN A 22 2.485 2.888 -5.138 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.797 1.177 -4.928 1.00 0.00 H new ATOM 0 HG2 GLN A 22 0.582 0.888 -4.704 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.711 1.664 -3.138 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.406 3.443 -2.750 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.202 4.433 -3.977 1.00 0.00 H new ATOM 287 N PRO A 23 3.315 4.776 -3.690 1.00 0.00 N ATOM 288 CA PRO A 23 4.006 6.058 -3.781 1.00 0.00 C ATOM 289 C PRO A 23 4.053 6.752 -2.459 1.00 0.00 C ATOM 290 O PRO A 23 4.954 7.526 -2.133 1.00 0.00 O ATOM 291 CB PRO A 23 3.125 6.833 -4.737 1.00 0.00 C ATOM 292 CG PRO A 23 1.758 6.341 -4.476 1.00 0.00 C ATOM 293 CD PRO A 23 1.912 4.896 -4.135 1.00 0.00 C ATOM 0 HA PRO A 23 5.043 5.959 -4.101 1.00 0.00 H new ATOM 0 HB2 PRO A 23 3.199 7.906 -4.561 1.00 0.00 H new ATOM 0 HB3 PRO A 23 3.417 6.659 -5.773 1.00 0.00 H new ATOM 0 HG2 PRO A 23 1.293 6.890 -3.657 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.120 6.472 -5.350 1.00 0.00 H new ATOM 0 HD2 PRO A 23 1.218 4.596 -3.350 1.00 0.00 H new ATOM 0 HD3 PRO A 23 1.712 4.260 -4.997 1.00 0.00 H new ATOM 301 N LEU A 24 3.049 6.430 -1.729 1.00 0.00 N ATOM 302 CA LEU A 24 2.831 6.940 -0.397 1.00 0.00 C ATOM 303 C LEU A 24 3.186 5.878 0.625 1.00 0.00 C ATOM 304 O LEU A 24 2.555 5.772 1.678 1.00 0.00 O ATOM 305 CB LEU A 24 1.373 7.363 -0.230 1.00 0.00 C ATOM 306 CG LEU A 24 0.337 6.343 -0.714 1.00 0.00 C ATOM 307 CD1 LEU A 24 -0.609 5.964 0.415 1.00 0.00 C ATOM 308 CD2 LEU A 24 -0.443 6.892 -1.902 1.00 0.00 C ATOM 0 H LEU A 24 2.324 5.783 -2.039 1.00 0.00 H new ATOM 0 HA LEU A 24 3.469 7.810 -0.241 1.00 0.00 H new ATOM 0 HB2 LEU A 24 1.190 7.570 0.824 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.219 8.297 -0.770 1.00 0.00 H new ATOM 0 HG LEU A 24 0.866 5.446 -1.036 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.337 5.239 0.052 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.040 5.527 1.235 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.129 6.854 0.768 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.173 6.153 -2.231 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.959 7.806 -1.608 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.245 7.111 -2.719 1.00 0.00 H new ATOM 320 N ALA A 25 4.182 5.070 0.291 1.00 0.00 N ATOM 321 CA ALA A 25 4.601 3.991 1.162 1.00 0.00 C ATOM 322 C ALA A 25 6.061 3.625 0.937 1.00 0.00 C ATOM 323 O ALA A 25 6.505 3.477 -0.201 1.00 0.00 O ATOM 324 CB ALA A 25 3.711 2.782 0.916 1.00 0.00 C ATOM 0 H ALA A 25 4.712 5.144 -0.577 1.00 0.00 H new ATOM 0 HA ALA A 25 4.504 4.321 2.196 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.019 1.965 1.568 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.674 3.044 1.128 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.801 2.470 -0.125 1.00 0.00 H new ATOM 330 N LEU A 26 6.799 3.448 2.029 1.00 0.00 N ATOM 331 CA LEU A 26 8.201 3.063 1.937 1.00 0.00 C ATOM 332 C LEU A 26 8.324 1.545 1.892 1.00 0.00 C ATOM 333 O LEU A 26 9.406 0.980 2.059 1.00 0.00 O ATOM 334 CB LEU A 26 9.001 3.635 3.112 1.00 0.00 C ATOM 335 CG LEU A 26 10.216 4.476 2.717 1.00 0.00 C ATOM 336 CD1 LEU A 26 9.793 5.658 1.860 1.00 0.00 C ATOM 337 CD2 LEU A 26 10.957 4.953 3.957 1.00 0.00 C ATOM 0 H LEU A 26 6.451 3.564 2.981 1.00 0.00 H new ATOM 0 HA LEU A 26 8.614 3.475 1.017 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.336 4.248 3.721 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.338 2.810 3.739 1.00 0.00 H new ATOM 0 HG LEU A 26 10.890 3.852 2.130 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.671 6.244 1.589 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.306 5.295 0.955 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.098 6.284 2.420 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.819 5.550 3.659 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.290 5.560 4.569 1.00 0.00 H new ATOM 0 HD23 LEU A 26 11.294 4.091 4.533 1.00 0.00 H new ATOM 349 N GLU A 27 7.191 0.902 1.653 1.00 0.00 N ATOM 350 CA GLU A 27 7.104 -0.541 1.560 1.00 0.00 C ATOM 351 C GLU A 27 7.628 -1.034 0.228 1.00 0.00 C ATOM 352 O GLU A 27 8.814 -0.913 -0.086 1.00 0.00 O ATOM 353 CB GLU A 27 5.654 -0.987 1.763 1.00 0.00 C ATOM 354 CG GLU A 27 5.036 -0.478 3.041 1.00 0.00 C ATOM 355 CD GLU A 27 5.128 -1.477 4.177 1.00 0.00 C ATOM 356 OE1 GLU A 27 4.910 -2.682 3.927 1.00 0.00 O ATOM 357 OE2 GLU A 27 5.414 -1.056 5.317 1.00 0.00 O ATOM 0 H GLU A 27 6.298 1.376 1.517 1.00 0.00 H new ATOM 0 HA GLU A 27 7.725 -0.976 2.343 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.056 -0.644 0.919 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.614 -2.076 1.759 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.532 0.447 3.336 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.989 -0.235 2.861 1.00 0.00 H new ATOM 364 N GLY A 28 6.728 -1.603 -0.533 1.00 0.00 N ATOM 365 CA GLY A 28 7.072 -2.145 -1.831 1.00 0.00 C ATOM 366 C GLY A 28 8.072 -3.272 -1.706 1.00 0.00 C ATOM 367 O GLY A 28 8.916 -3.472 -2.580 1.00 0.00 O ATOM 0 H GLY A 28 5.746 -1.705 -0.278 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.172 -2.508 -2.327 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.486 -1.356 -2.459 1.00 0.00 H new ATOM 371 N SER A 29 7.980 -3.999 -0.595 1.00 0.00 N ATOM 372 CA SER A 29 8.885 -5.108 -0.314 1.00 0.00 C ATOM 373 C SER A 29 10.236 -4.589 0.161 1.00 0.00 C ATOM 374 O SER A 29 11.230 -5.313 0.136 1.00 0.00 O ATOM 375 CB SER A 29 9.062 -5.998 -1.548 1.00 0.00 C ATOM 376 OG SER A 29 9.104 -7.368 -1.188 1.00 0.00 O ATOM 0 H SER A 29 7.281 -3.837 0.130 1.00 0.00 H new ATOM 0 HA SER A 29 8.443 -5.710 0.480 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.241 -5.827 -2.244 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.982 -5.727 -2.067 1.00 0.00 H new ATOM 0 HG SER A 29 9.216 -7.915 -1.994 1.00 0.00 H new ATOM 382 N LEU A 30 10.260 -3.313 0.552 1.00 0.00 N ATOM 383 CA LEU A 30 11.477 -2.637 1.001 1.00 0.00 C ATOM 384 C LEU A 30 12.172 -2.115 -0.218 1.00 0.00 C ATOM 385 O LEU A 30 13.386 -2.222 -0.396 1.00 0.00 O ATOM 386 CB LEU A 30 12.383 -3.551 1.829 1.00 0.00 C ATOM 387 CG LEU A 30 11.841 -3.850 3.222 1.00 0.00 C ATOM 388 CD1 LEU A 30 11.650 -2.554 3.991 1.00 0.00 C ATOM 389 CD2 LEU A 30 10.523 -4.602 3.123 1.00 0.00 C ATOM 0 H LEU A 30 9.432 -2.718 0.566 1.00 0.00 H new ATOM 0 HA LEU A 30 11.218 -1.817 1.671 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.524 -4.490 1.294 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.365 -3.087 1.922 1.00 0.00 H new ATOM 0 HG LEU A 30 12.558 -4.475 3.754 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.262 -2.775 4.986 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.607 -2.040 4.080 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.943 -1.916 3.460 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.146 -4.810 4.125 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.798 -3.995 2.581 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.679 -5.541 2.592 1.00 0.00 H new ATOM 401 N GLN A 31 11.328 -1.557 -1.059 1.00 0.00 N ATOM 402 CA GLN A 31 11.716 -0.987 -2.321 1.00 0.00 C ATOM 403 C GLN A 31 12.563 -1.960 -3.136 1.00 0.00 C ATOM 404 O GLN A 31 13.800 -1.956 -2.960 1.00 0.00 O ATOM 405 CB GLN A 31 12.460 0.334 -2.117 1.00 0.00 C ATOM 406 CG GLN A 31 11.545 1.547 -2.068 1.00 0.00 C ATOM 407 CD GLN A 31 10.987 1.911 -3.430 1.00 0.00 C ATOM 408 OE1 GLN A 31 9.864 1.302 -3.790 1.00 0.00 O flip ATOM 409 NE2 GLN A 31 11.558 2.731 -4.149 1.00 0.00 N flip ATOM 410 OXT GLN A 31 11.983 -2.716 -3.942 1.00 0.00 O ATOM 0 H GLN A 31 10.327 -1.488 -0.874 1.00 0.00 H new ATOM 0 HA GLN A 31 10.805 -0.786 -2.884 1.00 0.00 H new ATOM 0 HB2 GLN A 31 13.029 0.281 -1.189 1.00 0.00 H new ATOM 0 HB3 GLN A 31 13.180 0.465 -2.925 1.00 0.00 H new ATOM 0 HG2 GLN A 31 10.721 1.348 -1.383 1.00 0.00 H new ATOM 0 HG3 GLN A 31 12.096 2.397 -1.666 1.00 0.00 H new ATOM 0 HE21 GLN A 31 12.420 3.175 -3.832 1.00 0.00 H new ATOM 0 HE22 GLN A 31 11.169 2.966 -5.062 1.00 0.00 H new TER 419 GLN A 31