USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=7 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 13 HIS :FLIP no HD1:sc= -1.28 F(o=-4.1!,f=-2.8) USER MOD Set 1.2: A 16 LYS NZ :NH3+ -119:sc= -1.47! (180deg=-5.51!) USER MOD Set 2.1: A 14 HIS : no HD1:sc= -8.64! C(o=-11!,f=-12!) USER MOD Set 2.2: A 15 GLN :FLIP amide:sc= -2.27! C(o=-16!,f=-11!) USER MOD Single : A 6 HIS : no HD1:sc= -0.146 X(o=-0.15,f=-0.00094) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -2.36! C(o=-2.4!,f=-8.7!) USER MOD Single : A 28 LYS NZ :NH3+ 158:sc=-0.00114 (180deg=-0.133) USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 18.007 -5.628 -0.218 1.00 0.00 N ATOM 16 CA ALA A 2 16.904 -6.034 0.695 1.00 0.00 C ATOM 17 C ALA A 2 16.124 -4.794 1.138 1.00 0.00 C ATOM 18 O ALA A 2 15.010 -4.564 0.709 1.00 0.00 O ATOM 19 CB ALA A 2 17.496 -6.730 1.922 1.00 0.00 C ATOM 0 HA ALA A 2 16.232 -6.717 0.175 1.00 0.00 H new ATOM 0 HB1 ALA A 2 16.692 -7.029 2.594 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.053 -7.612 1.607 1.00 0.00 H new ATOM 0 HB3 ALA A 2 18.166 -6.045 2.441 1.00 0.00 H new ATOM 25 N GLU A 3 16.700 -3.991 1.990 1.00 0.00 N ATOM 26 CA GLU A 3 15.990 -2.769 2.457 1.00 0.00 C ATOM 27 C GLU A 3 15.347 -2.054 1.269 1.00 0.00 C ATOM 28 O GLU A 3 14.322 -1.414 1.397 1.00 0.00 O ATOM 29 CB GLU A 3 16.973 -1.840 3.138 1.00 0.00 C ATOM 30 CG GLU A 3 18.096 -1.465 2.170 1.00 0.00 C ATOM 31 CD GLU A 3 18.758 -0.166 2.633 1.00 0.00 C ATOM 32 OE1 GLU A 3 19.379 -0.182 3.683 1.00 0.00 O ATOM 33 OE2 GLU A 3 18.632 0.823 1.931 1.00 0.00 O ATOM 0 H GLU A 3 17.631 -4.129 2.382 1.00 0.00 H new ATOM 0 HA GLU A 3 15.212 -3.056 3.164 1.00 0.00 H new ATOM 0 HB2 GLU A 3 16.460 -0.941 3.478 1.00 0.00 H new ATOM 0 HB3 GLU A 3 17.390 -2.323 4.022 1.00 0.00 H new ATOM 0 HG2 GLU A 3 18.834 -2.266 2.125 1.00 0.00 H new ATOM 0 HG3 GLU A 3 17.697 -1.343 1.163 1.00 0.00 H new ATOM 40 N PHE A 4 15.940 -2.159 0.111 1.00 0.00 N ATOM 41 CA PHE A 4 15.361 -1.485 -1.085 1.00 0.00 C ATOM 42 C PHE A 4 13.960 -2.033 -1.358 1.00 0.00 C ATOM 43 O PHE A 4 12.982 -1.311 -1.323 1.00 0.00 O ATOM 44 CB PHE A 4 16.251 -1.738 -2.294 1.00 0.00 C ATOM 45 CG PHE A 4 16.733 -0.409 -2.811 1.00 0.00 C ATOM 46 CD1 PHE A 4 17.855 0.199 -2.237 1.00 0.00 C ATOM 47 CD2 PHE A 4 16.055 0.217 -3.863 1.00 0.00 C ATOM 48 CE1 PHE A 4 18.303 1.437 -2.717 1.00 0.00 C ATOM 49 CE2 PHE A 4 16.501 1.455 -4.344 1.00 0.00 C ATOM 50 CZ PHE A 4 17.626 2.065 -3.772 1.00 0.00 C ATOM 0 H PHE A 4 16.799 -2.682 -0.058 1.00 0.00 H new ATOM 0 HA PHE A 4 15.299 -0.413 -0.898 1.00 0.00 H new ATOM 0 HB2 PHE A 4 17.097 -2.368 -2.018 1.00 0.00 H new ATOM 0 HB3 PHE A 4 15.698 -2.269 -3.069 1.00 0.00 H new ATOM 0 HD1 PHE A 4 18.376 -0.286 -1.424 1.00 0.00 H new ATOM 0 HD2 PHE A 4 15.189 -0.254 -4.304 1.00 0.00 H new ATOM 0 HE1 PHE A 4 19.169 1.907 -2.275 1.00 0.00 H new ATOM 0 HE2 PHE A 4 15.978 1.939 -5.155 1.00 0.00 H new ATOM 0 HZ PHE A 4 17.971 3.018 -4.144 1.00 0.00 H new ATOM 60 N ARG A 5 13.851 -3.308 -1.625 1.00 0.00 N ATOM 61 CA ARG A 5 12.509 -3.895 -1.897 1.00 0.00 C ATOM 62 C ARG A 5 11.666 -3.858 -0.625 1.00 0.00 C ATOM 63 O ARG A 5 10.480 -4.121 -0.642 1.00 0.00 O ATOM 64 CB ARG A 5 12.664 -5.340 -2.374 1.00 0.00 C ATOM 65 CG ARG A 5 13.772 -5.428 -3.408 1.00 0.00 C ATOM 66 CD ARG A 5 13.769 -6.839 -3.956 1.00 0.00 C ATOM 67 NE ARG A 5 14.324 -6.852 -5.347 1.00 0.00 N ATOM 68 CZ ARG A 5 13.838 -6.071 -6.275 1.00 0.00 C ATOM 69 NH1 ARG A 5 12.740 -5.396 -6.065 1.00 0.00 N ATOM 70 NH2 ARG A 5 14.424 -6.008 -7.439 1.00 0.00 N ATOM 0 H ARG A 5 14.630 -3.965 -1.666 1.00 0.00 H new ATOM 0 HA ARG A 5 12.012 -3.314 -2.674 1.00 0.00 H new ATOM 0 HB2 ARG A 5 12.892 -5.989 -1.528 1.00 0.00 H new ATOM 0 HB3 ARG A 5 11.726 -5.693 -2.803 1.00 0.00 H new ATOM 0 HG2 ARG A 5 13.609 -4.705 -4.208 1.00 0.00 H new ATOM 0 HG3 ARG A 5 14.737 -5.193 -2.958 1.00 0.00 H new ATOM 0 HD2 ARG A 5 14.363 -7.488 -3.313 1.00 0.00 H new ATOM 0 HD3 ARG A 5 12.753 -7.235 -3.958 1.00 0.00 H new ATOM 0 HE ARG A 5 15.094 -7.481 -5.574 1.00 0.00 H new ATOM 0 HH11 ARG A 5 12.255 -5.476 -5.171 1.00 0.00 H new ATOM 0 HH12 ARG A 5 12.367 -4.789 -6.795 1.00 0.00 H new ATOM 0 HH21 ARG A 5 15.258 -6.567 -7.621 1.00 0.00 H new ATOM 0 HH22 ARG A 5 14.049 -5.400 -8.167 1.00 0.00 H new ATOM 84 N HIS A 6 12.271 -3.521 0.472 1.00 0.00 N ATOM 85 CA HIS A 6 11.514 -3.448 1.752 1.00 0.00 C ATOM 86 C HIS A 6 10.644 -2.195 1.737 1.00 0.00 C ATOM 87 O HIS A 6 9.436 -2.272 1.645 1.00 0.00 O ATOM 88 CB HIS A 6 12.493 -3.378 2.926 1.00 0.00 C ATOM 89 CG HIS A 6 11.769 -3.707 4.203 1.00 0.00 C ATOM 90 ND1 HIS A 6 12.042 -4.854 4.931 1.00 0.00 N ATOM 91 CD2 HIS A 6 10.780 -3.050 4.894 1.00 0.00 C ATOM 92 CE1 HIS A 6 11.233 -4.854 6.007 1.00 0.00 C ATOM 93 NE2 HIS A 6 10.443 -3.777 6.032 1.00 0.00 N ATOM 0 H HIS A 6 13.262 -3.291 0.542 1.00 0.00 H new ATOM 0 HA HIS A 6 10.888 -4.334 1.863 1.00 0.00 H new ATOM 0 HB2 HIS A 6 13.314 -4.077 2.771 1.00 0.00 H new ATOM 0 HB3 HIS A 6 12.930 -2.382 2.990 1.00 0.00 H new ATOM 0 HD2 HIS A 6 10.332 -2.112 4.599 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.224 -5.630 6.758 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.743 -3.539 6.734 1.00 0.00 H new ATOM 101 N ASP A 7 11.248 -1.041 1.814 1.00 0.00 N ATOM 102 CA ASP A 7 10.451 0.216 1.791 1.00 0.00 C ATOM 103 C ASP A 7 9.573 0.227 0.540 1.00 0.00 C ATOM 104 O ASP A 7 8.436 0.650 0.574 1.00 0.00 O ATOM 105 CB ASP A 7 11.393 1.419 1.771 1.00 0.00 C ATOM 106 CG ASP A 7 10.603 2.684 1.429 1.00 0.00 C ATOM 107 OD1 ASP A 7 9.763 3.069 2.227 1.00 0.00 O ATOM 108 OD2 ASP A 7 10.850 3.248 0.376 1.00 0.00 O ATOM 0 H ASP A 7 12.257 -0.915 1.892 1.00 0.00 H new ATOM 0 HA ASP A 7 9.822 0.270 2.680 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.876 1.531 2.741 1.00 0.00 H new ATOM 0 HB3 ASP A 7 12.184 1.262 1.037 1.00 0.00 H new ATOM 113 N SER A 8 10.088 -0.240 -0.565 1.00 0.00 N ATOM 114 CA SER A 8 9.270 -0.260 -1.810 1.00 0.00 C ATOM 115 C SER A 8 7.943 -0.961 -1.516 1.00 0.00 C ATOM 116 O SER A 8 6.886 -0.359 -1.564 1.00 0.00 O ATOM 117 CB SER A 8 10.019 -1.020 -2.904 1.00 0.00 C ATOM 118 OG SER A 8 10.451 -0.104 -3.901 1.00 0.00 O ATOM 0 H SER A 8 11.035 -0.607 -0.659 1.00 0.00 H new ATOM 0 HA SER A 8 9.084 0.760 -2.148 1.00 0.00 H new ATOM 0 HB2 SER A 8 10.876 -1.543 -2.478 1.00 0.00 H new ATOM 0 HB3 SER A 8 9.371 -1.777 -3.346 1.00 0.00 H new ATOM 0 HG SER A 8 10.933 -0.588 -4.603 1.00 0.00 H new ATOM 124 N GLY A 9 7.990 -2.226 -1.198 1.00 0.00 N ATOM 125 CA GLY A 9 6.733 -2.961 -0.886 1.00 0.00 C ATOM 126 C GLY A 9 6.187 -2.479 0.458 1.00 0.00 C ATOM 127 O GLY A 9 5.115 -2.865 0.880 1.00 0.00 O ATOM 0 H GLY A 9 8.844 -2.781 -1.141 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.996 -2.795 -1.672 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.924 -4.033 -0.850 1.00 0.00 H new ATOM 131 N TYR A 10 6.919 -1.635 1.137 1.00 0.00 N ATOM 132 CA TYR A 10 6.456 -1.124 2.448 1.00 0.00 C ATOM 133 C TYR A 10 5.317 -0.128 2.235 1.00 0.00 C ATOM 134 O TYR A 10 4.218 -0.298 2.736 1.00 0.00 O ATOM 135 CB TYR A 10 7.620 -0.420 3.137 1.00 0.00 C ATOM 136 CG TYR A 10 7.306 -0.282 4.596 1.00 0.00 C ATOM 137 CD1 TYR A 10 6.978 -1.416 5.343 1.00 0.00 C ATOM 138 CD2 TYR A 10 7.341 0.977 5.201 1.00 0.00 C ATOM 139 CE1 TYR A 10 6.683 -1.294 6.707 1.00 0.00 C ATOM 140 CE2 TYR A 10 7.046 1.105 6.564 1.00 0.00 C ATOM 141 CZ TYR A 10 6.717 -0.031 7.319 1.00 0.00 C ATOM 142 OH TYR A 10 6.428 0.092 8.663 1.00 0.00 O ATOM 0 H TYR A 10 7.825 -1.279 0.831 1.00 0.00 H new ATOM 0 HA TYR A 10 6.101 -1.950 3.064 1.00 0.00 H new ATOM 0 HB2 TYR A 10 8.539 -0.990 3.001 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.784 0.561 2.692 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.952 -2.386 4.869 1.00 0.00 H new ATOM 0 HD2 TYR A 10 7.595 1.850 4.618 1.00 0.00 H new ATOM 0 HE1 TYR A 10 6.430 -2.170 7.286 1.00 0.00 H new ATOM 0 HE2 TYR A 10 7.072 2.077 7.034 1.00 0.00 H new ATOM 0 HH TYR A 10 6.498 1.033 8.928 1.00 0.00 H new ATOM 152 N GLU A 11 5.562 0.909 1.483 1.00 0.00 N ATOM 153 CA GLU A 11 4.495 1.904 1.235 1.00 0.00 C ATOM 154 C GLU A 11 3.498 1.281 0.272 1.00 0.00 C ATOM 155 O GLU A 11 2.302 1.410 0.420 1.00 0.00 O ATOM 156 CB GLU A 11 5.095 3.167 0.617 1.00 0.00 C ATOM 157 CG GLU A 11 5.421 4.172 1.723 1.00 0.00 C ATOM 158 CD GLU A 11 6.634 5.009 1.313 1.00 0.00 C ATOM 159 OE1 GLU A 11 7.582 4.433 0.804 1.00 0.00 O ATOM 160 OE2 GLU A 11 6.594 6.212 1.514 1.00 0.00 O ATOM 0 H GLU A 11 6.456 1.106 1.032 1.00 0.00 H new ATOM 0 HA GLU A 11 4.004 2.179 2.169 1.00 0.00 H new ATOM 0 HB2 GLU A 11 5.998 2.918 0.060 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.393 3.606 -0.092 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.563 4.820 1.904 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.627 3.648 2.656 1.00 0.00 H new ATOM 167 N VAL A 12 3.984 0.576 -0.703 1.00 0.00 N ATOM 168 CA VAL A 12 3.058 -0.080 -1.656 1.00 0.00 C ATOM 169 C VAL A 12 2.168 -1.015 -0.871 1.00 0.00 C ATOM 170 O VAL A 12 0.993 -1.153 -1.139 1.00 0.00 O ATOM 171 CB VAL A 12 3.866 -0.824 -2.690 1.00 0.00 C ATOM 172 CG1 VAL A 12 3.011 -1.900 -3.370 1.00 0.00 C ATOM 173 CG2 VAL A 12 4.295 0.212 -3.698 1.00 0.00 C ATOM 0 H VAL A 12 4.977 0.426 -0.881 1.00 0.00 H new ATOM 0 HA VAL A 12 2.436 0.649 -2.176 1.00 0.00 H new ATOM 0 HB VAL A 12 4.720 -1.329 -2.239 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.611 -2.426 -4.113 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.656 -2.609 -2.622 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.157 -1.431 -3.859 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.888 -0.264 -4.479 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.414 0.674 -4.142 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.894 0.976 -3.202 1.00 0.00 H new ATOM 183 N HIS A 13 2.715 -1.619 0.134 1.00 0.00 N ATOM 184 CA HIS A 13 1.885 -2.498 0.990 1.00 0.00 C ATOM 185 C HIS A 13 0.727 -1.639 1.464 1.00 0.00 C ATOM 186 O HIS A 13 -0.429 -1.934 1.238 1.00 0.00 O ATOM 187 CB HIS A 13 2.685 -2.959 2.204 1.00 0.00 C ATOM 188 CG HIS A 13 1.757 -3.629 3.179 1.00 0.00 C ATOM 189 ND1 HIS A 13 0.697 -3.150 3.908 1.00 0.00 N flip ATOM 190 CD2 HIS A 13 1.857 -4.974 3.497 1.00 0.00 C flip ATOM 191 CE1 HIS A 13 0.146 -4.178 4.667 1.00 0.00 C flip ATOM 192 NE2 HIS A 13 0.882 -5.255 4.381 1.00 0.00 N flip ATOM 0 H HIS A 13 3.697 -1.544 0.401 1.00 0.00 H new ATOM 0 HA HIS A 13 1.553 -3.381 0.444 1.00 0.00 H new ATOM 0 HB2 HIS A 13 3.470 -3.650 1.897 1.00 0.00 H new ATOM 0 HB3 HIS A 13 3.176 -2.108 2.676 1.00 0.00 H new ATOM 0 HD2 HIS A 13 2.585 -5.670 3.107 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -0.695 -4.118 5.342 1.00 0.00 H new ATOM 0 HE2 HIS A 13 0.724 -6.179 4.784 1.00 0.00 H new ATOM 200 N HIS A 14 1.052 -0.548 2.101 1.00 0.00 N ATOM 201 CA HIS A 14 -0.006 0.382 2.579 1.00 0.00 C ATOM 202 C HIS A 14 -0.960 0.664 1.415 1.00 0.00 C ATOM 203 O HIS A 14 -2.131 0.912 1.607 1.00 0.00 O ATOM 204 CB HIS A 14 0.650 1.686 3.090 1.00 0.00 C ATOM 205 CG HIS A 14 0.511 2.809 2.087 1.00 0.00 C ATOM 206 ND1 HIS A 14 1.612 3.405 1.495 1.00 0.00 N ATOM 207 CD2 HIS A 14 -0.588 3.435 1.550 1.00 0.00 C ATOM 208 CE1 HIS A 14 1.161 4.337 0.640 1.00 0.00 C ATOM 209 NE2 HIS A 14 -0.173 4.401 0.636 1.00 0.00 N ATOM 0 H HIS A 14 2.008 -0.261 2.311 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.568 -0.059 3.403 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.189 1.980 4.033 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.706 1.507 3.293 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.615 3.212 1.798 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.799 4.959 0.030 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.762 5.024 0.083 1.00 0.00 H new ATOM 217 N GLN A 15 -0.458 0.629 0.209 1.00 0.00 N ATOM 218 CA GLN A 15 -1.330 0.891 -0.967 1.00 0.00 C ATOM 219 C GLN A 15 -2.381 -0.208 -1.074 1.00 0.00 C ATOM 220 O GLN A 15 -3.551 0.051 -1.260 1.00 0.00 O ATOM 221 CB GLN A 15 -0.476 0.892 -2.232 1.00 0.00 C ATOM 222 CG GLN A 15 -0.857 2.089 -3.093 1.00 0.00 C ATOM 223 CD GLN A 15 0.167 3.202 -2.888 1.00 0.00 C ATOM 224 OE1 GLN A 15 0.830 3.257 -1.767 1.00 0.00 O flip ATOM 225 NE2 GLN A 15 0.366 4.030 -3.755 1.00 0.00 N flip ATOM 0 H GLN A 15 0.518 0.430 -0.010 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.822 1.857 -0.850 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.581 0.938 -1.971 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.627 -0.033 -2.788 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.892 1.800 -4.143 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.853 2.442 -2.826 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.154 3.986 -4.632 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.053 4.769 -3.606 1.00 0.00 H new ATOM 234 N LYS A 16 -1.964 -1.434 -0.965 1.00 0.00 N ATOM 235 CA LYS A 16 -2.924 -2.568 -1.067 1.00 0.00 C ATOM 236 C LYS A 16 -3.927 -2.508 0.088 1.00 0.00 C ATOM 237 O LYS A 16 -5.121 -2.612 -0.111 1.00 0.00 O ATOM 238 CB LYS A 16 -2.156 -3.888 -0.995 1.00 0.00 C ATOM 239 CG LYS A 16 -3.147 -5.055 -1.010 1.00 0.00 C ATOM 240 CD LYS A 16 -3.232 -5.674 0.373 1.00 0.00 C ATOM 241 CE LYS A 16 -1.829 -6.035 0.866 1.00 0.00 C ATOM 242 NZ LYS A 16 -1.385 -5.035 1.878 1.00 0.00 N ATOM 0 H LYS A 16 -0.993 -1.704 -0.808 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.459 -2.500 -2.014 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.470 -3.969 -1.838 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.552 -3.921 -0.088 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.131 -4.705 -1.323 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.830 -5.804 -1.735 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.702 -4.976 1.066 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.858 -6.566 0.345 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.831 -7.034 1.303 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.132 -6.055 0.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.527 -4.555 1.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.138 -4.334 2.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.179 -5.518 2.776 1.00 0.00 H new ATOM 256 N LEU A 17 -3.454 -2.352 1.294 1.00 0.00 N ATOM 257 CA LEU A 17 -4.375 -2.299 2.454 1.00 0.00 C ATOM 258 C LEU A 17 -5.303 -1.089 2.326 1.00 0.00 C ATOM 259 O LEU A 17 -6.434 -1.109 2.775 1.00 0.00 O ATOM 260 CB LEU A 17 -3.538 -2.180 3.723 1.00 0.00 C ATOM 261 CG LEU A 17 -4.004 -3.218 4.745 1.00 0.00 C ATOM 262 CD1 LEU A 17 -5.530 -3.188 4.848 1.00 0.00 C ATOM 263 CD2 LEU A 17 -3.551 -4.609 4.293 1.00 0.00 C ATOM 0 H LEU A 17 -2.464 -2.259 1.522 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.986 -3.201 2.491 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.484 -2.331 3.491 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.632 -1.177 4.140 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.572 -2.989 5.719 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.860 -3.928 5.577 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.854 -2.197 5.166 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.965 -3.417 3.875 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.881 -5.353 5.018 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.985 -4.835 3.319 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.464 -4.631 4.219 1.00 0.00 H new ATOM 275 N VAL A 18 -4.839 -0.036 1.711 1.00 0.00 N ATOM 276 CA VAL A 18 -5.693 1.168 1.549 1.00 0.00 C ATOM 277 C VAL A 18 -6.684 0.918 0.412 1.00 0.00 C ATOM 278 O VAL A 18 -7.776 1.448 0.393 1.00 0.00 O ATOM 279 CB VAL A 18 -4.802 2.367 1.214 1.00 0.00 C ATOM 280 CG1 VAL A 18 -5.644 3.494 0.609 1.00 0.00 C ATOM 281 CG2 VAL A 18 -4.129 2.869 2.493 1.00 0.00 C ATOM 0 H VAL A 18 -3.903 0.040 1.314 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.241 1.374 2.468 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.045 2.060 0.492 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.001 4.342 0.374 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.125 3.140 -0.303 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.406 3.803 1.324 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.493 3.723 2.259 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.892 3.170 3.211 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.522 2.072 2.922 1.00 0.00 H new ATOM 291 N PHE A 19 -6.308 0.100 -0.532 1.00 0.00 N ATOM 292 CA PHE A 19 -7.220 -0.202 -1.665 1.00 0.00 C ATOM 293 C PHE A 19 -8.349 -1.094 -1.162 1.00 0.00 C ATOM 294 O PHE A 19 -9.478 -1.000 -1.603 1.00 0.00 O ATOM 295 CB PHE A 19 -6.442 -0.934 -2.758 1.00 0.00 C ATOM 296 CG PHE A 19 -6.698 -0.267 -4.085 1.00 0.00 C ATOM 297 CD1 PHE A 19 -6.457 1.104 -4.236 1.00 0.00 C ATOM 298 CD2 PHE A 19 -7.176 -1.019 -5.165 1.00 0.00 C ATOM 299 CE1 PHE A 19 -6.695 1.724 -5.470 1.00 0.00 C ATOM 300 CE2 PHE A 19 -7.414 -0.400 -6.399 1.00 0.00 C ATOM 301 CZ PHE A 19 -7.174 0.972 -6.551 1.00 0.00 C ATOM 0 H PHE A 19 -5.405 -0.373 -0.565 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.631 0.723 -2.071 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.376 -0.922 -2.532 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -6.747 -1.980 -2.799 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.088 1.683 -3.402 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -7.361 -2.076 -5.047 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -6.509 2.781 -5.588 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -7.782 -0.980 -7.232 1.00 0.00 H new ATOM 0 HZ PHE A 19 -7.358 1.450 -7.502 1.00 0.00 H new ATOM 311 N PHE A 20 -8.051 -1.958 -0.235 1.00 0.00 N ATOM 312 CA PHE A 20 -9.099 -2.858 0.309 1.00 0.00 C ATOM 313 C PHE A 20 -10.022 -2.052 1.221 1.00 0.00 C ATOM 314 O PHE A 20 -11.214 -2.245 1.230 1.00 0.00 O ATOM 315 CB PHE A 20 -8.433 -3.991 1.102 1.00 0.00 C ATOM 316 CG PHE A 20 -9.447 -4.673 1.995 1.00 0.00 C ATOM 317 CD1 PHE A 20 -9.869 -4.053 3.180 1.00 0.00 C ATOM 318 CD2 PHE A 20 -9.959 -5.927 1.640 1.00 0.00 C ATOM 319 CE1 PHE A 20 -10.804 -4.687 4.007 1.00 0.00 C ATOM 320 CE2 PHE A 20 -10.894 -6.562 2.470 1.00 0.00 C ATOM 321 CZ PHE A 20 -11.317 -5.942 3.653 1.00 0.00 C ATOM 0 H PHE A 20 -7.123 -2.079 0.170 1.00 0.00 H new ATOM 0 HA PHE A 20 -9.682 -3.289 -0.505 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -7.996 -4.717 0.416 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -7.618 -3.592 1.705 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -9.473 -3.087 3.455 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -9.634 -6.405 0.728 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -11.130 -4.208 4.919 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -11.288 -7.530 2.197 1.00 0.00 H new ATOM 0 HZ PHE A 20 -12.038 -6.431 4.292 1.00 0.00 H new ATOM 331 N ALA A 21 -9.489 -1.149 1.991 1.00 0.00 N ATOM 332 CA ALA A 21 -10.362 -0.348 2.890 1.00 0.00 C ATOM 333 C ALA A 21 -11.155 0.668 2.062 1.00 0.00 C ATOM 334 O ALA A 21 -12.212 1.110 2.454 1.00 0.00 O ATOM 335 CB ALA A 21 -9.494 0.389 3.907 1.00 0.00 C ATOM 0 H ALA A 21 -8.494 -0.931 2.038 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.056 -1.008 3.411 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.129 0.978 4.569 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.929 -0.334 4.495 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -8.803 1.050 3.384 1.00 0.00 H new ATOM 341 N GLU A 22 -10.657 1.038 0.914 1.00 0.00 N ATOM 342 CA GLU A 22 -11.390 2.016 0.067 1.00 0.00 C ATOM 343 C GLU A 22 -12.540 1.296 -0.626 1.00 0.00 C ATOM 344 O GLU A 22 -13.650 1.779 -0.666 1.00 0.00 O ATOM 345 CB GLU A 22 -10.445 2.607 -0.979 1.00 0.00 C ATOM 346 CG GLU A 22 -9.490 3.583 -0.308 1.00 0.00 C ATOM 347 CD GLU A 22 -9.629 4.964 -0.950 1.00 0.00 C ATOM 348 OE1 GLU A 22 -10.678 5.231 -1.513 1.00 0.00 O ATOM 349 OE2 GLU A 22 -8.685 5.732 -0.868 1.00 0.00 O ATOM 0 H GLU A 22 -9.774 0.704 0.527 1.00 0.00 H new ATOM 0 HA GLU A 22 -11.778 2.825 0.686 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -9.884 1.811 -1.468 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -11.017 3.117 -1.754 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -9.707 3.644 0.759 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -8.464 3.228 -0.405 1.00 0.00 H new ATOM 356 N ASP A 23 -12.287 0.131 -1.150 1.00 0.00 N ATOM 357 CA ASP A 23 -13.376 -0.633 -1.811 1.00 0.00 C ATOM 358 C ASP A 23 -14.196 -1.304 -0.718 1.00 0.00 C ATOM 359 O ASP A 23 -15.360 -1.020 -0.521 1.00 0.00 O ATOM 360 CB ASP A 23 -12.774 -1.702 -2.715 1.00 0.00 C ATOM 361 CG ASP A 23 -13.096 -1.384 -4.176 1.00 0.00 C ATOM 362 OD1 ASP A 23 -12.391 -0.574 -4.754 1.00 0.00 O ATOM 363 OD2 ASP A 23 -14.042 -1.956 -4.691 1.00 0.00 O ATOM 0 H ASP A 23 -11.374 -0.324 -1.149 1.00 0.00 H new ATOM 0 HA ASP A 23 -13.998 0.030 -2.412 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.694 -1.747 -2.572 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -13.171 -2.682 -2.450 1.00 0.00 H new ATOM 368 N VAL A 24 -13.573 -2.190 0.002 1.00 0.00 N ATOM 369 CA VAL A 24 -14.271 -2.897 1.104 1.00 0.00 C ATOM 370 C VAL A 24 -14.865 -1.883 2.075 1.00 0.00 C ATOM 371 O VAL A 24 -16.012 -1.973 2.465 1.00 0.00 O ATOM 372 CB VAL A 24 -13.270 -3.778 1.848 1.00 0.00 C ATOM 373 CG1 VAL A 24 -14.006 -4.706 2.809 1.00 0.00 C ATOM 374 CG2 VAL A 24 -12.480 -4.608 0.836 1.00 0.00 C ATOM 0 H VAL A 24 -12.597 -2.457 -0.129 1.00 0.00 H new ATOM 0 HA VAL A 24 -15.071 -3.511 0.690 1.00 0.00 H new ATOM 0 HB VAL A 24 -12.588 -3.147 2.418 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -13.285 -5.331 3.336 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -14.567 -4.112 3.531 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -14.694 -5.339 2.248 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -11.764 -5.239 1.363 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -13.165 -5.235 0.266 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -11.947 -3.943 0.157 1.00 0.00 H new ATOM 384 N GLY A 25 -14.087 -0.921 2.470 1.00 0.00 N ATOM 385 CA GLY A 25 -14.594 0.104 3.419 1.00 0.00 C ATOM 386 C GLY A 25 -15.681 0.924 2.735 1.00 0.00 C ATOM 387 O GLY A 25 -16.738 1.154 3.288 1.00 0.00 O ATOM 0 H GLY A 25 -13.118 -0.799 2.176 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -14.992 -0.376 4.313 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.780 0.753 3.741 1.00 0.00 H new ATOM 391 N SER A 26 -15.437 1.364 1.531 1.00 0.00 N ATOM 392 CA SER A 26 -16.477 2.163 0.820 1.00 0.00 C ATOM 393 C SER A 26 -17.833 1.477 0.991 1.00 0.00 C ATOM 394 O SER A 26 -18.805 2.088 1.391 1.00 0.00 O ATOM 395 CB SER A 26 -16.141 2.252 -0.669 1.00 0.00 C ATOM 396 OG SER A 26 -17.304 2.638 -1.389 1.00 0.00 O ATOM 0 H SER A 26 -14.573 1.208 1.013 1.00 0.00 H new ATOM 0 HA SER A 26 -16.510 3.169 1.239 1.00 0.00 H new ATOM 0 HB2 SER A 26 -15.342 2.975 -0.831 1.00 0.00 H new ATOM 0 HB3 SER A 26 -15.778 1.290 -1.030 1.00 0.00 H new ATOM 0 HG SER A 26 -17.093 2.698 -2.344 1.00 0.00 H new ATOM 402 N ASN A 27 -17.903 0.209 0.693 1.00 0.00 N ATOM 403 CA ASN A 27 -19.191 -0.527 0.839 1.00 0.00 C ATOM 404 C ASN A 27 -19.100 -1.475 2.037 1.00 0.00 C ATOM 405 O ASN A 27 -19.388 -2.650 1.934 1.00 0.00 O ATOM 406 CB ASN A 27 -19.458 -1.338 -0.431 1.00 0.00 C ATOM 407 CG ASN A 27 -18.445 -2.465 -0.540 1.00 0.00 C ATOM 408 OD1 ASN A 27 -17.565 -2.595 0.288 1.00 0.00 O ATOM 409 ND2 ASN A 27 -18.535 -3.290 -1.537 1.00 0.00 N ATOM 0 H ASN A 27 -17.121 -0.351 0.354 1.00 0.00 H new ATOM 0 HA ASN A 27 -20.003 0.183 0.996 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -20.469 -1.745 -0.408 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -19.394 -0.692 -1.307 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -17.865 -4.053 -1.629 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -19.276 -3.175 -2.229 1.00 0.00 H new ATOM 416 N LYS A 28 -18.699 -0.974 3.173 1.00 0.00 N ATOM 417 CA LYS A 28 -18.587 -1.847 4.376 1.00 0.00 C ATOM 418 C LYS A 28 -19.814 -1.647 5.267 1.00 0.00 C ATOM 419 O LYS A 28 -19.820 -2.184 6.362 1.00 0.00 O ATOM 420 CB LYS A 28 -17.324 -1.478 5.158 1.00 0.00 C ATOM 421 CG LYS A 28 -16.390 -2.689 5.227 1.00 0.00 C ATOM 422 CD LYS A 28 -15.659 -2.694 6.572 1.00 0.00 C ATOM 423 CE LYS A 28 -16.662 -2.950 7.698 1.00 0.00 C ATOM 424 NZ LYS A 28 -16.683 -1.780 8.620 1.00 0.00 N ATOM 425 OXT LYS A 28 -20.728 -0.960 4.838 1.00 0.00 O ATOM 0 H LYS A 28 -18.444 0.003 3.320 1.00 0.00 H new ATOM 0 HA LYS A 28 -18.530 -2.890 4.064 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -16.817 -0.642 4.676 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -17.589 -1.153 6.164 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -16.961 -3.610 5.108 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -15.670 -2.653 4.410 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -14.888 -3.464 6.576 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -15.157 -1.739 6.728 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -17.656 -3.117 7.283 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -16.389 -3.853 8.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -17.581 -1.767 9.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -15.892 -1.852 9.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -16.591 -0.902 8.069 1.00 0.00 H new