USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=6 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= -1.09 F(o=-4.8!,f=-2.7) USER MOD Set 1.2: A 16 LYS NZ :NH3+ -162:sc= -1.6 (180deg=-2.42) USER MOD Set 2.1: A 14 HIS : no HD1:sc= -8.53! C(o=-11!,f=-12!) USER MOD Set 2.2: A 15 GLN :FLIP amide:sc= -2.23! C(o=-16!,f=-11!) USER MOD Single : A 6 HIS : no HD1:sc= -0.284 X(o=-0.28,f=-0.013) 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= -3.14! C(o=-3.1!,f=-12!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 18.132 -5.193 -0.509 1.00 0.00 N ATOM 16 CA ALA A 2 17.132 -5.560 0.531 1.00 0.00 C ATOM 17 C ALA A 2 16.268 -4.341 0.860 1.00 0.00 C ATOM 18 O ALA A 2 15.073 -4.336 0.639 1.00 0.00 O ATOM 19 CB ALA A 2 17.863 -6.025 1.791 1.00 0.00 C ATOM 0 HA ALA A 2 16.496 -6.364 0.161 1.00 0.00 H new ATOM 0 HB1 ALA A 2 17.135 -6.295 2.556 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.479 -6.892 1.555 1.00 0.00 H new ATOM 0 HB3 ALA A 2 18.497 -5.220 2.162 1.00 0.00 H new ATOM 25 N GLU A 3 16.862 -3.306 1.387 1.00 0.00 N ATOM 26 CA GLU A 3 16.076 -2.088 1.727 1.00 0.00 C ATOM 27 C GLU A 3 15.276 -1.629 0.509 1.00 0.00 C ATOM 28 O GLU A 3 14.232 -1.020 0.631 1.00 0.00 O ATOM 29 CB GLU A 3 17.014 -0.984 2.165 1.00 0.00 C ATOM 30 CG GLU A 3 17.998 -0.658 1.041 1.00 0.00 C ATOM 31 CD GLU A 3 18.715 0.656 1.355 1.00 0.00 C ATOM 32 OE1 GLU A 3 18.137 1.469 2.058 1.00 0.00 O ATOM 33 OE2 GLU A 3 19.828 0.828 0.886 1.00 0.00 O ATOM 0 H GLU A 3 17.859 -3.252 1.597 1.00 0.00 H new ATOM 0 HA GLU A 3 15.388 -2.322 2.539 1.00 0.00 H new ATOM 0 HB2 GLU A 3 16.443 -0.094 2.429 1.00 0.00 H new ATOM 0 HB3 GLU A 3 17.558 -1.291 3.058 1.00 0.00 H new ATOM 0 HG2 GLU A 3 18.724 -1.464 0.934 1.00 0.00 H new ATOM 0 HG3 GLU A 3 17.468 -0.578 0.092 1.00 0.00 H new ATOM 40 N PHE A 4 15.760 -1.914 -0.668 1.00 0.00 N ATOM 41 CA PHE A 4 15.030 -1.494 -1.896 1.00 0.00 C ATOM 42 C PHE A 4 13.650 -2.152 -1.932 1.00 0.00 C ATOM 43 O PHE A 4 12.634 -1.493 -1.836 1.00 0.00 O ATOM 44 CB PHE A 4 15.823 -1.907 -3.129 1.00 0.00 C ATOM 45 CG PHE A 4 16.053 -0.685 -3.974 1.00 0.00 C ATOM 46 CD1 PHE A 4 16.971 0.289 -3.558 1.00 0.00 C ATOM 47 CD2 PHE A 4 15.348 -0.520 -5.170 1.00 0.00 C ATOM 48 CE1 PHE A 4 17.185 1.429 -4.345 1.00 0.00 C ATOM 49 CE2 PHE A 4 15.560 0.620 -5.957 1.00 0.00 C ATOM 50 CZ PHE A 4 16.479 1.594 -5.545 1.00 0.00 C ATOM 0 H PHE A 4 16.630 -2.420 -0.832 1.00 0.00 H new ATOM 0 HA PHE A 4 14.910 -0.411 -1.887 1.00 0.00 H new ATOM 0 HB2 PHE A 4 16.775 -2.351 -2.837 1.00 0.00 H new ATOM 0 HB3 PHE A 4 15.279 -2.663 -3.695 1.00 0.00 H new ATOM 0 HD1 PHE A 4 17.513 0.161 -2.632 1.00 0.00 H new ATOM 0 HD2 PHE A 4 14.640 -1.271 -5.487 1.00 0.00 H new ATOM 0 HE1 PHE A 4 17.893 2.180 -4.027 1.00 0.00 H new ATOM 0 HE2 PHE A 4 15.015 0.748 -6.881 1.00 0.00 H new ATOM 0 HZ PHE A 4 16.644 2.472 -6.152 1.00 0.00 H new ATOM 60 N ARG A 5 13.603 -3.451 -2.072 1.00 0.00 N ATOM 61 CA ARG A 5 12.284 -4.144 -2.118 1.00 0.00 C ATOM 62 C ARG A 5 11.597 -4.040 -0.759 1.00 0.00 C ATOM 63 O ARG A 5 10.438 -4.374 -0.607 1.00 0.00 O ATOM 64 CB ARG A 5 12.486 -5.617 -2.482 1.00 0.00 C ATOM 65 CG ARG A 5 13.518 -6.245 -1.559 1.00 0.00 C ATOM 66 CD ARG A 5 13.643 -7.707 -1.934 1.00 0.00 C ATOM 67 NE ARG A 5 14.670 -8.363 -1.076 1.00 0.00 N ATOM 68 CZ ARG A 5 14.739 -9.666 -1.014 1.00 0.00 C ATOM 69 NH1 ARG A 5 13.908 -10.401 -1.705 1.00 0.00 N ATOM 70 NH2 ARG A 5 15.640 -10.236 -0.262 1.00 0.00 N ATOM 0 H ARG A 5 14.418 -4.059 -2.156 1.00 0.00 H new ATOM 0 HA ARG A 5 11.658 -3.670 -2.873 1.00 0.00 H new ATOM 0 HB2 ARG A 5 11.540 -6.153 -2.401 1.00 0.00 H new ATOM 0 HB3 ARG A 5 12.813 -5.702 -3.518 1.00 0.00 H new ATOM 0 HG2 ARG A 5 14.479 -5.741 -1.661 1.00 0.00 H new ATOM 0 HG3 ARG A 5 13.213 -6.142 -0.518 1.00 0.00 H new ATOM 0 HD2 ARG A 5 12.682 -8.206 -1.813 1.00 0.00 H new ATOM 0 HD3 ARG A 5 13.920 -7.800 -2.984 1.00 0.00 H new ATOM 0 HE ARG A 5 15.321 -7.793 -0.536 1.00 0.00 H new ATOM 0 HH11 ARG A 5 13.204 -9.957 -2.294 1.00 0.00 H new ATOM 0 HH12 ARG A 5 13.964 -11.418 -1.655 1.00 0.00 H new ATOM 0 HH21 ARG A 5 16.290 -9.664 0.277 1.00 0.00 H new ATOM 0 HH22 ARG A 5 15.694 -11.253 -0.213 1.00 0.00 H new ATOM 84 N HIS A 6 12.300 -3.565 0.222 1.00 0.00 N ATOM 85 CA HIS A 6 11.694 -3.424 1.576 1.00 0.00 C ATOM 86 C HIS A 6 10.807 -2.182 1.592 1.00 0.00 C ATOM 87 O HIS A 6 9.600 -2.279 1.583 1.00 0.00 O ATOM 88 CB HIS A 6 12.799 -3.285 2.626 1.00 0.00 C ATOM 89 CG HIS A 6 12.232 -3.566 3.991 1.00 0.00 C ATOM 90 ND1 HIS A 6 12.724 -4.579 4.800 1.00 0.00 N ATOM 91 CD2 HIS A 6 11.215 -2.977 4.704 1.00 0.00 C ATOM 92 CE1 HIS A 6 12.011 -4.569 5.941 1.00 0.00 C ATOM 93 NE2 HIS A 6 11.078 -3.613 5.935 1.00 0.00 N ATOM 0 H HIS A 6 13.272 -3.266 0.149 1.00 0.00 H new ATOM 0 HA HIS A 6 11.097 -4.307 1.807 1.00 0.00 H new ATOM 0 HB2 HIS A 6 13.612 -3.978 2.408 1.00 0.00 H new ATOM 0 HB3 HIS A 6 13.220 -2.280 2.595 1.00 0.00 H new ATOM 0 HD2 HIS A 6 10.614 -2.148 4.362 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.173 -5.251 6.762 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.409 -3.396 6.674 1.00 0.00 H new ATOM 101 N ASP A 7 11.394 -1.016 1.604 1.00 0.00 N ATOM 102 CA ASP A 7 10.574 0.227 1.611 1.00 0.00 C ATOM 103 C ASP A 7 9.590 0.182 0.441 1.00 0.00 C ATOM 104 O ASP A 7 8.496 0.706 0.515 1.00 0.00 O ATOM 105 CB ASP A 7 11.488 1.445 1.465 1.00 0.00 C ATOM 106 CG ASP A 7 12.067 1.481 0.049 1.00 0.00 C ATOM 107 OD1 ASP A 7 12.502 0.441 -0.419 1.00 0.00 O ATOM 108 OD2 ASP A 7 12.067 2.548 -0.543 1.00 0.00 O ATOM 0 H ASP A 7 12.404 -0.871 1.609 1.00 0.00 H new ATOM 0 HA ASP A 7 10.026 0.301 2.550 1.00 0.00 H new ATOM 0 HB2 ASP A 7 10.928 2.359 1.664 1.00 0.00 H new ATOM 0 HB3 ASP A 7 12.294 1.399 2.198 1.00 0.00 H new ATOM 113 N SER A 8 9.971 -0.445 -0.640 1.00 0.00 N ATOM 114 CA SER A 8 9.057 -0.527 -1.812 1.00 0.00 C ATOM 115 C SER A 8 7.779 -1.265 -1.409 1.00 0.00 C ATOM 116 O SER A 8 6.700 -0.705 -1.416 1.00 0.00 O ATOM 117 CB SER A 8 9.749 -1.286 -2.945 1.00 0.00 C ATOM 118 OG SER A 8 10.394 -0.357 -3.807 1.00 0.00 O ATOM 0 H SER A 8 10.875 -0.903 -0.760 1.00 0.00 H new ATOM 0 HA SER A 8 8.805 0.478 -2.149 1.00 0.00 H new ATOM 0 HB2 SER A 8 10.477 -1.987 -2.537 1.00 0.00 H new ATOM 0 HB3 SER A 8 9.020 -1.873 -3.504 1.00 0.00 H new ATOM 0 HG SER A 8 10.840 -0.840 -4.534 1.00 0.00 H new ATOM 124 N GLY A 9 7.891 -2.516 -1.055 1.00 0.00 N ATOM 125 CA GLY A 9 6.680 -3.285 -0.650 1.00 0.00 C ATOM 126 C GLY A 9 6.204 -2.802 0.722 1.00 0.00 C ATOM 127 O GLY A 9 5.178 -3.226 1.218 1.00 0.00 O ATOM 0 H GLY A 9 8.767 -3.038 -1.029 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.889 -3.153 -1.388 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.908 -4.350 -0.613 1.00 0.00 H new ATOM 131 N TYR A 10 6.941 -1.920 1.340 1.00 0.00 N ATOM 132 CA TYR A 10 6.541 -1.411 2.672 1.00 0.00 C ATOM 133 C TYR A 10 5.390 -0.419 2.520 1.00 0.00 C ATOM 134 O TYR A 10 4.286 -0.644 2.987 1.00 0.00 O ATOM 135 CB TYR A 10 7.731 -0.697 3.304 1.00 0.00 C ATOM 136 CG TYR A 10 7.527 -0.625 4.788 1.00 0.00 C ATOM 137 CD1 TYR A 10 7.229 -1.787 5.503 1.00 0.00 C ATOM 138 CD2 TYR A 10 7.638 0.601 5.446 1.00 0.00 C ATOM 139 CE1 TYR A 10 7.040 -1.725 6.890 1.00 0.00 C ATOM 140 CE2 TYR A 10 7.450 0.669 6.833 1.00 0.00 C ATOM 141 CZ TYR A 10 7.150 -0.495 7.556 1.00 0.00 C ATOM 142 OH TYR A 10 6.965 -0.432 8.922 1.00 0.00 O ATOM 0 H TYR A 10 7.809 -1.530 0.972 1.00 0.00 H new ATOM 0 HA TYR A 10 6.222 -2.243 3.300 1.00 0.00 H new ATOM 0 HB2 TYR A 10 8.654 -1.230 3.077 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.832 0.306 2.889 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.144 -2.732 4.988 1.00 0.00 H new ATOM 0 HD2 TYR A 10 7.868 1.496 4.887 1.00 0.00 H new ATOM 0 HE1 TYR A 10 6.810 -2.622 7.445 1.00 0.00 H new ATOM 0 HE2 TYR A 10 7.536 1.616 7.345 1.00 0.00 H new ATOM 0 HH TYR A 10 7.077 0.493 9.225 1.00 0.00 H new ATOM 152 N GLU A 11 5.635 0.676 1.858 1.00 0.00 N ATOM 153 CA GLU A 11 4.560 1.674 1.670 1.00 0.00 C ATOM 154 C GLU A 11 3.559 1.097 0.684 1.00 0.00 C ATOM 155 O GLU A 11 2.366 1.252 0.819 1.00 0.00 O ATOM 156 CB GLU A 11 5.145 2.973 1.117 1.00 0.00 C ATOM 157 CG GLU A 11 6.361 3.383 1.950 1.00 0.00 C ATOM 158 CD GLU A 11 7.235 4.342 1.140 1.00 0.00 C ATOM 159 OE1 GLU A 11 7.145 4.312 -0.076 1.00 0.00 O ATOM 160 OE2 GLU A 11 7.981 5.091 1.750 1.00 0.00 O ATOM 0 H GLU A 11 6.534 0.918 1.441 1.00 0.00 H new ATOM 0 HA GLU A 11 4.075 1.894 2.621 1.00 0.00 H new ATOM 0 HB2 GLU A 11 5.434 2.839 0.075 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.393 3.762 1.140 1.00 0.00 H new ATOM 0 HG2 GLU A 11 6.037 3.862 2.874 1.00 0.00 H new ATOM 0 HG3 GLU A 11 6.936 2.501 2.232 1.00 0.00 H new ATOM 167 N VAL A 12 4.040 0.402 -0.299 1.00 0.00 N ATOM 168 CA VAL A 12 3.114 -0.209 -1.279 1.00 0.00 C ATOM 169 C VAL A 12 2.212 -1.168 -0.536 1.00 0.00 C ATOM 170 O VAL A 12 1.034 -1.276 -0.808 1.00 0.00 O ATOM 171 CB VAL A 12 3.919 -0.918 -2.337 1.00 0.00 C ATOM 172 CG1 VAL A 12 3.053 -1.941 -3.078 1.00 0.00 C ATOM 173 CG2 VAL A 12 4.382 0.160 -3.287 1.00 0.00 C ATOM 0 H VAL A 12 5.031 0.231 -0.466 1.00 0.00 H new ATOM 0 HA VAL A 12 2.500 0.545 -1.771 1.00 0.00 H new ATOM 0 HB VAL A 12 4.757 -1.464 -1.903 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.652 -2.443 -3.838 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.674 -2.678 -2.370 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.215 -1.432 -3.554 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.975 -0.288 -4.084 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.516 0.662 -3.718 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.990 0.885 -2.746 1.00 0.00 H new ATOM 183 N HIS A 13 2.750 -1.827 0.441 1.00 0.00 N ATOM 184 CA HIS A 13 1.903 -2.730 1.252 1.00 0.00 C ATOM 185 C HIS A 13 0.753 -1.878 1.757 1.00 0.00 C ATOM 186 O HIS A 13 -0.406 -2.141 1.503 1.00 0.00 O ATOM 187 CB HIS A 13 2.689 -3.253 2.451 1.00 0.00 C ATOM 188 CG HIS A 13 1.739 -3.916 3.410 1.00 0.00 C ATOM 189 ND1 HIS A 13 0.719 -3.412 4.178 1.00 0.00 N flip ATOM 190 CD2 HIS A 13 1.765 -5.279 3.663 1.00 0.00 C flip ATOM 191 CE1 HIS A 13 0.119 -4.442 4.896 1.00 0.00 C flip ATOM 192 NE2 HIS A 13 0.786 -5.545 4.549 1.00 0.00 N flip ATOM 0 H HIS A 13 3.732 -1.781 0.712 1.00 0.00 H new ATOM 0 HA HIS A 13 1.564 -3.583 0.665 1.00 0.00 H new ATOM 0 HB2 HIS A 13 3.448 -3.963 2.122 1.00 0.00 H new ATOM 0 HB3 HIS A 13 3.211 -2.434 2.945 1.00 0.00 H new ATOM 0 HD2 HIS A 13 2.446 -5.996 3.229 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -0.708 -4.365 5.586 1.00 0.00 H new ATOM 0 HE2 HIS A 13 0.579 -6.476 4.911 1.00 0.00 H new ATOM 200 N HIS A 14 1.087 -0.826 2.454 1.00 0.00 N ATOM 201 CA HIS A 14 0.034 0.094 2.966 1.00 0.00 C ATOM 202 C HIS A 14 -0.901 0.445 1.805 1.00 0.00 C ATOM 203 O HIS A 14 -2.070 0.702 1.993 1.00 0.00 O ATOM 204 CB HIS A 14 0.699 1.365 3.548 1.00 0.00 C ATOM 205 CG HIS A 14 0.576 2.539 2.603 1.00 0.00 C ATOM 206 ND1 HIS A 14 1.686 3.151 2.042 1.00 0.00 N ATOM 207 CD2 HIS A 14 -0.513 3.203 2.092 1.00 0.00 C ATOM 208 CE1 HIS A 14 1.248 4.125 1.229 1.00 0.00 C ATOM 209 NE2 HIS A 14 -0.085 4.205 1.224 1.00 0.00 N ATOM 0 H HIS A 14 2.044 -0.565 2.691 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.542 -0.379 3.761 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.235 1.615 4.502 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.752 1.167 3.748 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.544 2.982 2.327 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.895 4.766 0.649 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.665 4.859 0.698 1.00 0.00 H new ATOM 217 N GLN A 15 -0.382 0.462 0.606 1.00 0.00 N ATOM 218 CA GLN A 15 -1.230 0.795 -0.569 1.00 0.00 C ATOM 219 C GLN A 15 -2.305 -0.272 -0.741 1.00 0.00 C ATOM 220 O GLN A 15 -3.463 0.025 -0.946 1.00 0.00 O ATOM 221 CB GLN A 15 -0.358 0.832 -1.821 1.00 0.00 C ATOM 222 CG GLN A 15 -0.700 2.075 -2.633 1.00 0.00 C ATOM 223 CD GLN A 15 0.339 3.159 -2.360 1.00 0.00 C ATOM 224 OE1 GLN A 15 0.985 3.148 -1.228 1.00 0.00 O flip ATOM 225 NE2 GLN A 15 0.566 4.023 -3.183 1.00 0.00 N flip ATOM 0 H GLN A 15 0.594 0.259 0.392 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.701 1.766 -0.415 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.696 0.842 -1.544 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.522 -0.064 -2.419 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.720 1.834 -3.696 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.695 2.434 -2.368 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.059 4.030 -4.068 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.263 4.742 -2.989 1.00 0.00 H new ATOM 234 N LYS A 16 -1.922 -1.511 -0.670 1.00 0.00 N ATOM 235 CA LYS A 16 -2.909 -2.614 -0.837 1.00 0.00 C ATOM 236 C LYS A 16 -3.933 -2.576 0.299 1.00 0.00 C ATOM 237 O LYS A 16 -5.125 -2.642 0.073 1.00 0.00 O ATOM 238 CB LYS A 16 -2.177 -3.956 -0.809 1.00 0.00 C ATOM 239 CG LYS A 16 -3.193 -5.094 -0.932 1.00 0.00 C ATOM 240 CD LYS A 16 -3.372 -5.770 0.416 1.00 0.00 C ATOM 241 CE LYS A 16 -2.017 -6.259 0.933 1.00 0.00 C ATOM 242 NZ LYS A 16 -1.823 -5.792 2.335 1.00 0.00 N ATOM 0 H LYS A 16 -0.962 -1.812 -0.502 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.424 -2.491 -1.790 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.457 -4.007 -1.626 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.614 -4.056 0.119 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.148 -4.705 -1.284 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.853 -5.820 -1.671 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.813 -5.072 1.128 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.061 -6.609 0.324 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.971 -7.347 0.891 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.216 -5.881 0.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.815 -5.849 2.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.146 -4.807 2.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.373 -6.394 2.981 1.00 0.00 H new ATOM 256 N LEU A 17 -3.482 -2.479 1.520 1.00 0.00 N ATOM 257 CA LEU A 17 -4.427 -2.450 2.662 1.00 0.00 C ATOM 258 C LEU A 17 -5.329 -1.216 2.561 1.00 0.00 C ATOM 259 O LEU A 17 -6.472 -1.235 2.977 1.00 0.00 O ATOM 260 CB LEU A 17 -3.617 -2.395 3.953 1.00 0.00 C ATOM 261 CG LEU A 17 -4.133 -3.452 4.932 1.00 0.00 C ATOM 262 CD1 LEU A 17 -5.662 -3.412 4.974 1.00 0.00 C ATOM 263 CD2 LEU A 17 -3.672 -4.836 4.470 1.00 0.00 C ATOM 0 H LEU A 17 -2.496 -2.419 1.772 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.055 -3.341 2.651 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.562 -2.568 3.739 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.694 -1.404 4.400 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.740 -3.248 5.928 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.027 -4.166 5.672 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.991 -2.426 5.300 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.059 -3.616 3.980 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.038 -5.592 5.165 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.067 -5.037 3.474 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.583 -4.866 4.441 1.00 0.00 H new ATOM 275 N VAL A 18 -4.828 -0.148 2.007 1.00 0.00 N ATOM 276 CA VAL A 18 -5.657 1.080 1.875 1.00 0.00 C ATOM 277 C VAL A 18 -6.620 0.897 0.703 1.00 0.00 C ATOM 278 O VAL A 18 -7.704 1.442 0.682 1.00 0.00 O ATOM 279 CB VAL A 18 -4.735 2.273 1.617 1.00 0.00 C ATOM 280 CG1 VAL A 18 -5.540 3.443 1.044 1.00 0.00 C ATOM 281 CG2 VAL A 18 -4.081 2.703 2.933 1.00 0.00 C ATOM 0 H VAL A 18 -3.879 -0.073 1.640 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.227 1.258 2.787 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.967 1.983 0.900 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.876 4.288 0.863 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.005 3.140 0.106 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.313 3.735 1.754 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.423 3.553 2.752 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.854 2.988 3.647 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.500 1.875 3.338 1.00 0.00 H new ATOM 291 N PHE A 19 -6.230 0.119 -0.267 1.00 0.00 N ATOM 292 CA PHE A 19 -7.112 -0.117 -1.438 1.00 0.00 C ATOM 293 C PHE A 19 -8.265 -1.021 -1.012 1.00 0.00 C ATOM 294 O PHE A 19 -9.364 -0.932 -1.519 1.00 0.00 O ATOM 295 CB PHE A 19 -6.312 -0.803 -2.546 1.00 0.00 C ATOM 296 CG PHE A 19 -6.560 -0.096 -3.854 1.00 0.00 C ATOM 297 CD1 PHE A 19 -7.822 0.445 -4.125 1.00 0.00 C ATOM 298 CD2 PHE A 19 -5.528 0.020 -4.793 1.00 0.00 C ATOM 299 CE1 PHE A 19 -8.055 1.102 -5.341 1.00 0.00 C ATOM 300 CE2 PHE A 19 -5.760 0.677 -6.009 1.00 0.00 C ATOM 301 CZ PHE A 19 -7.023 1.218 -6.283 1.00 0.00 C ATOM 0 H PHE A 19 -5.333 -0.365 -0.297 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.501 0.832 -1.807 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.249 -0.785 -2.306 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -6.604 -1.850 -2.625 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -8.616 0.356 -3.398 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.554 -0.396 -4.581 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -9.029 1.519 -5.552 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.965 0.766 -6.735 1.00 0.00 H new ATOM 0 HZ PHE A 19 -7.202 1.724 -7.220 1.00 0.00 H new ATOM 311 N PHE A 20 -8.015 -1.894 -0.075 1.00 0.00 N ATOM 312 CA PHE A 20 -9.087 -2.808 0.395 1.00 0.00 C ATOM 313 C PHE A 20 -10.063 -2.027 1.276 1.00 0.00 C ATOM 314 O PHE A 20 -11.259 -2.136 1.134 1.00 0.00 O ATOM 315 CB PHE A 20 -8.456 -3.951 1.200 1.00 0.00 C ATOM 316 CG PHE A 20 -9.518 -4.675 1.999 1.00 0.00 C ATOM 317 CD1 PHE A 20 -10.039 -4.095 3.165 1.00 0.00 C ATOM 318 CD2 PHE A 20 -9.979 -5.928 1.576 1.00 0.00 C ATOM 319 CE1 PHE A 20 -11.019 -4.768 3.905 1.00 0.00 C ATOM 320 CE2 PHE A 20 -10.959 -6.602 2.317 1.00 0.00 C ATOM 321 CZ PHE A 20 -11.480 -6.021 3.481 1.00 0.00 C ATOM 0 H PHE A 20 -7.112 -2.012 0.384 1.00 0.00 H new ATOM 0 HA PHE A 20 -9.625 -3.222 -0.458 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -7.958 -4.649 0.526 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -7.693 -3.556 1.870 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -9.684 -3.129 3.492 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -9.579 -6.375 0.678 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -11.419 -4.321 4.803 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -11.313 -7.569 1.991 1.00 0.00 H new ATOM 0 HZ PHE A 20 -12.237 -6.539 4.051 1.00 0.00 H new ATOM 331 N ALA A 21 -9.568 -1.239 2.186 1.00 0.00 N ATOM 332 CA ALA A 21 -10.485 -0.464 3.063 1.00 0.00 C ATOM 333 C ALA A 21 -11.219 0.597 2.237 1.00 0.00 C ATOM 334 O ALA A 21 -12.318 0.995 2.561 1.00 0.00 O ATOM 335 CB ALA A 21 -9.672 0.217 4.164 1.00 0.00 C ATOM 0 H ALA A 21 -8.573 -1.098 2.360 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.216 -1.138 3.510 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.340 0.787 4.810 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -9.154 -0.539 4.754 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -8.942 0.889 3.714 1.00 0.00 H new ATOM 341 N GLU A 22 -10.626 1.057 1.170 1.00 0.00 N ATOM 342 CA GLU A 22 -11.295 2.085 0.330 1.00 0.00 C ATOM 343 C GLU A 22 -12.401 1.419 -0.475 1.00 0.00 C ATOM 344 O GLU A 22 -13.486 1.939 -0.597 1.00 0.00 O ATOM 345 CB GLU A 22 -10.279 2.725 -0.615 1.00 0.00 C ATOM 346 CG GLU A 22 -9.387 3.676 0.168 1.00 0.00 C ATOM 347 CD GLU A 22 -9.490 5.084 -0.422 1.00 0.00 C ATOM 348 OE1 GLU A 22 -8.886 5.316 -1.456 1.00 0.00 O ATOM 349 OE2 GLU A 22 -10.172 5.905 0.170 1.00 0.00 O ATOM 0 H GLU A 22 -9.705 0.763 0.844 1.00 0.00 H new ATOM 0 HA GLU A 22 -11.719 2.861 0.967 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -9.675 1.954 -1.093 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -10.795 3.264 -1.409 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -9.684 3.688 1.217 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -8.353 3.332 0.134 1.00 0.00 H new ATOM 356 N ASP A 23 -12.141 0.258 -1.005 1.00 0.00 N ATOM 357 CA ASP A 23 -13.193 -0.456 -1.774 1.00 0.00 C ATOM 358 C ASP A 23 -14.067 -1.198 -0.773 1.00 0.00 C ATOM 359 O ASP A 23 -15.211 -0.858 -0.543 1.00 0.00 O ATOM 360 CB ASP A 23 -12.546 -1.459 -2.721 1.00 0.00 C ATOM 361 CG ASP A 23 -12.768 -1.019 -4.169 1.00 0.00 C ATOM 362 OD1 ASP A 23 -12.109 -0.084 -4.591 1.00 0.00 O ATOM 363 OD2 ASP A 23 -13.595 -1.626 -4.831 1.00 0.00 O ATOM 0 H ASP A 23 -11.246 -0.226 -0.938 1.00 0.00 H new ATOM 0 HA ASP A 23 -13.784 0.248 -2.360 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.479 -1.534 -2.513 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.972 -2.450 -2.563 1.00 0.00 H new ATOM 368 N VAL A 24 -13.514 -2.206 -0.164 1.00 0.00 N ATOM 369 CA VAL A 24 -14.273 -2.983 0.846 1.00 0.00 C ATOM 370 C VAL A 24 -14.937 -2.027 1.827 1.00 0.00 C ATOM 371 O VAL A 24 -16.086 -2.186 2.188 1.00 0.00 O ATOM 372 CB VAL A 24 -13.313 -3.899 1.602 1.00 0.00 C ATOM 373 CG1 VAL A 24 -14.097 -4.792 2.560 1.00 0.00 C ATOM 374 CG2 VAL A 24 -12.551 -4.764 0.600 1.00 0.00 C ATOM 0 H VAL A 24 -12.559 -2.527 -0.326 1.00 0.00 H new ATOM 0 HA VAL A 24 -15.036 -3.582 0.349 1.00 0.00 H new ATOM 0 HB VAL A 24 -12.609 -3.295 2.175 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -13.407 -5.443 3.097 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -14.640 -4.172 3.273 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -14.804 -5.399 1.995 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -11.864 -5.420 1.134 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -13.257 -5.366 0.028 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -11.987 -4.124 -0.079 1.00 0.00 H new ATOM 384 N GLY A 25 -14.222 -1.031 2.258 1.00 0.00 N ATOM 385 CA GLY A 25 -14.805 -0.057 3.213 1.00 0.00 C ATOM 386 C GLY A 25 -15.813 0.814 2.473 1.00 0.00 C ATOM 387 O GLY A 25 -16.895 1.082 2.956 1.00 0.00 O ATOM 0 H GLY A 25 -13.255 -0.849 1.989 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -15.291 -0.581 4.036 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -14.020 0.561 3.648 1.00 0.00 H new ATOM 391 N SER A 26 -15.465 1.257 1.297 1.00 0.00 N ATOM 392 CA SER A 26 -16.411 2.111 0.522 1.00 0.00 C ATOM 393 C SER A 26 -17.823 1.523 0.592 1.00 0.00 C ATOM 394 O SER A 26 -18.797 2.241 0.706 1.00 0.00 O ATOM 395 CB SER A 26 -15.975 2.176 -0.941 1.00 0.00 C ATOM 396 OG SER A 26 -17.119 2.366 -1.765 1.00 0.00 O ATOM 0 H SER A 26 -14.573 1.067 0.840 1.00 0.00 H new ATOM 0 HA SER A 26 -16.408 3.113 0.952 1.00 0.00 H new ATOM 0 HB2 SER A 26 -15.269 2.993 -1.086 1.00 0.00 H new ATOM 0 HB3 SER A 26 -15.460 1.257 -1.220 1.00 0.00 H new ATOM 0 HG SER A 26 -16.842 2.410 -2.704 1.00 0.00 H new ATOM 402 N ASN A 27 -17.947 0.224 0.507 1.00 0.00 N ATOM 403 CA ASN A 27 -19.305 -0.394 0.549 1.00 0.00 C ATOM 404 C ASN A 27 -19.513 -1.148 1.866 1.00 0.00 C ATOM 405 O ASN A 27 -20.585 -1.657 2.132 1.00 0.00 O ATOM 406 CB ASN A 27 -19.449 -1.372 -0.620 1.00 0.00 C ATOM 407 CG ASN A 27 -18.453 -2.508 -0.464 1.00 0.00 C ATOM 408 OD1 ASN A 27 -17.735 -2.581 0.513 1.00 0.00 O ATOM 409 ND2 ASN A 27 -18.381 -3.405 -1.399 1.00 0.00 N ATOM 0 H ASN A 27 -17.172 -0.432 0.411 1.00 0.00 H new ATOM 0 HA ASN A 27 -20.053 0.395 0.474 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -20.464 -1.768 -0.652 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -19.279 -0.853 -1.563 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -17.719 -4.176 -1.316 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -18.986 -3.339 -2.217 1.00 0.00 H new ATOM 416 N LYS A 28 -18.509 -1.229 2.694 1.00 0.00 N ATOM 417 CA LYS A 28 -18.677 -1.957 3.986 1.00 0.00 C ATOM 418 C LYS A 28 -19.931 -1.446 4.698 1.00 0.00 C ATOM 419 O LYS A 28 -20.041 -0.244 4.872 1.00 0.00 O ATOM 420 CB LYS A 28 -17.455 -1.720 4.875 1.00 0.00 C ATOM 421 CG LYS A 28 -16.432 -2.836 4.645 1.00 0.00 C ATOM 422 CD LYS A 28 -16.251 -3.636 5.936 1.00 0.00 C ATOM 423 CE LYS A 28 -16.490 -5.121 5.655 1.00 0.00 C ATOM 424 NZ LYS A 28 -16.046 -5.926 6.827 1.00 0.00 N ATOM 425 OXT LYS A 28 -20.759 -2.266 5.057 1.00 0.00 O ATOM 0 H LYS A 28 -17.585 -0.826 2.535 1.00 0.00 H new ATOM 0 HA LYS A 28 -18.777 -3.024 3.788 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -17.009 -0.751 4.648 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -17.754 -1.696 5.923 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -16.768 -3.492 3.842 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -15.479 -2.411 4.331 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -15.246 -3.487 6.331 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -16.948 -3.282 6.696 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -17.547 -5.299 5.457 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -15.943 -5.426 4.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -16.208 -6.935 6.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -15.033 -5.764 6.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -16.587 -5.641 7.669 1.00 0.00 H new