USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 319 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 31 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 17 CYS SG : rot -21:sc=0.000351 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -1.12 X(o=-1.1,f=-0.94) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -0.0186 X(o=-0.019,f=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0.0446 USER MOD Single : A 37 GLN : amide:sc= -0.28 K(o=-0.28,f=-1.3!) USER MOD Single : A 40 GLN : amide:sc= -4.33! C(o=-4.3!,f=-6.2!) USER MOD Single : A 41 THR OG1 : rot 180:sc= -2.05 USER MOD Single : A 55 CYS SG : rot 180:sc= -0.878 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 150:sc= -1.27 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 17 -2.407 -8.132 3.483 1.00 0.00 N ATOM 27 CA CYS A 17 -2.336 -6.680 3.521 1.00 0.00 C ATOM 28 C CYS A 17 -1.237 -6.239 4.472 1.00 0.00 C ATOM 29 O CYS A 17 -1.089 -6.788 5.564 1.00 0.00 O ATOM 30 CB CYS A 17 -3.676 -6.075 3.950 1.00 0.00 C ATOM 31 SG CYS A 17 -4.494 -6.950 5.307 1.00 0.00 S ATOM 0 HA CYS A 17 -2.108 -6.323 2.517 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.514 -5.039 4.248 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.345 -6.058 3.090 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.028 -8.161 5.386 1.00 0.00 H new ATOM 37 N GLU A 18 -0.469 -5.247 4.054 1.00 0.00 N ATOM 38 CA GLU A 18 0.620 -4.732 4.874 1.00 0.00 C ATOM 39 C GLU A 18 0.507 -3.230 5.013 1.00 0.00 C ATOM 40 O GLU A 18 0.035 -2.558 4.111 1.00 0.00 O ATOM 41 CB GLU A 18 1.977 -5.103 4.274 1.00 0.00 C ATOM 42 CG GLU A 18 3.163 -4.588 5.074 1.00 0.00 C ATOM 43 CD GLU A 18 4.463 -5.269 4.693 1.00 0.00 C ATOM 44 OE1 GLU A 18 4.416 -6.442 4.266 1.00 0.00 O ATOM 45 OE2 GLU A 18 5.529 -4.630 4.824 1.00 0.00 O ATOM 0 H GLU A 18 -0.577 -4.781 3.153 1.00 0.00 H new ATOM 0 HA GLU A 18 0.545 -5.186 5.862 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.046 -6.188 4.198 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.036 -4.708 3.260 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.261 -3.513 4.920 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.974 -4.742 6.136 1.00 0.00 H new ATOM 52 N LEU A 19 0.946 -2.708 6.141 1.00 0.00 N ATOM 53 CA LEU A 19 0.881 -1.267 6.373 1.00 0.00 C ATOM 54 C LEU A 19 1.997 -0.556 5.626 1.00 0.00 C ATOM 55 O LEU A 19 3.164 -0.941 5.698 1.00 0.00 O ATOM 56 CB LEU A 19 0.956 -0.909 7.859 1.00 0.00 C ATOM 57 CG LEU A 19 0.467 -1.984 8.829 1.00 0.00 C ATOM 58 CD1 LEU A 19 0.511 -1.470 10.259 1.00 0.00 C ATOM 59 CD2 LEU A 19 -0.942 -2.431 8.465 1.00 0.00 C ATOM 0 H LEU A 19 1.348 -3.247 6.907 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.087 -0.934 5.998 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.991 -0.670 8.104 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.372 -0.004 8.025 1.00 0.00 H new ATOM 0 HG LEU A 19 1.131 -2.845 8.752 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.159 -2.248 10.936 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.535 -1.200 10.517 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.130 -0.593 10.350 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.273 -3.197 9.166 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.618 -1.578 8.513 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.944 -2.839 7.454 1.00 0.00 H new ATOM 71 N THR A 20 1.617 0.484 4.906 1.00 0.00 N ATOM 72 CA THR A 20 2.557 1.275 4.128 1.00 0.00 C ATOM 73 C THR A 20 2.216 2.756 4.220 1.00 0.00 C ATOM 74 O THR A 20 1.061 3.128 4.429 1.00 0.00 O ATOM 75 CB THR A 20 2.557 0.823 2.665 1.00 0.00 C ATOM 76 OG1 THR A 20 3.556 1.507 1.930 1.00 0.00 O ATOM 77 CG2 THR A 20 1.236 1.050 1.962 1.00 0.00 C ATOM 0 H THR A 20 0.651 0.805 4.843 1.00 0.00 H new ATOM 0 HA THR A 20 3.554 1.122 4.540 1.00 0.00 H new ATOM 0 HB THR A 20 2.750 -0.249 2.697 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.542 1.204 0.998 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.309 0.707 0.930 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.451 0.494 2.475 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.995 2.113 1.974 1.00 0.00 H new ATOM 85 N VAL A 21 3.227 3.597 4.053 1.00 0.00 N ATOM 86 CA VAL A 21 3.044 5.035 4.105 1.00 0.00 C ATOM 87 C VAL A 21 3.461 5.655 2.783 1.00 0.00 C ATOM 88 O VAL A 21 4.543 5.369 2.272 1.00 0.00 O ATOM 89 CB VAL A 21 3.864 5.673 5.243 1.00 0.00 C ATOM 90 CG1 VAL A 21 3.170 5.476 6.580 1.00 0.00 C ATOM 91 CG2 VAL A 21 5.279 5.113 5.281 1.00 0.00 C ATOM 0 H VAL A 21 4.188 3.302 3.879 1.00 0.00 H new ATOM 0 HA VAL A 21 1.988 5.226 4.295 1.00 0.00 H new ATOM 0 HB VAL A 21 3.934 6.743 5.048 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.765 5.934 7.370 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.185 5.943 6.551 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.061 4.410 6.780 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.834 5.582 6.094 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.240 4.036 5.442 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.778 5.320 4.334 1.00 0.00 H new ATOM 101 N VAL A 22 2.603 6.492 2.221 1.00 0.00 N ATOM 102 CA VAL A 22 2.905 7.121 0.954 1.00 0.00 C ATOM 103 C VAL A 22 4.022 8.141 1.091 1.00 0.00 C ATOM 104 O VAL A 22 3.969 9.031 1.938 1.00 0.00 O ATOM 105 CB VAL A 22 1.677 7.791 0.302 1.00 0.00 C ATOM 106 CG1 VAL A 22 0.974 6.814 -0.619 1.00 0.00 C ATOM 107 CG2 VAL A 22 0.709 8.357 1.334 1.00 0.00 C ATOM 0 H VAL A 22 1.700 6.747 2.622 1.00 0.00 H new ATOM 0 HA VAL A 22 3.229 6.313 0.299 1.00 0.00 H new ATOM 0 HB VAL A 22 2.039 8.635 -0.285 1.00 0.00 H new ATOM 0 HG11 VAL A 22 0.110 7.299 -1.072 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.662 6.492 -1.401 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.645 5.947 -0.046 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.138 8.817 0.825 1.00 0.00 H new ATOM 0 HG22 VAL A 22 0.352 7.553 1.977 1.00 0.00 H new ATOM 0 HG23 VAL A 22 1.219 9.106 1.939 1.00 0.00 H new ATOM 117 N LEU A 23 5.035 7.995 0.250 1.00 0.00 N ATOM 118 CA LEU A 23 6.172 8.893 0.270 1.00 0.00 C ATOM 119 C LEU A 23 5.850 10.216 -0.418 1.00 0.00 C ATOM 120 O LEU A 23 6.495 11.230 -0.158 1.00 0.00 O ATOM 121 CB LEU A 23 7.394 8.243 -0.390 1.00 0.00 C ATOM 122 CG LEU A 23 7.510 6.726 -0.219 1.00 0.00 C ATOM 123 CD1 LEU A 23 8.821 6.223 -0.803 1.00 0.00 C ATOM 124 CD2 LEU A 23 7.399 6.343 1.250 1.00 0.00 C ATOM 0 H LEU A 23 5.090 7.260 -0.455 1.00 0.00 H new ATOM 0 HA LEU A 23 6.404 9.099 1.315 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.372 8.470 -1.456 1.00 0.00 H new ATOM 0 HB3 LEU A 23 8.293 8.706 0.016 1.00 0.00 H new ATOM 0 HG LEU A 23 6.689 6.256 -0.759 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.887 5.143 -0.673 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.862 6.464 -1.865 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.655 6.702 -0.290 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.484 5.261 1.351 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.199 6.824 1.813 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.435 6.669 1.639 1.00 0.00 H new ATOM 136 N GLN A 24 4.861 10.204 -1.309 1.00 0.00 N ATOM 137 CA GLN A 24 4.472 11.398 -2.026 1.00 0.00 C ATOM 138 C GLN A 24 2.956 11.426 -2.229 1.00 0.00 C ATOM 139 O GLN A 24 2.322 10.377 -2.327 1.00 0.00 O ATOM 140 CB GLN A 24 5.233 11.450 -3.352 1.00 0.00 C ATOM 141 CG GLN A 24 4.706 10.546 -4.447 1.00 0.00 C ATOM 142 CD GLN A 24 5.023 11.065 -5.835 1.00 0.00 C ATOM 143 OE1 GLN A 24 4.208 11.748 -6.456 1.00 0.00 O ATOM 144 NE2 GLN A 24 6.213 10.744 -6.330 1.00 0.00 N ATOM 0 H GLN A 24 4.318 9.374 -1.546 1.00 0.00 H new ATOM 0 HA GLN A 24 4.730 12.286 -1.448 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.221 12.477 -3.717 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.275 11.191 -3.162 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.134 9.551 -4.329 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.626 10.443 -4.340 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.858 10.176 -5.780 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.482 11.066 -7.260 1.00 0.00 H new ATOM 153 N ASP A 25 2.379 12.621 -2.296 1.00 0.00 N ATOM 154 CA ASP A 25 0.935 12.741 -2.491 1.00 0.00 C ATOM 155 C ASP A 25 0.563 12.261 -3.884 1.00 0.00 C ATOM 156 O ASP A 25 1.322 12.420 -4.840 1.00 0.00 O ATOM 157 CB ASP A 25 0.396 14.176 -2.299 1.00 0.00 C ATOM 158 CG ASP A 25 1.393 15.166 -1.716 1.00 0.00 C ATOM 159 OD1 ASP A 25 2.481 15.330 -2.306 1.00 0.00 O ATOM 160 OD2 ASP A 25 1.083 15.775 -0.671 1.00 0.00 O ATOM 0 H ASP A 25 2.877 13.508 -2.220 1.00 0.00 H new ATOM 0 HA ASP A 25 0.475 12.121 -1.721 1.00 0.00 H new ATOM 0 HB2 ASP A 25 0.056 14.552 -3.264 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -0.476 14.136 -1.647 1.00 0.00 H new ATOM 165 N PHE A 26 -0.614 11.683 -3.981 1.00 0.00 N ATOM 166 CA PHE A 26 -1.126 11.179 -5.243 1.00 0.00 C ATOM 167 C PHE A 26 -2.619 11.367 -5.331 1.00 0.00 C ATOM 168 O PHE A 26 -3.307 11.402 -4.322 1.00 0.00 O ATOM 169 CB PHE A 26 -0.807 9.702 -5.419 1.00 0.00 C ATOM 170 CG PHE A 26 -1.084 9.194 -6.806 1.00 0.00 C ATOM 171 CD1 PHE A 26 -0.168 9.391 -7.826 1.00 0.00 C ATOM 172 CD2 PHE A 26 -2.263 8.521 -7.089 1.00 0.00 C ATOM 173 CE1 PHE A 26 -0.422 8.925 -9.102 1.00 0.00 C ATOM 174 CE2 PHE A 26 -2.521 8.054 -8.363 1.00 0.00 C ATOM 175 CZ PHE A 26 -1.599 8.255 -9.371 1.00 0.00 C ATOM 0 H PHE A 26 -1.245 11.548 -3.191 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.638 11.748 -6.035 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.243 9.534 -5.181 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.392 9.124 -4.704 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.754 9.914 -7.622 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -2.988 8.360 -6.304 1.00 0.00 H new ATOM 0 HE1 PHE A 26 0.300 9.085 -9.889 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.443 7.532 -8.571 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.798 7.889 -10.367 1.00 0.00 H new ATOM 185 N SER A 27 -3.116 11.477 -6.543 1.00 0.00 N ATOM 186 CA SER A 27 -4.517 11.630 -6.774 1.00 0.00 C ATOM 187 C SER A 27 -4.984 10.549 -7.733 1.00 0.00 C ATOM 188 O SER A 27 -4.303 10.234 -8.709 1.00 0.00 O ATOM 189 CB SER A 27 -4.780 13.000 -7.356 1.00 0.00 C ATOM 190 OG SER A 27 -3.668 13.466 -8.100 1.00 0.00 O ATOM 0 H SER A 27 -2.550 11.462 -7.392 1.00 0.00 H new ATOM 0 HA SER A 27 -5.065 11.534 -5.837 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.660 12.962 -7.999 1.00 0.00 H new ATOM 0 HB3 SER A 27 -5.003 13.702 -6.552 1.00 0.00 H new ATOM 0 HG SER A 27 -3.868 14.353 -8.466 1.00 0.00 H new ATOM 196 N ALA A 28 -6.126 9.965 -7.431 1.00 0.00 N ATOM 197 CA ALA A 28 -6.686 8.894 -8.228 1.00 0.00 C ATOM 198 C ALA A 28 -6.747 9.208 -9.717 1.00 0.00 C ATOM 199 O ALA A 28 -6.282 10.250 -10.180 1.00 0.00 O ATOM 200 CB ALA A 28 -8.072 8.554 -7.727 1.00 0.00 C ATOM 0 H ALA A 28 -6.693 10.221 -6.623 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.014 8.043 -8.115 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.489 7.748 -8.330 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.015 8.236 -6.686 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.712 9.433 -7.804 1.00 0.00 H new ATOM 206 N ALA A 29 -7.334 8.270 -10.455 1.00 0.00 N ATOM 207 CA ALA A 29 -7.488 8.379 -11.903 1.00 0.00 C ATOM 208 C ALA A 29 -7.977 7.058 -12.486 1.00 0.00 C ATOM 209 O ALA A 29 -8.670 7.037 -13.503 1.00 0.00 O ATOM 210 CB ALA A 29 -6.177 8.787 -12.569 1.00 0.00 C ATOM 0 H ALA A 29 -7.718 7.410 -10.064 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.228 9.154 -12.102 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -6.324 8.860 -13.647 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.857 9.754 -12.180 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.413 8.039 -12.357 1.00 0.00 H new ATOM 216 N HIS A 30 -7.607 5.948 -11.840 1.00 0.00 N ATOM 217 CA HIS A 30 -8.007 4.629 -12.306 1.00 0.00 C ATOM 218 C HIS A 30 -9.114 4.031 -11.437 1.00 0.00 C ATOM 219 O HIS A 30 -9.560 4.628 -10.451 1.00 0.00 O ATOM 220 CB HIS A 30 -6.802 3.686 -12.355 1.00 0.00 C ATOM 221 CG HIS A 30 -6.717 2.892 -13.621 1.00 0.00 C ATOM 222 ND1 HIS A 30 -6.743 1.514 -13.649 1.00 0.00 N ATOM 223 CD2 HIS A 30 -6.606 3.290 -14.911 1.00 0.00 C ATOM 224 CE1 HIS A 30 -6.651 1.098 -14.900 1.00 0.00 C ATOM 225 NE2 HIS A 30 -6.568 2.155 -15.685 1.00 0.00 N ATOM 0 H HIS A 30 -7.033 5.943 -10.997 1.00 0.00 H new ATOM 0 HA HIS A 30 -8.405 4.747 -13.314 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -5.889 4.270 -12.239 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.852 3.001 -11.508 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.557 4.309 -15.265 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.645 0.068 -15.224 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -6.489 2.133 -16.702 1.00 0.00 H new ATOM 234 N SER A 31 -9.552 2.840 -11.827 1.00 0.00 N ATOM 235 CA SER A 31 -10.622 2.114 -11.138 1.00 0.00 C ATOM 236 C SER A 31 -10.510 2.194 -9.617 1.00 0.00 C ATOM 237 O SER A 31 -11.254 2.930 -8.969 1.00 0.00 O ATOM 238 CB SER A 31 -10.627 0.648 -11.578 1.00 0.00 C ATOM 239 OG SER A 31 -11.524 -0.118 -10.794 1.00 0.00 O ATOM 0 H SER A 31 -9.175 2.344 -12.635 1.00 0.00 H new ATOM 0 HA SER A 31 -11.560 2.594 -11.417 1.00 0.00 H new ATOM 0 HB2 SER A 31 -10.910 0.582 -12.629 1.00 0.00 H new ATOM 0 HB3 SER A 31 -9.621 0.236 -11.492 1.00 0.00 H new ATOM 0 HG SER A 31 -11.509 -1.050 -11.097 1.00 0.00 H new ATOM 245 N SER A 32 -9.589 1.426 -9.053 1.00 0.00 N ATOM 246 CA SER A 32 -9.403 1.406 -7.612 1.00 0.00 C ATOM 247 C SER A 32 -8.346 2.414 -7.167 1.00 0.00 C ATOM 248 O SER A 32 -7.497 2.100 -6.338 1.00 0.00 O ATOM 249 CB SER A 32 -9.015 -0.003 -7.153 1.00 0.00 C ATOM 250 OG SER A 32 -9.877 -0.977 -7.714 1.00 0.00 O ATOM 0 H SER A 32 -8.961 0.811 -9.571 1.00 0.00 H new ATOM 0 HA SER A 32 -10.348 1.690 -7.149 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.986 -0.213 -7.444 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.057 -0.059 -6.065 1.00 0.00 H new ATOM 0 HG SER A 32 -9.608 -1.868 -7.407 1.00 0.00 H new ATOM 256 N GLU A 33 -8.398 3.628 -7.719 1.00 0.00 N ATOM 257 CA GLU A 33 -7.449 4.664 -7.368 1.00 0.00 C ATOM 258 C GLU A 33 -8.061 5.657 -6.390 1.00 0.00 C ATOM 259 O GLU A 33 -9.277 5.840 -6.356 1.00 0.00 O ATOM 260 CB GLU A 33 -7.007 5.392 -8.626 1.00 0.00 C ATOM 261 CG GLU A 33 -5.802 4.761 -9.265 1.00 0.00 C ATOM 262 CD GLU A 33 -4.855 5.767 -9.895 1.00 0.00 C ATOM 263 OE1 GLU A 33 -5.170 6.975 -9.880 1.00 0.00 O ATOM 264 OE2 GLU A 33 -3.796 5.344 -10.405 1.00 0.00 O ATOM 0 H GLU A 33 -9.092 3.909 -8.411 1.00 0.00 H new ATOM 0 HA GLU A 33 -6.589 4.197 -6.888 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -7.829 5.404 -9.342 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -6.782 6.430 -8.381 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -5.261 4.186 -8.513 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -6.132 4.057 -10.029 1.00 0.00 H new ATOM 271 N LEU A 34 -7.211 6.305 -5.604 1.00 0.00 N ATOM 272 CA LEU A 34 -7.669 7.283 -4.641 1.00 0.00 C ATOM 273 C LEU A 34 -6.592 8.327 -4.399 1.00 0.00 C ATOM 274 O LEU A 34 -5.435 8.132 -4.762 1.00 0.00 O ATOM 275 CB LEU A 34 -8.055 6.611 -3.328 1.00 0.00 C ATOM 276 CG LEU A 34 -7.305 5.325 -2.983 1.00 0.00 C ATOM 277 CD1 LEU A 34 -5.923 5.640 -2.452 1.00 0.00 C ATOM 278 CD2 LEU A 34 -8.093 4.535 -1.957 1.00 0.00 C ATOM 0 H LEU A 34 -6.201 6.167 -5.619 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.553 7.775 -5.047 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.901 7.325 -2.519 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.122 6.388 -3.358 1.00 0.00 H new ATOM 0 HG LEU A 34 -7.195 4.728 -3.888 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.405 4.711 -2.212 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.358 6.186 -3.208 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -6.009 6.250 -1.553 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -7.556 3.618 -1.713 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -8.218 5.134 -1.055 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -9.072 4.284 -2.365 1.00 0.00 H new ATOM 290 N SER A 35 -6.978 9.435 -3.787 1.00 0.00 N ATOM 291 CA SER A 35 -6.056 10.499 -3.498 1.00 0.00 C ATOM 292 C SER A 35 -5.417 10.299 -2.140 1.00 0.00 C ATOM 293 O SER A 35 -6.096 10.156 -1.123 1.00 0.00 O ATOM 294 CB SER A 35 -6.750 11.851 -3.550 1.00 0.00 C ATOM 295 OG SER A 35 -8.088 11.759 -3.093 1.00 0.00 O ATOM 0 H SER A 35 -7.935 9.613 -3.482 1.00 0.00 H new ATOM 0 HA SER A 35 -5.277 10.480 -4.260 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.202 12.567 -2.938 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.737 12.230 -4.572 1.00 0.00 H new ATOM 0 HG SER A 35 -8.510 12.643 -3.136 1.00 0.00 H new ATOM 301 N ILE A 36 -4.104 10.284 -2.152 1.00 0.00 N ATOM 302 CA ILE A 36 -3.315 10.098 -0.953 1.00 0.00 C ATOM 303 C ILE A 36 -2.335 11.250 -0.780 1.00 0.00 C ATOM 304 O ILE A 36 -2.087 12.016 -1.710 1.00 0.00 O ATOM 305 CB ILE A 36 -2.532 8.764 -0.986 1.00 0.00 C ATOM 306 CG1 ILE A 36 -2.042 8.456 -2.415 1.00 0.00 C ATOM 307 CG2 ILE A 36 -3.384 7.626 -0.431 1.00 0.00 C ATOM 308 CD1 ILE A 36 -3.111 7.932 -3.356 1.00 0.00 C ATOM 0 H ILE A 36 -3.548 10.401 -2.999 1.00 0.00 H new ATOM 0 HA ILE A 36 -4.007 10.072 -0.111 1.00 0.00 H new ATOM 0 HB ILE A 36 -1.653 8.862 -0.348 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -1.616 9.364 -2.841 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -1.237 7.723 -2.358 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -2.815 6.697 -0.463 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -3.660 7.847 0.600 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.286 7.520 -1.033 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -2.673 7.744 -4.336 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.522 7.004 -2.959 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -3.907 8.671 -3.450 1.00 0.00 H new ATOM 320 N GLN A 37 -1.795 11.369 0.418 1.00 0.00 N ATOM 321 CA GLN A 37 -0.857 12.416 0.743 1.00 0.00 C ATOM 322 C GLN A 37 0.379 11.866 1.439 1.00 0.00 C ATOM 323 O GLN A 37 0.307 10.901 2.194 1.00 0.00 O ATOM 324 CB GLN A 37 -1.536 13.451 1.625 1.00 0.00 C ATOM 325 CG GLN A 37 -2.151 14.601 0.846 1.00 0.00 C ATOM 326 CD GLN A 37 -3.595 14.865 1.226 1.00 0.00 C ATOM 327 OE1 GLN A 37 -4.314 13.959 1.648 1.00 0.00 O ATOM 328 NE2 GLN A 37 -4.027 16.112 1.077 1.00 0.00 N ATOM 0 H GLN A 37 -1.998 10.738 1.193 1.00 0.00 H new ATOM 0 HA GLN A 37 -0.531 12.881 -0.187 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.314 12.963 2.212 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.807 13.849 2.331 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -1.565 15.504 1.017 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -2.095 14.382 -0.220 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -3.396 16.831 0.724 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -4.990 16.350 1.316 1.00 0.00 H new ATOM 337 N VAL A 38 1.506 12.501 1.179 1.00 0.00 N ATOM 338 CA VAL A 38 2.776 12.099 1.768 1.00 0.00 C ATOM 339 C VAL A 38 2.734 12.175 3.297 1.00 0.00 C ATOM 340 O VAL A 38 2.547 13.252 3.864 1.00 0.00 O ATOM 341 CB VAL A 38 3.917 13.008 1.261 1.00 0.00 C ATOM 342 CG1 VAL A 38 3.628 14.463 1.589 1.00 0.00 C ATOM 343 CG2 VAL A 38 5.262 12.583 1.841 1.00 0.00 C ATOM 0 H VAL A 38 1.571 13.307 0.557 1.00 0.00 H new ATOM 0 HA VAL A 38 2.957 11.067 1.468 1.00 0.00 H new ATOM 0 HB VAL A 38 3.972 12.902 0.178 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.443 15.087 1.224 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.697 14.766 1.110 1.00 0.00 H new ATOM 0 HG13 VAL A 38 3.536 14.581 2.669 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.045 13.242 1.465 1.00 0.00 H new ATOM 0 HG22 VAL A 38 5.226 12.646 2.929 1.00 0.00 H new ATOM 0 HG23 VAL A 38 5.478 11.557 1.544 1.00 0.00 H new ATOM 353 N GLY A 39 2.945 11.039 3.961 1.00 0.00 N ATOM 354 CA GLY A 39 2.963 11.030 5.414 1.00 0.00 C ATOM 355 C GLY A 39 1.902 10.162 6.053 1.00 0.00 C ATOM 356 O GLY A 39 2.046 9.755 7.207 1.00 0.00 O ATOM 0 H GLY A 39 3.103 10.132 3.522 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.943 10.690 5.750 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.841 12.052 5.772 1.00 0.00 H new ATOM 360 N GLN A 40 0.831 9.888 5.329 1.00 0.00 N ATOM 361 CA GLN A 40 -0.244 9.084 5.860 1.00 0.00 C ATOM 362 C GLN A 40 0.078 7.599 5.807 1.00 0.00 C ATOM 363 O GLN A 40 1.027 7.176 5.146 1.00 0.00 O ATOM 364 CB GLN A 40 -1.526 9.384 5.112 1.00 0.00 C ATOM 365 CG GLN A 40 -1.551 8.834 3.715 1.00 0.00 C ATOM 366 CD GLN A 40 -2.787 9.234 2.943 1.00 0.00 C ATOM 367 OE1 GLN A 40 -3.053 10.420 2.744 1.00 0.00 O ATOM 368 NE2 GLN A 40 -3.554 8.246 2.504 1.00 0.00 N ATOM 0 H GLN A 40 0.687 10.212 4.373 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.373 9.344 6.911 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.367 8.973 5.670 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -1.668 10.464 5.071 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -0.667 9.180 3.179 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -1.493 7.746 3.758 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -3.295 7.277 2.692 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -4.403 8.454 1.978 1.00 0.00 H new ATOM 377 N THR A 41 -0.736 6.814 6.498 1.00 0.00 N ATOM 378 CA THR A 41 -0.557 5.369 6.519 1.00 0.00 C ATOM 379 C THR A 41 -1.784 4.645 6.006 1.00 0.00 C ATOM 380 O THR A 41 -2.884 4.785 6.540 1.00 0.00 O ATOM 381 CB THR A 41 -0.233 4.831 7.926 1.00 0.00 C ATOM 382 OG1 THR A 41 1.074 5.207 8.321 1.00 0.00 O ATOM 383 CG2 THR A 41 -0.331 3.301 8.029 1.00 0.00 C ATOM 0 H THR A 41 -1.524 7.152 7.050 1.00 0.00 H new ATOM 0 HA THR A 41 0.291 5.175 5.862 1.00 0.00 H new ATOM 0 HB THR A 41 -0.984 5.272 8.582 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.258 4.857 9.218 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.091 2.989 9.045 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.344 2.984 7.782 1.00 0.00 H new ATOM 0 HG23 THR A 41 0.372 2.844 7.333 1.00 0.00 H new ATOM 391 N VAL A 42 -1.553 3.805 5.030 1.00 0.00 N ATOM 392 CA VAL A 42 -2.584 2.968 4.498 1.00 0.00 C ATOM 393 C VAL A 42 -1.954 1.625 4.149 1.00 0.00 C ATOM 394 O VAL A 42 -0.804 1.548 3.717 1.00 0.00 O ATOM 395 CB VAL A 42 -3.344 3.631 3.305 1.00 0.00 C ATOM 396 CG1 VAL A 42 -3.447 2.705 2.126 1.00 0.00 C ATOM 397 CG2 VAL A 42 -4.747 4.060 3.731 1.00 0.00 C ATOM 0 H VAL A 42 -0.643 3.686 4.585 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.363 2.814 5.245 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.767 4.507 3.008 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -3.982 3.203 1.318 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.447 2.435 1.787 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.987 1.804 2.417 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -5.259 4.519 2.886 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -5.309 3.188 4.065 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.676 4.780 4.547 1.00 0.00 H new ATOM 407 N GLU A 43 -2.712 0.580 4.381 1.00 0.00 N ATOM 408 CA GLU A 43 -2.252 -0.771 4.142 1.00 0.00 C ATOM 409 C GLU A 43 -2.303 -1.147 2.664 1.00 0.00 C ATOM 410 O GLU A 43 -3.343 -1.048 2.028 1.00 0.00 O ATOM 411 CB GLU A 43 -3.115 -1.746 4.937 1.00 0.00 C ATOM 412 CG GLU A 43 -4.575 -1.742 4.501 1.00 0.00 C ATOM 413 CD GLU A 43 -5.460 -2.570 5.412 1.00 0.00 C ATOM 414 OE1 GLU A 43 -5.293 -2.479 6.646 1.00 0.00 O ATOM 415 OE2 GLU A 43 -6.320 -3.310 4.890 1.00 0.00 O ATOM 0 H GLU A 43 -3.665 0.640 4.741 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.212 -0.826 4.462 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.712 -2.753 4.827 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.057 -1.494 5.996 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.941 -0.715 4.481 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.647 -2.126 3.484 1.00 0.00 H new ATOM 422 N LEU A 44 -1.175 -1.602 2.127 1.00 0.00 N ATOM 423 CA LEU A 44 -1.115 -2.012 0.744 1.00 0.00 C ATOM 424 C LEU A 44 -1.866 -3.304 0.527 1.00 0.00 C ATOM 425 O LEU A 44 -1.921 -4.175 1.410 1.00 0.00 O ATOM 426 CB LEU A 44 0.312 -2.161 0.247 1.00 0.00 C ATOM 427 CG LEU A 44 1.254 -3.012 1.108 1.00 0.00 C ATOM 428 CD1 LEU A 44 1.023 -4.499 0.849 1.00 0.00 C ATOM 429 CD2 LEU A 44 2.702 -2.634 0.831 1.00 0.00 C ATOM 0 H LEU A 44 -0.295 -1.693 2.635 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.590 -1.218 0.167 1.00 0.00 H new ATOM 0 HB2 LEU A 44 0.281 -2.593 -0.753 1.00 0.00 H new ATOM 0 HB3 LEU A 44 0.745 -1.165 0.151 1.00 0.00 H new ATOM 0 HG LEU A 44 1.040 -2.816 2.159 1.00 0.00 H new ATOM 0 HD11 LEU A 44 1.701 -5.086 1.469 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.008 -4.755 1.095 1.00 0.00 H new ATOM 0 HD13 LEU A 44 1.211 -4.719 -0.202 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.362 -3.244 1.448 1.00 0.00 H new ATOM 0 HD22 LEU A 44 2.928 -2.805 -0.222 1.00 0.00 H new ATOM 0 HD23 LEU A 44 2.855 -1.581 1.068 1.00 0.00 H new ATOM 441 N LEU A 45 -2.440 -3.401 -0.664 1.00 0.00 N ATOM 442 CA LEU A 45 -3.220 -4.561 -1.066 1.00 0.00 C ATOM 443 C LEU A 45 -2.322 -5.755 -1.354 1.00 0.00 C ATOM 444 O LEU A 45 -2.488 -6.816 -0.757 1.00 0.00 O ATOM 445 CB LEU A 45 -4.071 -4.245 -2.304 1.00 0.00 C ATOM 446 CG LEU A 45 -4.779 -2.884 -2.303 1.00 0.00 C ATOM 447 CD1 LEU A 45 -5.208 -2.505 -3.714 1.00 0.00 C ATOM 448 CD2 LEU A 45 -5.987 -2.913 -1.389 1.00 0.00 C ATOM 0 H LEU A 45 -2.377 -2.676 -1.379 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.880 -4.813 -0.236 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.430 -4.298 -3.184 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.825 -5.025 -2.411 1.00 0.00 H new ATOM 0 HG LEU A 45 -4.077 -2.136 -1.934 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.709 -1.537 -3.694 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -4.330 -2.447 -4.358 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -5.893 -3.260 -4.101 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -6.476 -1.939 -1.401 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -6.686 -3.675 -1.734 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.669 -3.146 -0.373 1.00 0.00 H new ATOM 460 N GLU A 46 -1.379 -5.596 -2.283 1.00 0.00 N ATOM 461 CA GLU A 46 -0.491 -6.673 -2.638 1.00 0.00 C ATOM 462 C GLU A 46 0.978 -6.230 -2.558 1.00 0.00 C ATOM 463 O GLU A 46 1.319 -5.321 -1.801 1.00 0.00 O ATOM 464 CB GLU A 46 -0.866 -7.186 -4.033 1.00 0.00 C ATOM 465 CG GLU A 46 -0.382 -6.315 -5.184 1.00 0.00 C ATOM 466 CD GLU A 46 -1.103 -6.621 -6.482 1.00 0.00 C ATOM 467 OE1 GLU A 46 -2.213 -6.086 -6.687 1.00 0.00 O ATOM 468 OE2 GLU A 46 -0.559 -7.400 -7.293 1.00 0.00 O ATOM 0 H GLU A 46 -1.220 -4.728 -2.795 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.602 -7.490 -1.925 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.458 -8.189 -4.158 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.951 -7.274 -4.093 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -0.529 -5.266 -4.929 1.00 0.00 H new ATOM 0 HG3 GLU A 46 0.689 -6.463 -5.323 1.00 0.00 H new ATOM 577 N GLY A 53 8.433 -1.964 -8.714 1.00 0.00 N ATOM 578 CA GLY A 53 8.432 -0.519 -8.628 1.00 0.00 C ATOM 579 C GLY A 53 7.091 0.068 -8.251 1.00 0.00 C ATOM 580 O GLY A 53 6.963 1.281 -8.124 1.00 0.00 O ATOM 0 HA2 GLY A 53 9.174 -0.207 -7.893 1.00 0.00 H new ATOM 0 HA3 GLY A 53 8.742 -0.107 -9.588 1.00 0.00 H new ATOM 584 N TRP A 54 6.085 -0.781 -8.112 1.00 0.00 N ATOM 585 CA TRP A 54 4.741 -0.351 -7.784 1.00 0.00 C ATOM 586 C TRP A 54 4.266 -0.811 -6.395 1.00 0.00 C ATOM 587 O TRP A 54 4.816 -1.743 -5.809 1.00 0.00 O ATOM 588 CB TRP A 54 3.789 -0.853 -8.866 1.00 0.00 C ATOM 589 CG TRP A 54 3.182 -2.202 -8.600 1.00 0.00 C ATOM 590 CD1 TRP A 54 3.783 -3.280 -8.020 1.00 0.00 C ATOM 591 CD2 TRP A 54 1.846 -2.587 -8.879 1.00 0.00 C ATOM 592 NE1 TRP A 54 2.893 -4.330 -7.946 1.00 0.00 N ATOM 593 CE2 TRP A 54 1.692 -3.922 -8.471 1.00 0.00 C ATOM 594 CE3 TRP A 54 0.770 -1.923 -9.447 1.00 0.00 C ATOM 595 CZ2 TRP A 54 0.489 -4.608 -8.617 1.00 0.00 C ATOM 596 CZ3 TRP A 54 -0.428 -2.596 -9.593 1.00 0.00 C ATOM 597 CH2 TRP A 54 -0.560 -3.930 -9.181 1.00 0.00 C ATOM 0 H TRP A 54 6.181 -1.790 -8.224 1.00 0.00 H new ATOM 0 HA TRP A 54 4.747 0.738 -7.746 1.00 0.00 H new ATOM 0 HB2 TRP A 54 2.985 -0.127 -8.987 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.328 -0.894 -9.813 1.00 0.00 H new ATOM 0 HD1 TRP A 54 4.805 -3.307 -7.671 1.00 0.00 H new ATOM 0 HE1 TRP A 54 3.093 -5.255 -7.565 1.00 0.00 H new ATOM 0 HE3 TRP A 54 0.866 -0.897 -9.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.387 -5.635 -8.298 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -1.274 -2.088 -10.030 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.507 -4.433 -9.311 1.00 0.00 H new ATOM 608 N CYS A 55 3.200 -0.163 -5.912 1.00 0.00 N ATOM 609 CA CYS A 55 2.592 -0.514 -4.628 1.00 0.00 C ATOM 610 C CYS A 55 1.152 -0.022 -4.552 1.00 0.00 C ATOM 611 O CYS A 55 0.754 0.911 -5.246 1.00 0.00 O ATOM 612 CB CYS A 55 3.390 0.026 -3.447 1.00 0.00 C ATOM 613 SG CYS A 55 3.780 -1.216 -2.192 1.00 0.00 S ATOM 0 H CYS A 55 2.741 0.610 -6.394 1.00 0.00 H new ATOM 0 HA CYS A 55 2.599 -1.602 -4.565 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.320 0.458 -3.817 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.827 0.834 -2.981 1.00 0.00 H new ATOM 0 HG CYS A 55 4.460 -0.664 -1.232 1.00 0.00 H new ATOM 619 N LEU A 56 0.376 -0.687 -3.722 1.00 0.00 N ATOM 620 CA LEU A 56 -1.033 -0.372 -3.548 1.00 0.00 C ATOM 621 C LEU A 56 -1.323 0.207 -2.167 1.00 0.00 C ATOM 622 O LEU A 56 -0.527 0.050 -1.245 1.00 0.00 O ATOM 623 CB LEU A 56 -1.838 -1.639 -3.762 1.00 0.00 C ATOM 624 CG LEU A 56 -2.093 -2.026 -5.225 1.00 0.00 C ATOM 625 CD1 LEU A 56 -0.876 -1.748 -6.105 1.00 0.00 C ATOM 626 CD2 LEU A 56 -2.466 -3.491 -5.308 1.00 0.00 C ATOM 0 H LEU A 56 0.702 -1.463 -3.146 1.00 0.00 H new ATOM 0 HA LEU A 56 -1.313 0.388 -4.277 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -1.320 -2.464 -3.272 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -2.800 -1.525 -3.262 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.915 -1.414 -5.595 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -1.097 -2.036 -7.133 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.636 -0.685 -6.069 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -0.025 -2.325 -5.742 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -2.646 -3.762 -6.348 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.652 -4.097 -4.911 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.369 -3.670 -4.725 1.00 0.00 H new ATOM 638 N VAL A 57 -2.462 0.896 -2.033 1.00 0.00 N ATOM 639 CA VAL A 57 -2.830 1.504 -0.756 1.00 0.00 C ATOM 640 C VAL A 57 -4.331 1.343 -0.439 1.00 0.00 C ATOM 641 O VAL A 57 -5.175 1.812 -1.186 1.00 0.00 O ATOM 642 CB VAL A 57 -2.469 3.017 -0.757 1.00 0.00 C ATOM 643 CG1 VAL A 57 -1.039 3.230 -0.273 1.00 0.00 C ATOM 644 CG2 VAL A 57 -2.672 3.647 -2.126 1.00 0.00 C ATOM 0 H VAL A 57 -3.135 1.044 -2.785 1.00 0.00 H new ATOM 0 HA VAL A 57 -2.265 0.982 0.016 1.00 0.00 H new ATOM 0 HB VAL A 57 -3.149 3.514 -0.065 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.807 4.295 -0.281 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.937 2.844 0.741 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -0.349 2.703 -0.932 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.409 4.704 -2.083 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -2.037 3.144 -2.856 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.716 3.545 -2.422 1.00 0.00 H new ATOM 816 N GLY A 68 -6.149 1.930 -3.447 1.00 0.00 N ATOM 817 CA GLY A 68 -5.409 2.785 -4.358 1.00 0.00 C ATOM 818 C GLY A 68 -4.275 2.083 -5.071 1.00 0.00 C ATOM 819 O GLY A 68 -3.906 0.960 -4.728 1.00 0.00 O ATOM 0 HA2 GLY A 68 -6.097 3.190 -5.100 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -5.007 3.631 -3.801 1.00 0.00 H new ATOM 823 N LEU A 69 -3.718 2.765 -6.065 1.00 0.00 N ATOM 824 CA LEU A 69 -2.610 2.233 -6.841 1.00 0.00 C ATOM 825 C LEU A 69 -1.640 3.333 -7.240 1.00 0.00 C ATOM 826 O LEU A 69 -2.031 4.362 -7.791 1.00 0.00 O ATOM 827 CB LEU A 69 -3.114 1.506 -8.082 1.00 0.00 C ATOM 828 CG LEU A 69 -3.357 0.014 -7.883 1.00 0.00 C ATOM 829 CD1 LEU A 69 -4.736 -0.237 -7.285 1.00 0.00 C ATOM 830 CD2 LEU A 69 -3.189 -0.731 -9.197 1.00 0.00 C ATOM 0 H LEU A 69 -4.021 3.696 -6.352 1.00 0.00 H new ATOM 0 HA LEU A 69 -2.081 1.520 -6.209 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -4.043 1.973 -8.409 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -2.390 1.640 -8.886 1.00 0.00 H new ATOM 0 HG LEU A 69 -2.615 -0.364 -7.179 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -4.886 -1.309 -7.153 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -4.810 0.262 -6.319 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -5.500 0.156 -7.955 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.366 -1.795 -9.037 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -3.904 -0.350 -9.926 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -2.176 -0.584 -9.572 1.00 0.00 H new ATOM 842 N VAL A 70 -0.371 3.093 -6.960 1.00 0.00 N ATOM 843 CA VAL A 70 0.690 4.037 -7.282 1.00 0.00 C ATOM 844 C VAL A 70 2.014 3.296 -7.291 1.00 0.00 C ATOM 845 O VAL A 70 2.056 2.114 -6.950 1.00 0.00 O ATOM 846 CB VAL A 70 0.768 5.228 -6.283 1.00 0.00 C ATOM 847 CG1 VAL A 70 0.188 6.485 -6.911 1.00 0.00 C ATOM 848 CG2 VAL A 70 0.064 4.923 -4.961 1.00 0.00 C ATOM 0 H VAL A 70 -0.045 2.241 -6.504 1.00 0.00 H new ATOM 0 HA VAL A 70 0.468 4.461 -8.261 1.00 0.00 H new ATOM 0 HB VAL A 70 1.822 5.391 -6.058 1.00 0.00 H new ATOM 0 HG11 VAL A 70 0.250 7.309 -6.200 1.00 0.00 H new ATOM 0 HG12 VAL A 70 0.753 6.737 -7.809 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -0.855 6.312 -7.175 1.00 0.00 H new ATOM 0 HG21 VAL A 70 0.146 5.784 -4.298 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -0.988 4.709 -5.150 1.00 0.00 H new ATOM 0 HG23 VAL A 70 0.531 4.058 -4.491 1.00 0.00 H new ATOM 858 N PRO A 71 3.123 3.947 -7.668 1.00 0.00 N ATOM 859 CA PRO A 71 4.398 3.290 -7.682 1.00 0.00 C ATOM 860 C PRO A 71 5.102 3.380 -6.338 1.00 0.00 C ATOM 861 O PRO A 71 4.843 4.279 -5.542 1.00 0.00 O ATOM 862 CB PRO A 71 5.171 4.019 -8.764 1.00 0.00 C ATOM 863 CG PRO A 71 4.562 5.389 -8.837 1.00 0.00 C ATOM 864 CD PRO A 71 3.239 5.344 -8.095 1.00 0.00 C ATOM 0 HA PRO A 71 4.308 2.221 -7.875 1.00 0.00 H new ATOM 0 HB2 PRO A 71 6.232 4.073 -8.520 1.00 0.00 H new ATOM 0 HB3 PRO A 71 5.090 3.502 -9.720 1.00 0.00 H new ATOM 0 HG2 PRO A 71 5.227 6.128 -8.390 1.00 0.00 H new ATOM 0 HG3 PRO A 71 4.409 5.685 -9.875 1.00 0.00 H new ATOM 0 HD2 PRO A 71 3.235 6.024 -7.243 1.00 0.00 H new ATOM 0 HD3 PRO A 71 2.409 5.635 -8.739 1.00 0.00 H new ATOM 872 N SER A 72 5.986 2.428 -6.098 1.00 0.00 N ATOM 873 CA SER A 72 6.755 2.341 -4.861 1.00 0.00 C ATOM 874 C SER A 72 7.342 3.694 -4.459 1.00 0.00 C ATOM 875 O SER A 72 7.549 3.964 -3.278 1.00 0.00 O ATOM 876 CB SER A 72 7.877 1.313 -5.029 1.00 0.00 C ATOM 877 OG SER A 72 8.892 1.490 -4.055 1.00 0.00 O ATOM 0 H SER A 72 6.195 1.683 -6.762 1.00 0.00 H new ATOM 0 HA SER A 72 6.079 2.028 -4.065 1.00 0.00 H new ATOM 0 HB2 SER A 72 7.465 0.307 -4.949 1.00 0.00 H new ATOM 0 HB3 SER A 72 8.308 1.403 -6.026 1.00 0.00 H new ATOM 0 HG SER A 72 9.593 0.818 -4.187 1.00 0.00 H new ATOM 883 N SER A 73 7.605 4.545 -5.445 1.00 0.00 N ATOM 884 CA SER A 73 8.161 5.866 -5.177 1.00 0.00 C ATOM 885 C SER A 73 7.239 6.658 -4.255 1.00 0.00 C ATOM 886 O SER A 73 7.693 7.486 -3.466 1.00 0.00 O ATOM 887 CB SER A 73 8.375 6.628 -6.486 1.00 0.00 C ATOM 888 OG SER A 73 8.811 7.954 -6.239 1.00 0.00 O ATOM 0 H SER A 73 7.443 4.345 -6.432 1.00 0.00 H new ATOM 0 HA SER A 73 9.124 5.739 -4.682 1.00 0.00 H new ATOM 0 HB2 SER A 73 9.112 6.107 -7.097 1.00 0.00 H new ATOM 0 HB3 SER A 73 7.446 6.648 -7.055 1.00 0.00 H new ATOM 0 HG SER A 73 8.942 8.419 -7.091 1.00 0.00 H new ATOM 894 N THR A 74 5.938 6.400 -4.370 1.00 0.00 N ATOM 895 CA THR A 74 4.939 7.081 -3.566 1.00 0.00 C ATOM 896 C THR A 74 4.383 6.162 -2.481 1.00 0.00 C ATOM 897 O THR A 74 3.417 6.514 -1.817 1.00 0.00 O ATOM 898 CB THR A 74 3.798 7.557 -4.467 1.00 0.00 C ATOM 899 OG1 THR A 74 2.729 6.626 -4.499 1.00 0.00 O ATOM 900 CG2 THR A 74 4.236 7.793 -5.888 1.00 0.00 C ATOM 0 H THR A 74 5.553 5.716 -5.021 1.00 0.00 H new ATOM 0 HA THR A 74 5.413 7.934 -3.081 1.00 0.00 H new ATOM 0 HB THR A 74 3.469 8.499 -4.029 1.00 0.00 H new ATOM 0 HG1 THR A 74 1.885 7.102 -4.645 1.00 0.00 H new ATOM 0 HG21 THR A 74 3.385 8.129 -6.480 1.00 0.00 H new ATOM 0 HG22 THR A 74 5.015 8.555 -5.907 1.00 0.00 H new ATOM 0 HG23 THR A 74 4.626 6.866 -6.307 1.00 0.00 H new ATOM 908 N LEU A 75 4.977 4.983 -2.323 1.00 0.00 N ATOM 909 CA LEU A 75 4.526 4.027 -1.338 1.00 0.00 C ATOM 910 C LEU A 75 5.708 3.374 -0.640 1.00 0.00 C ATOM 911 O LEU A 75 6.629 2.871 -1.279 1.00 0.00 O ATOM 912 CB LEU A 75 3.685 2.955 -2.007 1.00 0.00 C ATOM 913 CG LEU A 75 2.453 3.469 -2.766 1.00 0.00 C ATOM 914 CD1 LEU A 75 2.623 3.294 -4.272 1.00 0.00 C ATOM 915 CD2 LEU A 75 1.186 2.767 -2.284 1.00 0.00 C ATOM 0 H LEU A 75 5.778 4.672 -2.873 1.00 0.00 H new ATOM 0 HA LEU A 75 3.927 4.557 -0.597 1.00 0.00 H new ATOM 0 HB2 LEU A 75 4.316 2.402 -2.703 1.00 0.00 H new ATOM 0 HB3 LEU A 75 3.354 2.248 -1.246 1.00 0.00 H new ATOM 0 HG LEU A 75 2.355 4.535 -2.558 1.00 0.00 H new ATOM 0 HD11 LEU A 75 1.736 3.666 -4.784 1.00 0.00 H new ATOM 0 HD12 LEU A 75 3.497 3.853 -4.607 1.00 0.00 H new ATOM 0 HD13 LEU A 75 2.758 2.237 -4.503 1.00 0.00 H new ATOM 0 HD21 LEU A 75 0.327 3.148 -2.836 1.00 0.00 H new ATOM 0 HD22 LEU A 75 1.278 1.694 -2.451 1.00 0.00 H new ATOM 0 HD23 LEU A 75 1.047 2.958 -1.220 1.00 0.00 H new