USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 351 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 22 HIS : no HD1:sc= -1.5 X(o=-1.5,f=-1.4) USER MOD Set 1.2: A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 149:sc= -0.671 (180deg=-2.34!) USER MOD Single : A 9 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0887) USER MOD Single : A 10 ASN : amide:sc= -0.597 K(o=-0.6,f=-5.7!) USER MOD Single : A 13 ASN : amide:sc= -0.124 X(o=-0.12,f=-0.3) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.0859 X(o=-0.086,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 164:sc= -0.0143 (180deg=-0.17) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HE2:sc= -8.37! C(o=-8.4!,f=-8.6!) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= -0.237 K(o=-0.24,f=-2.2) USER MOD Single : A 40 GLN : amide:sc= -3.81! C(o=-3.8!,f=-4.6!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.914 -18.183 8.916 1.00 0.00 N ATOM 2 CA GLY A 1 14.354 -18.000 8.877 1.00 0.00 C ATOM 3 C GLY A 1 14.759 -16.743 8.134 1.00 0.00 C ATOM 4 O GLY A 1 15.344 -16.815 7.053 1.00 0.00 O ATOM 0 H1 GLY A 1 12.689 -19.056 9.435 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.474 -17.372 9.396 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.546 -18.252 7.946 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.739 -17.956 9.896 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.814 -18.865 8.399 1.00 0.00 H new ATOM 8 N SER A 2 14.446 -15.588 8.712 1.00 0.00 N ATOM 9 CA SER A 2 14.776 -14.310 8.094 1.00 0.00 C ATOM 10 C SER A 2 15.984 -13.673 8.776 1.00 0.00 C ATOM 11 O SER A 2 16.204 -13.859 9.972 1.00 0.00 O ATOM 12 CB SER A 2 13.578 -13.361 8.163 1.00 0.00 C ATOM 13 OG SER A 2 12.441 -13.929 7.536 1.00 0.00 O ATOM 0 H SER A 2 13.964 -15.511 9.608 1.00 0.00 H new ATOM 0 HA SER A 2 15.025 -14.493 7.049 1.00 0.00 H new ATOM 0 HB2 SER A 2 13.348 -13.135 9.204 1.00 0.00 H new ATOM 0 HB3 SER A 2 13.830 -12.417 7.680 1.00 0.00 H new ATOM 0 HG SER A 2 11.688 -13.304 7.595 1.00 0.00 H new ATOM 19 N SER A 3 16.763 -12.921 8.004 1.00 0.00 N ATOM 20 CA SER A 3 17.950 -12.259 8.531 1.00 0.00 C ATOM 21 C SER A 3 17.624 -11.498 9.813 1.00 0.00 C ATOM 22 O SER A 3 16.765 -10.617 9.824 1.00 0.00 O ATOM 23 CB SER A 3 18.531 -11.301 7.489 1.00 0.00 C ATOM 24 OG SER A 3 18.736 -11.959 6.251 1.00 0.00 O ATOM 0 H SER A 3 16.593 -12.755 7.012 1.00 0.00 H new ATOM 0 HA SER A 3 18.690 -13.025 8.762 1.00 0.00 H new ATOM 0 HB2 SER A 3 17.855 -10.458 7.349 1.00 0.00 H new ATOM 0 HB3 SER A 3 19.476 -10.895 7.850 1.00 0.00 H new ATOM 0 HG SER A 3 19.106 -11.326 5.601 1.00 0.00 H new ATOM 30 N GLY A 4 18.318 -11.845 10.893 1.00 0.00 N ATOM 31 CA GLY A 4 18.089 -11.186 12.165 1.00 0.00 C ATOM 32 C GLY A 4 18.890 -9.907 12.308 1.00 0.00 C ATOM 33 O GLY A 4 19.741 -9.795 13.191 1.00 0.00 O ATOM 0 H GLY A 4 19.035 -12.571 10.909 1.00 0.00 H new ATOM 0 HA2 GLY A 4 17.028 -10.960 12.268 1.00 0.00 H new ATOM 0 HA3 GLY A 4 18.350 -11.867 12.975 1.00 0.00 H new ATOM 37 N SER A 5 18.620 -8.941 11.437 1.00 0.00 N ATOM 38 CA SER A 5 19.327 -7.665 11.467 1.00 0.00 C ATOM 39 C SER A 5 18.385 -6.532 11.861 1.00 0.00 C ATOM 40 O SER A 5 17.167 -6.644 11.720 1.00 0.00 O ATOM 41 CB SER A 5 19.952 -7.373 10.102 1.00 0.00 C ATOM 42 OG SER A 5 18.965 -7.337 9.086 1.00 0.00 O ATOM 0 H SER A 5 17.917 -9.017 10.702 1.00 0.00 H new ATOM 0 HA SER A 5 20.118 -7.733 12.214 1.00 0.00 H new ATOM 0 HB2 SER A 5 20.478 -6.419 10.136 1.00 0.00 H new ATOM 0 HB3 SER A 5 20.693 -8.137 9.867 1.00 0.00 H new ATOM 0 HG SER A 5 19.390 -7.147 8.224 1.00 0.00 H new ATOM 48 N SER A 6 18.958 -5.440 12.356 1.00 0.00 N ATOM 49 CA SER A 6 18.171 -4.286 12.775 1.00 0.00 C ATOM 50 C SER A 6 17.419 -3.683 11.592 1.00 0.00 C ATOM 51 O SER A 6 17.963 -3.554 10.497 1.00 0.00 O ATOM 52 CB SER A 6 19.075 -3.229 13.411 1.00 0.00 C ATOM 53 OG SER A 6 19.719 -3.737 14.567 1.00 0.00 O ATOM 0 H SER A 6 19.965 -5.330 12.477 1.00 0.00 H new ATOM 0 HA SER A 6 17.443 -4.623 13.513 1.00 0.00 H new ATOM 0 HB2 SER A 6 19.823 -2.903 12.688 1.00 0.00 H new ATOM 0 HB3 SER A 6 18.484 -2.352 13.676 1.00 0.00 H new ATOM 0 HG SER A 6 20.292 -3.043 14.954 1.00 0.00 H new ATOM 59 N GLY A 7 16.162 -3.315 11.823 1.00 0.00 N ATOM 60 CA GLY A 7 15.355 -2.731 10.769 1.00 0.00 C ATOM 61 C GLY A 7 15.655 -1.260 10.556 1.00 0.00 C ATOM 62 O GLY A 7 16.614 -0.727 11.114 1.00 0.00 O ATOM 0 H GLY A 7 15.689 -3.411 12.722 1.00 0.00 H new ATOM 0 HA2 GLY A 7 15.530 -3.273 9.839 1.00 0.00 H new ATOM 0 HA3 GLY A 7 14.300 -2.852 11.014 1.00 0.00 H new ATOM 66 N LYS A 8 14.835 -0.602 9.744 1.00 0.00 N ATOM 67 CA LYS A 8 15.016 0.816 9.457 1.00 0.00 C ATOM 68 C LYS A 8 13.677 1.491 9.179 1.00 0.00 C ATOM 69 O LYS A 8 12.661 0.823 8.991 1.00 0.00 O ATOM 70 CB LYS A 8 15.951 1.000 8.259 1.00 0.00 C ATOM 71 CG LYS A 8 15.459 0.318 6.994 1.00 0.00 C ATOM 72 CD LYS A 8 16.428 0.518 5.841 1.00 0.00 C ATOM 73 CE LYS A 8 16.161 1.824 5.108 1.00 0.00 C ATOM 74 NZ LYS A 8 16.652 3.001 5.877 1.00 0.00 N ATOM 0 H LYS A 8 14.038 -1.029 9.272 1.00 0.00 H new ATOM 0 HA LYS A 8 15.463 1.284 10.334 1.00 0.00 H new ATOM 0 HB2 LYS A 8 16.073 2.065 8.064 1.00 0.00 H new ATOM 0 HB3 LYS A 8 16.936 0.608 8.514 1.00 0.00 H new ATOM 0 HG2 LYS A 8 15.329 -0.748 7.181 1.00 0.00 H new ATOM 0 HG3 LYS A 8 14.481 0.715 6.722 1.00 0.00 H new ATOM 0 HD2 LYS A 8 17.450 0.514 6.219 1.00 0.00 H new ATOM 0 HD3 LYS A 8 16.343 -0.316 5.144 1.00 0.00 H new ATOM 0 HE2 LYS A 8 16.647 1.799 4.133 1.00 0.00 H new ATOM 0 HE3 LYS A 8 15.091 1.928 4.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 16.945 3.749 5.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 15.891 3.358 6.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 17.464 2.719 6.463 1.00 0.00 H new ATOM 88 N LYS A 9 13.683 2.820 9.153 1.00 0.00 N ATOM 89 CA LYS A 9 12.470 3.586 8.894 1.00 0.00 C ATOM 90 C LYS A 9 11.729 3.038 7.679 1.00 0.00 C ATOM 91 O LYS A 9 12.117 3.290 6.539 1.00 0.00 O ATOM 92 CB LYS A 9 12.812 5.062 8.675 1.00 0.00 C ATOM 93 CG LYS A 9 11.654 6.003 8.962 1.00 0.00 C ATOM 94 CD LYS A 9 11.908 7.388 8.391 1.00 0.00 C ATOM 95 CE LYS A 9 10.759 8.336 8.700 1.00 0.00 C ATOM 96 NZ LYS A 9 10.677 8.654 10.152 1.00 0.00 N ATOM 0 H LYS A 9 14.515 3.389 9.308 1.00 0.00 H new ATOM 0 HA LYS A 9 11.820 3.495 9.764 1.00 0.00 H new ATOM 0 HB2 LYS A 9 13.654 5.330 9.313 1.00 0.00 H new ATOM 0 HB3 LYS A 9 13.136 5.202 7.644 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.738 5.595 8.536 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.500 6.075 10.039 1.00 0.00 H new ATOM 0 HD2 LYS A 9 12.834 7.789 8.804 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.044 7.319 7.312 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.887 9.258 8.133 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.821 7.888 8.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.997 9.427 10.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.363 7.811 10.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 11.614 8.946 10.497 1.00 0.00 H new ATOM 110 N ASN A 10 10.661 2.289 7.931 1.00 0.00 N ATOM 111 CA ASN A 10 9.865 1.707 6.856 1.00 0.00 C ATOM 112 C ASN A 10 9.262 2.796 5.974 1.00 0.00 C ATOM 113 O ASN A 10 8.875 3.866 6.443 1.00 0.00 O ATOM 114 CB ASN A 10 8.753 0.830 7.434 1.00 0.00 C ATOM 115 CG ASN A 10 9.288 -0.253 8.352 1.00 0.00 C ATOM 116 OD1 ASN A 10 10.177 -0.007 9.168 1.00 0.00 O ATOM 117 ND2 ASN A 10 8.748 -1.459 8.222 1.00 0.00 N ATOM 0 H ASN A 10 10.327 2.071 8.870 1.00 0.00 H new ATOM 0 HA ASN A 10 10.523 1.091 6.243 1.00 0.00 H new ATOM 0 HB2 ASN A 10 8.051 1.455 7.985 1.00 0.00 H new ATOM 0 HB3 ASN A 10 8.197 0.369 6.618 1.00 0.00 H new ATOM 0 HD21 ASN A 10 9.068 -2.227 8.812 1.00 0.00 H new ATOM 0 HD22 ASN A 10 8.013 -1.617 7.532 1.00 0.00 H new ATOM 124 N PRO A 11 9.180 2.518 4.664 1.00 0.00 N ATOM 125 CA PRO A 11 8.624 3.461 3.689 1.00 0.00 C ATOM 126 C PRO A 11 7.118 3.637 3.846 1.00 0.00 C ATOM 127 O PRO A 11 6.569 4.694 3.530 1.00 0.00 O ATOM 128 CB PRO A 11 8.948 2.810 2.342 1.00 0.00 C ATOM 129 CG PRO A 11 9.062 1.355 2.642 1.00 0.00 C ATOM 130 CD PRO A 11 9.622 1.263 4.035 1.00 0.00 C ATOM 0 HA PRO A 11 9.041 4.461 3.806 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.164 3.003 1.610 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.876 3.202 1.926 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.090 0.866 2.579 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.716 0.859 1.925 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.239 0.391 4.565 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.709 1.179 4.026 1.00 0.00 H new ATOM 138 N CYS A 12 6.453 2.597 4.337 1.00 0.00 N ATOM 139 CA CYS A 12 5.009 2.636 4.537 1.00 0.00 C ATOM 140 C CYS A 12 4.603 3.880 5.322 1.00 0.00 C ATOM 141 O CYS A 12 3.551 4.468 5.072 1.00 0.00 O ATOM 142 CB CYS A 12 4.541 1.380 5.273 1.00 0.00 C ATOM 143 SG CYS A 12 4.459 -0.109 4.226 1.00 0.00 S ATOM 0 H CYS A 12 6.891 1.716 4.604 1.00 0.00 H new ATOM 0 HA CYS A 12 4.532 2.674 3.558 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.216 1.188 6.107 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.555 1.567 5.698 1.00 0.00 H new ATOM 148 N ASN A 13 5.444 4.275 6.272 1.00 0.00 N ATOM 149 CA ASN A 13 5.173 5.449 7.094 1.00 0.00 C ATOM 150 C ASN A 13 6.161 6.570 6.785 1.00 0.00 C ATOM 151 O ASN A 13 6.274 7.537 7.537 1.00 0.00 O ATOM 152 CB ASN A 13 5.245 5.086 8.578 1.00 0.00 C ATOM 153 CG ASN A 13 6.671 5.018 9.089 1.00 0.00 C ATOM 154 OD1 ASN A 13 7.185 5.981 9.657 1.00 0.00 O ATOM 155 ND2 ASN A 13 7.318 3.876 8.887 1.00 0.00 N ATOM 0 H ASN A 13 6.319 3.799 6.492 1.00 0.00 H new ATOM 0 HA ASN A 13 4.168 5.800 6.861 1.00 0.00 H new ATOM 0 HB2 ASN A 13 4.690 5.824 9.157 1.00 0.00 H new ATOM 0 HB3 ASN A 13 4.759 4.124 8.738 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.281 3.772 9.208 1.00 0.00 H new ATOM 0 HD22 ASN A 13 6.852 3.103 8.411 1.00 0.00 H new ATOM 162 N ALA A 14 6.874 6.432 5.672 1.00 0.00 N ATOM 163 CA ALA A 14 7.851 7.434 5.262 1.00 0.00 C ATOM 164 C ALA A 14 7.333 8.257 4.087 1.00 0.00 C ATOM 165 O ALA A 14 7.249 9.482 4.166 1.00 0.00 O ATOM 166 CB ALA A 14 9.170 6.767 4.901 1.00 0.00 C ATOM 0 H ALA A 14 6.794 5.637 5.038 1.00 0.00 H new ATOM 0 HA ALA A 14 8.016 8.110 6.101 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.890 7.526 4.597 1.00 0.00 H new ATOM 0 HB2 ALA A 14 9.554 6.228 5.767 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.011 6.068 4.080 1.00 0.00 H new ATOM 172 N GLU A 15 6.988 7.575 2.999 1.00 0.00 N ATOM 173 CA GLU A 15 6.480 8.245 1.808 1.00 0.00 C ATOM 174 C GLU A 15 5.139 7.654 1.381 1.00 0.00 C ATOM 175 O GLU A 15 4.296 8.346 0.810 1.00 0.00 O ATOM 176 CB GLU A 15 7.488 8.131 0.662 1.00 0.00 C ATOM 177 CG GLU A 15 8.755 8.939 0.884 1.00 0.00 C ATOM 178 CD GLU A 15 9.721 8.260 1.836 1.00 0.00 C ATOM 179 OE1 GLU A 15 10.271 7.201 1.468 1.00 0.00 O ATOM 180 OE2 GLU A 15 9.926 8.788 2.949 1.00 0.00 O ATOM 0 H GLU A 15 7.051 6.560 2.918 1.00 0.00 H new ATOM 0 HA GLU A 15 6.333 9.298 2.050 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.755 7.083 0.527 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.014 8.461 -0.262 1.00 0.00 H new ATOM 0 HG2 GLU A 15 9.249 9.103 -0.074 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.491 9.920 1.279 1.00 0.00 H new ATOM 187 N PHE A 16 4.950 6.369 1.662 1.00 0.00 N ATOM 188 CA PHE A 16 3.713 5.683 1.307 1.00 0.00 C ATOM 189 C PHE A 16 2.691 5.785 2.435 1.00 0.00 C ATOM 190 O PHE A 16 1.741 5.004 2.497 1.00 0.00 O ATOM 191 CB PHE A 16 3.994 4.213 0.989 1.00 0.00 C ATOM 192 CG PHE A 16 5.004 4.018 -0.106 1.00 0.00 C ATOM 193 CD1 PHE A 16 6.354 4.215 0.136 1.00 0.00 C ATOM 194 CD2 PHE A 16 4.603 3.639 -1.377 1.00 0.00 C ATOM 195 CE1 PHE A 16 7.285 4.037 -0.869 1.00 0.00 C ATOM 196 CE2 PHE A 16 5.530 3.460 -2.387 1.00 0.00 C ATOM 197 CZ PHE A 16 6.873 3.658 -2.132 1.00 0.00 C ATOM 0 H PHE A 16 5.637 5.782 2.134 1.00 0.00 H new ATOM 0 HA PHE A 16 3.300 6.167 0.422 1.00 0.00 H new ATOM 0 HB2 PHE A 16 4.349 3.716 1.892 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.061 3.727 0.703 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.682 4.511 1.121 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.554 3.482 -1.581 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.334 4.194 -0.667 1.00 0.00 H new ATOM 0 HE2 PHE A 16 5.205 3.166 -3.374 1.00 0.00 H new ATOM 0 HZ PHE A 16 7.600 3.517 -2.918 1.00 0.00 H new ATOM 207 N GLN A 17 2.894 6.751 3.324 1.00 0.00 N ATOM 208 CA GLN A 17 1.991 6.954 4.451 1.00 0.00 C ATOM 209 C GLN A 17 0.556 7.140 3.971 1.00 0.00 C ATOM 210 O GLN A 17 -0.380 6.601 4.561 1.00 0.00 O ATOM 211 CB GLN A 17 2.429 8.170 5.270 1.00 0.00 C ATOM 212 CG GLN A 17 1.559 8.427 6.490 1.00 0.00 C ATOM 213 CD GLN A 17 2.261 9.265 7.540 1.00 0.00 C ATOM 214 OE1 GLN A 17 2.388 10.481 7.398 1.00 0.00 O ATOM 215 NE2 GLN A 17 2.720 8.617 8.604 1.00 0.00 N ATOM 0 H GLN A 17 3.675 7.405 3.286 1.00 0.00 H new ATOM 0 HA GLN A 17 2.032 6.066 5.082 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.460 8.028 5.593 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.414 9.053 4.631 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.644 8.932 6.180 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.264 7.474 6.929 1.00 0.00 H new ATOM 0 HE21 GLN A 17 2.593 7.608 8.681 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.200 9.128 9.345 1.00 0.00 H new ATOM 224 N ASN A 18 0.390 7.905 2.898 1.00 0.00 N ATOM 225 CA ASN A 18 -0.933 8.162 2.339 1.00 0.00 C ATOM 226 C ASN A 18 -1.300 7.106 1.302 1.00 0.00 C ATOM 227 O ASN A 18 -2.474 6.780 1.120 1.00 0.00 O ATOM 228 CB ASN A 18 -0.980 9.554 1.705 1.00 0.00 C ATOM 229 CG ASN A 18 -0.643 10.652 2.695 1.00 0.00 C ATOM 230 OD1 ASN A 18 -1.534 11.279 3.270 1.00 0.00 O ATOM 231 ND2 ASN A 18 0.647 10.891 2.897 1.00 0.00 N ATOM 0 H ASN A 18 1.155 8.358 2.398 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.658 8.115 3.151 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.280 9.594 0.870 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.975 9.730 1.296 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.934 11.619 3.551 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.351 10.346 2.398 1.00 0.00 H new ATOM 238 N PHE A 19 -0.289 6.572 0.625 1.00 0.00 N ATOM 239 CA PHE A 19 -0.505 5.552 -0.394 1.00 0.00 C ATOM 240 C PHE A 19 -1.618 4.595 0.022 1.00 0.00 C ATOM 241 O PHE A 19 -2.500 4.267 -0.773 1.00 0.00 O ATOM 242 CB PHE A 19 0.787 4.772 -0.647 1.00 0.00 C ATOM 243 CG PHE A 19 0.593 3.553 -1.504 1.00 0.00 C ATOM 244 CD1 PHE A 19 -0.132 3.627 -2.682 1.00 0.00 C ATOM 245 CD2 PHE A 19 1.136 2.335 -1.130 1.00 0.00 C ATOM 246 CE1 PHE A 19 -0.312 2.507 -3.473 1.00 0.00 C ATOM 247 CE2 PHE A 19 0.960 1.212 -1.917 1.00 0.00 C ATOM 248 CZ PHE A 19 0.234 1.298 -3.089 1.00 0.00 C ATOM 0 H PHE A 19 0.688 6.829 0.764 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.805 6.052 -1.315 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.512 5.431 -1.125 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.213 4.470 0.310 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.562 4.570 -2.986 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.703 2.262 -0.214 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.879 2.578 -4.390 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.390 0.268 -1.616 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.094 0.421 -3.704 1.00 0.00 H new ATOM 258 N CYS A 20 -1.570 4.149 1.272 1.00 0.00 N ATOM 259 CA CYS A 20 -2.572 3.228 1.796 1.00 0.00 C ATOM 260 C CYS A 20 -3.445 3.913 2.843 1.00 0.00 C ATOM 261 O CYS A 20 -3.105 3.942 4.026 1.00 0.00 O ATOM 262 CB CYS A 20 -1.896 1.998 2.404 1.00 0.00 C ATOM 263 SG CYS A 20 -0.427 1.428 1.490 1.00 0.00 S ATOM 0 H CYS A 20 -0.847 4.411 1.942 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.208 2.912 0.969 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.606 2.226 3.430 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.620 1.185 2.450 1.00 0.00 H new ATOM 268 N ILE A 21 -4.571 4.461 2.400 1.00 0.00 N ATOM 269 CA ILE A 21 -5.493 5.144 3.299 1.00 0.00 C ATOM 270 C ILE A 21 -5.926 4.230 4.440 1.00 0.00 C ATOM 271 O ILE A 21 -5.657 4.508 5.609 1.00 0.00 O ATOM 272 CB ILE A 21 -6.745 5.641 2.550 1.00 0.00 C ATOM 273 CG1 ILE A 21 -6.342 6.528 1.371 1.00 0.00 C ATOM 274 CG2 ILE A 21 -7.664 6.396 3.499 1.00 0.00 C ATOM 275 CD1 ILE A 21 -7.395 6.609 0.288 1.00 0.00 C ATOM 0 H ILE A 21 -4.867 4.445 1.424 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.959 6.002 3.707 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.285 4.778 2.162 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -6.132 7.533 1.738 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.417 6.146 0.939 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.544 6.741 2.956 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.973 5.735 4.309 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.134 7.254 3.913 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -7.041 7.255 -0.516 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.589 5.611 -0.106 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.315 7.019 0.705 1.00 0.00 H new ATOM 287 N HIS A 22 -6.598 3.137 4.093 1.00 0.00 N ATOM 288 CA HIS A 22 -7.067 2.180 5.088 1.00 0.00 C ATOM 289 C HIS A 22 -6.633 0.762 4.726 1.00 0.00 C ATOM 290 O HIS A 22 -7.157 0.164 3.787 1.00 0.00 O ATOM 291 CB HIS A 22 -8.590 2.244 5.211 1.00 0.00 C ATOM 292 CG HIS A 22 -9.106 3.606 5.556 1.00 0.00 C ATOM 293 ND1 HIS A 22 -8.684 4.313 6.662 1.00 0.00 N ATOM 294 CD2 HIS A 22 -10.014 4.393 4.933 1.00 0.00 C ATOM 295 CE1 HIS A 22 -9.311 5.475 6.705 1.00 0.00 C ATOM 296 NE2 HIS A 22 -10.124 5.549 5.666 1.00 0.00 N ATOM 0 H HIS A 22 -6.830 2.892 3.130 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.621 2.444 6.047 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.036 1.923 4.270 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -8.915 1.537 5.975 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -10.552 4.156 4.027 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -9.181 6.235 7.461 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -10.734 6.336 5.445 1.00 0.00 H new ATOM 305 N GLY A 23 -5.672 0.232 5.476 1.00 0.00 N ATOM 306 CA GLY A 23 -5.184 -1.110 5.217 1.00 0.00 C ATOM 307 C GLY A 23 -3.829 -1.365 5.846 1.00 0.00 C ATOM 308 O GLY A 23 -3.150 -0.431 6.272 1.00 0.00 O ATOM 0 H GLY A 23 -5.223 0.708 6.258 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.902 -1.835 5.601 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.117 -1.268 4.141 1.00 0.00 H new ATOM 312 N GLU A 24 -3.436 -2.633 5.907 1.00 0.00 N ATOM 313 CA GLU A 24 -2.153 -3.007 6.492 1.00 0.00 C ATOM 314 C GLU A 24 -1.030 -2.879 5.467 1.00 0.00 C ATOM 315 O GLU A 24 -1.072 -3.496 4.402 1.00 0.00 O ATOM 316 CB GLU A 24 -2.210 -4.440 7.026 1.00 0.00 C ATOM 317 CG GLU A 24 -0.925 -4.889 7.702 1.00 0.00 C ATOM 318 CD GLU A 24 -0.836 -4.434 9.146 1.00 0.00 C ATOM 319 OE1 GLU A 24 -0.716 -3.213 9.376 1.00 0.00 O ATOM 320 OE2 GLU A 24 -0.886 -5.299 10.045 1.00 0.00 O ATOM 0 H GLU A 24 -3.986 -3.418 5.559 1.00 0.00 H new ATOM 0 HA GLU A 24 -1.947 -2.327 7.318 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.032 -4.521 7.737 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.433 -5.117 6.202 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.859 -5.976 7.663 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.072 -4.498 7.148 1.00 0.00 H new ATOM 327 N CYS A 25 -0.027 -2.072 5.795 1.00 0.00 N ATOM 328 CA CYS A 25 1.108 -1.860 4.905 1.00 0.00 C ATOM 329 C CYS A 25 2.297 -2.720 5.325 1.00 0.00 C ATOM 330 O CYS A 25 2.625 -2.810 6.508 1.00 0.00 O ATOM 331 CB CYS A 25 1.509 -0.384 4.899 1.00 0.00 C ATOM 332 SG CYS A 25 2.515 0.107 3.461 1.00 0.00 S ATOM 0 H CYS A 25 0.023 -1.553 6.672 1.00 0.00 H new ATOM 0 HA CYS A 25 0.808 -2.152 3.899 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.607 0.227 4.923 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.066 -0.166 5.810 1.00 0.00 H new ATOM 337 N LYS A 26 2.939 -3.350 4.347 1.00 0.00 N ATOM 338 CA LYS A 26 4.093 -4.201 4.613 1.00 0.00 C ATOM 339 C LYS A 26 5.161 -4.020 3.540 1.00 0.00 C ATOM 340 O LYS A 26 4.996 -4.466 2.404 1.00 0.00 O ATOM 341 CB LYS A 26 3.664 -5.669 4.679 1.00 0.00 C ATOM 342 CG LYS A 26 4.722 -6.585 5.269 1.00 0.00 C ATOM 343 CD LYS A 26 4.739 -6.512 6.787 1.00 0.00 C ATOM 344 CE LYS A 26 5.995 -7.148 7.362 1.00 0.00 C ATOM 345 NZ LYS A 26 7.208 -6.328 7.087 1.00 0.00 N ATOM 0 H LYS A 26 2.680 -3.287 3.363 1.00 0.00 H new ATOM 0 HA LYS A 26 4.516 -3.908 5.574 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.755 -5.747 5.275 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.417 -6.012 3.674 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.532 -7.611 4.955 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.702 -6.309 4.880 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.680 -5.470 7.103 1.00 0.00 H new ATOM 0 HD3 LYS A 26 3.859 -7.016 7.186 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.878 -7.274 8.438 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.125 -8.143 6.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.983 -6.636 7.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.491 -6.449 6.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.997 -5.326 7.267 1.00 0.00 H new ATOM 359 N TYR A 27 6.257 -3.365 3.907 1.00 0.00 N ATOM 360 CA TYR A 27 7.352 -3.124 2.975 1.00 0.00 C ATOM 361 C TYR A 27 8.093 -4.420 2.660 1.00 0.00 C ATOM 362 O TYR A 27 8.406 -5.203 3.557 1.00 0.00 O ATOM 363 CB TYR A 27 8.325 -2.095 3.554 1.00 0.00 C ATOM 364 CG TYR A 27 9.592 -1.938 2.745 1.00 0.00 C ATOM 365 CD1 TYR A 27 9.546 -1.549 1.412 1.00 0.00 C ATOM 366 CD2 TYR A 27 10.837 -2.178 3.314 1.00 0.00 C ATOM 367 CE1 TYR A 27 10.701 -1.405 0.669 1.00 0.00 C ATOM 368 CE2 TYR A 27 11.998 -2.036 2.578 1.00 0.00 C ATOM 369 CZ TYR A 27 11.925 -1.650 1.256 1.00 0.00 C ATOM 370 OH TYR A 27 13.078 -1.506 0.520 1.00 0.00 O ATOM 0 H TYR A 27 6.411 -2.991 4.844 1.00 0.00 H new ATOM 0 HA TYR A 27 6.929 -2.734 2.049 1.00 0.00 H new ATOM 0 HB2 TYR A 27 7.823 -1.129 3.619 1.00 0.00 H new ATOM 0 HB3 TYR A 27 8.587 -2.387 4.571 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.590 -1.356 0.949 1.00 0.00 H new ATOM 0 HD2 TYR A 27 10.898 -2.481 4.349 1.00 0.00 H new ATOM 0 HE1 TYR A 27 10.646 -1.102 -0.366 1.00 0.00 H new ATOM 0 HE2 TYR A 27 12.958 -2.226 3.036 1.00 0.00 H new ATOM 0 HH TYR A 27 13.853 -1.715 1.082 1.00 0.00 H new ATOM 380 N ILE A 28 8.371 -4.637 1.379 1.00 0.00 N ATOM 381 CA ILE A 28 9.077 -5.836 0.944 1.00 0.00 C ATOM 382 C ILE A 28 10.551 -5.544 0.688 1.00 0.00 C ATOM 383 O ILE A 28 10.892 -4.728 -0.168 1.00 0.00 O ATOM 384 CB ILE A 28 8.452 -6.424 -0.336 1.00 0.00 C ATOM 385 CG1 ILE A 28 6.925 -6.409 -0.237 1.00 0.00 C ATOM 386 CG2 ILE A 28 8.959 -7.839 -0.570 1.00 0.00 C ATOM 387 CD1 ILE A 28 6.382 -7.285 0.869 1.00 0.00 C ATOM 0 H ILE A 28 8.118 -3.999 0.625 1.00 0.00 H new ATOM 0 HA ILE A 28 8.988 -6.564 1.750 1.00 0.00 H new ATOM 0 HB ILE A 28 8.748 -5.807 -1.185 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.590 -5.385 -0.076 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.504 -6.736 -1.188 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.509 -8.241 -1.478 1.00 0.00 H new ATOM 0 HG22 ILE A 28 10.043 -7.824 -0.679 1.00 0.00 H new ATOM 0 HG23 ILE A 28 8.688 -8.467 0.279 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.294 -7.225 0.880 1.00 0.00 H new ATOM 0 HD12 ILE A 28 6.687 -8.317 0.698 1.00 0.00 H new ATOM 0 HD13 ILE A 28 6.773 -6.945 1.828 1.00 0.00 H new ATOM 399 N GLU A 29 11.421 -6.217 1.435 1.00 0.00 N ATOM 400 CA GLU A 29 12.859 -6.029 1.287 1.00 0.00 C ATOM 401 C GLU A 29 13.422 -6.956 0.213 1.00 0.00 C ATOM 402 O GLU A 29 13.926 -6.500 -0.814 1.00 0.00 O ATOM 403 CB GLU A 29 13.569 -6.285 2.619 1.00 0.00 C ATOM 404 CG GLU A 29 13.679 -5.050 3.497 1.00 0.00 C ATOM 405 CD GLU A 29 14.854 -5.117 4.453 1.00 0.00 C ATOM 406 OE1 GLU A 29 16.002 -4.936 3.997 1.00 0.00 O ATOM 407 OE2 GLU A 29 14.624 -5.350 5.658 1.00 0.00 O ATOM 0 H GLU A 29 11.155 -6.896 2.148 1.00 0.00 H new ATOM 0 HA GLU A 29 13.035 -4.998 0.981 1.00 0.00 H new ATOM 0 HB2 GLU A 29 13.032 -7.061 3.164 1.00 0.00 H new ATOM 0 HB3 GLU A 29 14.569 -6.669 2.420 1.00 0.00 H new ATOM 0 HG2 GLU A 29 13.779 -4.167 2.865 1.00 0.00 H new ATOM 0 HG3 GLU A 29 12.758 -4.931 4.067 1.00 0.00 H new ATOM 414 N HIS A 30 13.331 -8.259 0.457 1.00 0.00 N ATOM 415 CA HIS A 30 13.831 -9.251 -0.489 1.00 0.00 C ATOM 416 C HIS A 30 13.530 -8.832 -1.924 1.00 0.00 C ATOM 417 O HIS A 30 14.290 -9.138 -2.844 1.00 0.00 O ATOM 418 CB HIS A 30 13.209 -10.618 -0.203 1.00 0.00 C ATOM 419 CG HIS A 30 11.821 -10.770 -0.745 1.00 0.00 C ATOM 420 ND1 HIS A 30 10.711 -10.222 -0.137 1.00 0.00 N ATOM 421 CD2 HIS A 30 11.366 -11.412 -1.846 1.00 0.00 C ATOM 422 CE1 HIS A 30 9.634 -10.521 -0.840 1.00 0.00 C ATOM 423 NE2 HIS A 30 10.004 -11.242 -1.883 1.00 0.00 N ATOM 0 H HIS A 30 12.916 -8.653 1.301 1.00 0.00 H new ATOM 0 HA HIS A 30 14.912 -9.320 -0.368 1.00 0.00 H new ATOM 0 HB2 HIS A 30 13.844 -11.394 -0.631 1.00 0.00 H new ATOM 0 HB3 HIS A 30 13.189 -10.781 0.875 1.00 0.00 H new ATOM 0 HD1 HIS A 30 10.721 -9.672 0.722 1.00 0.00 H new ATOM 0 HD2 HIS A 30 11.963 -11.957 -2.562 1.00 0.00 H new ATOM 0 HE1 HIS A 30 8.623 -10.226 -0.603 1.00 0.00 H new ATOM 432 N LEU A 31 12.416 -8.132 -2.110 1.00 0.00 N ATOM 433 CA LEU A 31 12.013 -7.671 -3.434 1.00 0.00 C ATOM 434 C LEU A 31 12.208 -6.165 -3.569 1.00 0.00 C ATOM 435 O LEU A 31 12.257 -5.633 -4.678 1.00 0.00 O ATOM 436 CB LEU A 31 10.551 -8.034 -3.699 1.00 0.00 C ATOM 437 CG LEU A 31 10.305 -9.395 -4.353 1.00 0.00 C ATOM 438 CD1 LEU A 31 8.816 -9.702 -4.402 1.00 0.00 C ATOM 439 CD2 LEU A 31 10.905 -9.431 -5.751 1.00 0.00 C ATOM 0 H LEU A 31 11.776 -7.871 -1.360 1.00 0.00 H new ATOM 0 HA LEU A 31 12.643 -8.167 -4.172 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.013 -8.006 -2.751 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.116 -7.263 -4.335 1.00 0.00 H new ATOM 0 HG LEU A 31 10.793 -10.160 -3.750 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.660 -10.674 -4.870 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.414 -9.719 -3.389 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.305 -8.934 -4.982 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.721 -10.406 -6.201 1.00 0.00 H new ATOM 0 HD22 LEU A 31 10.446 -8.656 -6.364 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.979 -9.257 -5.690 1.00 0.00 H new ATOM 451 N GLU A 32 12.320 -5.483 -2.433 1.00 0.00 N ATOM 452 CA GLU A 32 12.510 -4.038 -2.426 1.00 0.00 C ATOM 453 C GLU A 32 11.318 -3.328 -3.062 1.00 0.00 C ATOM 454 O GLU A 32 11.484 -2.426 -3.882 1.00 0.00 O ATOM 455 CB GLU A 32 13.795 -3.667 -3.170 1.00 0.00 C ATOM 456 CG GLU A 32 15.018 -4.431 -2.693 1.00 0.00 C ATOM 457 CD GLU A 32 16.220 -4.231 -3.595 1.00 0.00 C ATOM 458 OE1 GLU A 32 16.145 -4.621 -4.779 1.00 0.00 O ATOM 459 OE2 GLU A 32 17.236 -3.684 -3.117 1.00 0.00 O ATOM 0 H GLU A 32 12.282 -5.908 -1.507 1.00 0.00 H new ATOM 0 HA GLU A 32 12.592 -3.714 -1.389 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.654 -3.852 -4.235 1.00 0.00 H new ATOM 0 HB3 GLU A 32 13.976 -2.599 -3.053 1.00 0.00 H new ATOM 0 HG2 GLU A 32 15.270 -4.111 -1.682 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.780 -5.494 -2.641 1.00 0.00 H new ATOM 466 N ALA A 33 10.116 -3.744 -2.677 1.00 0.00 N ATOM 467 CA ALA A 33 8.896 -3.149 -3.207 1.00 0.00 C ATOM 468 C ALA A 33 7.879 -2.900 -2.098 1.00 0.00 C ATOM 469 O ALA A 33 7.927 -3.535 -1.044 1.00 0.00 O ATOM 470 CB ALA A 33 8.297 -4.042 -4.284 1.00 0.00 C ATOM 0 H ALA A 33 9.961 -4.491 -2.000 1.00 0.00 H new ATOM 0 HA ALA A 33 9.154 -2.187 -3.650 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.386 -3.585 -4.671 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.014 -4.165 -5.096 1.00 0.00 H new ATOM 0 HB3 ALA A 33 8.061 -5.017 -3.858 1.00 0.00 H new ATOM 476 N VAL A 34 6.960 -1.972 -2.342 1.00 0.00 N ATOM 477 CA VAL A 34 5.931 -1.639 -1.364 1.00 0.00 C ATOM 478 C VAL A 34 4.622 -2.355 -1.677 1.00 0.00 C ATOM 479 O VAL A 34 4.244 -2.501 -2.840 1.00 0.00 O ATOM 480 CB VAL A 34 5.674 -0.121 -1.314 1.00 0.00 C ATOM 481 CG1 VAL A 34 4.671 0.215 -0.220 1.00 0.00 C ATOM 482 CG2 VAL A 34 6.978 0.633 -1.103 1.00 0.00 C ATOM 0 H VAL A 34 6.907 -1.437 -3.209 1.00 0.00 H new ATOM 0 HA VAL A 34 6.299 -1.970 -0.393 1.00 0.00 H new ATOM 0 HB VAL A 34 5.251 0.190 -2.269 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.502 1.292 -0.200 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.729 -0.296 -0.420 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.062 -0.109 0.744 1.00 0.00 H new ATOM 0 HG21 VAL A 34 6.778 1.704 -1.070 1.00 0.00 H new ATOM 0 HG22 VAL A 34 7.431 0.320 -0.163 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.661 0.416 -1.925 1.00 0.00 H new ATOM 492 N THR A 35 3.933 -2.801 -0.632 1.00 0.00 N ATOM 493 CA THR A 35 2.666 -3.503 -0.795 1.00 0.00 C ATOM 494 C THR A 35 1.721 -3.208 0.364 1.00 0.00 C ATOM 495 O THR A 35 2.159 -2.912 1.476 1.00 0.00 O ATOM 496 CB THR A 35 2.876 -5.026 -0.895 1.00 0.00 C ATOM 497 OG1 THR A 35 1.636 -5.672 -1.201 1.00 0.00 O ATOM 498 CG2 THR A 35 3.437 -5.582 0.405 1.00 0.00 C ATOM 0 H THR A 35 4.231 -2.689 0.337 1.00 0.00 H new ATOM 0 HA THR A 35 2.223 -3.143 -1.723 1.00 0.00 H new ATOM 0 HB THR A 35 3.593 -5.220 -1.693 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.778 -6.640 -1.265 1.00 0.00 H new ATOM 0 HG21 THR A 35 3.577 -6.659 0.310 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.396 -5.109 0.619 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.741 -5.377 1.219 1.00 0.00 H new ATOM 506 N CYS A 36 0.422 -3.290 0.097 1.00 0.00 N ATOM 507 CA CYS A 36 -0.587 -3.032 1.118 1.00 0.00 C ATOM 508 C CYS A 36 -1.790 -3.953 0.939 1.00 0.00 C ATOM 509 O CYS A 36 -2.209 -4.236 -0.184 1.00 0.00 O ATOM 510 CB CYS A 36 -1.037 -1.571 1.062 1.00 0.00 C ATOM 511 SG CYS A 36 -0.047 -0.448 2.100 1.00 0.00 S ATOM 0 H CYS A 36 0.043 -3.533 -0.818 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.141 -3.231 2.092 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.992 -1.227 0.029 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.080 -1.511 1.373 1.00 0.00 H new ATOM 516 N LYS A 37 -2.342 -4.420 2.054 1.00 0.00 N ATOM 517 CA LYS A 37 -3.498 -5.308 2.023 1.00 0.00 C ATOM 518 C LYS A 37 -4.778 -4.546 2.350 1.00 0.00 C ATOM 519 O LYS A 37 -4.907 -3.959 3.425 1.00 0.00 O ATOM 520 CB LYS A 37 -3.310 -6.459 3.014 1.00 0.00 C ATOM 521 CG LYS A 37 -2.595 -7.661 2.421 1.00 0.00 C ATOM 522 CD LYS A 37 -2.813 -8.909 3.260 1.00 0.00 C ATOM 523 CE LYS A 37 -1.726 -9.943 3.013 1.00 0.00 C ATOM 524 NZ LYS A 37 -1.709 -10.993 4.070 1.00 0.00 N ATOM 0 H LYS A 37 -2.007 -4.198 2.991 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.585 -5.715 1.016 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -2.745 -6.099 3.874 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -4.286 -6.773 3.383 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -2.955 -7.836 1.407 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -1.528 -7.452 2.349 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -2.828 -8.641 4.316 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -3.787 -9.340 3.027 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -1.883 -10.409 2.040 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.755 -9.448 2.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -0.954 -11.679 3.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -1.534 -10.551 4.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.626 -11.483 4.088 1.00 0.00 H new ATOM 538 N CYS A 38 -5.725 -4.561 1.417 1.00 0.00 N ATOM 539 CA CYS A 38 -6.996 -3.872 1.606 1.00 0.00 C ATOM 540 C CYS A 38 -8.028 -4.800 2.241 1.00 0.00 C ATOM 541 O CYS A 38 -8.264 -5.906 1.755 1.00 0.00 O ATOM 542 CB CYS A 38 -7.520 -3.349 0.267 1.00 0.00 C ATOM 543 SG CYS A 38 -6.258 -2.522 -0.753 1.00 0.00 S ATOM 0 H CYS A 38 -5.636 -5.043 0.523 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.828 -3.030 2.277 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.939 -4.182 -0.297 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -8.335 -2.650 0.456 1.00 0.00 H new ATOM 548 N GLN A 39 -8.638 -4.341 3.329 1.00 0.00 N ATOM 549 CA GLN A 39 -9.643 -5.130 4.031 1.00 0.00 C ATOM 550 C GLN A 39 -10.768 -5.542 3.087 1.00 0.00 C ATOM 551 O GLN A 39 -10.989 -4.907 2.056 1.00 0.00 O ATOM 552 CB GLN A 39 -10.214 -4.337 5.208 1.00 0.00 C ATOM 553 CG GLN A 39 -9.249 -4.202 6.375 1.00 0.00 C ATOM 554 CD GLN A 39 -9.933 -3.745 7.648 1.00 0.00 C ATOM 555 OE1 GLN A 39 -11.152 -3.570 7.683 1.00 0.00 O ATOM 556 NE2 GLN A 39 -9.152 -3.549 8.704 1.00 0.00 N ATOM 0 H GLN A 39 -8.454 -3.427 3.743 1.00 0.00 H new ATOM 0 HA GLN A 39 -9.162 -6.032 4.409 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -10.495 -3.342 4.863 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -11.125 -4.824 5.555 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.763 -5.161 6.552 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -8.465 -3.491 6.113 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -8.147 -3.706 8.631 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -9.557 -3.242 9.588 1.00 0.00 H new ATOM 565 N GLN A 40 -11.475 -6.608 3.447 1.00 0.00 N ATOM 566 CA GLN A 40 -12.577 -7.104 2.631 1.00 0.00 C ATOM 567 C GLN A 40 -13.388 -5.950 2.051 1.00 0.00 C ATOM 568 O GLN A 40 -13.746 -5.961 0.874 1.00 0.00 O ATOM 569 CB GLN A 40 -13.484 -8.016 3.460 1.00 0.00 C ATOM 570 CG GLN A 40 -14.092 -7.329 4.672 1.00 0.00 C ATOM 571 CD GLN A 40 -15.415 -6.658 4.360 1.00 0.00 C ATOM 572 OE1 GLN A 40 -16.125 -7.059 3.438 1.00 0.00 O ATOM 573 NE2 GLN A 40 -15.754 -5.631 5.131 1.00 0.00 N ATOM 0 H GLN A 40 -11.305 -7.145 4.298 1.00 0.00 H new ATOM 0 HA GLN A 40 -12.155 -7.677 1.806 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -14.286 -8.391 2.825 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -12.910 -8.881 3.793 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -14.239 -8.062 5.465 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -13.392 -6.585 5.052 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -15.135 -5.333 5.884 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -16.634 -5.141 4.970 1.00 0.00 H new ATOM 582 N GLU A 41 -13.676 -4.957 2.887 1.00 0.00 N ATOM 583 CA GLU A 41 -14.446 -3.797 2.457 1.00 0.00 C ATOM 584 C GLU A 41 -13.667 -2.975 1.434 1.00 0.00 C ATOM 585 O GLU A 41 -14.215 -2.549 0.417 1.00 0.00 O ATOM 586 CB GLU A 41 -14.809 -2.923 3.660 1.00 0.00 C ATOM 587 CG GLU A 41 -13.601 -2.379 4.403 1.00 0.00 C ATOM 588 CD GLU A 41 -13.925 -1.981 5.830 1.00 0.00 C ATOM 589 OE1 GLU A 41 -15.107 -1.692 6.111 1.00 0.00 O ATOM 590 OE2 GLU A 41 -12.997 -1.957 6.665 1.00 0.00 O ATOM 0 H GLU A 41 -13.388 -4.933 3.865 1.00 0.00 H new ATOM 0 HA GLU A 41 -15.362 -4.155 1.988 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -15.422 -2.088 3.320 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -15.418 -3.506 4.351 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -12.814 -3.133 4.410 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -13.210 -1.514 3.868 1.00 0.00 H new ATOM 597 N TYR A 42 -12.387 -2.755 1.712 1.00 0.00 N ATOM 598 CA TYR A 42 -11.532 -1.982 0.819 1.00 0.00 C ATOM 599 C TYR A 42 -11.004 -2.852 -0.318 1.00 0.00 C ATOM 600 O TYR A 42 -10.936 -4.076 -0.199 1.00 0.00 O ATOM 601 CB TYR A 42 -10.364 -1.374 1.597 1.00 0.00 C ATOM 602 CG TYR A 42 -10.795 -0.460 2.721 1.00 0.00 C ATOM 603 CD1 TYR A 42 -11.592 0.651 2.473 1.00 0.00 C ATOM 604 CD2 TYR A 42 -10.406 -0.707 4.032 1.00 0.00 C ATOM 605 CE1 TYR A 42 -11.988 1.489 3.497 1.00 0.00 C ATOM 606 CE2 TYR A 42 -10.798 0.125 5.062 1.00 0.00 C ATOM 607 CZ TYR A 42 -11.588 1.222 4.790 1.00 0.00 C ATOM 608 OH TYR A 42 -11.982 2.054 5.813 1.00 0.00 O ATOM 0 H TYR A 42 -11.918 -3.101 2.549 1.00 0.00 H new ATOM 0 HA TYR A 42 -12.130 -1.179 0.389 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -9.754 -2.179 2.008 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -9.731 -0.815 0.908 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -11.907 0.863 1.462 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -9.786 -1.565 4.249 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -12.607 2.348 3.287 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -10.487 -0.082 6.075 1.00 0.00 H new ATOM 0 HH TYR A 42 -11.617 1.726 6.661 1.00 0.00 H new ATOM 618 N PHE A 43 -10.630 -2.211 -1.420 1.00 0.00 N ATOM 619 CA PHE A 43 -10.107 -2.924 -2.579 1.00 0.00 C ATOM 620 C PHE A 43 -9.390 -1.968 -3.528 1.00 0.00 C ATOM 621 O PHE A 43 -9.696 -0.777 -3.575 1.00 0.00 O ATOM 622 CB PHE A 43 -11.240 -3.639 -3.318 1.00 0.00 C ATOM 623 CG PHE A 43 -12.183 -2.704 -4.020 1.00 0.00 C ATOM 624 CD1 PHE A 43 -11.788 -2.033 -5.166 1.00 0.00 C ATOM 625 CD2 PHE A 43 -13.463 -2.495 -3.533 1.00 0.00 C ATOM 626 CE1 PHE A 43 -12.653 -1.172 -5.815 1.00 0.00 C ATOM 627 CE2 PHE A 43 -14.333 -1.636 -4.178 1.00 0.00 C ATOM 628 CZ PHE A 43 -13.927 -0.972 -5.319 1.00 0.00 C ATOM 0 H PHE A 43 -10.679 -1.199 -1.535 1.00 0.00 H new ATOM 0 HA PHE A 43 -9.389 -3.664 -2.225 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -10.811 -4.325 -4.048 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -11.803 -4.243 -2.606 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -10.793 -2.184 -5.557 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -13.785 -3.009 -2.639 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -12.333 -0.656 -6.709 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -15.329 -1.484 -3.790 1.00 0.00 H new ATOM 0 HZ PHE A 43 -14.604 -0.298 -5.823 1.00 0.00 H new ATOM 638 N GLY A 44 -8.434 -2.500 -4.284 1.00 0.00 N ATOM 639 CA GLY A 44 -7.688 -1.681 -5.221 1.00 0.00 C ATOM 640 C GLY A 44 -6.314 -1.308 -4.699 1.00 0.00 C ATOM 641 O GLY A 44 -6.096 -1.261 -3.489 1.00 0.00 O ATOM 0 H GLY A 44 -8.163 -3.483 -4.264 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.582 -2.218 -6.164 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.252 -0.772 -5.433 1.00 0.00 H new ATOM 645 N GLU A 45 -5.387 -1.044 -5.614 1.00 0.00 N ATOM 646 CA GLU A 45 -4.027 -0.676 -5.238 1.00 0.00 C ATOM 647 C GLU A 45 -4.026 0.194 -3.984 1.00 0.00 C ATOM 648 O GLU A 45 -3.368 -0.126 -2.994 1.00 0.00 O ATOM 649 CB GLU A 45 -3.339 0.064 -6.387 1.00 0.00 C ATOM 650 CG GLU A 45 -1.838 0.212 -6.203 1.00 0.00 C ATOM 651 CD GLU A 45 -1.276 1.415 -6.936 1.00 0.00 C ATOM 652 OE1 GLU A 45 -1.925 2.481 -6.912 1.00 0.00 O ATOM 653 OE2 GLU A 45 -0.186 1.290 -7.533 1.00 0.00 O ATOM 0 H GLU A 45 -5.552 -1.078 -6.620 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.476 -1.592 -5.024 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.532 -0.469 -7.318 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -3.784 1.054 -6.488 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.613 0.301 -5.140 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -1.341 -0.690 -6.559 1.00 0.00 H new ATOM 660 N ARG A 46 -4.767 1.296 -4.035 1.00 0.00 N ATOM 661 CA ARG A 46 -4.850 2.214 -2.906 1.00 0.00 C ATOM 662 C ARG A 46 -6.087 1.925 -2.061 1.00 0.00 C ATOM 663 O ARG A 46 -7.169 2.452 -2.323 1.00 0.00 O ATOM 664 CB ARG A 46 -4.883 3.662 -3.399 1.00 0.00 C ATOM 665 CG ARG A 46 -3.671 4.050 -4.229 1.00 0.00 C ATOM 666 CD ARG A 46 -3.347 5.529 -4.085 1.00 0.00 C ATOM 667 NE ARG A 46 -2.509 6.015 -5.178 1.00 0.00 N ATOM 668 CZ ARG A 46 -2.982 6.347 -6.374 1.00 0.00 C ATOM 669 NH1 ARG A 46 -4.279 6.246 -6.630 1.00 0.00 N ATOM 670 NH2 ARG A 46 -2.156 6.782 -7.318 1.00 0.00 N ATOM 0 H ARG A 46 -5.319 1.575 -4.846 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.965 2.069 -2.286 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.784 3.814 -3.994 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.952 4.328 -2.539 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -2.811 3.456 -3.919 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -3.857 3.818 -5.278 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.274 6.102 -4.057 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -2.839 5.698 -3.136 1.00 0.00 H new ATOM 0 HE ARG A 46 -1.506 6.104 -5.014 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -4.917 5.913 -5.907 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.639 6.502 -7.550 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.158 6.861 -7.125 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -2.520 7.037 -8.236 1.00 0.00 H new ATOM 684 N CYS A 47 -5.920 1.084 -1.045 1.00 0.00 N ATOM 685 CA CYS A 47 -7.022 0.723 -0.162 1.00 0.00 C ATOM 686 C CYS A 47 -7.758 1.968 0.327 1.00 0.00 C ATOM 687 O CYS A 47 -7.168 2.839 0.965 1.00 0.00 O ATOM 688 CB CYS A 47 -6.504 -0.079 1.034 1.00 0.00 C ATOM 689 SG CYS A 47 -5.260 -1.338 0.601 1.00 0.00 S ATOM 0 H CYS A 47 -5.031 0.640 -0.813 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.721 0.108 -0.728 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.071 0.610 1.760 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -7.347 -0.569 1.522 1.00 0.00 H new ATOM 694 N GLY A 48 -9.050 2.043 0.023 1.00 0.00 N ATOM 695 CA GLY A 48 -9.845 3.184 0.439 1.00 0.00 C ATOM 696 C GLY A 48 -11.307 3.037 0.068 1.00 0.00 C ATOM 697 O GLY A 48 -12.187 3.202 0.912 1.00 0.00 O ATOM 0 H GLY A 48 -9.560 1.334 -0.504 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -9.758 3.310 1.518 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -9.446 4.088 -0.020 1.00 0.00 H new ATOM 701 N GLU A 49 -11.567 2.729 -1.199 1.00 0.00 N ATOM 702 CA GLU A 49 -12.934 2.564 -1.679 1.00 0.00 C ATOM 703 C GLU A 49 -13.483 1.193 -1.295 1.00 0.00 C ATOM 704 O GLU A 49 -12.787 0.182 -1.393 1.00 0.00 O ATOM 705 CB GLU A 49 -12.989 2.740 -3.198 1.00 0.00 C ATOM 706 CG GLU A 49 -12.967 4.193 -3.643 1.00 0.00 C ATOM 707 CD GLU A 49 -12.489 4.357 -5.073 1.00 0.00 C ATOM 708 OE1 GLU A 49 -13.080 3.725 -5.973 1.00 0.00 O ATOM 709 OE2 GLU A 49 -11.524 5.119 -5.292 1.00 0.00 O ATOM 0 H GLU A 49 -10.850 2.589 -1.911 1.00 0.00 H new ATOM 0 HA GLU A 49 -13.552 3.329 -1.209 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -12.144 2.218 -3.647 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -13.894 2.266 -3.578 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -13.968 4.614 -3.548 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -12.317 4.763 -2.979 1.00 0.00 H new ATOM 716 N LYS A 50 -14.738 1.166 -0.857 1.00 0.00 N ATOM 717 CA LYS A 50 -15.383 -0.079 -0.458 1.00 0.00 C ATOM 718 C LYS A 50 -16.835 -0.112 -0.924 1.00 0.00 C ATOM 719 O LYS A 50 -17.644 0.726 -0.527 1.00 0.00 O ATOM 720 CB LYS A 50 -15.320 -0.245 1.062 1.00 0.00 C ATOM 721 CG LYS A 50 -16.009 0.872 1.825 1.00 0.00 C ATOM 722 CD LYS A 50 -15.599 0.883 3.288 1.00 0.00 C ATOM 723 CE LYS A 50 -16.290 2.002 4.053 1.00 0.00 C ATOM 724 NZ LYS A 50 -17.717 1.682 4.335 1.00 0.00 N ATOM 0 H LYS A 50 -15.328 1.993 -0.770 1.00 0.00 H new ATOM 0 HA LYS A 50 -14.849 -0.904 -0.930 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -15.778 -1.196 1.334 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -14.276 -0.294 1.371 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -15.762 1.831 1.370 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -17.090 0.752 1.750 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -15.845 -0.076 3.743 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -14.518 1.003 3.363 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -15.765 2.178 4.992 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -16.232 2.926 3.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -18.153 2.469 4.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -18.224 1.539 3.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -17.772 0.815 4.906 1.00 0.00 H new TER 738 LYS A 50