USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 358 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 49 CYS SG : rot 157:sc= -0.577 USER MOD Set 1.2: A 51 HIS : no HD1:sc= -0.295 X(o=-4.9,f=-4.8) USER MOD Set 1.3: A 52 CYS SG : rot -45:sc= -1.02 USER MOD Set 1.4: A 74 HIS : no HD1:sc= -2.29! K(o=-4.9!,f=-7.3) USER MOD Set 1.5: A 77 CYS SG : rot 135:sc= -0.766 USER MOD Set 2.1: A 36 HIS : no HD1:sc= -0.902 K(o=-7.1,f=-9) USER MOD Set 2.2: A 66 CYS SG : rot 158:sc= -1.57! USER MOD Set 2.3: A 69 CYS SG : rot -35:sc= -1.76! USER MOD Set 2.4: A 85 CYS SG : rot 50:sc= -2.85 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -164:sc= -0.0247 (180deg=-0.213) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 THR OG1 : rot 158:sc= 0.731 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 GLN : amide:sc= -0.0364 K(o=-0.036,f=-1.6) USER MOD Single : A 67 GLN : amide:sc= -0.0966 X(o=-0.097,f=-0.097) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 78 HIS : no HD1:sc= -2.55 K(o=-2.6,f=-1.4!) USER MOD Single : A 82 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 35 0.395 -7.116 -7.980 1.00 0.00 N ATOM 60 CA GLY A 35 0.305 -6.223 -6.840 1.00 0.00 C ATOM 61 C GLY A 35 -0.317 -6.889 -5.629 1.00 0.00 C ATOM 62 O GLY A 35 -0.304 -8.115 -5.510 1.00 0.00 O ATOM 0 HA2 GLY A 35 1.302 -5.866 -6.582 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.286 -5.349 -7.113 1.00 0.00 H new ATOM 66 N HIS A 36 -0.864 -6.081 -4.726 1.00 0.00 N ATOM 67 CA HIS A 36 -1.493 -6.600 -3.516 1.00 0.00 C ATOM 68 C HIS A 36 -2.970 -6.895 -3.757 1.00 0.00 C ATOM 69 O HIS A 36 -3.499 -6.636 -4.838 1.00 0.00 O ATOM 70 CB HIS A 36 -1.340 -5.602 -2.368 1.00 0.00 C ATOM 71 CG HIS A 36 0.075 -5.430 -1.908 1.00 0.00 C ATOM 72 ND1 HIS A 36 0.538 -5.912 -0.702 1.00 0.00 N ATOM 73 CD2 HIS A 36 1.131 -4.827 -2.501 1.00 0.00 C ATOM 74 CE1 HIS A 36 1.817 -5.610 -0.572 1.00 0.00 C ATOM 75 NE2 HIS A 36 2.202 -4.952 -1.651 1.00 0.00 N ATOM 0 H HIS A 36 -0.884 -5.065 -4.809 1.00 0.00 H new ATOM 0 HA HIS A 36 -0.994 -7.531 -3.246 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -1.731 -4.635 -2.684 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -1.949 -5.932 -1.527 1.00 0.00 H new ATOM 0 HD2 HIS A 36 1.131 -4.338 -3.464 1.00 0.00 H new ATOM 0 HE1 HIS A 36 2.442 -5.859 0.273 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.142 -4.595 -1.824 1.00 0.00 H new ATOM 83 N LYS A 37 -3.633 -7.440 -2.742 1.00 0.00 N ATOM 84 CA LYS A 37 -5.049 -7.771 -2.841 1.00 0.00 C ATOM 85 C LYS A 37 -5.915 -6.572 -2.468 1.00 0.00 C ATOM 86 O LYS A 37 -6.678 -6.620 -1.503 1.00 0.00 O ATOM 87 CB LYS A 37 -5.382 -8.956 -1.932 1.00 0.00 C ATOM 88 CG LYS A 37 -4.930 -10.295 -2.489 1.00 0.00 C ATOM 89 CD LYS A 37 -5.694 -11.447 -1.858 1.00 0.00 C ATOM 90 CE LYS A 37 -5.316 -12.778 -2.490 1.00 0.00 C ATOM 91 NZ LYS A 37 -6.116 -13.058 -3.715 1.00 0.00 N ATOM 0 H LYS A 37 -3.211 -7.662 -1.840 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.261 -8.043 -3.875 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.915 -8.800 -0.960 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.459 -8.985 -1.767 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.076 -10.309 -3.569 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -3.863 -10.423 -2.310 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.488 -11.479 -0.788 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.765 -11.280 -1.971 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -4.256 -12.772 -2.742 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -5.467 -13.579 -1.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -5.828 -13.974 -4.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.126 -13.089 -3.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.953 -12.307 -4.416 1.00 0.00 H new ATOM 105 N PHE A 38 -5.793 -5.497 -3.240 1.00 0.00 N ATOM 106 CA PHE A 38 -6.565 -4.285 -2.991 1.00 0.00 C ATOM 107 C PHE A 38 -8.053 -4.529 -3.229 1.00 0.00 C ATOM 108 O PHE A 38 -8.436 -5.474 -3.920 1.00 0.00 O ATOM 109 CB PHE A 38 -6.074 -3.148 -3.889 1.00 0.00 C ATOM 110 CG PHE A 38 -4.716 -2.630 -3.510 1.00 0.00 C ATOM 111 CD1 PHE A 38 -4.581 -1.632 -2.558 1.00 0.00 C ATOM 112 CD2 PHE A 38 -3.574 -3.140 -4.107 1.00 0.00 C ATOM 113 CE1 PHE A 38 -3.332 -1.153 -2.207 1.00 0.00 C ATOM 114 CE2 PHE A 38 -2.323 -2.666 -3.760 1.00 0.00 C ATOM 115 CZ PHE A 38 -2.202 -1.670 -2.810 1.00 0.00 C ATOM 0 H PHE A 38 -5.167 -5.441 -4.043 1.00 0.00 H new ATOM 0 HA PHE A 38 -6.423 -4.002 -1.948 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.046 -3.497 -4.921 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.791 -2.328 -3.849 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -5.462 -1.223 -2.085 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -3.663 -3.917 -4.852 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -3.240 -0.376 -1.463 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.441 -3.074 -4.231 1.00 0.00 H new ATOM 0 HZ PHE A 38 -1.225 -1.296 -2.539 1.00 0.00 H new ATOM 125 N THR A 39 -8.887 -3.671 -2.652 1.00 0.00 N ATOM 126 CA THR A 39 -10.332 -3.793 -2.798 1.00 0.00 C ATOM 127 C THR A 39 -11.026 -2.462 -2.531 1.00 0.00 C ATOM 128 O THR A 39 -10.942 -1.917 -1.431 1.00 0.00 O ATOM 129 CB THR A 39 -10.906 -4.859 -1.846 1.00 0.00 C ATOM 130 OG1 THR A 39 -12.336 -4.792 -1.840 1.00 0.00 O ATOM 131 CG2 THR A 39 -10.378 -4.661 -0.432 1.00 0.00 C ATOM 0 H THR A 39 -8.586 -2.883 -2.078 1.00 0.00 H new ATOM 0 HA THR A 39 -10.520 -4.098 -3.827 1.00 0.00 H new ATOM 0 HB THR A 39 -10.591 -5.840 -2.202 1.00 0.00 H new ATOM 0 HG1 THR A 39 -12.693 -5.474 -1.233 1.00 0.00 H new ATOM 0 HG21 THR A 39 -10.797 -5.425 0.223 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.291 -4.741 -0.435 1.00 0.00 H new ATOM 0 HG23 THR A 39 -10.668 -3.674 -0.070 1.00 0.00 H new ATOM 139 N ALA A 40 -11.714 -1.945 -3.544 1.00 0.00 N ATOM 140 CA ALA A 40 -12.425 -0.679 -3.417 1.00 0.00 C ATOM 141 C ALA A 40 -13.316 -0.672 -2.180 1.00 0.00 C ATOM 142 O ALA A 40 -14.185 -1.530 -2.024 1.00 0.00 O ATOM 143 CB ALA A 40 -13.251 -0.410 -4.666 1.00 0.00 C ATOM 0 H ALA A 40 -11.794 -2.384 -4.461 1.00 0.00 H new ATOM 0 HA ALA A 40 -11.686 0.115 -3.305 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -13.777 0.539 -4.557 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -12.593 -0.363 -5.534 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -13.976 -1.213 -4.803 1.00 0.00 H new ATOM 149 N ARG A 41 -13.094 0.301 -1.302 1.00 0.00 N ATOM 150 CA ARG A 41 -13.876 0.418 -0.077 1.00 0.00 C ATOM 151 C ARG A 41 -14.014 1.879 0.342 1.00 0.00 C ATOM 152 O ARG A 41 -13.019 2.566 0.573 1.00 0.00 O ATOM 153 CB ARG A 41 -13.223 -0.387 1.048 1.00 0.00 C ATOM 154 CG ARG A 41 -11.849 0.126 1.447 1.00 0.00 C ATOM 155 CD ARG A 41 -11.210 -0.758 2.506 1.00 0.00 C ATOM 156 NE ARG A 41 -11.763 -0.507 3.835 1.00 0.00 N ATOM 157 CZ ARG A 41 -11.208 -0.951 4.957 1.00 0.00 C ATOM 158 NH1 ARG A 41 -10.092 -1.664 4.912 1.00 0.00 N ATOM 159 NH2 ARG A 41 -11.771 -0.681 6.128 1.00 0.00 N ATOM 0 H ARG A 41 -12.379 1.020 -1.416 1.00 0.00 H new ATOM 0 HA ARG A 41 -14.871 0.018 -0.271 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -13.875 -0.370 1.921 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -13.136 -1.428 0.735 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -11.205 0.166 0.568 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -11.936 1.144 1.826 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -11.360 -1.805 2.243 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -10.134 -0.584 2.522 1.00 0.00 H new ATOM 0 HE ARG A 41 -12.622 0.039 3.905 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -9.656 -1.873 4.014 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -9.668 -2.003 5.776 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -12.630 -0.132 6.166 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -11.345 -1.022 6.990 1.00 0.00 H new ATOM 173 N PHE A 42 -15.254 2.347 0.438 1.00 0.00 N ATOM 174 CA PHE A 42 -15.523 3.726 0.828 1.00 0.00 C ATOM 175 C PHE A 42 -14.820 4.067 2.139 1.00 0.00 C ATOM 176 O PHE A 42 -15.049 3.427 3.165 1.00 0.00 O ATOM 177 CB PHE A 42 -17.029 3.954 0.970 1.00 0.00 C ATOM 178 CG PHE A 42 -17.816 3.521 -0.234 1.00 0.00 C ATOM 179 CD1 PHE A 42 -17.888 4.328 -1.358 1.00 0.00 C ATOM 180 CD2 PHE A 42 -18.484 2.307 -0.241 1.00 0.00 C ATOM 181 CE1 PHE A 42 -18.613 3.932 -2.466 1.00 0.00 C ATOM 182 CE2 PHE A 42 -19.210 1.906 -1.347 1.00 0.00 C ATOM 183 CZ PHE A 42 -19.274 2.720 -2.461 1.00 0.00 C ATOM 0 H PHE A 42 -16.089 1.791 0.251 1.00 0.00 H new ATOM 0 HA PHE A 42 -15.136 4.380 0.047 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -17.390 3.412 1.844 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -17.213 5.013 1.153 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -17.372 5.277 -1.368 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -18.437 1.667 0.627 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -18.662 4.571 -3.336 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -19.726 0.958 -1.340 1.00 0.00 H new ATOM 0 HZ PHE A 42 -19.840 2.409 -3.327 1.00 0.00 H new ATOM 193 N PHE A 43 -13.962 5.081 2.096 1.00 0.00 N ATOM 194 CA PHE A 43 -13.223 5.508 3.279 1.00 0.00 C ATOM 195 C PHE A 43 -13.851 6.756 3.891 1.00 0.00 C ATOM 196 O PHE A 43 -14.204 7.700 3.183 1.00 0.00 O ATOM 197 CB PHE A 43 -11.761 5.782 2.922 1.00 0.00 C ATOM 198 CG PHE A 43 -10.865 4.590 3.106 1.00 0.00 C ATOM 199 CD1 PHE A 43 -10.871 3.880 4.295 1.00 0.00 C ATOM 200 CD2 PHE A 43 -10.018 4.181 2.089 1.00 0.00 C ATOM 201 CE1 PHE A 43 -10.048 2.782 4.467 1.00 0.00 C ATOM 202 CE2 PHE A 43 -9.193 3.084 2.255 1.00 0.00 C ATOM 203 CZ PHE A 43 -9.208 2.385 3.446 1.00 0.00 C ATOM 0 H PHE A 43 -13.761 5.622 1.255 1.00 0.00 H new ATOM 0 HA PHE A 43 -13.266 4.704 4.013 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -11.704 6.112 1.885 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -11.392 6.602 3.538 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -11.526 4.187 5.097 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -10.002 4.725 1.156 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -10.062 2.236 5.399 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -8.538 2.774 1.454 1.00 0.00 H new ATOM 0 HZ PHE A 43 -8.563 1.529 3.578 1.00 0.00 H new ATOM 213 N LYS A 44 -13.990 6.754 5.213 1.00 0.00 N ATOM 214 CA LYS A 44 -14.575 7.885 5.923 1.00 0.00 C ATOM 215 C LYS A 44 -13.488 8.773 6.522 1.00 0.00 C ATOM 216 O LYS A 44 -13.588 9.999 6.487 1.00 0.00 O ATOM 217 CB LYS A 44 -15.510 7.391 7.029 1.00 0.00 C ATOM 218 CG LYS A 44 -16.637 6.507 6.523 1.00 0.00 C ATOM 219 CD LYS A 44 -17.778 7.330 5.951 1.00 0.00 C ATOM 220 CE LYS A 44 -18.592 7.994 7.052 1.00 0.00 C ATOM 221 NZ LYS A 44 -19.381 7.001 7.834 1.00 0.00 N ATOM 0 H LYS A 44 -13.705 5.981 5.814 1.00 0.00 H new ATOM 0 HA LYS A 44 -15.148 8.474 5.207 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -14.927 6.837 7.765 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -15.938 8.252 7.543 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -16.255 5.832 5.757 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -17.008 5.887 7.339 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -17.379 8.092 5.282 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -18.426 6.689 5.353 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -17.924 8.535 7.722 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -19.266 8.729 6.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -20.115 7.494 8.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -19.830 6.325 7.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -18.750 6.490 8.483 1.00 0.00 H new ATOM 235 N GLN A 45 -12.451 8.145 7.067 1.00 0.00 N ATOM 236 CA GLN A 45 -11.346 8.880 7.672 1.00 0.00 C ATOM 237 C GLN A 45 -10.205 9.063 6.677 1.00 0.00 C ATOM 238 O GLN A 45 -10.108 8.360 5.670 1.00 0.00 O ATOM 239 CB GLN A 45 -10.841 8.149 8.917 1.00 0.00 C ATOM 240 CG GLN A 45 -11.561 8.551 10.193 1.00 0.00 C ATOM 241 CD GLN A 45 -11.192 7.674 11.373 1.00 0.00 C ATOM 242 OE1 GLN A 45 -10.076 7.744 11.889 1.00 0.00 O ATOM 243 NE2 GLN A 45 -12.130 6.841 11.808 1.00 0.00 N ATOM 0 H GLN A 45 -12.353 7.130 7.102 1.00 0.00 H new ATOM 0 HA GLN A 45 -11.713 9.865 7.961 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -10.955 7.075 8.769 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -9.775 8.343 9.035 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -11.323 9.588 10.428 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -12.637 8.500 10.030 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -13.041 6.816 11.351 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -11.939 6.226 12.599 1.00 0.00 H new ATOM 252 N PRO A 46 -9.320 10.029 6.962 1.00 0.00 N ATOM 253 CA PRO A 46 -8.169 10.327 6.104 1.00 0.00 C ATOM 254 C PRO A 46 -7.120 9.221 6.136 1.00 0.00 C ATOM 255 O PRO A 46 -6.152 9.290 6.895 1.00 0.00 O ATOM 256 CB PRO A 46 -7.605 11.618 6.703 1.00 0.00 C ATOM 257 CG PRO A 46 -8.037 11.595 8.128 1.00 0.00 C ATOM 258 CD PRO A 46 -9.374 10.905 8.144 1.00 0.00 C ATOM 0 HA PRO A 46 -8.454 10.417 5.056 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -6.519 11.652 6.619 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.992 12.496 6.186 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.315 11.061 8.746 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.115 12.606 8.529 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -9.521 10.334 9.061 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -10.195 11.619 8.078 1.00 0.00 H new ATOM 266 N THR A 47 -7.317 8.200 5.308 1.00 0.00 N ATOM 267 CA THR A 47 -6.389 7.079 5.243 1.00 0.00 C ATOM 268 C THR A 47 -4.986 7.547 4.874 1.00 0.00 C ATOM 269 O THR A 47 -4.819 8.495 4.106 1.00 0.00 O ATOM 270 CB THR A 47 -6.851 6.025 4.218 1.00 0.00 C ATOM 271 OG1 THR A 47 -8.200 5.632 4.495 1.00 0.00 O ATOM 272 CG2 THR A 47 -5.945 4.804 4.252 1.00 0.00 C ATOM 0 H THR A 47 -8.112 8.127 4.673 1.00 0.00 H new ATOM 0 HA THR A 47 -6.370 6.627 6.235 1.00 0.00 H new ATOM 0 HB THR A 47 -6.799 6.469 3.224 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.604 5.256 3.685 1.00 0.00 H new ATOM 0 HG21 THR A 47 -6.291 4.074 3.520 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.924 5.102 4.013 1.00 0.00 H new ATOM 0 HG23 THR A 47 -5.970 4.360 5.247 1.00 0.00 H new ATOM 280 N PHE A 48 -3.979 6.878 5.426 1.00 0.00 N ATOM 281 CA PHE A 48 -2.589 7.227 5.156 1.00 0.00 C ATOM 282 C PHE A 48 -2.012 6.344 4.052 1.00 0.00 C ATOM 283 O PHE A 48 -2.197 5.127 4.054 1.00 0.00 O ATOM 284 CB PHE A 48 -1.750 7.088 6.427 1.00 0.00 C ATOM 285 CG PHE A 48 -0.280 7.297 6.200 1.00 0.00 C ATOM 286 CD1 PHE A 48 0.205 8.535 5.810 1.00 0.00 C ATOM 287 CD2 PHE A 48 0.617 6.256 6.379 1.00 0.00 C ATOM 288 CE1 PHE A 48 1.557 8.729 5.600 1.00 0.00 C ATOM 289 CE2 PHE A 48 1.971 6.445 6.171 1.00 0.00 C ATOM 290 CZ PHE A 48 2.441 7.684 5.782 1.00 0.00 C ATOM 0 H PHE A 48 -4.100 6.091 6.063 1.00 0.00 H new ATOM 0 HA PHE A 48 -2.559 8.264 4.821 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -2.102 7.808 7.166 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -1.907 6.096 6.850 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -0.481 9.357 5.669 1.00 0.00 H new ATOM 0 HD2 PHE A 48 0.254 5.286 6.685 1.00 0.00 H new ATOM 0 HE1 PHE A 48 1.922 9.698 5.294 1.00 0.00 H new ATOM 0 HE2 PHE A 48 2.660 5.625 6.312 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.498 7.835 5.620 1.00 0.00 H new ATOM 300 N CYS A 49 -1.312 6.967 3.110 1.00 0.00 N ATOM 301 CA CYS A 49 -0.708 6.241 2.000 1.00 0.00 C ATOM 302 C CYS A 49 0.672 5.713 2.382 1.00 0.00 C ATOM 303 O CYS A 49 1.609 6.485 2.584 1.00 0.00 O ATOM 304 CB CYS A 49 -0.598 7.146 0.771 1.00 0.00 C ATOM 305 SG CYS A 49 0.010 6.300 -0.723 1.00 0.00 S ATOM 0 H CYS A 49 -1.149 7.974 3.094 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.349 5.392 1.762 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.578 7.574 0.560 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.070 7.976 1.003 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.380 6.951 -1.779 1.00 0.00 H new ATOM 310 N SER A 50 0.788 4.393 2.479 1.00 0.00 N ATOM 311 CA SER A 50 2.052 3.761 2.840 1.00 0.00 C ATOM 312 C SER A 50 2.983 3.681 1.634 1.00 0.00 C ATOM 313 O SER A 50 3.701 2.696 1.453 1.00 0.00 O ATOM 314 CB SER A 50 1.804 2.360 3.401 1.00 0.00 C ATOM 315 OG SER A 50 1.129 2.421 4.646 1.00 0.00 O ATOM 0 H SER A 50 0.022 3.740 2.313 1.00 0.00 H new ATOM 0 HA SER A 50 2.530 4.372 3.606 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.213 1.780 2.692 1.00 0.00 H new ATOM 0 HB3 SER A 50 2.754 1.841 3.524 1.00 0.00 H new ATOM 0 HG SER A 50 0.981 1.513 4.983 1.00 0.00 H new ATOM 321 N HIS A 51 2.966 4.724 0.810 1.00 0.00 N ATOM 322 CA HIS A 51 3.808 4.773 -0.380 1.00 0.00 C ATOM 323 C HIS A 51 4.483 6.135 -0.512 1.00 0.00 C ATOM 324 O HIS A 51 5.705 6.225 -0.633 1.00 0.00 O ATOM 325 CB HIS A 51 2.980 4.477 -1.630 1.00 0.00 C ATOM 326 CG HIS A 51 3.741 4.651 -2.908 1.00 0.00 C ATOM 327 ND1 HIS A 51 4.349 3.605 -3.570 1.00 0.00 N ATOM 328 CD2 HIS A 51 3.991 5.757 -3.647 1.00 0.00 C ATOM 329 CE1 HIS A 51 4.940 4.060 -4.660 1.00 0.00 C ATOM 330 NE2 HIS A 51 4.738 5.364 -4.730 1.00 0.00 N ATOM 0 H HIS A 51 2.378 5.547 0.945 1.00 0.00 H new ATOM 0 HA HIS A 51 4.582 4.012 -0.279 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.607 3.454 -1.575 1.00 0.00 H new ATOM 0 HB3 HIS A 51 2.110 5.133 -1.643 1.00 0.00 H new ATOM 0 HD2 HIS A 51 3.664 6.762 -3.426 1.00 0.00 H new ATOM 0 HE1 HIS A 51 5.494 3.467 -5.373 1.00 0.00 H new ATOM 0 HE2 HIS A 51 5.081 5.979 -5.468 1.00 0.00 H new ATOM 338 N CYS A 52 3.679 7.193 -0.489 1.00 0.00 N ATOM 339 CA CYS A 52 4.197 8.550 -0.607 1.00 0.00 C ATOM 340 C CYS A 52 3.943 9.343 0.672 1.00 0.00 C ATOM 341 O CYS A 52 3.799 10.566 0.640 1.00 0.00 O ATOM 342 CB CYS A 52 3.552 9.262 -1.798 1.00 0.00 C ATOM 343 SG CYS A 52 1.732 9.315 -1.736 1.00 0.00 S ATOM 0 H CYS A 52 2.665 7.136 -0.390 1.00 0.00 H new ATOM 0 HA CYS A 52 5.273 8.489 -0.768 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.933 10.282 -1.848 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.859 8.762 -2.716 1.00 0.00 H new ATOM 0 HG CYS A 52 1.275 8.146 -1.399 1.00 0.00 H new ATOM 348 N THR A 53 3.889 8.638 1.798 1.00 0.00 N ATOM 349 CA THR A 53 3.651 9.274 3.087 1.00 0.00 C ATOM 350 C THR A 53 2.712 10.466 2.947 1.00 0.00 C ATOM 351 O THR A 53 3.032 11.575 3.376 1.00 0.00 O ATOM 352 CB THR A 53 4.968 9.746 3.732 1.00 0.00 C ATOM 353 OG1 THR A 53 5.902 8.661 3.788 1.00 0.00 O ATOM 354 CG2 THR A 53 4.722 10.283 5.134 1.00 0.00 C ATOM 0 H THR A 53 4.007 7.626 1.843 1.00 0.00 H new ATOM 0 HA THR A 53 3.189 8.524 3.729 1.00 0.00 H new ATOM 0 HB THR A 53 5.380 10.549 3.120 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.737 8.969 4.198 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.666 10.610 5.569 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.033 11.127 5.085 1.00 0.00 H new ATOM 0 HG23 THR A 53 4.290 9.497 5.754 1.00 0.00 H new ATOM 362 N ASP A 54 1.551 10.231 2.346 1.00 0.00 N ATOM 363 CA ASP A 54 0.563 11.286 2.151 1.00 0.00 C ATOM 364 C ASP A 54 -0.774 10.901 2.777 1.00 0.00 C ATOM 365 O ASP A 54 -0.909 9.829 3.368 1.00 0.00 O ATOM 366 CB ASP A 54 0.378 11.573 0.660 1.00 0.00 C ATOM 367 CG ASP A 54 1.330 12.638 0.153 1.00 0.00 C ATOM 368 OD1 ASP A 54 2.375 12.857 0.801 1.00 0.00 O ATOM 369 OD2 ASP A 54 1.030 13.253 -0.891 1.00 0.00 O ATOM 0 H ASP A 54 1.271 9.319 1.985 1.00 0.00 H new ATOM 0 HA ASP A 54 0.929 12.187 2.643 1.00 0.00 H new ATOM 0 HB2 ASP A 54 0.531 10.654 0.094 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -0.649 11.891 0.479 1.00 0.00 H new ATOM 374 N PHE A 55 -1.759 11.783 2.645 1.00 0.00 N ATOM 375 CA PHE A 55 -3.085 11.536 3.199 1.00 0.00 C ATOM 376 C PHE A 55 -4.133 11.466 2.092 1.00 0.00 C ATOM 377 O PHE A 55 -4.212 12.352 1.241 1.00 0.00 O ATOM 378 CB PHE A 55 -3.456 12.634 4.199 1.00 0.00 C ATOM 379 CG PHE A 55 -3.886 13.917 3.547 1.00 0.00 C ATOM 380 CD1 PHE A 55 -2.984 14.677 2.820 1.00 0.00 C ATOM 381 CD2 PHE A 55 -5.193 14.363 3.661 1.00 0.00 C ATOM 382 CE1 PHE A 55 -3.378 15.859 2.220 1.00 0.00 C ATOM 383 CE2 PHE A 55 -5.593 15.544 3.063 1.00 0.00 C ATOM 384 CZ PHE A 55 -4.684 16.292 2.341 1.00 0.00 C ATOM 0 H PHE A 55 -1.664 12.675 2.159 1.00 0.00 H new ATOM 0 HA PHE A 55 -3.062 10.576 3.715 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -4.261 12.274 4.840 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -2.599 12.832 4.843 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -1.962 14.343 2.721 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -5.908 13.781 4.224 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -2.665 16.443 1.657 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -6.615 15.881 3.160 1.00 0.00 H new ATOM 0 HZ PHE A 55 -4.994 17.214 1.872 1.00 0.00 H new ATOM 394 N ILE A 56 -4.935 10.407 2.111 1.00 0.00 N ATOM 395 CA ILE A 56 -5.978 10.221 1.110 1.00 0.00 C ATOM 396 C ILE A 56 -7.271 10.913 1.528 1.00 0.00 C ATOM 397 O ILE A 56 -8.169 10.286 2.090 1.00 0.00 O ATOM 398 CB ILE A 56 -6.264 8.727 0.867 1.00 0.00 C ATOM 399 CG1 ILE A 56 -5.000 8.015 0.382 1.00 0.00 C ATOM 400 CG2 ILE A 56 -7.392 8.562 -0.141 1.00 0.00 C ATOM 401 CD1 ILE A 56 -4.930 6.561 0.791 1.00 0.00 C ATOM 0 H ILE A 56 -4.883 9.665 2.809 1.00 0.00 H new ATOM 0 HA ILE A 56 -5.612 10.668 0.186 1.00 0.00 H new ATOM 0 HB ILE A 56 -6.574 8.273 1.808 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -4.950 8.081 -0.705 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -4.126 8.536 0.773 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -7.583 7.501 -0.303 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -8.294 9.039 0.241 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -7.108 9.028 -1.085 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -4.008 6.121 0.413 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.948 6.488 1.878 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -5.784 6.025 0.377 1.00 0.00 H new ATOM 509 N GLY A 63 -9.195 5.462 -1.235 1.00 0.00 N ATOM 510 CA GLY A 63 -7.977 4.682 -1.116 1.00 0.00 C ATOM 511 C GLY A 63 -8.238 3.189 -1.156 1.00 0.00 C ATOM 512 O GLY A 63 -9.361 2.741 -0.922 1.00 0.00 O ATOM 0 HA2 GLY A 63 -7.297 4.951 -1.924 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -7.477 4.935 -0.181 1.00 0.00 H new ATOM 516 N LEU A 64 -7.199 2.417 -1.454 1.00 0.00 N ATOM 517 CA LEU A 64 -7.321 0.965 -1.525 1.00 0.00 C ATOM 518 C LEU A 64 -6.445 0.292 -0.473 1.00 0.00 C ATOM 519 O LEU A 64 -5.222 0.436 -0.486 1.00 0.00 O ATOM 520 CB LEU A 64 -6.935 0.468 -2.919 1.00 0.00 C ATOM 521 CG LEU A 64 -7.622 1.166 -4.094 1.00 0.00 C ATOM 522 CD1 LEU A 64 -6.936 0.807 -5.403 1.00 0.00 C ATOM 523 CD2 LEU A 64 -9.097 0.797 -4.144 1.00 0.00 C ATOM 0 H LEU A 64 -6.263 2.772 -1.650 1.00 0.00 H new ATOM 0 HA LEU A 64 -8.360 0.703 -1.327 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -5.857 0.578 -3.037 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -7.155 -0.598 -2.977 1.00 0.00 H new ATOM 0 HG LEU A 64 -7.542 2.243 -3.949 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -7.438 1.313 -6.228 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -5.893 1.122 -5.366 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -6.984 -0.271 -5.555 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -9.570 1.302 -4.986 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -9.198 -0.282 -4.265 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -9.581 1.105 -3.217 1.00 0.00 H new ATOM 535 N GLN A 65 -7.078 -0.442 0.436 1.00 0.00 N ATOM 536 CA GLN A 65 -6.355 -1.138 1.494 1.00 0.00 C ATOM 537 C GLN A 65 -6.193 -2.617 1.161 1.00 0.00 C ATOM 538 O GLN A 65 -7.127 -3.263 0.683 1.00 0.00 O ATOM 539 CB GLN A 65 -7.086 -0.980 2.829 1.00 0.00 C ATOM 540 CG GLN A 65 -6.240 -1.359 4.034 1.00 0.00 C ATOM 541 CD GLN A 65 -6.621 -0.585 5.280 1.00 0.00 C ATOM 542 OE1 GLN A 65 -7.686 0.030 5.342 1.00 0.00 O ATOM 543 NE2 GLN A 65 -5.750 -0.611 6.283 1.00 0.00 N ATOM 0 H GLN A 65 -8.090 -0.570 0.461 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.363 -0.693 1.576 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -7.412 0.055 2.935 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -7.984 -1.597 2.817 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -6.347 -2.426 4.227 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -5.189 -1.180 3.806 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -4.879 -1.134 6.189 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -5.952 -0.108 7.147 1.00 0.00 H new ATOM 552 N CYS A 66 -5.003 -3.149 1.416 1.00 0.00 N ATOM 553 CA CYS A 66 -4.717 -4.553 1.143 1.00 0.00 C ATOM 554 C CYS A 66 -5.280 -5.447 2.244 1.00 0.00 C ATOM 555 O CYS A 66 -5.123 -5.160 3.430 1.00 0.00 O ATOM 556 CB CYS A 66 -3.208 -4.772 1.015 1.00 0.00 C ATOM 557 SG CYS A 66 -2.712 -6.525 0.984 1.00 0.00 S ATOM 0 H CYS A 66 -4.220 -2.629 1.812 1.00 0.00 H new ATOM 0 HA CYS A 66 -5.198 -4.819 0.202 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -2.858 -4.290 0.102 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -2.708 -4.278 1.848 1.00 0.00 H new ATOM 0 HG CYS A 66 -1.547 -6.636 0.418 1.00 0.00 H new ATOM 562 N GLN A 67 -5.937 -6.530 1.841 1.00 0.00 N ATOM 563 CA GLN A 67 -6.523 -7.465 2.794 1.00 0.00 C ATOM 564 C GLN A 67 -5.512 -8.530 3.204 1.00 0.00 C ATOM 565 O GLN A 67 -5.876 -9.673 3.482 1.00 0.00 O ATOM 566 CB GLN A 67 -7.764 -8.128 2.192 1.00 0.00 C ATOM 567 CG GLN A 67 -8.794 -7.136 1.676 1.00 0.00 C ATOM 568 CD GLN A 67 -10.201 -7.699 1.683 1.00 0.00 C ATOM 569 OE1 GLN A 67 -10.494 -8.677 0.994 1.00 0.00 O ATOM 570 NE2 GLN A 67 -11.082 -7.084 2.463 1.00 0.00 N ATOM 0 H GLN A 67 -6.077 -6.781 0.862 1.00 0.00 H new ATOM 0 HA GLN A 67 -6.813 -6.905 3.683 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -7.457 -8.779 1.373 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -8.229 -8.762 2.947 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -8.764 -6.235 2.289 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -8.530 -6.839 0.661 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -10.796 -6.277 3.017 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -12.044 -7.419 2.508 1.00 0.00 H new ATOM 579 N VAL A 68 -4.239 -8.148 3.240 1.00 0.00 N ATOM 580 CA VAL A 68 -3.175 -9.071 3.618 1.00 0.00 C ATOM 581 C VAL A 68 -2.204 -8.419 4.596 1.00 0.00 C ATOM 582 O VAL A 68 -2.027 -8.890 5.719 1.00 0.00 O ATOM 583 CB VAL A 68 -2.392 -9.560 2.384 1.00 0.00 C ATOM 584 CG1 VAL A 68 -1.391 -10.634 2.778 1.00 0.00 C ATOM 585 CG2 VAL A 68 -3.347 -10.074 1.318 1.00 0.00 C ATOM 0 H VAL A 68 -3.920 -7.206 3.012 1.00 0.00 H new ATOM 0 HA VAL A 68 -3.652 -9.925 4.099 1.00 0.00 H new ATOM 0 HB VAL A 68 -1.839 -8.718 1.968 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -0.848 -10.967 1.894 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -0.687 -10.227 3.504 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -1.919 -11.479 3.219 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -2.778 -10.415 0.453 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -3.929 -10.904 1.720 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -4.020 -9.272 1.015 1.00 0.00 H new ATOM 595 N CYS A 69 -1.577 -7.331 4.162 1.00 0.00 N ATOM 596 CA CYS A 69 -0.623 -6.612 4.998 1.00 0.00 C ATOM 597 C CYS A 69 -1.147 -5.223 5.351 1.00 0.00 C ATOM 598 O CYS A 69 -0.373 -4.311 5.641 1.00 0.00 O ATOM 599 CB CYS A 69 0.725 -6.494 4.285 1.00 0.00 C ATOM 600 SG CYS A 69 0.619 -5.795 2.605 1.00 0.00 S ATOM 0 H CYS A 69 -1.713 -6.927 3.235 1.00 0.00 H new ATOM 0 HA CYS A 69 -0.490 -7.176 5.921 1.00 0.00 H new ATOM 0 HB2 CYS A 69 1.388 -5.871 4.885 1.00 0.00 H new ATOM 0 HB3 CYS A 69 1.181 -7.482 4.228 1.00 0.00 H new ATOM 0 HG CYS A 69 -0.489 -6.180 2.044 1.00 0.00 H new ATOM 605 N SER A 70 -2.468 -5.071 5.325 1.00 0.00 N ATOM 606 CA SER A 70 -3.096 -3.793 5.639 1.00 0.00 C ATOM 607 C SER A 70 -2.370 -2.646 4.944 1.00 0.00 C ATOM 608 O SER A 70 -2.348 -1.519 5.440 1.00 0.00 O ATOM 609 CB SER A 70 -3.107 -3.564 7.151 1.00 0.00 C ATOM 610 OG SER A 70 -3.761 -4.626 7.823 1.00 0.00 O ATOM 0 H SER A 70 -3.123 -5.817 5.090 1.00 0.00 H new ATOM 0 HA SER A 70 -4.123 -3.822 5.276 1.00 0.00 H new ATOM 0 HB2 SER A 70 -2.084 -3.474 7.516 1.00 0.00 H new ATOM 0 HB3 SER A 70 -3.609 -2.623 7.376 1.00 0.00 H new ATOM 0 HG SER A 70 -3.753 -4.457 8.788 1.00 0.00 H new ATOM 616 N PHE A 71 -1.775 -2.940 3.793 1.00 0.00 N ATOM 617 CA PHE A 71 -1.046 -1.935 3.029 1.00 0.00 C ATOM 618 C PHE A 71 -1.997 -1.121 2.155 1.00 0.00 C ATOM 619 O PHE A 71 -2.435 -1.581 1.100 1.00 0.00 O ATOM 620 CB PHE A 71 0.022 -2.600 2.159 1.00 0.00 C ATOM 621 CG PHE A 71 0.901 -1.620 1.435 1.00 0.00 C ATOM 622 CD1 PHE A 71 2.026 -1.094 2.050 1.00 0.00 C ATOM 623 CD2 PHE A 71 0.603 -1.225 0.141 1.00 0.00 C ATOM 624 CE1 PHE A 71 2.836 -0.191 1.386 1.00 0.00 C ATOM 625 CE2 PHE A 71 1.409 -0.324 -0.527 1.00 0.00 C ATOM 626 CZ PHE A 71 2.528 0.193 0.096 1.00 0.00 C ATOM 0 H PHE A 71 -1.783 -3.867 3.368 1.00 0.00 H new ATOM 0 HA PHE A 71 -0.561 -1.260 3.734 1.00 0.00 H new ATOM 0 HB2 PHE A 71 0.644 -3.239 2.786 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -0.466 -3.246 1.429 1.00 0.00 H new ATOM 0 HD1 PHE A 71 2.273 -1.392 3.058 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -0.270 -1.627 -0.351 1.00 0.00 H new ATOM 0 HE1 PHE A 71 3.709 0.214 1.876 1.00 0.00 H new ATOM 0 HE2 PHE A 71 1.165 -0.024 -1.535 1.00 0.00 H new ATOM 0 HZ PHE A 71 3.161 0.896 -0.425 1.00 0.00 H new ATOM 636 N VAL A 72 -2.311 0.091 2.601 1.00 0.00 N ATOM 637 CA VAL A 72 -3.209 0.969 1.861 1.00 0.00 C ATOM 638 C VAL A 72 -2.441 2.108 1.200 1.00 0.00 C ATOM 639 O VAL A 72 -1.563 2.718 1.812 1.00 0.00 O ATOM 640 CB VAL A 72 -4.296 1.561 2.776 1.00 0.00 C ATOM 641 CG1 VAL A 72 -3.666 2.257 3.973 1.00 0.00 C ATOM 642 CG2 VAL A 72 -5.183 2.521 1.998 1.00 0.00 C ATOM 0 H VAL A 72 -1.957 0.487 3.472 1.00 0.00 H new ATOM 0 HA VAL A 72 -3.685 0.360 1.092 1.00 0.00 H new ATOM 0 HB VAL A 72 -4.918 0.746 3.145 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -4.450 2.669 4.608 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -3.077 1.539 4.543 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -3.019 3.063 3.626 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -5.946 2.930 2.661 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -4.577 3.334 1.598 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -5.663 1.988 1.177 1.00 0.00 H new ATOM 652 N VAL A 73 -2.777 2.392 -0.055 1.00 0.00 N ATOM 653 CA VAL A 73 -2.120 3.459 -0.800 1.00 0.00 C ATOM 654 C VAL A 73 -3.012 3.974 -1.924 1.00 0.00 C ATOM 655 O VAL A 73 -3.852 3.242 -2.449 1.00 0.00 O ATOM 656 CB VAL A 73 -0.782 2.986 -1.397 1.00 0.00 C ATOM 657 CG1 VAL A 73 0.132 2.452 -0.304 1.00 0.00 C ATOM 658 CG2 VAL A 73 -1.020 1.931 -2.467 1.00 0.00 C ATOM 0 H VAL A 73 -3.501 1.897 -0.577 1.00 0.00 H new ATOM 0 HA VAL A 73 -1.928 4.266 -0.093 1.00 0.00 H new ATOM 0 HB VAL A 73 -0.290 3.840 -1.863 1.00 0.00 H new ATOM 0 HG11 VAL A 73 1.073 2.122 -0.745 1.00 0.00 H new ATOM 0 HG12 VAL A 73 0.329 3.240 0.423 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -0.350 1.611 0.194 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -0.064 1.608 -2.878 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -1.533 1.076 -2.027 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -1.634 2.352 -3.263 1.00 0.00 H new ATOM 668 N HIS A 74 -2.825 5.238 -2.289 1.00 0.00 N ATOM 669 CA HIS A 74 -3.612 5.852 -3.353 1.00 0.00 C ATOM 670 C HIS A 74 -3.936 4.836 -4.444 1.00 0.00 C ATOM 671 O HIS A 74 -3.196 3.873 -4.648 1.00 0.00 O ATOM 672 CB HIS A 74 -2.859 7.040 -3.953 1.00 0.00 C ATOM 673 CG HIS A 74 -2.684 8.181 -2.999 1.00 0.00 C ATOM 674 ND1 HIS A 74 -1.449 8.633 -2.585 1.00 0.00 N ATOM 675 CD2 HIS A 74 -3.598 8.965 -2.380 1.00 0.00 C ATOM 676 CE1 HIS A 74 -1.611 9.645 -1.750 1.00 0.00 C ATOM 677 NE2 HIS A 74 -2.905 9.866 -1.609 1.00 0.00 N ATOM 0 H HIS A 74 -2.135 5.858 -1.864 1.00 0.00 H new ATOM 0 HA HIS A 74 -4.548 6.206 -2.921 1.00 0.00 H new ATOM 0 HB2 HIS A 74 -1.878 6.705 -4.290 1.00 0.00 H new ATOM 0 HB3 HIS A 74 -3.396 7.393 -4.834 1.00 0.00 H new ATOM 0 HD2 HIS A 74 -4.672 8.895 -2.475 1.00 0.00 H new ATOM 0 HE1 HIS A 74 -0.819 10.197 -1.265 1.00 0.00 H new ATOM 0 HE2 HIS A 74 -3.322 10.589 -1.023 1.00 0.00 H new ATOM 685 N ARG A 75 -5.045 5.057 -5.142 1.00 0.00 N ATOM 686 CA ARG A 75 -5.467 4.160 -6.210 1.00 0.00 C ATOM 687 C ARG A 75 -4.388 4.046 -7.283 1.00 0.00 C ATOM 688 O ARG A 75 -4.103 2.955 -7.777 1.00 0.00 O ATOM 689 CB ARG A 75 -6.772 4.656 -6.836 1.00 0.00 C ATOM 690 CG ARG A 75 -7.429 3.643 -7.759 1.00 0.00 C ATOM 691 CD ARG A 75 -8.368 4.316 -8.747 1.00 0.00 C ATOM 692 NE ARG A 75 -7.645 4.939 -9.853 1.00 0.00 N ATOM 693 CZ ARG A 75 -7.340 4.306 -10.980 1.00 0.00 C ATOM 694 NH1 ARG A 75 -7.693 3.039 -11.150 1.00 0.00 N ATOM 695 NH2 ARG A 75 -6.680 4.940 -11.941 1.00 0.00 N ATOM 0 H ARG A 75 -5.667 5.850 -4.987 1.00 0.00 H new ATOM 0 HA ARG A 75 -5.631 3.173 -5.777 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -7.470 4.917 -6.041 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -6.572 5.569 -7.396 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -6.661 3.093 -8.302 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -7.983 2.915 -7.166 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -9.068 3.579 -9.141 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -8.958 5.072 -8.229 1.00 0.00 H new ATOM 0 HE ARG A 75 -7.359 5.913 -9.754 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -8.200 2.548 -10.414 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -7.457 2.556 -12.017 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -6.406 5.914 -11.814 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -6.446 4.453 -12.806 1.00 0.00 H new ATOM 709 N ARG A 76 -3.791 5.179 -7.637 1.00 0.00 N ATOM 710 CA ARG A 76 -2.745 5.207 -8.652 1.00 0.00 C ATOM 711 C ARG A 76 -1.438 4.643 -8.101 1.00 0.00 C ATOM 712 O ARG A 76 -0.775 3.835 -8.752 1.00 0.00 O ATOM 713 CB ARG A 76 -2.526 6.636 -9.151 1.00 0.00 C ATOM 714 CG ARG A 76 -2.132 7.611 -8.053 1.00 0.00 C ATOM 715 CD ARG A 76 -2.351 9.053 -8.482 1.00 0.00 C ATOM 716 NE ARG A 76 -2.069 9.994 -7.402 1.00 0.00 N ATOM 717 CZ ARG A 76 -1.506 11.183 -7.592 1.00 0.00 C ATOM 718 NH1 ARG A 76 -1.167 11.572 -8.813 1.00 0.00 N ATOM 719 NH2 ARG A 76 -1.281 11.984 -6.559 1.00 0.00 N ATOM 0 H ARG A 76 -4.014 6.090 -7.236 1.00 0.00 H new ATOM 0 HA ARG A 76 -3.067 4.584 -9.487 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -1.749 6.630 -9.916 1.00 0.00 H new ATOM 0 HB3 ARG A 76 -3.440 6.989 -9.628 1.00 0.00 H new ATOM 0 HG2 ARG A 76 -2.715 7.405 -7.156 1.00 0.00 H new ATOM 0 HG3 ARG A 76 -1.084 7.463 -7.793 1.00 0.00 H new ATOM 0 HD2 ARG A 76 -1.711 9.278 -9.335 1.00 0.00 H new ATOM 0 HD3 ARG A 76 -3.382 9.180 -8.814 1.00 0.00 H new ATOM 0 HE ARG A 76 -2.317 9.724 -6.450 1.00 0.00 H new ATOM 0 HH11 ARG A 76 -1.338 10.958 -9.610 1.00 0.00 H new ATOM 0 HH12 ARG A 76 -0.735 12.485 -8.956 1.00 0.00 H new ATOM 0 HH21 ARG A 76 -1.540 11.688 -5.618 1.00 0.00 H new ATOM 0 HH22 ARG A 76 -0.849 12.896 -6.706 1.00 0.00 H new ATOM 733 N CYS A 77 -1.075 5.074 -6.898 1.00 0.00 N ATOM 734 CA CYS A 77 0.153 4.614 -6.259 1.00 0.00 C ATOM 735 C CYS A 77 0.264 3.094 -6.326 1.00 0.00 C ATOM 736 O CYS A 77 1.360 2.545 -6.437 1.00 0.00 O ATOM 737 CB CYS A 77 0.197 5.077 -4.801 1.00 0.00 C ATOM 738 SG CYS A 77 0.713 6.811 -4.587 1.00 0.00 S ATOM 0 H CYS A 77 -1.613 5.741 -6.345 1.00 0.00 H new ATOM 0 HA CYS A 77 0.998 5.046 -6.796 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -0.791 4.946 -4.359 1.00 0.00 H new ATOM 0 HB3 CYS A 77 0.882 4.434 -4.247 1.00 0.00 H new ATOM 0 HG CYS A 77 -0.071 7.394 -3.730 1.00 0.00 H new ATOM 743 N HIS A 78 -0.880 2.419 -6.257 1.00 0.00 N ATOM 744 CA HIS A 78 -0.911 0.962 -6.310 1.00 0.00 C ATOM 745 C HIS A 78 0.091 0.433 -7.332 1.00 0.00 C ATOM 746 O HIS A 78 1.090 -0.187 -6.971 1.00 0.00 O ATOM 747 CB HIS A 78 -2.318 0.474 -6.659 1.00 0.00 C ATOM 748 CG HIS A 78 -2.332 -0.800 -7.446 1.00 0.00 C ATOM 749 ND1 HIS A 78 -2.563 -0.843 -8.805 1.00 0.00 N ATOM 750 CD2 HIS A 78 -2.140 -2.083 -7.058 1.00 0.00 C ATOM 751 CE1 HIS A 78 -2.514 -2.097 -9.218 1.00 0.00 C ATOM 752 NE2 HIS A 78 -2.258 -2.869 -8.178 1.00 0.00 N ATOM 0 H HIS A 78 -1.796 2.858 -6.164 1.00 0.00 H new ATOM 0 HA HIS A 78 -0.635 0.581 -5.327 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -2.882 0.329 -5.738 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -2.832 1.249 -7.228 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -1.933 -2.425 -6.055 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -2.659 -2.433 -10.234 1.00 0.00 H new ATOM 0 HE2 HIS A 78 -2.163 -3.884 -8.202 1.00 0.00 H new ATOM 760 N GLU A 79 -0.185 0.684 -8.608 1.00 0.00 N ATOM 761 CA GLU A 79 0.693 0.232 -9.682 1.00 0.00 C ATOM 762 C GLU A 79 2.139 0.636 -9.409 1.00 0.00 C ATOM 763 O GLU A 79 3.072 -0.102 -9.726 1.00 0.00 O ATOM 764 CB GLU A 79 0.234 0.808 -11.023 1.00 0.00 C ATOM 765 CG GLU A 79 0.293 2.325 -11.085 1.00 0.00 C ATOM 766 CD GLU A 79 0.393 2.847 -12.505 1.00 0.00 C ATOM 767 OE1 GLU A 79 -0.622 2.791 -13.230 1.00 0.00 O ATOM 768 OE2 GLU A 79 1.486 3.312 -12.891 1.00 0.00 O ATOM 0 H GLU A 79 -1.008 1.197 -8.923 1.00 0.00 H new ATOM 0 HA GLU A 79 0.641 -0.856 -9.726 1.00 0.00 H new ATOM 0 HB2 GLU A 79 0.855 0.396 -11.818 1.00 0.00 H new ATOM 0 HB3 GLU A 79 -0.788 0.484 -11.217 1.00 0.00 H new ATOM 0 HG2 GLU A 79 -0.597 2.739 -10.611 1.00 0.00 H new ATOM 0 HG3 GLU A 79 1.151 2.675 -10.512 1.00 0.00 H new ATOM 775 N PHE A 80 2.316 1.814 -8.820 1.00 0.00 N ATOM 776 CA PHE A 80 3.648 2.319 -8.506 1.00 0.00 C ATOM 777 C PHE A 80 4.301 1.485 -7.409 1.00 0.00 C ATOM 778 O PHE A 80 5.511 1.260 -7.421 1.00 0.00 O ATOM 779 CB PHE A 80 3.571 3.784 -8.072 1.00 0.00 C ATOM 780 CG PHE A 80 3.483 4.747 -9.222 1.00 0.00 C ATOM 781 CD1 PHE A 80 4.493 4.812 -10.167 1.00 0.00 C ATOM 782 CD2 PHE A 80 2.389 5.586 -9.357 1.00 0.00 C ATOM 783 CE1 PHE A 80 4.415 5.696 -11.227 1.00 0.00 C ATOM 784 CE2 PHE A 80 2.305 6.472 -10.414 1.00 0.00 C ATOM 785 CZ PHE A 80 3.319 6.528 -11.350 1.00 0.00 C ATOM 0 H PHE A 80 1.554 2.437 -8.551 1.00 0.00 H new ATOM 0 HA PHE A 80 4.259 2.245 -9.406 1.00 0.00 H new ATOM 0 HB2 PHE A 80 2.702 3.919 -7.429 1.00 0.00 H new ATOM 0 HB3 PHE A 80 4.450 4.024 -7.474 1.00 0.00 H new ATOM 0 HD1 PHE A 80 5.352 4.164 -10.075 1.00 0.00 H new ATOM 0 HD2 PHE A 80 1.593 5.547 -8.628 1.00 0.00 H new ATOM 0 HE1 PHE A 80 5.209 5.736 -11.958 1.00 0.00 H new ATOM 0 HE2 PHE A 80 1.447 7.121 -10.508 1.00 0.00 H new ATOM 0 HZ PHE A 80 3.255 7.221 -12.176 1.00 0.00 H new ATOM 795 N VAL A 81 3.490 1.028 -6.459 1.00 0.00 N ATOM 796 CA VAL A 81 3.988 0.218 -5.354 1.00 0.00 C ATOM 797 C VAL A 81 4.969 -0.840 -5.845 1.00 0.00 C ATOM 798 O VAL A 81 4.752 -1.472 -6.880 1.00 0.00 O ATOM 799 CB VAL A 81 2.835 -0.475 -4.603 1.00 0.00 C ATOM 800 CG1 VAL A 81 3.380 -1.404 -3.528 1.00 0.00 C ATOM 801 CG2 VAL A 81 1.895 0.557 -4.001 1.00 0.00 C ATOM 0 H VAL A 81 2.486 1.205 -6.433 1.00 0.00 H new ATOM 0 HA VAL A 81 4.502 0.895 -4.672 1.00 0.00 H new ATOM 0 HB VAL A 81 2.269 -1.075 -5.316 1.00 0.00 H new ATOM 0 HG11 VAL A 81 2.551 -1.885 -3.008 1.00 0.00 H new ATOM 0 HG12 VAL A 81 4.009 -2.165 -3.990 1.00 0.00 H new ATOM 0 HG13 VAL A 81 3.971 -0.829 -2.815 1.00 0.00 H new ATOM 0 HG21 VAL A 81 1.087 0.050 -3.474 1.00 0.00 H new ATOM 0 HG22 VAL A 81 2.445 1.186 -3.301 1.00 0.00 H new ATOM 0 HG23 VAL A 81 1.478 1.176 -4.795 1.00 0.00 H new ATOM 811 N THR A 82 6.051 -1.029 -5.097 1.00 0.00 N ATOM 812 CA THR A 82 7.067 -2.010 -5.456 1.00 0.00 C ATOM 813 C THR A 82 7.121 -3.144 -4.439 1.00 0.00 C ATOM 814 O THR A 82 7.221 -4.315 -4.804 1.00 0.00 O ATOM 815 CB THR A 82 8.461 -1.363 -5.561 1.00 0.00 C ATOM 816 OG1 THR A 82 9.433 -2.349 -5.924 1.00 0.00 O ATOM 817 CG2 THR A 82 8.857 -0.715 -4.243 1.00 0.00 C ATOM 0 H THR A 82 6.246 -0.515 -4.238 1.00 0.00 H new ATOM 0 HA THR A 82 6.787 -2.412 -6.430 1.00 0.00 H new ATOM 0 HB THR A 82 8.422 -0.592 -6.330 1.00 0.00 H new ATOM 0 HG1 THR A 82 10.316 -1.929 -5.990 1.00 0.00 H new ATOM 0 HG21 THR A 82 9.845 -0.265 -4.341 1.00 0.00 H new ATOM 0 HG22 THR A 82 8.131 0.056 -3.984 1.00 0.00 H new ATOM 0 HG23 THR A 82 8.879 -1.471 -3.458 1.00 0.00 H new ATOM 825 N PHE A 83 7.054 -2.789 -3.160 1.00 0.00 N ATOM 826 CA PHE A 83 7.095 -3.777 -2.089 1.00 0.00 C ATOM 827 C PHE A 83 6.165 -4.948 -2.393 1.00 0.00 C ATOM 828 O PHE A 83 5.038 -4.756 -2.848 1.00 0.00 O ATOM 829 CB PHE A 83 6.705 -3.134 -0.757 1.00 0.00 C ATOM 830 CG PHE A 83 6.365 -4.131 0.314 1.00 0.00 C ATOM 831 CD1 PHE A 83 7.299 -5.064 0.732 1.00 0.00 C ATOM 832 CD2 PHE A 83 5.110 -4.135 0.902 1.00 0.00 C ATOM 833 CE1 PHE A 83 6.990 -5.983 1.717 1.00 0.00 C ATOM 834 CE2 PHE A 83 4.795 -5.051 1.888 1.00 0.00 C ATOM 835 CZ PHE A 83 5.736 -5.977 2.295 1.00 0.00 C ATOM 0 H PHE A 83 6.971 -1.824 -2.840 1.00 0.00 H new ATOM 0 HA PHE A 83 8.115 -4.155 -2.017 1.00 0.00 H new ATOM 0 HB2 PHE A 83 7.527 -2.507 -0.411 1.00 0.00 H new ATOM 0 HB3 PHE A 83 5.849 -2.478 -0.916 1.00 0.00 H new ATOM 0 HD1 PHE A 83 8.281 -5.074 0.283 1.00 0.00 H new ATOM 0 HD2 PHE A 83 4.370 -3.414 0.586 1.00 0.00 H new ATOM 0 HE1 PHE A 83 7.728 -6.705 2.034 1.00 0.00 H new ATOM 0 HE2 PHE A 83 3.814 -5.043 2.340 1.00 0.00 H new ATOM 0 HZ PHE A 83 5.491 -6.695 3.064 1.00 0.00 H new ATOM 845 N GLU A 84 6.646 -6.161 -2.137 1.00 0.00 N ATOM 846 CA GLU A 84 5.859 -7.362 -2.385 1.00 0.00 C ATOM 847 C GLU A 84 5.041 -7.740 -1.154 1.00 0.00 C ATOM 848 O GLU A 84 5.491 -7.574 -0.020 1.00 0.00 O ATOM 849 CB GLU A 84 6.772 -8.525 -2.781 1.00 0.00 C ATOM 850 CG GLU A 84 6.043 -9.661 -3.478 1.00 0.00 C ATOM 851 CD GLU A 84 6.826 -10.960 -3.452 1.00 0.00 C ATOM 852 OE1 GLU A 84 7.888 -11.024 -4.106 1.00 0.00 O ATOM 853 OE2 GLU A 84 6.377 -11.910 -2.778 1.00 0.00 O ATOM 0 H GLU A 84 7.577 -6.337 -1.758 1.00 0.00 H new ATOM 0 HA GLU A 84 5.173 -7.153 -3.206 1.00 0.00 H new ATOM 0 HB2 GLU A 84 7.558 -8.152 -3.438 1.00 0.00 H new ATOM 0 HB3 GLU A 84 7.261 -8.913 -1.887 1.00 0.00 H new ATOM 0 HG2 GLU A 84 5.076 -9.815 -3.000 1.00 0.00 H new ATOM 0 HG3 GLU A 84 5.846 -9.381 -4.513 1.00 0.00 H new ATOM 860 N CYS A 85 3.835 -8.249 -1.385 1.00 0.00 N ATOM 861 CA CYS A 85 2.952 -8.650 -0.296 1.00 0.00 C ATOM 862 C CYS A 85 3.544 -9.822 0.481 1.00 0.00 C ATOM 863 O CYS A 85 3.961 -10.831 -0.090 1.00 0.00 O ATOM 864 CB CYS A 85 1.575 -9.030 -0.843 1.00 0.00 C ATOM 865 SG CYS A 85 0.261 -9.078 0.419 1.00 0.00 S ATOM 0 H CYS A 85 3.447 -8.393 -2.317 1.00 0.00 H new ATOM 0 HA CYS A 85 2.846 -7.804 0.383 1.00 0.00 H new ATOM 0 HB2 CYS A 85 1.294 -8.317 -1.618 1.00 0.00 H new ATOM 0 HB3 CYS A 85 1.642 -10.008 -1.320 1.00 0.00 H new ATOM 0 HG CYS A 85 0.285 -7.979 1.112 1.00 0.00 H new ATOM 870 N PRO A 86 3.583 -9.688 1.815 1.00 0.00 N ATOM 871 CA PRO A 86 4.121 -10.726 2.699 1.00 0.00 C ATOM 872 C PRO A 86 3.231 -11.962 2.751 1.00 0.00 C ATOM 873 O PRO A 86 3.719 -13.090 2.814 1.00 0.00 O ATOM 874 CB PRO A 86 4.164 -10.039 4.067 1.00 0.00 C ATOM 875 CG PRO A 86 3.119 -8.981 3.992 1.00 0.00 C ATOM 876 CD PRO A 86 3.104 -8.513 2.563 1.00 0.00 C ATOM 0 HA PRO A 86 5.091 -11.089 2.358 1.00 0.00 H new ATOM 0 HB2 PRO A 86 3.956 -10.745 4.871 1.00 0.00 H new ATOM 0 HB3 PRO A 86 5.147 -9.611 4.265 1.00 0.00 H new ATOM 0 HG2 PRO A 86 2.145 -9.373 4.284 1.00 0.00 H new ATOM 0 HG3 PRO A 86 3.347 -8.158 4.670 1.00 0.00 H new ATOM 0 HD2 PRO A 86 2.104 -8.216 2.248 1.00 0.00 H new ATOM 0 HD3 PRO A 86 3.754 -7.650 2.416 1.00 0.00 H new ATOM 884 N GLY A 87 1.919 -11.743 2.725 1.00 0.00 N ATOM 885 CA GLY A 87 0.981 -12.849 2.770 1.00 0.00 C ATOM 886 C GLY A 87 0.719 -13.443 1.400 1.00 0.00 C ATOM 887 O GLY A 87 0.867 -14.648 1.199 1.00 0.00 O ATOM 0 H GLY A 87 1.490 -10.819 2.674 1.00 0.00 H new ATOM 0 HA2 GLY A 87 1.369 -13.624 3.430 1.00 0.00 H new ATOM 0 HA3 GLY A 87 0.040 -12.506 3.200 1.00 0.00 H new ATOM 891 N ALA A 88 0.327 -12.595 0.454 1.00 0.00 N ATOM 892 CA ALA A 88 0.044 -13.043 -0.904 1.00 0.00 C ATOM 893 C ALA A 88 1.324 -13.449 -1.626 1.00 0.00 C ATOM 894 O ALA A 88 2.263 -12.661 -1.736 1.00 0.00 O ATOM 895 CB ALA A 88 -0.679 -11.952 -1.679 1.00 0.00 C ATOM 0 H ALA A 88 0.198 -11.594 0.603 1.00 0.00 H new ATOM 0 HA ALA A 88 -0.601 -13.919 -0.845 1.00 0.00 H new ATOM 0 HB1 ALA A 88 -0.884 -12.300 -2.691 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -1.618 -11.713 -1.180 1.00 0.00 H new ATOM 0 HB3 ALA A 88 -0.053 -11.060 -1.722 1.00 0.00 H new