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 158:sc= -0.877 USER MOD Set 1.2: A 51 HIS : no HD1:sc= -0.229 X(o=-6.2,f=-6) USER MOD Set 1.3: A 52 CYS SG : rot -50:sc= -0.941 USER MOD Set 1.4: A 74 HIS : no HD1:sc= -3.21! C(o=-6.2!,f=-12!) USER MOD Set 1.5: A 77 CYS SG : rot 131:sc= -0.902 USER MOD Set 2.1: A 36 HIS : no HD1:sc= -1.19 K(o=-6.4,f=-7.8) USER MOD Set 2.2: A 66 CYS SG : rot 159:sc= -1.32 USER MOD Set 2.3: A 69 CYS SG : rot -34:sc= -1.18! USER MOD Set 2.4: A 85 CYS SG : rot 46:sc= -2.73 USER MOD Set 3.1: A 65 GLN :FLIP amide:sc= -6.59! C(o=-7!,f=-6.5!) USER MOD Set 3.2: A 70 SER OG : rot -52:sc= 0.13 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 THR OG1 : rot 156:sc= 0.117 USER MOD Single : A 50 SER OG : rot -53:sc= 0.142 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 78 HIS : no HD1:sc= -9.78! C(o=-9.8!,f=-13!) USER MOD Single : A 82 THR OG1 : rot 180:sc=-0.00271 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 35 0.656 -7.660 -8.018 1.00 0.00 N ATOM 60 CA GLY A 35 0.386 -6.655 -7.007 1.00 0.00 C ATOM 61 C GLY A 35 -0.392 -7.211 -5.830 1.00 0.00 C ATOM 62 O GLY A 35 -0.623 -8.418 -5.744 1.00 0.00 O ATOM 0 HA2 GLY A 35 1.329 -6.239 -6.652 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.175 -5.835 -7.455 1.00 0.00 H new ATOM 66 N HIS A 36 -0.794 -6.330 -4.920 1.00 0.00 N ATOM 67 CA HIS A 36 -1.550 -6.740 -3.741 1.00 0.00 C ATOM 68 C HIS A 36 -3.026 -6.927 -4.080 1.00 0.00 C ATOM 69 O HIS A 36 -3.448 -6.695 -5.213 1.00 0.00 O ATOM 70 CB HIS A 36 -1.397 -5.706 -2.626 1.00 0.00 C ATOM 71 CG HIS A 36 -0.003 -5.608 -2.086 1.00 0.00 C ATOM 72 ND1 HIS A 36 0.297 -5.752 -0.748 1.00 0.00 N ATOM 73 CD2 HIS A 36 1.175 -5.381 -2.713 1.00 0.00 C ATOM 74 CE1 HIS A 36 1.600 -5.616 -0.575 1.00 0.00 C ATOM 75 NE2 HIS A 36 2.156 -5.391 -1.751 1.00 0.00 N ATOM 0 H HIS A 36 -0.609 -5.328 -4.976 1.00 0.00 H new ATOM 0 HA HIS A 36 -1.151 -7.694 -3.398 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -1.701 -4.730 -3.003 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -2.076 -5.959 -1.812 1.00 0.00 H new ATOM 0 HD2 HIS A 36 1.317 -5.222 -3.772 1.00 0.00 H new ATOM 0 HE1 HIS A 36 2.122 -5.678 0.369 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.152 -5.248 -1.918 1.00 0.00 H new ATOM 83 N LYS A 37 -3.806 -7.348 -3.090 1.00 0.00 N ATOM 84 CA LYS A 37 -5.235 -7.566 -3.281 1.00 0.00 C ATOM 85 C LYS A 37 -6.013 -6.268 -3.090 1.00 0.00 C ATOM 86 O LYS A 37 -7.069 -6.254 -2.456 1.00 0.00 O ATOM 87 CB LYS A 37 -5.745 -8.628 -2.305 1.00 0.00 C ATOM 88 CG LYS A 37 -5.119 -9.996 -2.512 1.00 0.00 C ATOM 89 CD LYS A 37 -6.031 -11.107 -2.021 1.00 0.00 C ATOM 90 CE LYS A 37 -5.242 -12.356 -1.657 1.00 0.00 C ATOM 91 NZ LYS A 37 -4.948 -13.194 -2.852 1.00 0.00 N ATOM 0 H LYS A 37 -3.472 -7.545 -2.147 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.391 -7.916 -4.302 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.546 -8.298 -1.285 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.827 -8.714 -2.407 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -4.904 -10.142 -3.570 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.167 -10.045 -1.983 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.590 -10.762 -1.151 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.761 -11.349 -2.794 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -4.307 -12.068 -1.177 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -5.805 -12.943 -0.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -4.409 -14.035 -2.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -5.840 -13.490 -3.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -4.389 -12.643 -3.534 1.00 0.00 H new ATOM 105 N PHE A 38 -5.487 -5.180 -3.642 1.00 0.00 N ATOM 106 CA PHE A 38 -6.133 -3.878 -3.532 1.00 0.00 C ATOM 107 C PHE A 38 -7.586 -3.951 -3.992 1.00 0.00 C ATOM 108 O PHE A 38 -7.942 -4.772 -4.838 1.00 0.00 O ATOM 109 CB PHE A 38 -5.376 -2.838 -4.361 1.00 0.00 C ATOM 110 CG PHE A 38 -4.044 -2.461 -3.778 1.00 0.00 C ATOM 111 CD1 PHE A 38 -3.968 -1.681 -2.636 1.00 0.00 C ATOM 112 CD2 PHE A 38 -2.867 -2.888 -4.373 1.00 0.00 C ATOM 113 CE1 PHE A 38 -2.743 -1.334 -2.096 1.00 0.00 C ATOM 114 CE2 PHE A 38 -1.640 -2.543 -3.839 1.00 0.00 C ATOM 115 CZ PHE A 38 -1.578 -1.764 -2.700 1.00 0.00 C ATOM 0 H PHE A 38 -4.615 -5.174 -4.170 1.00 0.00 H new ATOM 0 HA PHE A 38 -6.117 -3.580 -2.484 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -5.226 -3.227 -5.368 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -5.990 -1.942 -4.454 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.876 -1.340 -2.162 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.909 -3.497 -5.264 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.698 -0.728 -1.203 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.730 -2.882 -4.312 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.620 -1.492 -2.282 1.00 0.00 H new ATOM 125 N THR A 39 -8.424 -3.086 -3.428 1.00 0.00 N ATOM 126 CA THR A 39 -9.838 -3.053 -3.777 1.00 0.00 C ATOM 127 C THR A 39 -10.531 -1.847 -3.152 1.00 0.00 C ATOM 128 O THR A 39 -10.398 -1.595 -1.955 1.00 0.00 O ATOM 129 CB THR A 39 -10.559 -4.337 -3.325 1.00 0.00 C ATOM 130 OG1 THR A 39 -11.969 -4.209 -3.540 1.00 0.00 O ATOM 131 CG2 THR A 39 -10.289 -4.619 -1.855 1.00 0.00 C ATOM 0 H THR A 39 -8.147 -2.399 -2.727 1.00 0.00 H new ATOM 0 HA THR A 39 -9.893 -2.978 -4.863 1.00 0.00 H new ATOM 0 HB THR A 39 -10.176 -5.170 -3.915 1.00 0.00 H new ATOM 0 HG1 THR A 39 -12.420 -5.030 -3.252 1.00 0.00 H new ATOM 0 HG21 THR A 39 -10.808 -5.530 -1.558 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.218 -4.745 -1.699 1.00 0.00 H new ATOM 0 HG23 THR A 39 -10.648 -3.784 -1.253 1.00 0.00 H new ATOM 139 N ALA A 40 -11.270 -1.106 -3.970 1.00 0.00 N ATOM 140 CA ALA A 40 -11.986 0.072 -3.496 1.00 0.00 C ATOM 141 C ALA A 40 -12.647 -0.193 -2.148 1.00 0.00 C ATOM 142 O ALA A 40 -13.485 -1.086 -2.021 1.00 0.00 O ATOM 143 CB ALA A 40 -13.026 0.505 -4.519 1.00 0.00 C ATOM 0 H ALA A 40 -11.389 -1.300 -4.964 1.00 0.00 H new ATOM 0 HA ALA A 40 -11.263 0.877 -3.365 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -13.553 1.386 -4.152 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -12.532 0.744 -5.461 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -13.739 -0.304 -4.678 1.00 0.00 H new ATOM 149 N ARG A 41 -12.264 0.587 -1.143 1.00 0.00 N ATOM 150 CA ARG A 41 -12.818 0.435 0.197 1.00 0.00 C ATOM 151 C ARG A 41 -13.508 1.719 0.649 1.00 0.00 C ATOM 152 O ARG A 41 -13.001 2.819 0.431 1.00 0.00 O ATOM 153 CB ARG A 41 -11.715 0.060 1.189 1.00 0.00 C ATOM 154 CG ARG A 41 -12.198 -0.812 2.336 1.00 0.00 C ATOM 155 CD ARG A 41 -12.723 0.026 3.491 1.00 0.00 C ATOM 156 NE ARG A 41 -13.570 -0.752 4.391 1.00 0.00 N ATOM 157 CZ ARG A 41 -13.685 -0.503 5.691 1.00 0.00 C ATOM 158 NH1 ARG A 41 -13.010 0.499 6.239 1.00 0.00 N ATOM 159 NH2 ARG A 41 -14.476 -1.255 6.445 1.00 0.00 N ATOM 0 H ARG A 41 -11.572 1.331 -1.231 1.00 0.00 H new ATOM 0 HA ARG A 41 -13.558 -0.364 0.168 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -10.921 -0.463 0.656 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -11.279 0.972 1.596 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -12.985 -1.478 1.982 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -11.380 -1.442 2.685 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -11.883 0.439 4.050 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -13.290 0.870 3.098 1.00 0.00 H new ATOM 0 HE ARG A 41 -14.103 -1.529 4.000 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -12.401 1.080 5.662 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -13.100 0.689 7.237 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -14.997 -2.026 6.027 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -14.563 -1.062 7.443 1.00 0.00 H new ATOM 173 N PHE A 42 -14.669 1.570 1.280 1.00 0.00 N ATOM 174 CA PHE A 42 -15.430 2.717 1.761 1.00 0.00 C ATOM 175 C PHE A 42 -14.816 3.279 3.040 1.00 0.00 C ATOM 176 O PHE A 42 -15.154 2.850 4.144 1.00 0.00 O ATOM 177 CB PHE A 42 -16.886 2.320 2.012 1.00 0.00 C ATOM 178 CG PHE A 42 -17.754 2.422 0.790 1.00 0.00 C ATOM 179 CD1 PHE A 42 -18.315 3.634 0.421 1.00 0.00 C ATOM 180 CD2 PHE A 42 -18.008 1.305 0.010 1.00 0.00 C ATOM 181 CE1 PHE A 42 -19.115 3.729 -0.702 1.00 0.00 C ATOM 182 CE2 PHE A 42 -18.806 1.395 -1.115 1.00 0.00 C ATOM 183 CZ PHE A 42 -19.360 2.609 -1.472 1.00 0.00 C ATOM 0 H PHE A 42 -15.103 0.666 1.470 1.00 0.00 H new ATOM 0 HA PHE A 42 -15.399 3.491 0.994 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -16.916 1.296 2.385 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -17.298 2.957 2.795 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -18.125 4.514 1.017 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -17.577 0.353 0.284 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -19.549 4.679 -0.977 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -18.996 0.517 -1.714 1.00 0.00 H new ATOM 0 HZ PHE A 42 -19.983 2.682 -2.351 1.00 0.00 H new ATOM 193 N PHE A 43 -13.912 4.240 2.883 1.00 0.00 N ATOM 194 CA PHE A 43 -13.250 4.860 4.024 1.00 0.00 C ATOM 195 C PHE A 43 -13.992 6.118 4.466 1.00 0.00 C ATOM 196 O PHE A 43 -14.364 6.955 3.644 1.00 0.00 O ATOM 197 CB PHE A 43 -11.801 5.206 3.674 1.00 0.00 C ATOM 198 CG PHE A 43 -10.851 4.055 3.849 1.00 0.00 C ATOM 199 CD1 PHE A 43 -10.849 3.313 5.020 1.00 0.00 C ATOM 200 CD2 PHE A 43 -9.960 3.716 2.844 1.00 0.00 C ATOM 201 CE1 PHE A 43 -9.977 2.254 5.184 1.00 0.00 C ATOM 202 CE2 PHE A 43 -9.085 2.658 3.003 1.00 0.00 C ATOM 203 CZ PHE A 43 -9.093 1.927 4.175 1.00 0.00 C ATOM 0 H PHE A 43 -13.621 4.606 1.977 1.00 0.00 H new ATOM 0 HA PHE A 43 -13.257 4.146 4.848 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -11.757 5.549 2.640 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -11.473 6.036 4.299 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -11.537 3.566 5.813 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -9.949 4.285 1.926 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -9.987 1.683 6.100 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -8.396 2.403 2.212 1.00 0.00 H new ATOM 0 HZ PHE A 43 -8.409 1.101 4.302 1.00 0.00 H new ATOM 213 N LYS A 44 -14.203 6.245 5.772 1.00 0.00 N ATOM 214 CA LYS A 44 -14.900 7.399 6.326 1.00 0.00 C ATOM 215 C LYS A 44 -13.909 8.415 6.887 1.00 0.00 C ATOM 216 O LYS A 44 -14.098 9.622 6.746 1.00 0.00 O ATOM 217 CB LYS A 44 -15.870 6.957 7.424 1.00 0.00 C ATOM 218 CG LYS A 44 -17.243 6.570 6.903 1.00 0.00 C ATOM 219 CD LYS A 44 -18.096 5.942 7.992 1.00 0.00 C ATOM 220 CE LYS A 44 -18.864 6.995 8.775 1.00 0.00 C ATOM 221 NZ LYS A 44 -20.170 7.319 8.138 1.00 0.00 N ATOM 0 H LYS A 44 -13.901 5.562 6.467 1.00 0.00 H new ATOM 0 HA LYS A 44 -15.463 7.872 5.522 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -15.440 6.109 7.957 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -15.980 7.765 8.147 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -17.746 7.453 6.510 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -17.135 5.869 6.075 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -18.796 5.236 7.545 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -17.460 5.374 8.671 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -19.034 6.639 9.791 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -18.263 7.901 8.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -20.662 8.041 8.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -20.007 7.683 7.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -20.755 6.460 8.088 1.00 0.00 H new ATOM 235 N GLN A 45 -12.854 7.916 7.523 1.00 0.00 N ATOM 236 CA GLN A 45 -11.834 8.780 8.104 1.00 0.00 C ATOM 237 C GLN A 45 -10.695 9.017 7.118 1.00 0.00 C ATOM 238 O GLN A 45 -10.502 8.266 6.162 1.00 0.00 O ATOM 239 CB GLN A 45 -11.288 8.165 9.394 1.00 0.00 C ATOM 240 CG GLN A 45 -12.111 8.504 10.626 1.00 0.00 C ATOM 241 CD GLN A 45 -11.962 7.475 11.729 1.00 0.00 C ATOM 242 OE1 GLN A 45 -11.102 7.603 12.601 1.00 0.00 O ATOM 243 NE2 GLN A 45 -12.801 6.446 11.696 1.00 0.00 N ATOM 0 H GLN A 45 -12.684 6.918 7.649 1.00 0.00 H new ATOM 0 HA GLN A 45 -12.296 9.740 8.335 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -11.248 7.082 9.281 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -10.265 8.508 9.545 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -11.808 9.481 11.003 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -13.162 8.582 10.346 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -13.498 6.380 10.955 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -12.748 5.722 12.412 1.00 0.00 H new ATOM 252 N PRO A 46 -9.920 10.087 7.353 1.00 0.00 N ATOM 253 CA PRO A 46 -8.787 10.448 6.496 1.00 0.00 C ATOM 254 C PRO A 46 -7.630 9.462 6.619 1.00 0.00 C ATOM 255 O PRO A 46 -6.769 9.603 7.488 1.00 0.00 O ATOM 256 CB PRO A 46 -8.372 11.826 7.018 1.00 0.00 C ATOM 257 CG PRO A 46 -8.834 11.849 8.435 1.00 0.00 C ATOM 258 CD PRO A 46 -10.092 11.027 8.474 1.00 0.00 C ATOM 0 HA PRO A 46 -9.056 10.440 5.440 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -7.293 11.966 6.951 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.834 12.625 6.438 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -8.076 11.434 9.099 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -9.024 12.870 8.767 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -10.201 10.504 9.424 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -10.980 11.646 8.347 1.00 0.00 H new ATOM 266 N THR A 47 -7.616 8.462 5.744 1.00 0.00 N ATOM 267 CA THR A 47 -6.566 7.451 5.755 1.00 0.00 C ATOM 268 C THR A 47 -5.265 8.004 5.181 1.00 0.00 C ATOM 269 O THR A 47 -5.273 8.967 4.414 1.00 0.00 O ATOM 270 CB THR A 47 -6.978 6.203 4.952 1.00 0.00 C ATOM 271 OG1 THR A 47 -8.289 5.781 5.343 1.00 0.00 O ATOM 272 CG2 THR A 47 -5.988 5.069 5.169 1.00 0.00 C ATOM 0 H THR A 47 -8.320 8.330 5.018 1.00 0.00 H new ATOM 0 HA THR A 47 -6.411 7.168 6.796 1.00 0.00 H new ATOM 0 HB THR A 47 -6.981 6.463 3.893 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.701 5.274 4.612 1.00 0.00 H new ATOM 0 HG21 THR A 47 -6.300 4.198 4.592 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.997 5.384 4.843 1.00 0.00 H new ATOM 0 HG23 THR A 47 -5.957 4.811 6.227 1.00 0.00 H new ATOM 280 N PHE A 48 -4.150 7.388 5.558 1.00 0.00 N ATOM 281 CA PHE A 48 -2.841 7.819 5.080 1.00 0.00 C ATOM 282 C PHE A 48 -2.269 6.817 4.081 1.00 0.00 C ATOM 283 O PHE A 48 -2.545 5.619 4.159 1.00 0.00 O ATOM 284 CB PHE A 48 -1.877 7.990 6.256 1.00 0.00 C ATOM 285 CG PHE A 48 -0.699 8.868 5.943 1.00 0.00 C ATOM 286 CD1 PHE A 48 -0.874 10.220 5.694 1.00 0.00 C ATOM 287 CD2 PHE A 48 0.582 8.342 5.898 1.00 0.00 C ATOM 288 CE1 PHE A 48 0.208 11.030 5.405 1.00 0.00 C ATOM 289 CE2 PHE A 48 1.667 9.148 5.610 1.00 0.00 C ATOM 290 CZ PHE A 48 1.480 10.494 5.364 1.00 0.00 C ATOM 0 H PHE A 48 -4.126 6.590 6.192 1.00 0.00 H new ATOM 0 HA PHE A 48 -2.964 8.778 4.576 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -2.420 8.412 7.102 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -1.517 7.009 6.566 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.866 10.645 5.726 1.00 0.00 H new ATOM 0 HD2 PHE A 48 0.734 7.290 6.090 1.00 0.00 H new ATOM 0 HE1 PHE A 48 0.059 12.082 5.211 1.00 0.00 H new ATOM 0 HE2 PHE A 48 2.660 8.726 5.577 1.00 0.00 H new ATOM 0 HZ PHE A 48 2.327 11.126 5.140 1.00 0.00 H new ATOM 300 N CYS A 49 -1.472 7.315 3.143 1.00 0.00 N ATOM 301 CA CYS A 49 -0.861 6.466 2.127 1.00 0.00 C ATOM 302 C CYS A 49 0.499 5.954 2.592 1.00 0.00 C ATOM 303 O CYS A 49 1.449 6.723 2.733 1.00 0.00 O ATOM 304 CB CYS A 49 -0.706 7.237 0.814 1.00 0.00 C ATOM 305 SG CYS A 49 -0.099 6.226 -0.574 1.00 0.00 S ATOM 0 H CYS A 49 -1.233 8.304 3.065 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.515 5.610 1.963 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.670 7.667 0.542 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.019 8.068 0.972 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.426 6.791 -1.698 1.00 0.00 H new ATOM 310 N SER A 50 0.583 4.648 2.829 1.00 0.00 N ATOM 311 CA SER A 50 1.825 4.033 3.281 1.00 0.00 C ATOM 312 C SER A 50 2.752 3.750 2.103 1.00 0.00 C ATOM 313 O SER A 50 3.453 2.738 2.078 1.00 0.00 O ATOM 314 CB SER A 50 1.530 2.735 4.035 1.00 0.00 C ATOM 315 OG SER A 50 2.649 2.326 4.804 1.00 0.00 O ATOM 0 H SER A 50 -0.194 3.997 2.715 1.00 0.00 H new ATOM 0 HA SER A 50 2.324 4.731 3.953 1.00 0.00 H new ATOM 0 HB2 SER A 50 0.669 2.878 4.688 1.00 0.00 H new ATOM 0 HB3 SER A 50 1.266 1.951 3.326 1.00 0.00 H new ATOM 0 HG SER A 50 3.441 2.276 4.229 1.00 0.00 H new ATOM 321 N HIS A 51 2.751 4.653 1.127 1.00 0.00 N ATOM 322 CA HIS A 51 3.592 4.502 -0.055 1.00 0.00 C ATOM 323 C HIS A 51 4.330 5.801 -0.366 1.00 0.00 C ATOM 324 O HIS A 51 5.541 5.801 -0.589 1.00 0.00 O ATOM 325 CB HIS A 51 2.747 4.082 -1.258 1.00 0.00 C ATOM 326 CG HIS A 51 3.475 4.174 -2.563 1.00 0.00 C ATOM 327 ND1 HIS A 51 4.172 3.119 -3.112 1.00 0.00 N ATOM 328 CD2 HIS A 51 3.611 5.205 -3.431 1.00 0.00 C ATOM 329 CE1 HIS A 51 4.707 3.496 -4.260 1.00 0.00 C ATOM 330 NE2 HIS A 51 4.381 4.758 -4.476 1.00 0.00 N ATOM 0 H HIS A 51 2.177 5.496 1.132 1.00 0.00 H new ATOM 0 HA HIS A 51 4.329 3.726 0.151 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.407 3.057 -1.113 1.00 0.00 H new ATOM 0 HB3 HIS A 51 1.857 4.709 -1.303 1.00 0.00 H new ATOM 0 HD2 HIS A 51 3.192 6.194 -3.321 1.00 0.00 H new ATOM 0 HE1 HIS A 51 5.308 2.878 -4.911 1.00 0.00 H new ATOM 0 HE2 HIS A 51 4.657 5.311 -5.288 1.00 0.00 H new ATOM 338 N CYS A 52 3.592 6.906 -0.380 1.00 0.00 N ATOM 339 CA CYS A 52 4.175 8.212 -0.665 1.00 0.00 C ATOM 340 C CYS A 52 4.049 9.138 0.541 1.00 0.00 C ATOM 341 O CYS A 52 4.061 10.362 0.403 1.00 0.00 O ATOM 342 CB CYS A 52 3.494 8.844 -1.880 1.00 0.00 C ATOM 343 SG CYS A 52 1.700 9.090 -1.683 1.00 0.00 S ATOM 0 H CYS A 52 2.589 6.923 -0.197 1.00 0.00 H new ATOM 0 HA CYS A 52 5.233 8.070 -0.884 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.962 9.807 -2.085 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.670 8.213 -2.751 1.00 0.00 H new ATOM 0 HG CYS A 52 1.152 7.983 -1.278 1.00 0.00 H new ATOM 348 N THR A 53 3.928 8.546 1.726 1.00 0.00 N ATOM 349 CA THR A 53 3.799 9.317 2.956 1.00 0.00 C ATOM 350 C THR A 53 2.944 10.560 2.738 1.00 0.00 C ATOM 351 O THR A 53 3.270 11.643 3.226 1.00 0.00 O ATOM 352 CB THR A 53 5.176 9.743 3.499 1.00 0.00 C ATOM 353 OG1 THR A 53 6.041 8.606 3.586 1.00 0.00 O ATOM 354 CG2 THR A 53 5.040 10.390 4.869 1.00 0.00 C ATOM 0 H THR A 53 3.917 7.535 1.859 1.00 0.00 H new ATOM 0 HA THR A 53 3.314 8.669 3.686 1.00 0.00 H new ATOM 0 HB THR A 53 5.604 10.472 2.811 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.915 8.885 3.930 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.025 10.683 5.233 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.404 11.272 4.793 1.00 0.00 H new ATOM 0 HG23 THR A 53 4.593 9.679 5.564 1.00 0.00 H new ATOM 362 N ASP A 54 1.848 10.398 2.005 1.00 0.00 N ATOM 363 CA ASP A 54 0.945 11.508 1.724 1.00 0.00 C ATOM 364 C ASP A 54 -0.478 11.175 2.162 1.00 0.00 C ATOM 365 O ASP A 54 -0.784 10.029 2.494 1.00 0.00 O ATOM 366 CB ASP A 54 0.967 11.848 0.233 1.00 0.00 C ATOM 367 CG ASP A 54 0.110 13.053 -0.099 1.00 0.00 C ATOM 368 OD1 ASP A 54 0.601 14.191 0.057 1.00 0.00 O ATOM 369 OD2 ASP A 54 -1.051 12.859 -0.515 1.00 0.00 O ATOM 0 H ASP A 54 1.563 9.509 1.595 1.00 0.00 H new ATOM 0 HA ASP A 54 1.287 12.374 2.290 1.00 0.00 H new ATOM 0 HB2 ASP A 54 1.994 12.040 -0.078 1.00 0.00 H new ATOM 0 HB3 ASP A 54 0.616 10.988 -0.338 1.00 0.00 H new ATOM 374 N PHE A 55 -1.344 12.183 2.160 1.00 0.00 N ATOM 375 CA PHE A 55 -2.734 11.997 2.558 1.00 0.00 C ATOM 376 C PHE A 55 -3.556 11.416 1.411 1.00 0.00 C ATOM 377 O PHE A 55 -3.288 11.689 0.241 1.00 0.00 O ATOM 378 CB PHE A 55 -3.339 13.327 3.011 1.00 0.00 C ATOM 379 CG PHE A 55 -2.759 13.843 4.297 1.00 0.00 C ATOM 380 CD1 PHE A 55 -2.853 13.099 5.462 1.00 0.00 C ATOM 381 CD2 PHE A 55 -2.120 15.071 4.341 1.00 0.00 C ATOM 382 CE1 PHE A 55 -2.321 13.571 6.647 1.00 0.00 C ATOM 383 CE2 PHE A 55 -1.585 15.549 5.522 1.00 0.00 C ATOM 384 CZ PHE A 55 -1.685 14.797 6.677 1.00 0.00 C ATOM 0 H PHE A 55 -1.107 13.137 1.887 1.00 0.00 H new ATOM 0 HA PHE A 55 -2.756 11.293 3.390 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -3.187 14.071 2.229 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -4.416 13.205 3.130 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -3.348 12.139 5.444 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -2.039 15.662 3.441 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -2.402 12.982 7.549 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -1.090 16.508 5.542 1.00 0.00 H new ATOM 0 HZ PHE A 55 -1.267 15.167 7.601 1.00 0.00 H new ATOM 394 N ILE A 56 -4.557 10.612 1.756 1.00 0.00 N ATOM 395 CA ILE A 56 -5.418 9.993 0.756 1.00 0.00 C ATOM 396 C ILE A 56 -6.703 10.791 0.568 1.00 0.00 C ATOM 397 O ILE A 56 -7.149 11.012 -0.558 1.00 0.00 O ATOM 398 CB ILE A 56 -5.776 8.546 1.141 1.00 0.00 C ATOM 399 CG1 ILE A 56 -4.510 7.694 1.247 1.00 0.00 C ATOM 400 CG2 ILE A 56 -6.738 7.950 0.124 1.00 0.00 C ATOM 401 CD1 ILE A 56 -4.723 6.379 1.963 1.00 0.00 C ATOM 0 H ILE A 56 -4.791 10.374 2.720 1.00 0.00 H new ATOM 0 HA ILE A 56 -4.860 9.983 -0.180 1.00 0.00 H new ATOM 0 HB ILE A 56 -6.266 8.556 2.114 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -4.131 7.495 0.245 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -3.742 8.263 1.771 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -6.982 6.927 0.410 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -7.650 8.545 0.094 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -6.272 7.950 -0.861 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -3.783 5.829 2.000 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -5.072 6.570 2.978 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -5.467 5.790 1.428 1.00 0.00 H new ATOM 509 N GLY A 63 -8.569 5.432 -1.297 1.00 0.00 N ATOM 510 CA GLY A 63 -7.432 4.541 -1.435 1.00 0.00 C ATOM 511 C GLY A 63 -7.830 3.079 -1.380 1.00 0.00 C ATOM 512 O GLY A 63 -8.939 2.746 -0.962 1.00 0.00 O ATOM 0 HA2 GLY A 63 -6.930 4.742 -2.381 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -6.713 4.749 -0.642 1.00 0.00 H new ATOM 516 N LEU A 64 -6.925 2.205 -1.806 1.00 0.00 N ATOM 517 CA LEU A 64 -7.188 0.770 -1.806 1.00 0.00 C ATOM 518 C LEU A 64 -6.476 0.086 -0.643 1.00 0.00 C ATOM 519 O LEU A 64 -5.253 0.149 -0.529 1.00 0.00 O ATOM 520 CB LEU A 64 -6.739 0.149 -3.130 1.00 0.00 C ATOM 521 CG LEU A 64 -7.280 0.809 -4.399 1.00 0.00 C ATOM 522 CD1 LEU A 64 -6.524 0.315 -5.622 1.00 0.00 C ATOM 523 CD2 LEU A 64 -8.770 0.540 -4.546 1.00 0.00 C ATOM 0 H LEU A 64 -6.003 2.465 -2.156 1.00 0.00 H new ATOM 0 HA LEU A 64 -8.262 0.622 -1.688 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -5.650 0.173 -3.168 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -7.036 -0.900 -3.135 1.00 0.00 H new ATOM 0 HG LEU A 64 -7.132 1.886 -4.317 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -6.923 0.796 -6.515 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -5.467 0.560 -5.520 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -6.639 -0.765 -5.709 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -9.138 1.017 -5.454 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -8.942 -0.535 -4.606 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -9.300 0.945 -3.684 1.00 0.00 H new ATOM 535 N GLN A 65 -7.252 -0.568 0.216 1.00 0.00 N ATOM 536 CA GLN A 65 -6.694 -1.265 1.369 1.00 0.00 C ATOM 537 C GLN A 65 -6.505 -2.748 1.069 1.00 0.00 C ATOM 538 O GLN A 65 -7.460 -3.452 0.738 1.00 0.00 O ATOM 539 CB GLN A 65 -7.605 -1.090 2.586 1.00 0.00 C ATOM 540 CG GLN A 65 -7.137 -1.859 3.811 1.00 0.00 C ATOM 541 CD GLN A 65 -6.172 -1.062 4.667 1.00 0.00 C ATOM 542 OE1 GLN A 65 -4.892 -1.408 4.595 1.00 0.00 O flip ATOM 543 NE2 GLN A 65 -6.573 -0.146 5.385 1.00 0.00 N flip ATOM 0 H GLN A 65 -8.267 -0.630 0.135 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.719 -0.831 1.588 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -7.667 -0.030 2.834 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -8.612 -1.416 2.326 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -8.002 -2.140 4.411 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -6.656 -2.784 3.493 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -7.566 0.086 5.409 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -5.912 0.381 5.956 1.00 0.00 H new ATOM 552 N CYS A 66 -5.268 -3.218 1.187 1.00 0.00 N ATOM 553 CA CYS A 66 -4.952 -4.617 0.928 1.00 0.00 C ATOM 554 C CYS A 66 -5.516 -5.514 2.026 1.00 0.00 C ATOM 555 O CYS A 66 -5.413 -5.199 3.211 1.00 0.00 O ATOM 556 CB CYS A 66 -3.438 -4.810 0.824 1.00 0.00 C ATOM 557 SG CYS A 66 -2.913 -6.553 0.761 1.00 0.00 S ATOM 0 H CYS A 66 -4.467 -2.649 1.461 1.00 0.00 H new ATOM 0 HA CYS A 66 -5.413 -4.898 -0.019 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -3.078 -4.301 -0.070 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -2.962 -4.329 1.678 1.00 0.00 H new ATOM 0 HG CYS A 66 -1.726 -6.630 0.237 1.00 0.00 H new ATOM 562 N GLN A 67 -6.111 -6.632 1.623 1.00 0.00 N ATOM 563 CA GLN A 67 -6.691 -7.574 2.573 1.00 0.00 C ATOM 564 C GLN A 67 -5.669 -8.627 2.988 1.00 0.00 C ATOM 565 O GLN A 67 -6.020 -9.777 3.253 1.00 0.00 O ATOM 566 CB GLN A 67 -7.921 -8.251 1.966 1.00 0.00 C ATOM 567 CG GLN A 67 -8.951 -7.271 1.429 1.00 0.00 C ATOM 568 CD GLN A 67 -10.353 -7.848 1.415 1.00 0.00 C ATOM 569 OE1 GLN A 67 -11.266 -7.306 2.040 1.00 0.00 O ATOM 570 NE2 GLN A 67 -10.533 -8.953 0.701 1.00 0.00 N ATOM 0 H GLN A 67 -6.204 -6.908 0.645 1.00 0.00 H new ATOM 0 HA GLN A 67 -6.993 -7.017 3.460 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -7.602 -8.909 1.158 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -8.390 -8.880 2.723 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -8.940 -6.368 2.039 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -8.673 -6.976 0.417 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -9.749 -9.369 0.198 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -11.455 -9.386 0.655 1.00 0.00 H new ATOM 579 N VAL A 68 -4.402 -8.227 3.042 1.00 0.00 N ATOM 580 CA VAL A 68 -3.329 -9.136 3.425 1.00 0.00 C ATOM 581 C VAL A 68 -2.401 -8.490 4.448 1.00 0.00 C ATOM 582 O VAL A 68 -2.270 -8.970 5.574 1.00 0.00 O ATOM 583 CB VAL A 68 -2.502 -9.575 2.203 1.00 0.00 C ATOM 584 CG1 VAL A 68 -1.474 -10.624 2.601 1.00 0.00 C ATOM 585 CG2 VAL A 68 -3.413 -10.101 1.104 1.00 0.00 C ATOM 0 H VAL A 68 -4.094 -7.279 2.825 1.00 0.00 H new ATOM 0 HA VAL A 68 -3.800 -10.013 3.869 1.00 0.00 H new ATOM 0 HB VAL A 68 -1.969 -8.706 1.817 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -0.899 -10.922 1.724 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -0.802 -10.208 3.351 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -1.984 -11.495 3.013 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -2.811 -10.407 0.248 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -3.976 -10.957 1.476 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -4.106 -9.317 0.799 1.00 0.00 H new ATOM 595 N CYS A 69 -1.758 -7.398 4.048 1.00 0.00 N ATOM 596 CA CYS A 69 -0.841 -6.685 4.929 1.00 0.00 C ATOM 597 C CYS A 69 -1.423 -5.336 5.343 1.00 0.00 C ATOM 598 O CYS A 69 -0.696 -4.441 5.773 1.00 0.00 O ATOM 599 CB CYS A 69 0.508 -6.480 4.237 1.00 0.00 C ATOM 600 SG CYS A 69 0.385 -5.764 2.566 1.00 0.00 S ATOM 0 H CYS A 69 -1.855 -6.988 3.119 1.00 0.00 H new ATOM 0 HA CYS A 69 -0.694 -7.288 5.825 1.00 0.00 H new ATOM 0 HB2 CYS A 69 1.126 -5.829 4.855 1.00 0.00 H new ATOM 0 HB3 CYS A 69 1.021 -7.440 4.173 1.00 0.00 H new ATOM 0 HG CYS A 69 -0.701 -6.189 1.991 1.00 0.00 H new ATOM 605 N SER A 70 -2.738 -5.200 5.210 1.00 0.00 N ATOM 606 CA SER A 70 -3.418 -3.960 5.567 1.00 0.00 C ATOM 607 C SER A 70 -2.704 -2.756 4.961 1.00 0.00 C ATOM 608 O SER A 70 -2.651 -1.683 5.564 1.00 0.00 O ATOM 609 CB SER A 70 -3.491 -3.813 7.088 1.00 0.00 C ATOM 610 OG SER A 70 -4.464 -2.854 7.462 1.00 0.00 O ATOM 0 H SER A 70 -3.354 -5.933 4.858 1.00 0.00 H new ATOM 0 HA SER A 70 -4.430 -4.000 5.165 1.00 0.00 H new ATOM 0 HB2 SER A 70 -3.733 -4.776 7.538 1.00 0.00 H new ATOM 0 HB3 SER A 70 -2.516 -3.516 7.475 1.00 0.00 H new ATOM 0 HG SER A 70 -4.303 -2.018 6.976 1.00 0.00 H new ATOM 616 N PHE A 71 -2.157 -2.940 3.765 1.00 0.00 N ATOM 617 CA PHE A 71 -1.445 -1.870 3.076 1.00 0.00 C ATOM 618 C PHE A 71 -2.409 -1.012 2.262 1.00 0.00 C ATOM 619 O PHE A 71 -2.824 -1.392 1.167 1.00 0.00 O ATOM 620 CB PHE A 71 -0.366 -2.453 2.161 1.00 0.00 C ATOM 621 CG PHE A 71 0.626 -1.433 1.679 1.00 0.00 C ATOM 622 CD1 PHE A 71 1.411 -0.731 2.579 1.00 0.00 C ATOM 623 CD2 PHE A 71 0.774 -1.177 0.325 1.00 0.00 C ATOM 624 CE1 PHE A 71 2.323 0.209 2.138 1.00 0.00 C ATOM 625 CE2 PHE A 71 1.685 -0.240 -0.122 1.00 0.00 C ATOM 626 CZ PHE A 71 2.462 0.454 0.786 1.00 0.00 C ATOM 0 H PHE A 71 -2.193 -3.821 3.252 1.00 0.00 H new ATOM 0 HA PHE A 71 -0.971 -1.239 3.828 1.00 0.00 H new ATOM 0 HB2 PHE A 71 0.165 -3.241 2.695 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -0.844 -2.919 1.299 1.00 0.00 H new ATOM 0 HD1 PHE A 71 1.309 -0.920 3.637 1.00 0.00 H new ATOM 0 HD2 PHE A 71 0.170 -1.717 -0.389 1.00 0.00 H new ATOM 0 HE1 PHE A 71 2.927 0.752 2.850 1.00 0.00 H new ATOM 0 HE2 PHE A 71 1.790 -0.050 -1.180 1.00 0.00 H new ATOM 0 HZ PHE A 71 3.176 1.186 0.439 1.00 0.00 H new ATOM 636 N VAL A 72 -2.761 0.149 2.805 1.00 0.00 N ATOM 637 CA VAL A 72 -3.675 1.063 2.130 1.00 0.00 C ATOM 638 C VAL A 72 -2.922 2.230 1.503 1.00 0.00 C ATOM 639 O VAL A 72 -2.279 3.015 2.201 1.00 0.00 O ATOM 640 CB VAL A 72 -4.737 1.613 3.101 1.00 0.00 C ATOM 641 CG1 VAL A 72 -4.076 2.377 4.238 1.00 0.00 C ATOM 642 CG2 VAL A 72 -5.729 2.497 2.359 1.00 0.00 C ATOM 0 H VAL A 72 -2.427 0.479 3.711 1.00 0.00 H new ATOM 0 HA VAL A 72 -4.172 0.492 1.345 1.00 0.00 H new ATOM 0 HB VAL A 72 -5.283 0.773 3.530 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -4.842 2.758 4.914 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -3.409 1.711 4.785 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -3.503 3.211 3.832 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -6.472 2.877 3.060 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -5.200 3.333 1.902 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -6.226 1.914 1.583 1.00 0.00 H new ATOM 652 N VAL A 73 -3.006 2.340 0.181 1.00 0.00 N ATOM 653 CA VAL A 73 -2.333 3.413 -0.541 1.00 0.00 C ATOM 654 C VAL A 73 -3.180 3.904 -1.710 1.00 0.00 C ATOM 655 O VAL A 73 -4.016 3.170 -2.237 1.00 0.00 O ATOM 656 CB VAL A 73 -0.960 2.959 -1.072 1.00 0.00 C ATOM 657 CG1 VAL A 73 -0.011 2.671 0.081 1.00 0.00 C ATOM 658 CG2 VAL A 73 -1.113 1.737 -1.966 1.00 0.00 C ATOM 0 H VAL A 73 -3.534 1.699 -0.412 1.00 0.00 H new ATOM 0 HA VAL A 73 -2.188 4.228 0.168 1.00 0.00 H new ATOM 0 HB VAL A 73 -0.534 3.766 -1.668 1.00 0.00 H new ATOM 0 HG11 VAL A 73 0.954 2.352 -0.313 1.00 0.00 H new ATOM 0 HG12 VAL A 73 0.121 3.574 0.677 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -0.427 1.881 0.706 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -0.134 1.429 -2.333 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -1.559 0.922 -1.396 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -1.756 1.983 -2.811 1.00 0.00 H new ATOM 668 N HIS A 74 -2.958 5.152 -2.111 1.00 0.00 N ATOM 669 CA HIS A 74 -3.701 5.742 -3.219 1.00 0.00 C ATOM 670 C HIS A 74 -3.984 4.702 -4.298 1.00 0.00 C ATOM 671 O HIS A 74 -3.258 3.717 -4.431 1.00 0.00 O ATOM 672 CB HIS A 74 -2.922 6.914 -3.816 1.00 0.00 C ATOM 673 CG HIS A 74 -2.666 8.023 -2.842 1.00 0.00 C ATOM 674 ND1 HIS A 74 -1.495 8.749 -2.818 1.00 0.00 N ATOM 675 CD2 HIS A 74 -3.441 8.528 -1.853 1.00 0.00 C ATOM 676 CE1 HIS A 74 -1.559 9.652 -1.856 1.00 0.00 C ATOM 677 NE2 HIS A 74 -2.730 9.540 -1.256 1.00 0.00 N ATOM 0 H HIS A 74 -2.270 5.774 -1.686 1.00 0.00 H new ATOM 0 HA HIS A 74 -4.653 6.107 -2.833 1.00 0.00 H new ATOM 0 HB2 HIS A 74 -1.968 6.549 -4.197 1.00 0.00 H new ATOM 0 HB3 HIS A 74 -3.475 7.310 -4.668 1.00 0.00 H new ATOM 0 HD2 HIS A 74 -4.433 8.197 -1.584 1.00 0.00 H new ATOM 0 HE1 HIS A 74 -0.785 10.361 -1.603 1.00 0.00 H new ATOM 0 HE2 HIS A 74 -3.054 10.112 -0.476 1.00 0.00 H new ATOM 685 N ARG A 75 -5.045 4.927 -5.067 1.00 0.00 N ATOM 686 CA ARG A 75 -5.425 4.008 -6.133 1.00 0.00 C ATOM 687 C ARG A 75 -4.304 3.873 -7.160 1.00 0.00 C ATOM 688 O ARG A 75 -3.933 2.765 -7.546 1.00 0.00 O ATOM 689 CB ARG A 75 -6.704 4.491 -6.819 1.00 0.00 C ATOM 690 CG ARG A 75 -7.976 3.951 -6.185 1.00 0.00 C ATOM 691 CD ARG A 75 -9.171 4.110 -7.112 1.00 0.00 C ATOM 692 NE ARG A 75 -9.527 5.512 -7.312 1.00 0.00 N ATOM 693 CZ ARG A 75 -9.940 6.008 -8.473 1.00 0.00 C ATOM 694 NH1 ARG A 75 -10.049 5.218 -9.533 1.00 0.00 N ATOM 695 NH2 ARG A 75 -10.245 7.295 -8.576 1.00 0.00 N ATOM 0 H ARG A 75 -5.656 5.738 -4.971 1.00 0.00 H new ATOM 0 HA ARG A 75 -5.606 3.030 -5.688 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -6.730 5.580 -6.795 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -6.677 4.196 -7.868 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -7.842 2.898 -5.939 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -8.168 4.475 -5.249 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -8.946 3.652 -8.075 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -10.025 3.575 -6.697 1.00 0.00 H new ATOM 0 HE ARG A 75 -9.455 6.146 -6.516 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -9.816 4.228 -9.457 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -10.366 5.601 -10.424 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -10.163 7.905 -7.763 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -10.562 7.674 -9.468 1.00 0.00 H new ATOM 709 N ARG A 76 -3.770 5.009 -7.598 1.00 0.00 N ATOM 710 CA ARG A 76 -2.693 5.017 -8.581 1.00 0.00 C ATOM 711 C ARG A 76 -1.405 4.463 -7.980 1.00 0.00 C ATOM 712 O ARG A 76 -0.664 3.733 -8.639 1.00 0.00 O ATOM 713 CB ARG A 76 -2.458 6.438 -9.098 1.00 0.00 C ATOM 714 CG ARG A 76 -2.058 7.423 -8.012 1.00 0.00 C ATOM 715 CD ARG A 76 -1.449 8.685 -8.602 1.00 0.00 C ATOM 716 NE ARG A 76 -2.444 9.503 -9.292 1.00 0.00 N ATOM 717 CZ ARG A 76 -2.147 10.354 -10.267 1.00 0.00 C ATOM 718 NH1 ARG A 76 -0.891 10.498 -10.667 1.00 0.00 N ATOM 719 NH2 ARG A 76 -3.108 11.062 -10.846 1.00 0.00 N ATOM 0 H ARG A 76 -4.065 5.935 -7.288 1.00 0.00 H new ATOM 0 HA ARG A 76 -2.989 4.379 -9.414 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -1.679 6.414 -9.860 1.00 0.00 H new ATOM 0 HB3 ARG A 76 -3.367 6.794 -9.583 1.00 0.00 H new ATOM 0 HG2 ARG A 76 -2.932 7.684 -7.416 1.00 0.00 H new ATOM 0 HG3 ARG A 76 -1.342 6.953 -7.338 1.00 0.00 H new ATOM 0 HD2 ARG A 76 -0.987 9.270 -7.807 1.00 0.00 H new ATOM 0 HD3 ARG A 76 -0.657 8.413 -9.299 1.00 0.00 H new ATOM 0 HE ARG A 76 -3.420 9.415 -9.009 1.00 0.00 H new ATOM 0 HH11 ARG A 76 -0.150 9.954 -10.225 1.00 0.00 H new ATOM 0 HH12 ARG A 76 -0.666 11.153 -11.416 1.00 0.00 H new ATOM 0 HH21 ARG A 76 -4.076 10.953 -10.542 1.00 0.00 H new ATOM 0 HH22 ARG A 76 -2.879 11.716 -11.595 1.00 0.00 H new ATOM 733 N CYS A 77 -1.143 4.816 -6.726 1.00 0.00 N ATOM 734 CA CYS A 77 0.056 4.355 -6.036 1.00 0.00 C ATOM 735 C CYS A 77 0.142 2.832 -6.052 1.00 0.00 C ATOM 736 O CYS A 77 1.218 2.261 -6.233 1.00 0.00 O ATOM 737 CB CYS A 77 0.065 4.862 -4.592 1.00 0.00 C ATOM 738 SG CYS A 77 0.619 6.589 -4.414 1.00 0.00 S ATOM 0 H CYS A 77 -1.745 5.420 -6.167 1.00 0.00 H new ATOM 0 HA CYS A 77 0.923 4.755 -6.561 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -0.940 4.770 -4.179 1.00 0.00 H new ATOM 0 HB3 CYS A 77 0.714 4.220 -3.997 1.00 0.00 H new ATOM 0 HG CYS A 77 -0.221 7.239 -3.665 1.00 0.00 H new ATOM 743 N HIS A 78 -1.000 2.178 -5.862 1.00 0.00 N ATOM 744 CA HIS A 78 -1.055 0.721 -5.856 1.00 0.00 C ATOM 745 C HIS A 78 -0.124 0.137 -6.914 1.00 0.00 C ATOM 746 O HIS A 78 0.916 -0.436 -6.591 1.00 0.00 O ATOM 747 CB HIS A 78 -2.486 0.242 -6.099 1.00 0.00 C ATOM 748 CG HIS A 78 -2.565 -1.093 -6.774 1.00 0.00 C ATOM 749 ND1 HIS A 78 -1.580 -2.051 -6.663 1.00 0.00 N ATOM 750 CD2 HIS A 78 -3.520 -1.628 -7.569 1.00 0.00 C ATOM 751 CE1 HIS A 78 -1.924 -3.117 -7.363 1.00 0.00 C ATOM 752 NE2 HIS A 78 -3.099 -2.886 -7.922 1.00 0.00 N ATOM 0 H HIS A 78 -1.899 2.634 -5.710 1.00 0.00 H new ATOM 0 HA HIS A 78 -0.725 0.374 -4.877 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -3.009 0.189 -5.144 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -3.009 0.979 -6.708 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -4.442 -1.153 -7.870 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -1.344 -4.023 -7.462 1.00 0.00 H new ATOM 0 HE2 HIS A 78 -3.610 -3.537 -8.519 1.00 0.00 H new ATOM 760 N GLU A 79 -0.505 0.288 -8.179 1.00 0.00 N ATOM 761 CA GLU A 79 0.296 -0.226 -9.284 1.00 0.00 C ATOM 762 C GLU A 79 1.757 0.187 -9.134 1.00 0.00 C ATOM 763 O GLU A 79 2.666 -0.574 -9.468 1.00 0.00 O ATOM 764 CB GLU A 79 -0.254 0.279 -10.619 1.00 0.00 C ATOM 765 CG GLU A 79 -0.183 1.788 -10.775 1.00 0.00 C ATOM 766 CD GLU A 79 -0.282 2.231 -12.223 1.00 0.00 C ATOM 767 OE1 GLU A 79 0.310 1.557 -13.091 1.00 0.00 O ATOM 768 OE2 GLU A 79 -0.952 3.251 -12.486 1.00 0.00 O ATOM 0 H GLU A 79 -1.362 0.762 -8.464 1.00 0.00 H new ATOM 0 HA GLU A 79 0.240 -1.314 -9.265 1.00 0.00 H new ATOM 0 HB2 GLU A 79 0.302 -0.188 -11.432 1.00 0.00 H new ATOM 0 HB3 GLU A 79 -1.292 -0.040 -10.719 1.00 0.00 H new ATOM 0 HG2 GLU A 79 -0.989 2.247 -10.203 1.00 0.00 H new ATOM 0 HG3 GLU A 79 0.754 2.149 -10.352 1.00 0.00 H new ATOM 775 N PHE A 80 1.975 1.397 -8.631 1.00 0.00 N ATOM 776 CA PHE A 80 3.326 1.913 -8.438 1.00 0.00 C ATOM 777 C PHE A 80 4.042 1.158 -7.322 1.00 0.00 C ATOM 778 O PHE A 80 5.264 1.008 -7.344 1.00 0.00 O ATOM 779 CB PHE A 80 3.282 3.407 -8.112 1.00 0.00 C ATOM 780 CG PHE A 80 3.052 4.277 -9.314 1.00 0.00 C ATOM 781 CD1 PHE A 80 3.892 4.198 -10.414 1.00 0.00 C ATOM 782 CD2 PHE A 80 1.997 5.174 -9.345 1.00 0.00 C ATOM 783 CE1 PHE A 80 3.683 4.997 -11.522 1.00 0.00 C ATOM 784 CE2 PHE A 80 1.783 5.975 -10.451 1.00 0.00 C ATOM 785 CZ PHE A 80 2.628 5.887 -11.540 1.00 0.00 C ATOM 0 H PHE A 80 1.234 2.039 -8.349 1.00 0.00 H new ATOM 0 HA PHE A 80 3.880 1.767 -9.365 1.00 0.00 H new ATOM 0 HB2 PHE A 80 2.490 3.589 -7.385 1.00 0.00 H new ATOM 0 HB3 PHE A 80 4.221 3.695 -7.639 1.00 0.00 H new ATOM 0 HD1 PHE A 80 4.719 3.504 -10.405 1.00 0.00 H new ATOM 0 HD2 PHE A 80 1.334 5.248 -8.496 1.00 0.00 H new ATOM 0 HE1 PHE A 80 4.344 4.925 -12.373 1.00 0.00 H new ATOM 0 HE2 PHE A 80 0.956 6.669 -10.464 1.00 0.00 H new ATOM 0 HZ PHE A 80 2.464 6.514 -12.404 1.00 0.00 H new ATOM 795 N VAL A 81 3.273 0.684 -6.348 1.00 0.00 N ATOM 796 CA VAL A 81 3.833 -0.056 -5.223 1.00 0.00 C ATOM 797 C VAL A 81 4.898 -1.042 -5.689 1.00 0.00 C ATOM 798 O VAL A 81 4.621 -1.946 -6.479 1.00 0.00 O ATOM 799 CB VAL A 81 2.739 -0.824 -4.456 1.00 0.00 C ATOM 800 CG1 VAL A 81 3.359 -1.710 -3.386 1.00 0.00 C ATOM 801 CG2 VAL A 81 1.739 0.145 -3.844 1.00 0.00 C ATOM 0 H VAL A 81 2.260 0.799 -6.315 1.00 0.00 H new ATOM 0 HA VAL A 81 4.287 0.677 -4.557 1.00 0.00 H new ATOM 0 HB VAL A 81 2.207 -1.464 -5.160 1.00 0.00 H new ATOM 0 HG11 VAL A 81 2.571 -2.244 -2.855 1.00 0.00 H new ATOM 0 HG12 VAL A 81 4.033 -2.428 -3.854 1.00 0.00 H new ATOM 0 HG13 VAL A 81 3.918 -1.093 -2.682 1.00 0.00 H new ATOM 0 HG21 VAL A 81 0.973 -0.414 -3.306 1.00 0.00 H new ATOM 0 HG22 VAL A 81 2.255 0.812 -3.153 1.00 0.00 H new ATOM 0 HG23 VAL A 81 1.271 0.733 -4.634 1.00 0.00 H new ATOM 811 N THR A 82 6.119 -0.862 -5.196 1.00 0.00 N ATOM 812 CA THR A 82 7.228 -1.735 -5.562 1.00 0.00 C ATOM 813 C THR A 82 7.324 -2.927 -4.617 1.00 0.00 C ATOM 814 O THR A 82 7.477 -4.068 -5.054 1.00 0.00 O ATOM 815 CB THR A 82 8.568 -0.976 -5.551 1.00 0.00 C ATOM 816 OG1 THR A 82 8.767 -0.352 -4.278 1.00 0.00 O ATOM 817 CG2 THR A 82 8.602 0.076 -6.649 1.00 0.00 C ATOM 0 H THR A 82 6.365 -0.119 -4.542 1.00 0.00 H new ATOM 0 HA THR A 82 7.029 -2.091 -6.573 1.00 0.00 H new ATOM 0 HB THR A 82 9.369 -1.693 -5.732 1.00 0.00 H new ATOM 0 HG1 THR A 82 9.622 0.127 -4.279 1.00 0.00 H new ATOM 0 HG21 THR A 82 9.558 0.599 -6.622 1.00 0.00 H new ATOM 0 HG22 THR A 82 8.480 -0.406 -7.619 1.00 0.00 H new ATOM 0 HG23 THR A 82 7.793 0.790 -6.494 1.00 0.00 H new ATOM 825 N PHE A 83 7.233 -2.656 -3.319 1.00 0.00 N ATOM 826 CA PHE A 83 7.311 -3.708 -2.311 1.00 0.00 C ATOM 827 C PHE A 83 6.206 -4.740 -2.517 1.00 0.00 C ATOM 828 O PHE A 83 5.049 -4.389 -2.744 1.00 0.00 O ATOM 829 CB PHE A 83 7.208 -3.107 -0.908 1.00 0.00 C ATOM 830 CG PHE A 83 6.882 -4.117 0.154 1.00 0.00 C ATOM 831 CD1 PHE A 83 7.781 -5.122 0.473 1.00 0.00 C ATOM 832 CD2 PHE A 83 5.676 -4.062 0.834 1.00 0.00 C ATOM 833 CE1 PHE A 83 7.484 -6.053 1.451 1.00 0.00 C ATOM 834 CE2 PHE A 83 5.373 -4.990 1.812 1.00 0.00 C ATOM 835 CZ PHE A 83 6.278 -5.988 2.120 1.00 0.00 C ATOM 0 H PHE A 83 7.105 -1.718 -2.940 1.00 0.00 H new ATOM 0 HA PHE A 83 8.274 -4.207 -2.415 1.00 0.00 H new ATOM 0 HB2 PHE A 83 8.152 -2.622 -0.659 1.00 0.00 H new ATOM 0 HB3 PHE A 83 6.441 -2.332 -0.909 1.00 0.00 H new ATOM 0 HD1 PHE A 83 8.725 -5.179 -0.049 1.00 0.00 H new ATOM 0 HD2 PHE A 83 4.965 -3.285 0.597 1.00 0.00 H new ATOM 0 HE1 PHE A 83 8.194 -6.830 1.691 1.00 0.00 H new ATOM 0 HE2 PHE A 83 4.430 -4.935 2.335 1.00 0.00 H new ATOM 0 HZ PHE A 83 6.042 -6.716 2.883 1.00 0.00 H new ATOM 845 N GLU A 84 6.574 -6.015 -2.435 1.00 0.00 N ATOM 846 CA GLU A 84 5.615 -7.099 -2.613 1.00 0.00 C ATOM 847 C GLU A 84 4.882 -7.397 -1.308 1.00 0.00 C ATOM 848 O GLU A 84 5.289 -6.945 -0.237 1.00 0.00 O ATOM 849 CB GLU A 84 6.323 -8.360 -3.113 1.00 0.00 C ATOM 850 CG GLU A 84 5.375 -9.416 -3.655 1.00 0.00 C ATOM 851 CD GLU A 84 6.028 -10.309 -4.693 1.00 0.00 C ATOM 852 OE1 GLU A 84 6.438 -9.786 -5.750 1.00 0.00 O ATOM 853 OE2 GLU A 84 6.128 -11.529 -4.448 1.00 0.00 O ATOM 0 H GLU A 84 7.528 -6.322 -2.247 1.00 0.00 H new ATOM 0 HA GLU A 84 4.883 -6.783 -3.357 1.00 0.00 H new ATOM 0 HB2 GLU A 84 7.031 -8.083 -3.895 1.00 0.00 H new ATOM 0 HB3 GLU A 84 6.903 -8.789 -2.296 1.00 0.00 H new ATOM 0 HG2 GLU A 84 5.011 -10.029 -2.831 1.00 0.00 H new ATOM 0 HG3 GLU A 84 4.507 -8.927 -4.096 1.00 0.00 H new ATOM 860 N CYS A 85 3.799 -8.161 -1.406 1.00 0.00 N ATOM 861 CA CYS A 85 3.008 -8.520 -0.235 1.00 0.00 C ATOM 862 C CYS A 85 3.682 -9.638 0.555 1.00 0.00 C ATOM 863 O CYS A 85 4.114 -10.649 0.002 1.00 0.00 O ATOM 864 CB CYS A 85 1.603 -8.954 -0.657 1.00 0.00 C ATOM 865 SG CYS A 85 0.345 -8.775 0.649 1.00 0.00 S ATOM 0 H CYS A 85 3.449 -8.543 -2.285 1.00 0.00 H new ATOM 0 HA CYS A 85 2.933 -7.641 0.405 1.00 0.00 H new ATOM 0 HB2 CYS A 85 1.298 -8.367 -1.523 1.00 0.00 H new ATOM 0 HB3 CYS A 85 1.636 -9.996 -0.974 1.00 0.00 H new ATOM 0 HG CYS A 85 0.474 -7.614 1.219 1.00 0.00 H new ATOM 870 N PRO A 86 3.773 -9.453 1.880 1.00 0.00 N ATOM 871 CA PRO A 86 4.392 -10.435 2.776 1.00 0.00 C ATOM 872 C PRO A 86 3.557 -11.703 2.911 1.00 0.00 C ATOM 873 O PRO A 86 4.092 -12.810 2.947 1.00 0.00 O ATOM 874 CB PRO A 86 4.466 -9.697 4.115 1.00 0.00 C ATOM 875 CG PRO A 86 3.375 -8.684 4.050 1.00 0.00 C ATOM 876 CD PRO A 86 3.279 -8.271 2.607 1.00 0.00 C ATOM 0 HA PRO A 86 5.361 -10.771 2.406 1.00 0.00 H new ATOM 0 HB2 PRO A 86 4.322 -10.380 4.952 1.00 0.00 H new ATOM 0 HB3 PRO A 86 5.438 -9.224 4.253 1.00 0.00 H new ATOM 0 HG2 PRO A 86 2.432 -9.104 4.399 1.00 0.00 H new ATOM 0 HG3 PRO A 86 3.599 -7.828 4.687 1.00 0.00 H new ATOM 0 HD2 PRO A 86 2.255 -8.026 2.327 1.00 0.00 H new ATOM 0 HD3 PRO A 86 3.886 -7.389 2.400 1.00 0.00 H new ATOM 884 N GLY A 87 2.240 -11.534 2.986 1.00 0.00 N ATOM 885 CA GLY A 87 1.352 -12.674 3.117 1.00 0.00 C ATOM 886 C GLY A 87 1.222 -13.458 1.826 1.00 0.00 C ATOM 887 O GLY A 87 1.483 -14.661 1.793 1.00 0.00 O ATOM 0 H GLY A 87 1.773 -10.628 2.958 1.00 0.00 H new ATOM 0 HA2 GLY A 87 1.724 -13.332 3.902 1.00 0.00 H new ATOM 0 HA3 GLY A 87 0.367 -12.329 3.430 1.00 0.00 H new ATOM 891 N ALA A 88 0.814 -12.777 0.760 1.00 0.00 N ATOM 892 CA ALA A 88 0.650 -13.418 -0.539 1.00 0.00 C ATOM 893 C ALA A 88 1.981 -13.950 -1.061 1.00 0.00 C ATOM 894 O ALA A 88 2.074 -15.098 -1.494 1.00 0.00 O ATOM 895 CB ALA A 88 0.043 -12.442 -1.536 1.00 0.00 C ATOM 0 H ALA A 88 0.591 -11.782 0.770 1.00 0.00 H new ATOM 0 HA ALA A 88 -0.027 -14.264 -0.416 1.00 0.00 H new ATOM 0 HB1 ALA A 88 -0.074 -12.934 -2.502 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -0.932 -12.113 -1.176 1.00 0.00 H new ATOM 0 HB3 ALA A 88 0.699 -11.579 -1.646 1.00 0.00 H new