USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=15 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 36 HIS : no HD1:sc= -2.2 K(o=-9.2,f=-10) USER MOD Set 1.2: A 66 CYS SG : rot 161:sc= -2.33 USER MOD Set 1.3: A 69 CYS SG : rot -39:sc= -1.67 USER MOD Set 1.4: A 85 CYS SG : rot 57:sc= -3 USER MOD Set 2.1: A 49 CYS SG : rot 161:sc= -0.872 USER MOD Set 2.2: A 51 HIS : no HD1:sc= -0.631 X(o=-7.8,f=-7.3) USER MOD Set 2.3: A 52 CYS SG : rot -46:sc= -1.95 USER MOD Set 2.4: A 74 HIS : no HD1:sc= -4.33! C(o=-7.8!,f=-14!) USER MOD Set 2.5: A 77 CYS SG : rot 127:sc= -0.0351 USER MOD Single : A 37 LYS NZ :NH3+ 158:sc= -0.0303 (180deg=-0.334) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -136:sc= -1.1 (180deg=-3.24!) USER MOD Single : A 45 GLN : amide:sc= -0.0806 K(o=-0.081,f=-2.3!) USER MOD Single : A 47 THR OG1 : rot 179:sc= 0.767 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.125 USER MOD Single : A 65 GLN : amide:sc= -9.92! C(o=-9.9!,f=-29!) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 70 SER OG : rot 15:sc= 0.503 USER MOD Single : A 78 HIS : no HE2:sc= -5.66! C(o=-5.7!,f=-13!) USER MOD Single : A 82 THR OG1 : rot 180:sc=0.000368 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 35 -0.656 -7.379 -8.309 1.00 0.00 N ATOM 60 CA GLY A 35 -0.492 -6.545 -7.132 1.00 0.00 C ATOM 61 C GLY A 35 -1.203 -7.110 -5.918 1.00 0.00 C ATOM 62 O GLY A 35 -1.794 -8.189 -5.981 1.00 0.00 O ATOM 0 HA2 GLY A 35 0.570 -6.439 -6.911 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.875 -5.546 -7.342 1.00 0.00 H new ATOM 66 N HIS A 36 -1.146 -6.380 -4.809 1.00 0.00 N ATOM 67 CA HIS A 36 -1.789 -6.815 -3.574 1.00 0.00 C ATOM 68 C HIS A 36 -3.282 -7.044 -3.790 1.00 0.00 C ATOM 69 O HIS A 36 -3.812 -6.775 -4.868 1.00 0.00 O ATOM 70 CB HIS A 36 -1.575 -5.778 -2.470 1.00 0.00 C ATOM 71 CG HIS A 36 -0.163 -5.712 -1.976 1.00 0.00 C ATOM 72 ND1 HIS A 36 0.170 -5.770 -0.639 1.00 0.00 N ATOM 73 CD2 HIS A 36 1.006 -5.594 -2.648 1.00 0.00 C ATOM 74 CE1 HIS A 36 1.482 -5.689 -0.510 1.00 0.00 C ATOM 75 NE2 HIS A 36 2.013 -5.581 -1.715 1.00 0.00 N ATOM 0 H HIS A 36 -0.662 -5.485 -4.740 1.00 0.00 H new ATOM 0 HA HIS A 36 -1.335 -7.758 -3.270 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -1.867 -4.796 -2.843 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -2.234 -6.009 -1.633 1.00 0.00 H new ATOM 0 HD2 HIS A 36 1.125 -5.523 -3.719 1.00 0.00 H new ATOM 0 HE1 HIS A 36 2.028 -5.708 0.422 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.009 -5.501 -1.919 1.00 0.00 H new ATOM 83 N LYS A 37 -3.954 -7.544 -2.758 1.00 0.00 N ATOM 84 CA LYS A 37 -5.385 -7.810 -2.834 1.00 0.00 C ATOM 85 C LYS A 37 -6.187 -6.521 -2.688 1.00 0.00 C ATOM 86 O LYS A 37 -7.179 -6.474 -1.960 1.00 0.00 O ATOM 87 CB LYS A 37 -5.798 -8.806 -1.748 1.00 0.00 C ATOM 88 CG LYS A 37 -5.270 -10.211 -1.978 1.00 0.00 C ATOM 89 CD LYS A 37 -5.967 -10.885 -3.148 1.00 0.00 C ATOM 90 CE LYS A 37 -5.982 -12.397 -2.992 1.00 0.00 C ATOM 91 NZ LYS A 37 -6.865 -12.831 -1.874 1.00 0.00 N ATOM 0 H LYS A 37 -3.530 -7.773 -1.859 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.597 -8.240 -3.813 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.441 -8.447 -0.783 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.886 -8.840 -1.693 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -4.197 -10.171 -2.167 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.413 -10.806 -1.076 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.990 -10.516 -3.225 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.461 -10.619 -4.076 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -6.321 -12.855 -3.921 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -4.968 -12.754 -2.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -7.148 -13.821 -2.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.352 -12.746 -0.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.713 -12.229 -1.848 1.00 0.00 H new ATOM 105 N PHE A 38 -5.751 -5.476 -3.384 1.00 0.00 N ATOM 106 CA PHE A 38 -6.429 -4.186 -3.332 1.00 0.00 C ATOM 107 C PHE A 38 -7.923 -4.345 -3.597 1.00 0.00 C ATOM 108 O PHE A 38 -8.330 -5.048 -4.523 1.00 0.00 O ATOM 109 CB PHE A 38 -5.818 -3.223 -4.352 1.00 0.00 C ATOM 110 CG PHE A 38 -4.433 -2.767 -3.991 1.00 0.00 C ATOM 111 CD1 PHE A 38 -4.211 -2.028 -2.840 1.00 0.00 C ATOM 112 CD2 PHE A 38 -3.354 -3.076 -4.803 1.00 0.00 C ATOM 113 CE1 PHE A 38 -2.938 -1.606 -2.505 1.00 0.00 C ATOM 114 CE2 PHE A 38 -2.079 -2.657 -4.473 1.00 0.00 C ATOM 115 CZ PHE A 38 -1.871 -1.921 -3.323 1.00 0.00 C ATOM 0 H PHE A 38 -4.931 -5.497 -3.991 1.00 0.00 H new ATOM 0 HA PHE A 38 -6.298 -3.775 -2.331 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -5.789 -3.709 -5.327 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.465 -2.351 -4.450 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -5.042 -1.779 -2.197 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -3.511 -3.651 -5.704 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.778 -1.031 -1.605 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.246 -2.905 -5.114 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.875 -1.592 -3.064 1.00 0.00 H new ATOM 125 N THR A 39 -8.737 -3.687 -2.778 1.00 0.00 N ATOM 126 CA THR A 39 -10.186 -3.756 -2.921 1.00 0.00 C ATOM 127 C THR A 39 -10.824 -2.387 -2.715 1.00 0.00 C ATOM 128 O THR A 39 -10.638 -1.755 -1.676 1.00 0.00 O ATOM 129 CB THR A 39 -10.802 -4.754 -1.923 1.00 0.00 C ATOM 130 OG1 THR A 39 -12.230 -4.650 -1.946 1.00 0.00 O ATOM 131 CG2 THR A 39 -10.293 -4.494 -0.514 1.00 0.00 C ATOM 0 H THR A 39 -8.417 -3.100 -2.008 1.00 0.00 H new ATOM 0 HA THR A 39 -10.388 -4.098 -3.936 1.00 0.00 H new ATOM 0 HB THR A 39 -10.506 -5.760 -2.219 1.00 0.00 H new ATOM 0 HG1 THR A 39 -12.615 -5.289 -1.310 1.00 0.00 H new ATOM 0 HG21 THR A 39 -10.742 -5.211 0.173 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.209 -4.602 -0.493 1.00 0.00 H new ATOM 0 HG23 THR A 39 -10.563 -3.483 -0.210 1.00 0.00 H new ATOM 139 N ALA A 40 -11.579 -1.935 -3.711 1.00 0.00 N ATOM 140 CA ALA A 40 -12.248 -0.642 -3.637 1.00 0.00 C ATOM 141 C ALA A 40 -13.151 -0.561 -2.411 1.00 0.00 C ATOM 142 O ALA A 40 -14.055 -1.380 -2.238 1.00 0.00 O ATOM 143 CB ALA A 40 -13.051 -0.390 -4.904 1.00 0.00 C ATOM 0 H ALA A 40 -11.743 -2.445 -4.579 1.00 0.00 H new ATOM 0 HA ALA A 40 -11.484 0.130 -3.545 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -13.545 0.579 -4.835 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -12.383 -0.396 -5.765 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -13.801 -1.172 -5.021 1.00 0.00 H new ATOM 149 N ARG A 41 -12.901 0.430 -1.562 1.00 0.00 N ATOM 150 CA ARG A 41 -13.691 0.617 -0.351 1.00 0.00 C ATOM 151 C ARG A 41 -13.648 2.071 0.108 1.00 0.00 C ATOM 152 O ARG A 41 -12.596 2.710 0.085 1.00 0.00 O ATOM 153 CB ARG A 41 -13.178 -0.296 0.764 1.00 0.00 C ATOM 154 CG ARG A 41 -11.734 -0.027 1.156 1.00 0.00 C ATOM 155 CD ARG A 41 -11.180 -1.135 2.037 1.00 0.00 C ATOM 156 NE ARG A 41 -11.834 -1.176 3.342 1.00 0.00 N ATOM 157 CZ ARG A 41 -11.957 -2.282 4.068 1.00 0.00 C ATOM 158 NH1 ARG A 41 -11.473 -3.431 3.618 1.00 0.00 N ATOM 159 NH2 ARG A 41 -12.565 -2.239 5.246 1.00 0.00 N ATOM 0 H ARG A 41 -12.157 1.116 -1.690 1.00 0.00 H new ATOM 0 HA ARG A 41 -14.725 0.357 -0.578 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -13.812 -0.175 1.642 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -13.271 -1.334 0.444 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -11.123 0.065 0.258 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -11.670 0.925 1.683 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -11.309 -2.095 1.537 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -10.109 -0.988 2.173 1.00 0.00 H new ATOM 0 HE ARG A 41 -12.217 -0.308 3.717 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -11.005 -3.468 2.713 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -11.569 -4.279 4.177 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -12.939 -1.356 5.595 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -12.659 -3.088 5.803 1.00 0.00 H new ATOM 173 N PHE A 42 -14.799 2.589 0.524 1.00 0.00 N ATOM 174 CA PHE A 42 -14.893 3.969 0.987 1.00 0.00 C ATOM 175 C PHE A 42 -14.158 4.150 2.312 1.00 0.00 C ATOM 176 O PHE A 42 -14.059 3.219 3.112 1.00 0.00 O ATOM 177 CB PHE A 42 -16.360 4.377 1.145 1.00 0.00 C ATOM 178 CG PHE A 42 -17.170 3.402 1.951 1.00 0.00 C ATOM 179 CD1 PHE A 42 -17.263 3.530 3.327 1.00 0.00 C ATOM 180 CD2 PHE A 42 -17.837 2.358 1.331 1.00 0.00 C ATOM 181 CE1 PHE A 42 -18.009 2.635 4.071 1.00 0.00 C ATOM 182 CE2 PHE A 42 -18.584 1.460 2.070 1.00 0.00 C ATOM 183 CZ PHE A 42 -18.669 1.598 3.442 1.00 0.00 C ATOM 0 H PHE A 42 -15.679 2.074 0.550 1.00 0.00 H new ATOM 0 HA PHE A 42 -14.423 4.609 0.241 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -16.407 5.357 1.620 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -16.809 4.480 0.157 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -16.747 4.338 3.824 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -17.773 2.245 0.259 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -18.076 2.747 5.143 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -19.101 0.651 1.575 1.00 0.00 H new ATOM 0 HZ PHE A 42 -19.251 0.896 4.021 1.00 0.00 H new ATOM 193 N PHE A 43 -13.643 5.354 2.536 1.00 0.00 N ATOM 194 CA PHE A 43 -12.914 5.658 3.762 1.00 0.00 C ATOM 195 C PHE A 43 -13.494 6.892 4.447 1.00 0.00 C ATOM 196 O PHE A 43 -13.228 8.024 4.042 1.00 0.00 O ATOM 197 CB PHE A 43 -11.431 5.879 3.458 1.00 0.00 C ATOM 198 CG PHE A 43 -10.665 4.603 3.253 1.00 0.00 C ATOM 199 CD1 PHE A 43 -10.306 3.814 4.334 1.00 0.00 C ATOM 200 CD2 PHE A 43 -10.304 4.194 1.980 1.00 0.00 C ATOM 201 CE1 PHE A 43 -9.601 2.639 4.148 1.00 0.00 C ATOM 202 CE2 PHE A 43 -9.600 3.020 1.788 1.00 0.00 C ATOM 203 CZ PHE A 43 -9.247 2.242 2.874 1.00 0.00 C ATOM 0 H PHE A 43 -13.717 6.135 1.885 1.00 0.00 H new ATOM 0 HA PHE A 43 -13.016 4.808 4.436 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -11.339 6.496 2.564 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -10.979 6.437 4.278 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -10.580 4.120 5.333 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -10.576 4.799 1.128 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -9.328 2.032 4.999 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -9.326 2.711 0.790 1.00 0.00 H new ATOM 0 HZ PHE A 43 -8.695 1.325 2.727 1.00 0.00 H new ATOM 213 N LYS A 44 -14.288 6.665 5.488 1.00 0.00 N ATOM 214 CA LYS A 44 -14.906 7.757 6.232 1.00 0.00 C ATOM 215 C LYS A 44 -13.846 8.684 6.819 1.00 0.00 C ATOM 216 O LYS A 44 -13.931 9.904 6.680 1.00 0.00 O ATOM 217 CB LYS A 44 -15.790 7.202 7.351 1.00 0.00 C ATOM 218 CG LYS A 44 -16.471 8.279 8.178 1.00 0.00 C ATOM 219 CD LYS A 44 -17.654 8.884 7.440 1.00 0.00 C ATOM 220 CE LYS A 44 -18.864 7.962 7.476 1.00 0.00 C ATOM 221 NZ LYS A 44 -18.824 6.952 6.383 1.00 0.00 N ATOM 0 H LYS A 44 -14.519 5.734 5.836 1.00 0.00 H new ATOM 0 HA LYS A 44 -15.523 8.331 5.541 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -16.551 6.555 6.915 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -15.182 6.580 8.009 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -16.809 7.854 9.123 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -15.753 9.062 8.420 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -17.912 9.843 7.889 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -17.376 9.081 6.405 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -18.905 7.453 8.439 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -19.775 8.555 7.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -19.765 6.876 5.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -18.131 7.245 5.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -18.548 6.028 6.774 1.00 0.00 H new ATOM 235 N GLN A 45 -12.849 8.097 7.473 1.00 0.00 N ATOM 236 CA GLN A 45 -11.773 8.871 8.079 1.00 0.00 C ATOM 237 C GLN A 45 -10.591 9.000 7.125 1.00 0.00 C ATOM 238 O GLN A 45 -10.462 8.255 6.153 1.00 0.00 O ATOM 239 CB GLN A 45 -11.320 8.218 9.386 1.00 0.00 C ATOM 240 CG GLN A 45 -12.048 8.743 10.613 1.00 0.00 C ATOM 241 CD GLN A 45 -13.288 7.937 10.946 1.00 0.00 C ATOM 242 OE1 GLN A 45 -13.645 7.001 10.229 1.00 0.00 O ATOM 243 NE2 GLN A 45 -13.952 8.295 12.038 1.00 0.00 N ATOM 0 H GLN A 45 -12.764 7.088 7.597 1.00 0.00 H new ATOM 0 HA GLN A 45 -12.154 9.870 8.293 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -11.473 7.141 9.316 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -10.250 8.381 9.512 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -11.370 8.729 11.467 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -12.329 9.783 10.447 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -13.621 9.077 12.603 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -14.794 7.788 12.312 1.00 0.00 H new ATOM 252 N PRO A 46 -9.706 9.968 7.406 1.00 0.00 N ATOM 253 CA PRO A 46 -8.518 10.218 6.584 1.00 0.00 C ATOM 254 C PRO A 46 -7.484 9.103 6.705 1.00 0.00 C ATOM 255 O PRO A 46 -6.885 8.909 7.764 1.00 0.00 O ATOM 256 CB PRO A 46 -7.962 11.526 7.152 1.00 0.00 C ATOM 257 CG PRO A 46 -8.452 11.567 8.558 1.00 0.00 C ATOM 258 CD PRO A 46 -9.796 10.893 8.548 1.00 0.00 C ATOM 0 HA PRO A 46 -8.760 10.267 5.522 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -6.873 11.544 7.112 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.316 12.386 6.584 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.762 11.052 9.227 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.533 12.594 8.913 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -9.986 10.362 9.481 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -10.605 11.612 8.420 1.00 0.00 H new ATOM 266 N THR A 47 -7.279 8.371 5.614 1.00 0.00 N ATOM 267 CA THR A 47 -6.319 7.275 5.599 1.00 0.00 C ATOM 268 C THR A 47 -4.934 7.763 5.190 1.00 0.00 C ATOM 269 O THR A 47 -4.802 8.732 4.442 1.00 0.00 O ATOM 270 CB THR A 47 -6.760 6.155 4.637 1.00 0.00 C ATOM 271 OG1 THR A 47 -8.110 5.769 4.921 1.00 0.00 O ATOM 272 CG2 THR A 47 -5.845 4.946 4.759 1.00 0.00 C ATOM 0 H THR A 47 -7.765 8.518 4.730 1.00 0.00 H new ATOM 0 HA THR A 47 -6.277 6.878 6.613 1.00 0.00 H new ATOM 0 HB THR A 47 -6.698 6.536 3.618 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.389 5.070 4.294 1.00 0.00 H new ATOM 0 HG21 THR A 47 -6.176 4.168 4.071 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.823 5.237 4.514 1.00 0.00 H new ATOM 0 HG23 THR A 47 -5.879 4.565 5.780 1.00 0.00 H new ATOM 280 N PHE A 48 -3.903 7.086 5.685 1.00 0.00 N ATOM 281 CA PHE A 48 -2.527 7.451 5.372 1.00 0.00 C ATOM 282 C PHE A 48 -1.938 6.508 4.326 1.00 0.00 C ATOM 283 O PHE A 48 -1.964 5.288 4.489 1.00 0.00 O ATOM 284 CB PHE A 48 -1.669 7.426 6.638 1.00 0.00 C ATOM 285 CG PHE A 48 -0.192 7.449 6.363 1.00 0.00 C ATOM 286 CD1 PHE A 48 0.510 6.269 6.176 1.00 0.00 C ATOM 287 CD2 PHE A 48 0.494 8.651 6.290 1.00 0.00 C ATOM 288 CE1 PHE A 48 1.868 6.287 5.922 1.00 0.00 C ATOM 289 CE2 PHE A 48 1.852 8.675 6.036 1.00 0.00 C ATOM 290 CZ PHE A 48 2.540 7.492 5.853 1.00 0.00 C ATOM 0 H PHE A 48 -3.995 6.281 6.305 1.00 0.00 H new ATOM 0 HA PHE A 48 -2.530 8.462 4.964 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -1.928 8.283 7.260 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -1.909 6.531 7.212 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -0.010 5.324 6.229 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.039 9.579 6.433 1.00 0.00 H new ATOM 0 HE1 PHE A 48 2.403 5.360 5.778 1.00 0.00 H new ATOM 0 HE2 PHE A 48 2.375 9.618 5.981 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.602 7.509 5.656 1.00 0.00 H new ATOM 300 N CYS A 49 -1.408 7.083 3.252 1.00 0.00 N ATOM 301 CA CYS A 49 -0.814 6.296 2.178 1.00 0.00 C ATOM 302 C CYS A 49 0.578 5.807 2.568 1.00 0.00 C ATOM 303 O CYS A 49 1.505 6.602 2.727 1.00 0.00 O ATOM 304 CB CYS A 49 -0.734 7.124 0.894 1.00 0.00 C ATOM 305 SG CYS A 49 -0.215 6.175 -0.572 1.00 0.00 S ATOM 0 H CYS A 49 -1.378 8.091 3.102 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.450 5.428 2.003 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.710 7.568 0.699 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.035 7.946 1.048 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.561 6.816 -1.649 1.00 0.00 H new ATOM 310 N SER A 50 0.717 4.494 2.721 1.00 0.00 N ATOM 311 CA SER A 50 1.994 3.899 3.096 1.00 0.00 C ATOM 312 C SER A 50 2.908 3.763 1.882 1.00 0.00 C ATOM 313 O SER A 50 3.637 2.780 1.746 1.00 0.00 O ATOM 314 CB SER A 50 1.774 2.528 3.739 1.00 0.00 C ATOM 315 OG SER A 50 2.835 2.200 4.619 1.00 0.00 O ATOM 0 H SER A 50 -0.039 3.822 2.591 1.00 0.00 H new ATOM 0 HA SER A 50 2.475 4.558 3.819 1.00 0.00 H new ATOM 0 HB2 SER A 50 0.831 2.527 4.285 1.00 0.00 H new ATOM 0 HB3 SER A 50 1.694 1.768 2.962 1.00 0.00 H new ATOM 0 HG SER A 50 2.669 1.320 5.018 1.00 0.00 H new ATOM 321 N HIS A 51 2.863 4.757 1.001 1.00 0.00 N ATOM 322 CA HIS A 51 3.686 4.750 -0.203 1.00 0.00 C ATOM 323 C HIS A 51 4.371 6.099 -0.400 1.00 0.00 C ATOM 324 O HIS A 51 5.577 6.165 -0.642 1.00 0.00 O ATOM 325 CB HIS A 51 2.834 4.414 -1.427 1.00 0.00 C ATOM 326 CG HIS A 51 3.602 4.427 -2.713 1.00 0.00 C ATOM 327 ND1 HIS A 51 3.931 3.281 -3.405 1.00 0.00 N ATOM 328 CD2 HIS A 51 4.104 5.457 -3.434 1.00 0.00 C ATOM 329 CE1 HIS A 51 4.604 3.605 -4.494 1.00 0.00 C ATOM 330 NE2 HIS A 51 4.722 4.920 -4.536 1.00 0.00 N ATOM 0 H HIS A 51 2.265 5.578 1.098 1.00 0.00 H new ATOM 0 HA HIS A 51 4.454 3.986 -0.084 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.388 3.429 -1.290 1.00 0.00 H new ATOM 0 HB3 HIS A 51 2.014 5.129 -1.496 1.00 0.00 H new ATOM 0 HD2 HIS A 51 4.032 6.506 -3.188 1.00 0.00 H new ATOM 0 HE1 HIS A 51 4.992 2.912 -5.226 1.00 0.00 H new ATOM 0 HE2 HIS A 51 5.195 5.450 -5.268 1.00 0.00 H new ATOM 338 N CYS A 52 3.595 7.172 -0.297 1.00 0.00 N ATOM 339 CA CYS A 52 4.126 8.520 -0.465 1.00 0.00 C ATOM 340 C CYS A 52 3.917 9.348 0.800 1.00 0.00 C ATOM 341 O CYS A 52 3.863 10.578 0.749 1.00 0.00 O ATOM 342 CB CYS A 52 3.457 9.209 -1.656 1.00 0.00 C ATOM 343 SG CYS A 52 1.642 9.303 -1.537 1.00 0.00 S ATOM 0 H CYS A 52 2.595 7.135 -0.098 1.00 0.00 H new ATOM 0 HA CYS A 52 5.197 8.442 -0.654 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.857 10.219 -1.750 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.723 8.675 -2.568 1.00 0.00 H new ATOM 0 HG CYS A 52 1.170 8.147 -1.176 1.00 0.00 H new ATOM 348 N THR A 53 3.799 8.666 1.935 1.00 0.00 N ATOM 349 CA THR A 53 3.596 9.338 3.212 1.00 0.00 C ATOM 350 C THR A 53 2.675 10.543 3.059 1.00 0.00 C ATOM 351 O THR A 53 2.970 11.629 3.558 1.00 0.00 O ATOM 352 CB THR A 53 4.932 9.801 3.823 1.00 0.00 C ATOM 353 OG1 THR A 53 5.635 10.630 2.891 1.00 0.00 O ATOM 354 CG2 THR A 53 5.796 8.608 4.201 1.00 0.00 C ATOM 0 H THR A 53 3.841 7.649 1.996 1.00 0.00 H new ATOM 0 HA THR A 53 3.132 8.612 3.880 1.00 0.00 H new ATOM 0 HB THR A 53 4.715 10.373 4.725 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.483 10.922 3.287 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.734 8.960 4.630 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.270 7.995 4.932 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.004 8.013 3.312 1.00 0.00 H new ATOM 362 N ASP A 54 1.559 10.345 2.367 1.00 0.00 N ATOM 363 CA ASP A 54 0.593 11.416 2.149 1.00 0.00 C ATOM 364 C ASP A 54 -0.821 10.949 2.482 1.00 0.00 C ATOM 365 O ASP A 54 -1.082 9.750 2.581 1.00 0.00 O ATOM 366 CB ASP A 54 0.656 11.902 0.701 1.00 0.00 C ATOM 367 CG ASP A 54 -0.412 12.932 0.388 1.00 0.00 C ATOM 368 OD1 ASP A 54 -0.351 14.042 0.958 1.00 0.00 O ATOM 369 OD2 ASP A 54 -1.308 12.628 -0.426 1.00 0.00 O ATOM 0 H ASP A 54 1.300 9.452 1.947 1.00 0.00 H new ATOM 0 HA ASP A 54 0.848 12.243 2.812 1.00 0.00 H new ATOM 0 HB2 ASP A 54 1.639 12.332 0.508 1.00 0.00 H new ATOM 0 HB3 ASP A 54 0.543 11.051 0.030 1.00 0.00 H new ATOM 374 N PHE A 55 -1.729 11.904 2.653 1.00 0.00 N ATOM 375 CA PHE A 55 -3.116 11.590 2.976 1.00 0.00 C ATOM 376 C PHE A 55 -3.878 11.149 1.730 1.00 0.00 C ATOM 377 O PHE A 55 -3.572 11.579 0.618 1.00 0.00 O ATOM 378 CB PHE A 55 -3.802 12.805 3.604 1.00 0.00 C ATOM 379 CG PHE A 55 -3.571 14.082 2.849 1.00 0.00 C ATOM 380 CD1 PHE A 55 -4.406 14.446 1.804 1.00 0.00 C ATOM 381 CD2 PHE A 55 -2.518 14.919 3.182 1.00 0.00 C ATOM 382 CE1 PHE A 55 -4.196 15.620 1.107 1.00 0.00 C ATOM 383 CE2 PHE A 55 -2.303 16.095 2.488 1.00 0.00 C ATOM 384 CZ PHE A 55 -3.142 16.445 1.449 1.00 0.00 C ATOM 0 H PHE A 55 -1.530 12.901 2.573 1.00 0.00 H new ATOM 0 HA PHE A 55 -3.120 10.768 3.692 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -4.874 12.616 3.663 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -3.443 12.927 4.626 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -5.231 13.804 1.532 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -1.858 14.649 3.993 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -4.855 15.893 0.296 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -1.480 16.739 2.758 1.00 0.00 H new ATOM 0 HZ PHE A 55 -2.975 17.362 0.904 1.00 0.00 H new ATOM 394 N ILE A 56 -4.872 10.289 1.925 1.00 0.00 N ATOM 395 CA ILE A 56 -5.678 9.790 0.819 1.00 0.00 C ATOM 396 C ILE A 56 -7.008 10.531 0.729 1.00 0.00 C ATOM 397 O ILE A 56 -7.436 10.928 -0.355 1.00 0.00 O ATOM 398 CB ILE A 56 -5.954 8.281 0.958 1.00 0.00 C ATOM 399 CG1 ILE A 56 -4.641 7.495 0.922 1.00 0.00 C ATOM 400 CG2 ILE A 56 -6.890 7.809 -0.144 1.00 0.00 C ATOM 401 CD1 ILE A 56 -4.762 6.091 1.471 1.00 0.00 C ATOM 0 H ILE A 56 -5.138 9.923 2.839 1.00 0.00 H new ATOM 0 HA ILE A 56 -5.105 9.964 -0.091 1.00 0.00 H new ATOM 0 HB ILE A 56 -6.437 8.102 1.919 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -4.285 7.445 -0.107 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -3.887 8.036 1.494 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -7.075 6.741 -0.032 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -7.834 8.350 -0.076 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -6.433 7.998 -1.115 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -3.794 5.593 1.414 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -5.088 6.134 2.510 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -5.492 5.533 0.885 1.00 0.00 H new ATOM 509 N GLY A 63 -8.935 5.272 -1.614 1.00 0.00 N ATOM 510 CA GLY A 63 -7.773 4.442 -1.871 1.00 0.00 C ATOM 511 C GLY A 63 -8.116 2.967 -1.931 1.00 0.00 C ATOM 512 O GLY A 63 -9.279 2.599 -2.108 1.00 0.00 O ATOM 0 HA2 GLY A 63 -7.316 4.744 -2.813 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -7.032 4.608 -1.089 1.00 0.00 H new ATOM 516 N LEU A 64 -7.104 2.119 -1.786 1.00 0.00 N ATOM 517 CA LEU A 64 -7.304 0.674 -1.827 1.00 0.00 C ATOM 518 C LEU A 64 -6.469 -0.022 -0.757 1.00 0.00 C ATOM 519 O LEU A 64 -5.241 0.045 -0.774 1.00 0.00 O ATOM 520 CB LEU A 64 -6.941 0.128 -3.209 1.00 0.00 C ATOM 521 CG LEU A 64 -7.689 0.743 -4.392 1.00 0.00 C ATOM 522 CD1 LEU A 64 -6.876 0.601 -5.669 1.00 0.00 C ATOM 523 CD2 LEU A 64 -9.057 0.096 -4.553 1.00 0.00 C ATOM 0 H LEU A 64 -6.136 2.407 -1.639 1.00 0.00 H new ATOM 0 HA LEU A 64 -8.357 0.472 -1.628 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -5.872 0.273 -3.366 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -7.120 -0.947 -3.211 1.00 0.00 H new ATOM 0 HG LEU A 64 -7.833 1.805 -4.194 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -7.424 1.044 -6.500 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -5.920 1.112 -5.551 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -6.700 -0.455 -5.873 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -9.575 0.546 -5.400 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -8.936 -0.973 -4.729 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -9.642 0.251 -3.646 1.00 0.00 H new ATOM 535 N GLN A 65 -7.145 -0.690 0.172 1.00 0.00 N ATOM 536 CA GLN A 65 -6.465 -1.399 1.249 1.00 0.00 C ATOM 537 C GLN A 65 -6.263 -2.868 0.891 1.00 0.00 C ATOM 538 O GLN A 65 -7.117 -3.486 0.255 1.00 0.00 O ATOM 539 CB GLN A 65 -7.264 -1.284 2.549 1.00 0.00 C ATOM 540 CG GLN A 65 -6.598 -1.964 3.734 1.00 0.00 C ATOM 541 CD GLN A 65 -5.187 -1.465 3.977 1.00 0.00 C ATOM 542 OE1 GLN A 65 -4.256 -1.828 3.258 1.00 0.00 O ATOM 543 NE2 GLN A 65 -5.022 -0.628 4.994 1.00 0.00 N ATOM 0 H GLN A 65 -8.163 -0.755 0.200 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.486 -0.940 1.391 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -7.413 -0.230 2.782 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -8.252 -1.720 2.399 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -7.198 -1.796 4.629 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -6.574 -3.040 3.564 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -5.822 -0.354 5.564 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -4.095 -0.259 5.206 1.00 0.00 H new ATOM 552 N CYS A 66 -5.127 -3.421 1.304 1.00 0.00 N ATOM 553 CA CYS A 66 -4.811 -4.817 1.026 1.00 0.00 C ATOM 554 C CYS A 66 -5.341 -5.725 2.132 1.00 0.00 C ATOM 555 O CYS A 66 -5.164 -5.443 3.317 1.00 0.00 O ATOM 556 CB CYS A 66 -3.299 -5.001 0.881 1.00 0.00 C ATOM 557 SG CYS A 66 -2.761 -6.741 0.848 1.00 0.00 S ATOM 0 H CYS A 66 -4.410 -2.924 1.832 1.00 0.00 H new ATOM 0 HA CYS A 66 -5.295 -5.093 0.089 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -2.971 -4.513 -0.037 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -2.801 -4.494 1.707 1.00 0.00 H new ATOM 0 HG CYS A 66 -1.573 -6.818 0.326 1.00 0.00 H new ATOM 562 N GLN A 67 -5.991 -6.815 1.736 1.00 0.00 N ATOM 563 CA GLN A 67 -6.547 -7.763 2.693 1.00 0.00 C ATOM 564 C GLN A 67 -5.491 -8.771 3.136 1.00 0.00 C ATOM 565 O GLN A 67 -5.802 -9.929 3.416 1.00 0.00 O ATOM 566 CB GLN A 67 -7.743 -8.495 2.083 1.00 0.00 C ATOM 567 CG GLN A 67 -8.810 -7.563 1.533 1.00 0.00 C ATOM 568 CD GLN A 67 -10.172 -8.223 1.443 1.00 0.00 C ATOM 569 OE1 GLN A 67 -11.147 -7.743 2.023 1.00 0.00 O ATOM 570 NE2 GLN A 67 -10.247 -9.330 0.714 1.00 0.00 N ATOM 0 H GLN A 67 -6.145 -7.063 0.759 1.00 0.00 H new ATOM 0 HA GLN A 67 -6.880 -7.204 3.568 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -7.391 -9.144 1.281 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -8.190 -9.138 2.841 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -8.879 -6.681 2.169 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -8.511 -7.219 0.543 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -9.414 -9.693 0.250 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -11.138 -9.818 0.617 1.00 0.00 H new ATOM 579 N VAL A 68 -4.241 -8.323 3.198 1.00 0.00 N ATOM 580 CA VAL A 68 -3.139 -9.186 3.608 1.00 0.00 C ATOM 581 C VAL A 68 -2.226 -8.476 4.601 1.00 0.00 C ATOM 582 O VAL A 68 -2.113 -8.882 5.758 1.00 0.00 O ATOM 583 CB VAL A 68 -2.305 -9.644 2.397 1.00 0.00 C ATOM 584 CG1 VAL A 68 -1.287 -10.694 2.816 1.00 0.00 C ATOM 585 CG2 VAL A 68 -3.211 -10.178 1.298 1.00 0.00 C ATOM 0 H VAL A 68 -3.966 -7.368 2.970 1.00 0.00 H new ATOM 0 HA VAL A 68 -3.582 -10.060 4.086 1.00 0.00 H new ATOM 0 HB VAL A 68 -1.764 -8.783 2.004 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -0.707 -11.006 1.947 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -0.618 -10.273 3.567 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -1.805 -11.557 3.235 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -2.605 -10.497 0.450 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -3.781 -11.027 1.677 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -3.897 -9.393 0.979 1.00 0.00 H new ATOM 595 N CYS A 69 -1.574 -7.413 4.141 1.00 0.00 N ATOM 596 CA CYS A 69 -0.670 -6.645 4.988 1.00 0.00 C ATOM 597 C CYS A 69 -1.248 -5.266 5.292 1.00 0.00 C ATOM 598 O CYS A 69 -0.512 -4.320 5.571 1.00 0.00 O ATOM 599 CB CYS A 69 0.695 -6.500 4.312 1.00 0.00 C ATOM 600 SG CYS A 69 0.627 -5.757 2.650 1.00 0.00 S ATOM 0 H CYS A 69 -1.655 -7.064 3.186 1.00 0.00 H new ATOM 0 HA CYS A 69 -0.548 -7.183 5.928 1.00 0.00 H new ATOM 0 HB2 CYS A 69 1.339 -5.890 4.945 1.00 0.00 H new ATOM 0 HB3 CYS A 69 1.159 -7.484 4.240 1.00 0.00 H new ATOM 0 HG CYS A 69 -0.415 -6.207 2.016 1.00 0.00 H new ATOM 605 N SER A 70 -2.572 -5.160 5.236 1.00 0.00 N ATOM 606 CA SER A 70 -3.250 -3.897 5.501 1.00 0.00 C ATOM 607 C SER A 70 -2.500 -2.733 4.861 1.00 0.00 C ATOM 608 O SER A 70 -2.413 -1.646 5.433 1.00 0.00 O ATOM 609 CB SER A 70 -3.377 -3.669 7.009 1.00 0.00 C ATOM 610 OG SER A 70 -2.105 -3.662 7.633 1.00 0.00 O ATOM 0 H SER A 70 -3.196 -5.934 5.009 1.00 0.00 H new ATOM 0 HA SER A 70 -4.247 -3.949 5.063 1.00 0.00 H new ATOM 0 HB2 SER A 70 -3.882 -2.721 7.195 1.00 0.00 H new ATOM 0 HB3 SER A 70 -3.996 -4.452 7.447 1.00 0.00 H new ATOM 0 HG SER A 70 -1.407 -3.573 6.951 1.00 0.00 H new ATOM 616 N PHE A 71 -1.959 -2.969 3.670 1.00 0.00 N ATOM 617 CA PHE A 71 -1.215 -1.941 2.951 1.00 0.00 C ATOM 618 C PHE A 71 -2.135 -1.150 2.026 1.00 0.00 C ATOM 619 O PHE A 71 -2.492 -1.613 0.943 1.00 0.00 O ATOM 620 CB PHE A 71 -0.082 -2.575 2.142 1.00 0.00 C ATOM 621 CG PHE A 71 0.805 -1.570 1.463 1.00 0.00 C ATOM 622 CD1 PHE A 71 1.884 -1.015 2.133 1.00 0.00 C ATOM 623 CD2 PHE A 71 0.560 -1.180 0.157 1.00 0.00 C ATOM 624 CE1 PHE A 71 2.701 -0.090 1.511 1.00 0.00 C ATOM 625 CE2 PHE A 71 1.373 -0.256 -0.470 1.00 0.00 C ATOM 626 CZ PHE A 71 2.446 0.290 0.208 1.00 0.00 C ATOM 0 H PHE A 71 -2.022 -3.863 3.183 1.00 0.00 H new ATOM 0 HA PHE A 71 -0.790 -1.255 3.684 1.00 0.00 H new ATOM 0 HB2 PHE A 71 0.524 -3.194 2.804 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -0.510 -3.237 1.389 1.00 0.00 H new ATOM 0 HD1 PHE A 71 2.088 -1.309 3.152 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -0.277 -1.604 -0.378 1.00 0.00 H new ATOM 0 HE1 PHE A 71 3.539 0.336 2.044 1.00 0.00 H new ATOM 0 HE2 PHE A 71 1.170 0.039 -1.489 1.00 0.00 H new ATOM 0 HZ PHE A 71 3.084 1.012 -0.280 1.00 0.00 H new ATOM 636 N VAL A 72 -2.517 0.046 2.463 1.00 0.00 N ATOM 637 CA VAL A 72 -3.396 0.903 1.675 1.00 0.00 C ATOM 638 C VAL A 72 -2.619 2.052 1.043 1.00 0.00 C ATOM 639 O VAL A 72 -1.772 2.671 1.686 1.00 0.00 O ATOM 640 CB VAL A 72 -4.536 1.480 2.536 1.00 0.00 C ATOM 641 CG1 VAL A 72 -3.974 2.216 3.742 1.00 0.00 C ATOM 642 CG2 VAL A 72 -5.418 2.398 1.703 1.00 0.00 C ATOM 0 H VAL A 72 -2.232 0.443 3.358 1.00 0.00 H new ATOM 0 HA VAL A 72 -3.824 0.281 0.888 1.00 0.00 H new ATOM 0 HB VAL A 72 -5.149 0.655 2.898 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -4.794 2.617 4.338 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -3.388 1.526 4.349 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -3.337 3.034 3.405 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -6.218 2.797 2.326 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -4.819 3.220 1.310 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -5.849 1.835 0.875 1.00 0.00 H new ATOM 652 N VAL A 73 -2.915 2.333 -0.223 1.00 0.00 N ATOM 653 CA VAL A 73 -2.246 3.409 -0.943 1.00 0.00 C ATOM 654 C VAL A 73 -3.136 3.967 -2.048 1.00 0.00 C ATOM 655 O VAL A 73 -3.933 3.242 -2.643 1.00 0.00 O ATOM 656 CB VAL A 73 -0.918 2.931 -1.561 1.00 0.00 C ATOM 657 CG1 VAL A 73 0.043 2.476 -0.474 1.00 0.00 C ATOM 658 CG2 VAL A 73 -1.169 1.815 -2.564 1.00 0.00 C ATOM 0 H VAL A 73 -3.614 1.830 -0.770 1.00 0.00 H new ATOM 0 HA VAL A 73 -2.038 4.194 -0.216 1.00 0.00 H new ATOM 0 HB VAL A 73 -0.461 3.767 -2.090 1.00 0.00 H new ATOM 0 HG11 VAL A 73 0.975 2.142 -0.929 1.00 0.00 H new ATOM 0 HG12 VAL A 73 0.246 3.306 0.203 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -0.403 1.653 0.085 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -0.220 1.489 -2.991 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -1.648 0.975 -2.061 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -1.819 2.180 -3.360 1.00 0.00 H new ATOM 668 N HIS A 74 -2.994 5.261 -2.317 1.00 0.00 N ATOM 669 CA HIS A 74 -3.785 5.917 -3.353 1.00 0.00 C ATOM 670 C HIS A 74 -4.030 4.976 -4.528 1.00 0.00 C ATOM 671 O HIS A 74 -3.246 4.060 -4.775 1.00 0.00 O ATOM 672 CB HIS A 74 -3.080 7.185 -3.837 1.00 0.00 C ATOM 673 CG HIS A 74 -2.807 8.173 -2.745 1.00 0.00 C ATOM 674 ND1 HIS A 74 -1.544 8.640 -2.451 1.00 0.00 N ATOM 675 CD2 HIS A 74 -3.645 8.784 -1.875 1.00 0.00 C ATOM 676 CE1 HIS A 74 -1.616 9.495 -1.446 1.00 0.00 C ATOM 677 NE2 HIS A 74 -2.880 9.600 -1.078 1.00 0.00 N ATOM 0 H HIS A 74 -2.340 5.876 -1.833 1.00 0.00 H new ATOM 0 HA HIS A 74 -4.749 6.189 -2.922 1.00 0.00 H new ATOM 0 HB2 HIS A 74 -2.137 6.909 -4.310 1.00 0.00 H new ATOM 0 HB3 HIS A 74 -3.693 7.662 -4.602 1.00 0.00 H new ATOM 0 HD2 HIS A 74 -4.716 8.654 -1.818 1.00 0.00 H new ATOM 0 HE1 HIS A 74 -0.783 10.019 -1.001 1.00 0.00 H new ATOM 0 HE2 HIS A 74 -3.231 10.191 -0.324 1.00 0.00 H new ATOM 685 N ARG A 75 -5.122 5.209 -5.249 1.00 0.00 N ATOM 686 CA ARG A 75 -5.470 4.381 -6.397 1.00 0.00 C ATOM 687 C ARG A 75 -4.340 4.371 -7.423 1.00 0.00 C ATOM 688 O ARG A 75 -4.058 3.344 -8.040 1.00 0.00 O ATOM 689 CB ARG A 75 -6.758 4.888 -7.047 1.00 0.00 C ATOM 690 CG ARG A 75 -8.020 4.290 -6.446 1.00 0.00 C ATOM 691 CD ARG A 75 -9.157 4.258 -7.456 1.00 0.00 C ATOM 692 NE ARG A 75 -9.547 5.599 -7.883 1.00 0.00 N ATOM 693 CZ ARG A 75 -10.755 5.899 -8.348 1.00 0.00 C ATOM 694 NH1 ARG A 75 -11.685 4.959 -8.444 1.00 0.00 N ATOM 695 NH2 ARG A 75 -11.035 7.143 -8.717 1.00 0.00 N ATOM 0 H ARG A 75 -5.781 5.964 -5.058 1.00 0.00 H new ATOM 0 HA ARG A 75 -5.626 3.362 -6.044 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -6.800 5.973 -6.953 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -6.731 4.661 -8.113 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -7.814 3.278 -6.096 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -8.321 4.873 -5.576 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -8.853 3.675 -8.325 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -10.017 3.753 -7.017 1.00 0.00 H new ATOM 0 HE ARG A 75 -8.855 6.346 -7.821 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -11.474 4.002 -8.160 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -12.611 5.193 -8.801 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -10.323 7.869 -8.644 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -11.963 7.373 -9.074 1.00 0.00 H new ATOM 709 N ARG A 76 -3.698 5.521 -7.600 1.00 0.00 N ATOM 710 CA ARG A 76 -2.600 5.644 -8.551 1.00 0.00 C ATOM 711 C ARG A 76 -1.330 5.002 -8.003 1.00 0.00 C ATOM 712 O ARG A 76 -0.584 4.351 -8.735 1.00 0.00 O ATOM 713 CB ARG A 76 -2.341 7.117 -8.875 1.00 0.00 C ATOM 714 CG ARG A 76 -1.846 7.924 -7.686 1.00 0.00 C ATOM 715 CD ARG A 76 -0.328 7.913 -7.599 1.00 0.00 C ATOM 716 NE ARG A 76 0.282 8.813 -8.574 1.00 0.00 N ATOM 717 CZ ARG A 76 1.525 9.271 -8.474 1.00 0.00 C ATOM 718 NH1 ARG A 76 2.286 8.916 -7.448 1.00 0.00 N ATOM 719 NH2 ARG A 76 2.010 10.086 -9.402 1.00 0.00 N ATOM 0 H ARG A 76 -3.919 6.381 -7.097 1.00 0.00 H new ATOM 0 HA ARG A 76 -2.884 5.122 -9.465 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -1.606 7.180 -9.677 1.00 0.00 H new ATOM 0 HB3 ARG A 76 -3.261 7.565 -9.250 1.00 0.00 H new ATOM 0 HG2 ARG A 76 -2.199 8.952 -7.770 1.00 0.00 H new ATOM 0 HG3 ARG A 76 -2.267 7.516 -6.767 1.00 0.00 H new ATOM 0 HD2 ARG A 76 -0.020 8.204 -6.595 1.00 0.00 H new ATOM 0 HD3 ARG A 76 0.037 6.899 -7.763 1.00 0.00 H new ATOM 0 HE ARG A 76 -0.277 9.106 -9.375 1.00 0.00 H new ATOM 0 HH11 ARG A 76 1.918 8.289 -6.732 1.00 0.00 H new ATOM 0 HH12 ARG A 76 3.240 9.269 -7.374 1.00 0.00 H new ATOM 0 HH21 ARG A 76 1.428 10.362 -10.193 1.00 0.00 H new ATOM 0 HH22 ARG A 76 2.965 10.437 -9.324 1.00 0.00 H new ATOM 733 N CYS A 77 -1.089 5.190 -6.709 1.00 0.00 N ATOM 734 CA CYS A 77 0.091 4.630 -6.062 1.00 0.00 C ATOM 735 C CYS A 77 0.096 3.108 -6.161 1.00 0.00 C ATOM 736 O CYS A 77 1.153 2.485 -6.267 1.00 0.00 O ATOM 737 CB CYS A 77 0.143 5.056 -4.593 1.00 0.00 C ATOM 738 SG CYS A 77 0.723 6.764 -4.334 1.00 0.00 S ATOM 0 H CYS A 77 -1.696 5.726 -6.088 1.00 0.00 H new ATOM 0 HA CYS A 77 0.972 5.013 -6.577 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -0.852 4.952 -4.160 1.00 0.00 H new ATOM 0 HB3 CYS A 77 0.799 4.375 -4.051 1.00 0.00 H new ATOM 0 HG CYS A 77 -0.144 7.412 -3.614 1.00 0.00 H new ATOM 743 N HIS A 78 -1.093 2.514 -6.127 1.00 0.00 N ATOM 744 CA HIS A 78 -1.226 1.064 -6.215 1.00 0.00 C ATOM 745 C HIS A 78 -0.221 0.485 -7.205 1.00 0.00 C ATOM 746 O HIS A 78 0.779 -0.113 -6.810 1.00 0.00 O ATOM 747 CB HIS A 78 -2.647 0.686 -6.633 1.00 0.00 C ATOM 748 CG HIS A 78 -2.729 -0.615 -7.370 1.00 0.00 C ATOM 749 ND1 HIS A 78 -2.055 -1.750 -6.971 1.00 0.00 N ATOM 750 CD2 HIS A 78 -3.411 -0.958 -8.488 1.00 0.00 C ATOM 751 CE1 HIS A 78 -2.318 -2.734 -7.812 1.00 0.00 C ATOM 752 NE2 HIS A 78 -3.139 -2.280 -8.741 1.00 0.00 N ATOM 0 H HIS A 78 -1.978 3.014 -6.039 1.00 0.00 H new ATOM 0 HA HIS A 78 -1.021 0.645 -5.230 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -3.276 0.631 -5.744 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -3.054 1.477 -7.263 1.00 0.00 H new ATOM 0 HD1 HIS A 78 -1.448 -1.819 -6.154 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -4.050 -0.312 -9.072 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -1.928 -3.739 -7.750 1.00 0.00 H new ATOM 760 N GLU A 79 -0.494 0.666 -8.494 1.00 0.00 N ATOM 761 CA GLU A 79 0.386 0.160 -9.540 1.00 0.00 C ATOM 762 C GLU A 79 1.847 0.457 -9.212 1.00 0.00 C ATOM 763 O GLU A 79 2.712 -0.409 -9.343 1.00 0.00 O ATOM 764 CB GLU A 79 0.019 0.778 -10.890 1.00 0.00 C ATOM 765 CG GLU A 79 0.194 2.287 -10.937 1.00 0.00 C ATOM 766 CD GLU A 79 -0.163 2.874 -12.288 1.00 0.00 C ATOM 767 OE1 GLU A 79 0.285 2.320 -13.314 1.00 0.00 O ATOM 768 OE2 GLU A 79 -0.892 3.888 -12.320 1.00 0.00 O ATOM 0 H GLU A 79 -1.318 1.159 -8.838 1.00 0.00 H new ATOM 0 HA GLU A 79 0.256 -0.921 -9.597 1.00 0.00 H new ATOM 0 HB2 GLU A 79 0.635 0.325 -11.667 1.00 0.00 H new ATOM 0 HB3 GLU A 79 -1.018 0.534 -11.122 1.00 0.00 H new ATOM 0 HG2 GLU A 79 -0.430 2.745 -10.170 1.00 0.00 H new ATOM 0 HG3 GLU A 79 1.228 2.537 -10.698 1.00 0.00 H new ATOM 775 N PHE A 80 2.113 1.687 -8.787 1.00 0.00 N ATOM 776 CA PHE A 80 3.469 2.100 -8.442 1.00 0.00 C ATOM 777 C PHE A 80 4.058 1.190 -7.368 1.00 0.00 C ATOM 778 O PHE A 80 5.236 0.837 -7.415 1.00 0.00 O ATOM 779 CB PHE A 80 3.475 3.551 -7.957 1.00 0.00 C ATOM 780 CG PHE A 80 3.445 4.556 -9.072 1.00 0.00 C ATOM 781 CD1 PHE A 80 4.551 4.741 -9.886 1.00 0.00 C ATOM 782 CD2 PHE A 80 2.311 5.317 -9.307 1.00 0.00 C ATOM 783 CE1 PHE A 80 4.527 5.665 -10.913 1.00 0.00 C ATOM 784 CE2 PHE A 80 2.281 6.242 -10.333 1.00 0.00 C ATOM 785 CZ PHE A 80 3.391 6.417 -11.137 1.00 0.00 C ATOM 0 H PHE A 80 1.408 2.416 -8.673 1.00 0.00 H new ATOM 0 HA PHE A 80 4.085 2.021 -9.338 1.00 0.00 H new ATOM 0 HB2 PHE A 80 2.613 3.713 -7.310 1.00 0.00 H new ATOM 0 HB3 PHE A 80 4.365 3.719 -7.351 1.00 0.00 H new ATOM 0 HD1 PHE A 80 5.443 4.156 -9.716 1.00 0.00 H new ATOM 0 HD2 PHE A 80 1.441 5.186 -8.681 1.00 0.00 H new ATOM 0 HE1 PHE A 80 5.396 5.799 -11.540 1.00 0.00 H new ATOM 0 HE2 PHE A 80 1.390 6.828 -10.506 1.00 0.00 H new ATOM 0 HZ PHE A 80 3.370 7.140 -11.939 1.00 0.00 H new ATOM 795 N VAL A 81 3.229 0.814 -6.399 1.00 0.00 N ATOM 796 CA VAL A 81 3.666 -0.054 -5.313 1.00 0.00 C ATOM 797 C VAL A 81 4.672 -1.087 -5.806 1.00 0.00 C ATOM 798 O VAL A 81 4.347 -1.944 -6.630 1.00 0.00 O ATOM 799 CB VAL A 81 2.475 -0.783 -4.663 1.00 0.00 C ATOM 800 CG1 VAL A 81 2.961 -1.770 -3.612 1.00 0.00 C ATOM 801 CG2 VAL A 81 1.503 0.218 -4.057 1.00 0.00 C ATOM 0 H VAL A 81 2.251 1.097 -6.344 1.00 0.00 H new ATOM 0 HA VAL A 81 4.141 0.585 -4.569 1.00 0.00 H new ATOM 0 HB VAL A 81 1.949 -1.343 -5.436 1.00 0.00 H new ATOM 0 HG11 VAL A 81 2.105 -2.275 -3.164 1.00 0.00 H new ATOM 0 HG12 VAL A 81 3.614 -2.507 -4.079 1.00 0.00 H new ATOM 0 HG13 VAL A 81 3.513 -1.236 -2.839 1.00 0.00 H new ATOM 0 HG21 VAL A 81 0.668 -0.315 -3.602 1.00 0.00 H new ATOM 0 HG22 VAL A 81 2.015 0.807 -3.296 1.00 0.00 H new ATOM 0 HG23 VAL A 81 1.129 0.880 -4.838 1.00 0.00 H new ATOM 811 N THR A 82 5.897 -1.003 -5.297 1.00 0.00 N ATOM 812 CA THR A 82 6.953 -1.929 -5.686 1.00 0.00 C ATOM 813 C THR A 82 7.085 -3.066 -4.680 1.00 0.00 C ATOM 814 O THR A 82 7.087 -4.240 -5.051 1.00 0.00 O ATOM 815 CB THR A 82 8.310 -1.213 -5.816 1.00 0.00 C ATOM 816 OG1 THR A 82 8.560 -0.422 -4.648 1.00 0.00 O ATOM 817 CG2 THR A 82 8.338 -0.326 -7.051 1.00 0.00 C ATOM 0 H THR A 82 6.182 -0.302 -4.613 1.00 0.00 H new ATOM 0 HA THR A 82 6.673 -2.337 -6.657 1.00 0.00 H new ATOM 0 HB THR A 82 9.088 -1.970 -5.915 1.00 0.00 H new ATOM 0 HG1 THR A 82 9.426 0.029 -4.737 1.00 0.00 H new ATOM 0 HG21 THR A 82 9.306 0.169 -7.121 1.00 0.00 H new ATOM 0 HG22 THR A 82 8.176 -0.935 -7.940 1.00 0.00 H new ATOM 0 HG23 THR A 82 7.551 0.425 -6.978 1.00 0.00 H new ATOM 825 N PHE A 83 7.193 -2.711 -3.404 1.00 0.00 N ATOM 826 CA PHE A 83 7.326 -3.703 -2.343 1.00 0.00 C ATOM 827 C PHE A 83 6.359 -4.863 -2.559 1.00 0.00 C ATOM 828 O PHE A 83 5.250 -4.675 -3.058 1.00 0.00 O ATOM 829 CB PHE A 83 7.070 -3.058 -0.979 1.00 0.00 C ATOM 830 CG PHE A 83 6.880 -4.055 0.129 1.00 0.00 C ATOM 831 CD1 PHE A 83 7.915 -4.895 0.507 1.00 0.00 C ATOM 832 CD2 PHE A 83 5.667 -4.151 0.792 1.00 0.00 C ATOM 833 CE1 PHE A 83 7.743 -5.813 1.527 1.00 0.00 C ATOM 834 CE2 PHE A 83 5.490 -5.066 1.812 1.00 0.00 C ATOM 835 CZ PHE A 83 6.529 -5.899 2.179 1.00 0.00 C ATOM 0 H PHE A 83 7.191 -1.744 -3.079 1.00 0.00 H new ATOM 0 HA PHE A 83 8.344 -4.092 -2.368 1.00 0.00 H new ATOM 0 HB2 PHE A 83 7.908 -2.406 -0.731 1.00 0.00 H new ATOM 0 HB3 PHE A 83 6.184 -2.427 -1.045 1.00 0.00 H new ATOM 0 HD1 PHE A 83 8.866 -4.832 -0.000 1.00 0.00 H new ATOM 0 HD2 PHE A 83 4.851 -3.503 0.508 1.00 0.00 H new ATOM 0 HE1 PHE A 83 8.557 -6.462 1.813 1.00 0.00 H new ATOM 0 HE2 PHE A 83 4.540 -5.130 2.322 1.00 0.00 H new ATOM 0 HZ PHE A 83 6.392 -6.616 2.975 1.00 0.00 H new ATOM 845 N GLU A 84 6.789 -6.062 -2.179 1.00 0.00 N ATOM 846 CA GLU A 84 5.961 -7.253 -2.332 1.00 0.00 C ATOM 847 C GLU A 84 5.199 -7.556 -1.045 1.00 0.00 C ATOM 848 O GLU A 84 5.645 -7.212 0.050 1.00 0.00 O ATOM 849 CB GLU A 84 6.826 -8.455 -2.720 1.00 0.00 C ATOM 850 CG GLU A 84 7.032 -8.597 -4.219 1.00 0.00 C ATOM 851 CD GLU A 84 5.875 -9.297 -4.904 1.00 0.00 C ATOM 852 OE1 GLU A 84 4.756 -9.275 -4.350 1.00 0.00 O ATOM 853 OE2 GLU A 84 6.089 -9.868 -5.994 1.00 0.00 O ATOM 0 H GLU A 84 7.704 -6.234 -1.764 1.00 0.00 H new ATOM 0 HA GLU A 84 5.238 -7.062 -3.125 1.00 0.00 H new ATOM 0 HB2 GLU A 84 7.798 -8.364 -2.235 1.00 0.00 H new ATOM 0 HB3 GLU A 84 6.362 -9.364 -2.338 1.00 0.00 H new ATOM 0 HG2 GLU A 84 7.165 -7.609 -4.659 1.00 0.00 H new ATOM 0 HG3 GLU A 84 7.950 -9.155 -4.404 1.00 0.00 H new ATOM 860 N CYS A 85 4.046 -8.201 -1.186 1.00 0.00 N ATOM 861 CA CYS A 85 3.219 -8.549 -0.036 1.00 0.00 C ATOM 862 C CYS A 85 3.794 -9.756 0.701 1.00 0.00 C ATOM 863 O CYS A 85 4.170 -10.761 0.098 1.00 0.00 O ATOM 864 CB CYS A 85 1.786 -8.846 -0.483 1.00 0.00 C ATOM 865 SG CYS A 85 0.574 -8.870 0.876 1.00 0.00 S ATOM 0 H CYS A 85 3.663 -8.493 -2.085 1.00 0.00 H new ATOM 0 HA CYS A 85 3.211 -7.698 0.646 1.00 0.00 H new ATOM 0 HB2 CYS A 85 1.482 -8.097 -1.214 1.00 0.00 H new ATOM 0 HB3 CYS A 85 1.767 -9.811 -0.989 1.00 0.00 H new ATOM 0 HG CYS A 85 0.609 -7.735 1.509 1.00 0.00 H new ATOM 870 N PRO A 86 3.863 -9.655 2.037 1.00 0.00 N ATOM 871 CA PRO A 86 4.389 -10.728 2.885 1.00 0.00 C ATOM 872 C PRO A 86 3.465 -11.941 2.926 1.00 0.00 C ATOM 873 O PRO A 86 3.893 -13.068 2.683 1.00 0.00 O ATOM 874 CB PRO A 86 4.478 -10.077 4.267 1.00 0.00 C ATOM 875 CG PRO A 86 3.462 -8.988 4.239 1.00 0.00 C ATOM 876 CD PRO A 86 3.432 -8.486 2.821 1.00 0.00 C ATOM 0 HA PRO A 86 5.341 -11.109 2.516 1.00 0.00 H new ATOM 0 HB2 PRO A 86 4.266 -10.796 5.058 1.00 0.00 H new ATOM 0 HB3 PRO A 86 5.476 -9.682 4.455 1.00 0.00 H new ATOM 0 HG2 PRO A 86 2.483 -9.360 4.542 1.00 0.00 H new ATOM 0 HG3 PRO A 86 3.728 -8.188 4.931 1.00 0.00 H new ATOM 0 HD2 PRO A 86 2.434 -8.154 2.533 1.00 0.00 H new ATOM 0 HD3 PRO A 86 4.103 -7.638 2.680 1.00 0.00 H new ATOM 884 N GLY A 87 2.195 -11.701 3.236 1.00 0.00 N ATOM 885 CA GLY A 87 1.230 -12.783 3.303 1.00 0.00 C ATOM 886 C GLY A 87 1.127 -13.549 1.999 1.00 0.00 C ATOM 887 O GLY A 87 1.383 -14.751 1.956 1.00 0.00 O ATOM 0 H GLY A 87 1.817 -10.776 3.442 1.00 0.00 H new ATOM 0 HA2 GLY A 87 1.512 -13.468 4.102 1.00 0.00 H new ATOM 0 HA3 GLY A 87 0.252 -12.378 3.561 1.00 0.00 H new ATOM 891 N ALA A 88 0.748 -12.851 0.933 1.00 0.00 N ATOM 892 CA ALA A 88 0.611 -13.473 -0.378 1.00 0.00 C ATOM 893 C ALA A 88 1.871 -14.245 -0.753 1.00 0.00 C ATOM 894 O ALA A 88 1.801 -15.395 -1.184 1.00 0.00 O ATOM 895 CB ALA A 88 0.300 -12.420 -1.431 1.00 0.00 C ATOM 0 H ALA A 88 0.530 -11.855 0.952 1.00 0.00 H new ATOM 0 HA ALA A 88 -0.217 -14.181 -0.333 1.00 0.00 H new ATOM 0 HB1 ALA A 88 0.200 -12.898 -2.405 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -0.632 -11.916 -1.177 1.00 0.00 H new ATOM 0 HB3 ALA A 88 1.109 -11.690 -1.466 1.00 0.00 H new