USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 246 hydrogens (11 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 32 TYR OH : rot 180:sc= -0.149 USER MOD Set 1.2: A 34 GLN : amide:sc= -1.3 K(o=-1.4,f=-2.8!) USER MOD Set 2.1: A 24 THR OG1 : rot -14:sc= 0.992 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.315 K(o=1.3,f=-0.48) USER MOD Single : A 1 THR N :NH3+ 152:sc= 0.0338 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0304 USER MOD Single : A 2 GLN : amide:sc= -0.629 K(o=-0.63,f=-3.4!) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -0.0538 X(o=-0.054,f=-0.011) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.522 K(o=0.52,f=-0.47) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.455 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.017 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -24:sc= 0.757 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -8:sc= -0.259 USER MOD Single : A 101 MAN O2 : rot 153:sc= 0.0778 USER MOD Single : A 101 MAN O3 : rot -120:sc= 0.087 USER MOD Single : A 101 MAN O4 : rot -154:sc= 1.73 USER MOD Single : A 101 MAN O6 : rot 180:sc= 0.723 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -5.668 -8.118 5.634 1.00 0.00 N ATOM 2 CA THR A 1 -6.086 -7.370 4.477 1.00 0.00 C ATOM 3 C THR A 1 -5.845 -5.881 4.728 1.00 0.00 C ATOM 4 O THR A 1 -6.404 -5.304 5.660 1.00 0.00 O ATOM 5 CB THR A 1 -7.581 -7.635 4.199 1.00 0.00 C ATOM 6 OG1 THR A 1 -7.807 -9.058 4.062 1.00 0.00 O ATOM 7 CG2 THR A 1 -8.017 -6.939 2.930 1.00 0.00 C ATOM 0 H1 THR A 1 -6.222 -8.996 5.698 1.00 0.00 H new ATOM 0 H2 THR A 1 -4.658 -8.351 5.550 1.00 0.00 H new ATOM 0 H3 THR A 1 -5.822 -7.548 6.490 1.00 0.00 H new ATOM 0 HA THR A 1 -5.510 -7.682 3.606 1.00 0.00 H new ATOM 0 HB THR A 1 -8.162 -7.246 5.035 1.00 0.00 H new ATOM 0 HG1 THR A 1 -8.757 -9.223 3.887 1.00 0.00 H new ATOM 0 HG21 THR A 1 -9.074 -7.138 2.751 1.00 0.00 H new ATOM 0 HG22 THR A 1 -7.862 -5.865 3.032 1.00 0.00 H new ATOM 0 HG23 THR A 1 -7.430 -7.312 2.090 1.00 0.00 H new ATOM 17 N GLN A 2 -5.006 -5.276 3.920 1.00 0.00 N ATOM 18 CA GLN A 2 -4.679 -3.884 4.073 1.00 0.00 C ATOM 19 C GLN A 2 -5.775 -3.053 3.365 1.00 0.00 C ATOM 20 O GLN A 2 -6.344 -3.487 2.350 1.00 0.00 O ATOM 21 CB GLN A 2 -3.282 -3.625 3.482 1.00 0.00 C ATOM 22 CG GLN A 2 -2.446 -2.554 4.200 1.00 0.00 C ATOM 23 CD GLN A 2 -3.101 -1.212 4.235 1.00 0.00 C ATOM 24 OE1 GLN A 2 -3.818 -0.869 5.182 1.00 0.00 O ATOM 25 NE2 GLN A 2 -2.938 -0.477 3.196 1.00 0.00 N ATOM 0 H GLN A 2 -4.534 -5.736 3.142 1.00 0.00 H new ATOM 0 HA GLN A 2 -4.648 -3.593 5.123 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -2.724 -4.562 3.490 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.397 -3.331 2.439 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.251 -2.881 5.221 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.480 -2.465 3.703 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.338 -0.795 2.435 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.408 0.426 3.131 1.00 0.00 H new ATOM 34 N SER A 3 -6.050 -1.895 3.896 1.00 0.00 N ATOM 35 CA SER A 3 -7.132 -1.057 3.453 1.00 0.00 C ATOM 36 C SER A 3 -6.726 -0.072 2.330 1.00 0.00 C ATOM 37 O SER A 3 -5.539 0.265 2.142 1.00 0.00 O ATOM 38 CB SER A 3 -7.662 -0.298 4.659 1.00 0.00 C ATOM 39 OG SER A 3 -7.997 -1.200 5.708 1.00 0.00 O ATOM 0 H SER A 3 -5.516 -1.497 4.668 1.00 0.00 H new ATOM 0 HA SER A 3 -7.901 -1.696 3.019 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.912 0.412 5.008 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.541 0.281 4.374 1.00 0.00 H new ATOM 0 HG SER A 3 -8.335 -0.696 6.477 1.00 0.00 H new ATOM 45 N HIS A 4 -7.732 0.378 1.598 1.00 0.00 N ATOM 46 CA HIS A 4 -7.598 1.341 0.513 1.00 0.00 C ATOM 47 C HIS A 4 -7.042 2.652 1.069 1.00 0.00 C ATOM 48 O HIS A 4 -7.486 3.114 2.106 1.00 0.00 O ATOM 49 CB HIS A 4 -8.990 1.563 -0.115 1.00 0.00 C ATOM 50 CG HIS A 4 -9.045 2.472 -1.316 1.00 0.00 C ATOM 51 ND1 HIS A 4 -9.853 3.574 -1.374 1.00 0.00 N ATOM 52 CD2 HIS A 4 -8.458 2.380 -2.530 1.00 0.00 C ATOM 53 CE1 HIS A 4 -9.775 4.115 -2.564 1.00 0.00 C ATOM 54 NE2 HIS A 4 -8.930 3.410 -3.287 1.00 0.00 N ATOM 0 H HIS A 4 -8.695 0.075 1.746 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.913 0.971 -0.250 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.394 0.592 -0.402 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -9.650 1.969 0.652 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -7.747 1.629 -2.842 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -10.313 4.991 -2.896 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.671 3.603 -4.255 1.00 0.00 H new ATOM 63 N TYR A 5 -6.039 3.203 0.391 1.00 0.00 N ATOM 64 CA TYR A 5 -5.371 4.455 0.802 1.00 0.00 C ATOM 65 C TYR A 5 -4.429 4.309 1.987 1.00 0.00 C ATOM 66 O TYR A 5 -3.883 5.298 2.484 1.00 0.00 O ATOM 67 CB TYR A 5 -6.320 5.666 0.931 1.00 0.00 C ATOM 68 CG TYR A 5 -6.489 6.412 -0.371 1.00 0.00 C ATOM 69 CD1 TYR A 5 -7.049 5.799 -1.465 1.00 0.00 C ATOM 70 CD2 TYR A 5 -6.060 7.730 -0.508 1.00 0.00 C ATOM 71 CE1 TYR A 5 -7.182 6.456 -2.664 1.00 0.00 C ATOM 72 CE2 TYR A 5 -6.196 8.401 -1.708 1.00 0.00 C ATOM 73 CZ TYR A 5 -6.757 7.752 -2.785 1.00 0.00 C ATOM 74 OH TYR A 5 -6.898 8.400 -3.999 1.00 0.00 O ATOM 0 H TYR A 5 -5.658 2.799 -0.465 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.723 4.685 -0.044 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.295 5.324 1.279 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.933 6.347 1.688 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -7.392 4.778 -1.381 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.614 8.235 0.336 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -7.622 5.950 -3.511 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -5.865 9.425 -1.800 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.551 9.313 -3.925 1.00 0.00 H new ATOM 84 N GLY A 6 -4.189 3.097 2.398 1.00 0.00 N ATOM 85 CA GLY A 6 -3.213 2.862 3.426 1.00 0.00 C ATOM 86 C GLY A 6 -1.890 2.475 2.804 1.00 0.00 C ATOM 87 O GLY A 6 -1.857 2.103 1.608 1.00 0.00 O ATOM 0 H GLY A 6 -4.651 2.261 2.041 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.090 3.758 4.034 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.557 2.070 4.091 1.00 0.00 H new ATOM 91 N GLN A 7 -0.819 2.549 3.570 1.00 0.00 N ATOM 92 CA GLN A 7 0.496 2.175 3.087 1.00 0.00 C ATOM 93 C GLN A 7 0.615 0.659 3.098 1.00 0.00 C ATOM 94 O GLN A 7 0.630 0.043 4.146 1.00 0.00 O ATOM 95 CB GLN A 7 1.615 2.833 3.926 1.00 0.00 C ATOM 96 CG GLN A 7 3.046 2.561 3.423 1.00 0.00 C ATOM 97 CD GLN A 7 4.123 3.248 4.271 1.00 0.00 C ATOM 98 OE1 GLN A 7 3.954 3.457 5.466 1.00 0.00 O ATOM 99 NE2 GLN A 7 5.238 3.598 3.669 1.00 0.00 N ATOM 0 H GLN A 7 -0.835 2.868 4.539 1.00 0.00 H new ATOM 0 HA GLN A 7 0.617 2.537 2.066 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.450 3.910 3.944 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.533 2.481 4.954 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.225 1.486 3.420 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.133 2.901 2.391 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.359 3.415 2.673 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.982 4.053 4.198 1.00 0.00 H new ATOM 108 N CYS A 8 0.660 0.082 1.926 1.00 0.00 N ATOM 109 CA CYS A 8 0.693 -1.365 1.772 1.00 0.00 C ATOM 110 C CYS A 8 2.081 -1.943 1.938 1.00 0.00 C ATOM 111 O CYS A 8 2.239 -3.031 2.455 1.00 0.00 O ATOM 112 CB CYS A 8 0.121 -1.755 0.422 1.00 0.00 C ATOM 113 SG CYS A 8 0.830 -0.812 -0.973 1.00 0.00 S ATOM 0 H CYS A 8 0.675 0.595 1.044 1.00 0.00 H new ATOM 0 HA CYS A 8 0.080 -1.785 2.570 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.295 -2.818 0.257 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.959 -1.607 0.438 1.00 0.00 H new ATOM 118 N GLY A 9 3.089 -1.225 1.502 1.00 0.00 N ATOM 119 CA GLY A 9 4.411 -1.757 1.617 1.00 0.00 C ATOM 120 C GLY A 9 5.395 -1.064 0.739 1.00 0.00 C ATOM 121 O GLY A 9 5.626 -1.473 -0.400 1.00 0.00 O ATOM 0 H GLY A 9 3.018 -0.300 1.078 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.739 -1.679 2.654 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.393 -2.818 1.367 1.00 0.00 H new ATOM 125 N GLY A 10 5.913 0.016 1.228 1.00 0.00 N ATOM 126 CA GLY A 10 6.966 0.707 0.550 1.00 0.00 C ATOM 127 C GLY A 10 8.210 0.541 1.348 1.00 0.00 C ATOM 128 O GLY A 10 8.189 -0.197 2.355 1.00 0.00 O ATOM 0 H GLY A 10 5.620 0.445 2.106 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.101 0.306 -0.454 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.721 1.763 0.441 1.00 0.00 H new ATOM 132 N ILE A 11 9.279 1.181 0.959 1.00 0.00 N ATOM 133 CA ILE A 11 10.511 1.101 1.721 1.00 0.00 C ATOM 134 C ILE A 11 10.260 1.687 3.119 1.00 0.00 C ATOM 135 O ILE A 11 9.780 2.809 3.253 1.00 0.00 O ATOM 136 CB ILE A 11 11.672 1.851 1.011 1.00 0.00 C ATOM 137 CG1 ILE A 11 11.869 1.282 -0.402 1.00 0.00 C ATOM 138 CG2 ILE A 11 12.965 1.724 1.816 1.00 0.00 C ATOM 139 CD1 ILE A 11 12.894 2.024 -1.239 1.00 0.00 C ATOM 0 H ILE A 11 9.330 1.763 0.123 1.00 0.00 H new ATOM 0 HA ILE A 11 10.812 0.057 1.803 1.00 0.00 H new ATOM 0 HB ILE A 11 11.416 2.908 0.939 1.00 0.00 H new ATOM 0 HG12 ILE A 11 12.171 0.238 -0.321 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.912 1.298 -0.924 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.767 2.255 1.303 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.820 2.154 2.807 1.00 0.00 H new ATOM 0 HG23 ILE A 11 13.231 0.672 1.913 1.00 0.00 H new ATOM 0 HD11 ILE A 11 12.970 1.556 -2.221 1.00 0.00 H new ATOM 0 HD12 ILE A 11 12.586 3.063 -1.355 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.864 1.987 -0.743 1.00 0.00 H new ATOM 151 N GLY A 12 10.506 0.899 4.134 1.00 0.00 N ATOM 152 CA GLY A 12 10.252 1.340 5.480 1.00 0.00 C ATOM 153 C GLY A 12 9.008 0.693 6.067 1.00 0.00 C ATOM 154 O GLY A 12 8.717 0.857 7.254 1.00 0.00 O ATOM 0 H GLY A 12 10.880 -0.047 4.054 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.112 1.105 6.107 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.136 2.424 5.490 1.00 0.00 H new ATOM 158 N TYR A 13 8.279 -0.043 5.251 1.00 0.00 N ATOM 159 CA TYR A 13 7.082 -0.726 5.703 1.00 0.00 C ATOM 160 C TYR A 13 7.200 -2.204 5.375 1.00 0.00 C ATOM 161 O TYR A 13 7.635 -2.569 4.277 1.00 0.00 O ATOM 162 CB TYR A 13 5.833 -0.127 5.018 1.00 0.00 C ATOM 163 CG TYR A 13 4.480 -0.619 5.555 1.00 0.00 C ATOM 164 CD1 TYR A 13 3.943 -1.852 5.184 1.00 0.00 C ATOM 165 CD2 TYR A 13 3.734 0.175 6.409 1.00 0.00 C ATOM 166 CE1 TYR A 13 2.707 -2.269 5.652 1.00 0.00 C ATOM 167 CE2 TYR A 13 2.505 -0.237 6.885 1.00 0.00 C ATOM 168 CZ TYR A 13 1.994 -1.457 6.505 1.00 0.00 C ATOM 169 OH TYR A 13 0.747 -1.853 6.959 1.00 0.00 O ATOM 0 H TYR A 13 8.497 -0.184 4.265 1.00 0.00 H new ATOM 0 HA TYR A 13 6.977 -0.599 6.780 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.871 0.958 5.119 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.883 -0.350 3.952 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.501 -2.494 4.519 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.122 1.137 6.709 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.306 -3.225 5.349 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.945 0.398 7.555 1.00 0.00 H new ATOM 0 HH TYR A 13 0.381 -1.165 7.553 1.00 0.00 H new ATOM 179 N SER A 14 6.831 -3.025 6.320 1.00 0.00 N ATOM 180 CA SER A 14 6.818 -4.464 6.196 1.00 0.00 C ATOM 181 C SER A 14 5.722 -5.016 7.079 1.00 0.00 C ATOM 182 O SER A 14 5.860 -5.069 8.303 1.00 0.00 O ATOM 183 CB SER A 14 8.185 -5.054 6.566 1.00 0.00 C ATOM 184 OG SER A 14 9.165 -4.727 5.547 1.00 0.00 O ATOM 0 H SER A 14 6.518 -2.701 7.235 1.00 0.00 H new ATOM 0 HA SER A 14 6.619 -4.744 5.161 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.509 -4.663 7.531 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.106 -6.136 6.671 1.00 0.00 H new ATOM 189 N GLY A 15 4.622 -5.356 6.469 1.00 0.00 N ATOM 190 CA GLY A 15 3.493 -5.849 7.186 1.00 0.00 C ATOM 191 C GLY A 15 2.481 -6.396 6.229 1.00 0.00 C ATOM 192 O GLY A 15 2.864 -7.115 5.302 1.00 0.00 O ATOM 0 H GLY A 15 4.488 -5.297 5.460 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.805 -6.627 7.883 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.050 -5.049 7.779 1.00 0.00 H new ATOM 196 N PRO A 16 1.194 -6.076 6.400 1.00 0.00 N ATOM 197 CA PRO A 16 0.142 -6.529 5.499 1.00 0.00 C ATOM 198 C PRO A 16 0.273 -5.878 4.128 1.00 0.00 C ATOM 199 O PRO A 16 -0.099 -4.725 3.937 1.00 0.00 O ATOM 200 CB PRO A 16 -1.165 -6.080 6.182 1.00 0.00 C ATOM 201 CG PRO A 16 -0.770 -5.705 7.568 1.00 0.00 C ATOM 202 CD PRO A 16 0.652 -5.245 7.480 1.00 0.00 C ATOM 0 HA PRO A 16 0.184 -7.605 5.330 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.614 -5.236 5.658 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -1.903 -6.882 6.186 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.413 -4.915 7.957 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -0.864 -6.555 8.244 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.720 -4.183 7.246 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.186 -5.400 8.417 1.00 0.00 H new ATOM 210 N THR A 17 0.842 -6.596 3.204 1.00 0.00 N ATOM 211 CA THR A 17 1.040 -6.085 1.887 1.00 0.00 C ATOM 212 C THR A 17 -0.134 -6.435 0.985 1.00 0.00 C ATOM 213 O THR A 17 -0.320 -5.829 -0.069 1.00 0.00 O ATOM 214 CB THR A 17 2.362 -6.600 1.302 1.00 0.00 C ATOM 215 OG1 THR A 17 2.462 -8.023 1.509 1.00 0.00 O ATOM 216 CG2 THR A 17 3.553 -5.910 1.954 1.00 0.00 C ATOM 0 H THR A 17 1.179 -7.548 3.345 1.00 0.00 H new ATOM 0 HA THR A 17 1.098 -4.998 1.947 1.00 0.00 H new ATOM 0 HB THR A 17 2.373 -6.378 0.235 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.306 -8.350 1.133 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.477 -6.293 1.521 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.490 -4.836 1.782 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.545 -6.107 3.026 1.00 0.00 H new ATOM 224 N VAL A 18 -0.931 -7.408 1.416 1.00 0.00 N ATOM 225 CA VAL A 18 -2.106 -7.832 0.668 1.00 0.00 C ATOM 226 C VAL A 18 -3.223 -6.813 0.846 1.00 0.00 C ATOM 227 O VAL A 18 -3.789 -6.679 1.940 1.00 0.00 O ATOM 228 CB VAL A 18 -2.621 -9.229 1.124 1.00 0.00 C ATOM 229 CG1 VAL A 18 -3.802 -9.681 0.265 1.00 0.00 C ATOM 230 CG2 VAL A 18 -1.506 -10.261 1.080 1.00 0.00 C ATOM 0 H VAL A 18 -0.781 -7.920 2.286 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.814 -7.904 -0.380 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.962 -9.139 2.155 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.144 -10.659 0.603 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.615 -8.961 0.356 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.490 -9.746 -0.777 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.892 -11.228 1.403 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.127 -10.344 0.061 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -0.698 -9.953 1.744 1.00 0.00 H new ATOM 240 N CYS A 19 -3.522 -6.096 -0.202 1.00 0.00 N ATOM 241 CA CYS A 19 -4.567 -5.096 -0.174 1.00 0.00 C ATOM 242 C CYS A 19 -5.913 -5.746 -0.448 1.00 0.00 C ATOM 243 O CYS A 19 -5.970 -6.859 -1.002 1.00 0.00 O ATOM 244 CB CYS A 19 -4.291 -4.002 -1.211 1.00 0.00 C ATOM 245 SG CYS A 19 -2.701 -3.137 -0.992 1.00 0.00 S ATOM 0 H CYS A 19 -3.051 -6.184 -1.102 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.586 -4.639 0.815 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.314 -4.448 -2.206 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.097 -3.270 -1.171 1.00 0.00 H new ATOM 250 N ALA A 20 -6.982 -5.069 -0.038 1.00 0.00 N ATOM 251 CA ALA A 20 -8.352 -5.526 -0.245 1.00 0.00 C ATOM 252 C ALA A 20 -8.641 -5.783 -1.718 1.00 0.00 C ATOM 253 O ALA A 20 -8.028 -5.161 -2.599 1.00 0.00 O ATOM 254 CB ALA A 20 -9.338 -4.510 0.316 1.00 0.00 C ATOM 0 H ALA A 20 -6.920 -4.177 0.453 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.470 -6.470 0.287 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.356 -4.864 0.155 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.163 -4.384 1.384 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.202 -3.554 -0.189 1.00 0.00 H new ATOM 260 N SER A 21 -9.561 -6.677 -1.976 1.00 0.00 N ATOM 261 CA SER A 21 -9.924 -7.065 -3.317 1.00 0.00 C ATOM 262 C SER A 21 -10.435 -5.871 -4.137 1.00 0.00 C ATOM 263 O SER A 21 -11.492 -5.279 -3.847 1.00 0.00 O ATOM 264 CB SER A 21 -10.954 -8.185 -3.271 1.00 0.00 C ATOM 265 OG SER A 21 -10.448 -9.314 -2.567 1.00 0.00 O ATOM 0 H SER A 21 -10.087 -7.164 -1.250 1.00 0.00 H new ATOM 0 HA SER A 21 -9.029 -7.432 -3.820 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.863 -7.828 -2.788 1.00 0.00 H new ATOM 0 HB3 SER A 21 -11.226 -8.476 -4.286 1.00 0.00 H new ATOM 0 HG SER A 21 -11.128 -10.020 -2.549 1.00 0.00 H new ATOM 271 N GLY A 22 -9.672 -5.514 -5.138 1.00 0.00 N ATOM 272 CA GLY A 22 -10.014 -4.405 -5.970 1.00 0.00 C ATOM 273 C GLY A 22 -9.066 -3.260 -5.768 1.00 0.00 C ATOM 274 O GLY A 22 -9.069 -2.302 -6.534 1.00 0.00 O ATOM 0 H GLY A 22 -8.803 -5.984 -5.393 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -9.998 -4.713 -7.015 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.031 -4.081 -5.749 1.00 0.00 H new ATOM 278 N THR A 23 -8.254 -3.341 -4.741 1.00 0.00 N ATOM 279 CA THR A 23 -7.279 -2.317 -4.498 1.00 0.00 C ATOM 280 C THR A 23 -5.901 -2.908 -4.717 1.00 0.00 C ATOM 281 O THR A 23 -5.637 -4.045 -4.313 1.00 0.00 O ATOM 282 CB THR A 23 -7.407 -1.696 -3.072 1.00 0.00 C ATOM 283 OG1 THR A 23 -7.167 -2.672 -2.054 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.796 -1.121 -2.868 1.00 0.00 C ATOM 0 H THR A 23 -8.252 -4.105 -4.065 1.00 0.00 H new ATOM 0 HA THR A 23 -7.451 -1.497 -5.195 1.00 0.00 H new ATOM 0 HB THR A 23 -6.658 -0.908 -2.996 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.353 -3.567 -2.408 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.869 -0.692 -1.869 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.981 -0.345 -3.611 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.537 -1.913 -2.978 1.00 0.00 H new ATOM 292 N THR A 24 -5.055 -2.187 -5.368 1.00 0.00 N ATOM 293 CA THR A 24 -3.754 -2.683 -5.699 1.00 0.00 C ATOM 294 C THR A 24 -2.674 -1.880 -5.013 1.00 0.00 C ATOM 295 O THR A 24 -2.762 -0.657 -4.929 1.00 0.00 O ATOM 296 CB THR A 24 -3.540 -2.682 -7.231 1.00 0.00 C ATOM 297 OG1 THR A 24 -3.883 -1.381 -7.788 1.00 0.00 O ATOM 298 CG2 THR A 24 -4.386 -3.767 -7.896 1.00 0.00 C ATOM 0 H THR A 24 -5.240 -1.236 -5.688 1.00 0.00 H new ATOM 0 HA THR A 24 -3.689 -3.711 -5.342 1.00 0.00 H new ATOM 0 HB THR A 24 -2.488 -2.889 -7.427 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.376 -0.859 -7.121 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.220 -3.749 -8.973 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.102 -4.743 -7.502 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.440 -3.585 -7.688 1.00 0.00 H new ATOM 306 N CYS A 25 -1.686 -2.558 -4.498 1.00 0.00 N ATOM 307 CA CYS A 25 -0.571 -1.919 -3.853 1.00 0.00 C ATOM 308 C CYS A 25 0.281 -1.249 -4.910 1.00 0.00 C ATOM 309 O CYS A 25 0.945 -1.915 -5.720 1.00 0.00 O ATOM 310 CB CYS A 25 0.260 -2.942 -3.055 1.00 0.00 C ATOM 311 SG CYS A 25 1.680 -2.223 -2.151 1.00 0.00 S ATOM 0 H CYS A 25 -1.631 -3.576 -4.514 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.937 -1.173 -3.148 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.393 -3.444 -2.341 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.630 -3.705 -3.740 1.00 0.00 H new ATOM 316 N GLN A 26 0.205 0.043 -4.970 1.00 0.00 N ATOM 317 CA GLN A 26 0.949 0.778 -5.931 1.00 0.00 C ATOM 318 C GLN A 26 1.977 1.617 -5.244 1.00 0.00 C ATOM 319 O GLN A 26 1.663 2.362 -4.303 1.00 0.00 O ATOM 320 CB GLN A 26 0.040 1.649 -6.796 1.00 0.00 C ATOM 321 CG GLN A 26 -0.995 0.864 -7.584 1.00 0.00 C ATOM 322 CD GLN A 26 -1.771 1.725 -8.554 1.00 0.00 C ATOM 323 OE1 GLN A 26 -1.256 2.728 -9.078 1.00 0.00 O ATOM 324 NE2 GLN A 26 -2.994 1.347 -8.819 1.00 0.00 N ATOM 0 H GLN A 26 -0.374 0.613 -4.354 1.00 0.00 H new ATOM 0 HA GLN A 26 1.447 0.068 -6.590 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.473 2.369 -6.158 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.655 2.221 -7.491 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.497 0.065 -8.133 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.690 0.390 -6.891 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.380 0.518 -8.368 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.562 1.881 -9.477 1.00 0.00 H new ATOM 333 N VAL A 27 3.199 1.460 -5.670 1.00 0.00 N ATOM 334 CA VAL A 27 4.293 2.246 -5.170 1.00 0.00 C ATOM 335 C VAL A 27 4.127 3.657 -5.713 1.00 0.00 C ATOM 336 O VAL A 27 4.355 3.912 -6.903 1.00 0.00 O ATOM 337 CB VAL A 27 5.652 1.634 -5.608 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.828 2.451 -5.099 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.758 0.204 -5.108 1.00 0.00 C ATOM 0 H VAL A 27 3.466 0.778 -6.380 1.00 0.00 H new ATOM 0 HA VAL A 27 4.288 2.261 -4.080 1.00 0.00 H new ATOM 0 HB VAL A 27 5.688 1.646 -6.697 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.760 1.990 -5.426 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.766 3.465 -5.495 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.803 2.485 -4.010 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.713 -0.220 -5.418 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.692 0.193 -4.020 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.945 -0.389 -5.526 1.00 0.00 H new ATOM 349 N LEU A 28 3.661 4.538 -4.872 1.00 0.00 N ATOM 350 CA LEU A 28 3.352 5.896 -5.262 1.00 0.00 C ATOM 351 C LEU A 28 4.649 6.688 -5.240 1.00 0.00 C ATOM 352 O LEU A 28 4.975 7.422 -6.184 1.00 0.00 O ATOM 353 CB LEU A 28 2.310 6.470 -4.266 1.00 0.00 C ATOM 354 CG LEU A 28 1.470 7.694 -4.705 1.00 0.00 C ATOM 355 CD1 LEU A 28 0.334 7.923 -3.723 1.00 0.00 C ATOM 356 CD2 LEU A 28 2.308 8.956 -4.792 1.00 0.00 C ATOM 0 H LEU A 28 3.482 4.338 -3.888 1.00 0.00 H new ATOM 0 HA LEU A 28 2.924 5.948 -6.263 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.619 5.667 -4.009 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.838 6.740 -3.352 1.00 0.00 H new ATOM 0 HG LEU A 28 1.075 7.476 -5.697 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.252 8.786 -4.039 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.306 7.041 -3.694 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.743 8.107 -2.730 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.679 9.790 -5.103 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.741 9.173 -3.816 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.107 8.813 -5.520 1.00 0.00 H new ATOM 368 N ASN A 29 5.387 6.477 -4.184 1.00 0.00 N ATOM 369 CA ASN A 29 6.670 7.095 -3.941 1.00 0.00 C ATOM 370 C ASN A 29 7.577 5.962 -3.514 1.00 0.00 C ATOM 371 O ASN A 29 7.068 4.903 -3.198 1.00 0.00 O ATOM 372 CB ASN A 29 6.576 8.125 -2.793 1.00 0.00 C ATOM 373 CG ASN A 29 5.645 9.292 -3.043 1.00 0.00 C ATOM 374 OD1 ASN A 29 5.465 9.735 -4.161 1.00 0.00 O ATOM 375 ND2 ASN A 29 5.058 9.799 -1.994 1.00 0.00 N ATOM 0 H ASN A 29 5.102 5.844 -3.436 1.00 0.00 H new ATOM 0 HA ASN A 29 7.030 7.621 -4.825 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.250 7.609 -1.890 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.574 8.515 -2.594 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.425 10.592 -2.097 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.232 9.402 -1.071 1.00 0.00 H new ATOM 382 N PRO A 30 8.911 6.139 -3.480 1.00 0.00 N ATOM 383 CA PRO A 30 9.839 5.057 -3.096 1.00 0.00 C ATOM 384 C PRO A 30 9.505 4.412 -1.742 1.00 0.00 C ATOM 385 O PRO A 30 9.537 3.185 -1.602 1.00 0.00 O ATOM 386 CB PRO A 30 11.190 5.764 -3.031 1.00 0.00 C ATOM 387 CG PRO A 30 11.054 6.867 -4.012 1.00 0.00 C ATOM 388 CD PRO A 30 9.647 7.365 -3.853 1.00 0.00 C ATOM 0 HA PRO A 30 9.797 4.229 -3.804 1.00 0.00 H new ATOM 0 HB2 PRO A 30 11.397 6.141 -2.030 1.00 0.00 H new ATOM 0 HB3 PRO A 30 12.007 5.092 -3.294 1.00 0.00 H new ATOM 0 HG2 PRO A 30 11.776 7.659 -3.816 1.00 0.00 H new ATOM 0 HG3 PRO A 30 11.235 6.515 -5.028 1.00 0.00 H new ATOM 0 HD2 PRO A 30 9.573 8.132 -3.082 1.00 0.00 H new ATOM 0 HD3 PRO A 30 9.265 7.802 -4.776 1.00 0.00 H new ATOM 396 N TYR A 31 9.166 5.216 -0.750 1.00 0.00 N ATOM 397 CA TYR A 31 8.877 4.645 0.543 1.00 0.00 C ATOM 398 C TYR A 31 7.365 4.491 0.714 1.00 0.00 C ATOM 399 O TYR A 31 6.889 3.625 1.450 1.00 0.00 O ATOM 400 CB TYR A 31 9.408 5.559 1.673 1.00 0.00 C ATOM 401 CG TYR A 31 10.857 6.010 1.545 1.00 0.00 C ATOM 402 CD1 TYR A 31 11.899 5.273 2.090 1.00 0.00 C ATOM 403 CD2 TYR A 31 11.170 7.193 0.894 1.00 0.00 C ATOM 404 CE1 TYR A 31 13.210 5.706 1.981 1.00 0.00 C ATOM 405 CE2 TYR A 31 12.466 7.627 0.780 1.00 0.00 C ATOM 406 CZ TYR A 31 13.483 6.887 1.323 1.00 0.00 C ATOM 407 OH TYR A 31 14.780 7.333 1.200 1.00 0.00 O ATOM 0 H TYR A 31 9.087 6.231 -0.813 1.00 0.00 H new ATOM 0 HA TYR A 31 9.366 3.673 0.602 1.00 0.00 H new ATOM 0 HB2 TYR A 31 8.776 6.446 1.723 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.295 5.033 2.621 1.00 0.00 H new ATOM 0 HD1 TYR A 31 11.685 4.349 2.606 1.00 0.00 H new ATOM 0 HD2 TYR A 31 10.375 7.787 0.467 1.00 0.00 H new ATOM 0 HE1 TYR A 31 14.013 5.123 2.408 1.00 0.00 H new ATOM 0 HE2 TYR A 31 12.684 8.550 0.263 1.00 0.00 H new ATOM 0 HH TYR A 31 14.789 8.180 0.707 1.00 0.00 H new ATOM 417 N TYR A 32 6.610 5.315 0.028 1.00 0.00 N ATOM 418 CA TYR A 32 5.173 5.281 0.150 1.00 0.00 C ATOM 419 C TYR A 32 4.501 4.413 -0.926 1.00 0.00 C ATOM 420 O TYR A 32 4.487 4.766 -2.107 1.00 0.00 O ATOM 421 CB TYR A 32 4.615 6.702 0.135 1.00 0.00 C ATOM 422 CG TYR A 32 3.181 6.819 0.586 1.00 0.00 C ATOM 423 CD1 TYR A 32 2.175 7.093 -0.316 1.00 0.00 C ATOM 424 CD2 TYR A 32 2.839 6.669 1.925 1.00 0.00 C ATOM 425 CE1 TYR A 32 0.872 7.223 0.093 1.00 0.00 C ATOM 426 CE2 TYR A 32 1.531 6.792 2.345 1.00 0.00 C ATOM 427 CZ TYR A 32 0.553 7.077 1.423 1.00 0.00 C ATOM 428 OH TYR A 32 -0.752 7.214 1.825 1.00 0.00 O ATOM 0 H TYR A 32 6.967 6.017 -0.620 1.00 0.00 H new ATOM 0 HA TYR A 32 4.940 4.812 1.106 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.236 7.329 0.776 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.697 7.100 -0.876 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.417 7.207 -1.362 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.611 6.452 2.649 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.098 7.440 -0.628 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.278 6.666 3.387 1.00 0.00 H new ATOM 0 HH TYR A 32 -0.812 7.080 2.794 1.00 0.00 H new ATOM 438 N SER A 33 3.897 3.346 -0.513 1.00 0.00 N ATOM 439 CA SER A 33 3.115 2.524 -1.405 1.00 0.00 C ATOM 440 C SER A 33 1.715 2.496 -0.849 1.00 0.00 C ATOM 441 O SER A 33 1.548 2.386 0.361 1.00 0.00 O ATOM 442 CB SER A 33 3.693 1.117 -1.496 1.00 0.00 C ATOM 443 OG SER A 33 5.044 1.149 -1.910 1.00 0.00 O ATOM 0 H SER A 33 3.926 3.012 0.450 1.00 0.00 H new ATOM 0 HA SER A 33 3.124 2.930 -2.416 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.618 0.626 -0.526 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.108 0.525 -2.199 1.00 0.00 H new ATOM 0 HG SER A 33 5.283 2.062 -2.175 1.00 0.00 H new ATOM 449 N GLN A 34 0.736 2.603 -1.690 1.00 0.00 N ATOM 450 CA GLN A 34 -0.629 2.731 -1.244 1.00 0.00 C ATOM 451 C GLN A 34 -1.554 1.798 -2.018 1.00 0.00 C ATOM 452 O GLN A 34 -1.342 1.561 -3.206 1.00 0.00 O ATOM 453 CB GLN A 34 -1.047 4.205 -1.390 1.00 0.00 C ATOM 454 CG GLN A 34 -2.506 4.498 -1.139 1.00 0.00 C ATOM 455 CD GLN A 34 -2.794 5.982 -1.140 1.00 0.00 C ATOM 456 OE1 GLN A 34 -3.052 6.578 -2.173 1.00 0.00 O ATOM 457 NE2 GLN A 34 -2.845 6.574 0.025 1.00 0.00 N ATOM 0 H GLN A 34 0.852 2.605 -2.703 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.708 2.436 -0.198 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.451 4.803 -0.700 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -0.797 4.537 -2.398 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.110 4.011 -1.904 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.802 4.072 -0.180 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.624 6.051 0.873 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -3.106 7.558 0.086 1.00 0.00 H new ATOM 466 N CYS A 35 -2.532 1.222 -1.328 1.00 0.00 N ATOM 467 CA CYS A 35 -3.508 0.378 -1.963 1.00 0.00 C ATOM 468 C CYS A 35 -4.521 1.241 -2.699 1.00 0.00 C ATOM 469 O CYS A 35 -5.367 1.912 -2.070 1.00 0.00 O ATOM 470 CB CYS A 35 -4.232 -0.493 -0.940 1.00 0.00 C ATOM 471 SG CYS A 35 -3.153 -1.497 0.128 1.00 0.00 S ATOM 0 H CYS A 35 -2.661 1.332 -0.322 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.991 -0.275 -2.666 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.844 0.150 -0.308 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.912 -1.159 -1.471 1.00 0.00 H new ATOM 476 N LEU A 36 -4.399 1.262 -3.989 1.00 0.00 N ATOM 477 CA LEU A 36 -5.265 1.990 -4.865 1.00 0.00 C ATOM 478 C LEU A 36 -6.140 1.006 -5.590 1.00 0.00 C ATOM 479 O LEU A 36 -5.607 0.211 -6.399 1.00 0.00 O ATOM 480 CB LEU A 36 -4.451 2.826 -5.865 1.00 0.00 C ATOM 481 CG LEU A 36 -3.591 3.945 -5.266 1.00 0.00 C ATOM 482 CD1 LEU A 36 -2.754 4.609 -6.341 1.00 0.00 C ATOM 483 CD2 LEU A 36 -4.473 4.975 -4.585 1.00 0.00 C ATOM 484 OXT LEU A 36 -7.352 1.008 -5.362 1.00 0.00 O ATOM 0 H LEU A 36 -3.665 0.753 -4.481 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.880 2.679 -4.286 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.799 2.154 -6.423 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.141 3.270 -6.582 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.921 3.506 -4.527 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.151 5.400 -5.896 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.099 3.869 -6.801 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.409 5.036 -7.100 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.851 5.765 -4.163 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.160 5.404 -5.314 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.042 4.497 -3.788 1.00 0.00 H new TER 496 LEU A 36 HETATM 497 C1 MAN A 101 10.477 -5.024 5.933 1.00 0.00 C HETATM 498 C2 MAN A 101 11.003 -3.943 6.892 1.00 0.00 C HETATM 499 C3 MAN A 101 11.045 -2.607 6.165 1.00 0.00 C HETATM 500 C4 MAN A 101 11.912 -2.732 4.928 1.00 0.00 C HETATM 501 C5 MAN A 101 11.392 -3.855 4.017 1.00 0.00 C HETATM 502 C6 MAN A 101 12.301 -4.110 2.818 1.00 0.00 C HETATM 503 O2 MAN A 101 12.318 -4.247 7.305 1.00 0.00 O HETATM 504 O3 MAN A 101 11.637 -1.625 6.998 1.00 0.00 O HETATM 505 O4 MAN A 101 11.911 -1.497 4.235 1.00 0.00 O HETATM 506 O5 MAN A 101 11.334 -5.089 4.775 1.00 0.00 O HETATM 507 O6 MAN A 101 12.382 -2.970 1.956 1.00 0.00 O HETATM 0 HO6 MAN A 101 12.974 -3.172 1.202 1.00 0.00 H new HETATM 0 HO4 MAN A 101 12.086 -1.655 3.284 1.00 0.00 H new HETATM 0 HO3 MAN A 101 10.998 -0.898 7.152 1.00 0.00 H new HETATM 0 HO2 MAN A 101 12.789 -3.418 7.533 1.00 0.00 H new HETATM 0 H62 MAN A 101 13.299 -4.371 3.169 1.00 0.00 H new HETATM 0 H61 MAN A 101 11.927 -4.965 2.255 1.00 0.00 H new HETATM 0 H5 MAN A 101 10.413 -3.540 3.656 1.00 0.00 H new HETATM 0 H4 MAN A 101 12.930 -2.982 5.225 1.00 0.00 H new HETATM 0 H3 MAN A 101 10.026 -2.324 5.901 1.00 0.00 H new HETATM 0 H2 MAN A 101 10.342 -3.900 7.758 1.00 0.00 H new