USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 242 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 -156:sc= 0.799 USER MOD Set 1.2: A 34 GLN : amide:sc= -3.23! C(o=-2.4!,f=-2.1!) USER MOD Set 2.1: A 24 THR OG1 : rot 3:sc= 1.15 USER MOD Set 2.2: A 26 GLN : amide:sc= -1.92 K(o=-0.77,f=-1.5) USER MOD Set 3.1: A 2 GLN : amide:sc= 0.00996 K(o=0.013,f=-1.1) USER MOD Set 3.2: A 13 TYR OH : rot 180:sc= 0.00259 USER MOD Single : A 1 THR N :NH3+ 134:sc= 0.382 (180deg=0.0331) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.129 USER MOD Single : A 4 HIS : no HD1:sc= -1.34 K(o=-1.3,f=-0.82) USER MOD Single : A 7 GLN : amide:sc= 0.526 K(o=0.53,f=-0.61) USER MOD Single : A 14 SER OG : rot 180:sc= 0.00404 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0212 USER MOD Single : A 21 SER OG : rot 180:sc= 0.00409 USER MOD Single : A 23 THR OG1 : rot -23:sc= 0.385 USER MOD Single : A 29 ASN : amide:sc= -0.148 X(o=-0.15,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 167:sc= -0.217 USER MOD Single : A 101 MAN O2 : rot 143:sc= 0.0676 USER MOD Single : A 101 MAN O3 : rot 151:sc= 0.106 USER MOD Single : A 101 MAN O4 : rot 160:sc= 0.00781 USER MOD Single : A 101 MAN O6 : rot 26:sc= 0.0751 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -2.454 5.512 9.425 1.00 0.00 N ATOM 2 CA THR A 1 -2.195 6.058 8.120 1.00 0.00 C ATOM 3 C THR A 1 -1.023 5.285 7.518 1.00 0.00 C ATOM 4 O THR A 1 -0.334 4.565 8.244 1.00 0.00 O ATOM 5 CB THR A 1 -1.828 7.551 8.291 1.00 0.00 C ATOM 6 OG1 THR A 1 -2.777 8.148 9.185 1.00 0.00 O ATOM 7 CG2 THR A 1 -1.875 8.299 6.959 1.00 0.00 C ATOM 0 H1 THR A 1 -2.575 6.287 10.108 1.00 0.00 H new ATOM 0 H2 THR A 1 -3.321 4.938 9.395 1.00 0.00 H new ATOM 0 H3 THR A 1 -1.654 4.916 9.717 1.00 0.00 H new ATOM 0 HA THR A 1 -3.062 5.974 7.464 1.00 0.00 H new ATOM 0 HB THR A 1 -0.813 7.616 8.683 1.00 0.00 H new ATOM 0 HG1 THR A 1 -2.560 9.096 9.308 1.00 0.00 H new ATOM 0 HG21 THR A 1 -1.611 9.344 7.119 1.00 0.00 H new ATOM 0 HG22 THR A 1 -1.167 7.849 6.264 1.00 0.00 H new ATOM 0 HG23 THR A 1 -2.881 8.238 6.543 1.00 0.00 H new ATOM 17 N GLN A 2 -0.832 5.366 6.218 1.00 0.00 N ATOM 18 CA GLN A 2 0.320 4.774 5.606 1.00 0.00 C ATOM 19 C GLN A 2 1.004 5.856 4.780 1.00 0.00 C ATOM 20 O GLN A 2 0.329 6.637 4.100 1.00 0.00 O ATOM 21 CB GLN A 2 -0.079 3.574 4.737 1.00 0.00 C ATOM 22 CG GLN A 2 1.104 2.734 4.298 1.00 0.00 C ATOM 23 CD GLN A 2 1.840 2.124 5.482 1.00 0.00 C ATOM 24 OE1 GLN A 2 2.757 2.727 6.035 1.00 0.00 O ATOM 25 NE2 GLN A 2 1.473 0.929 5.859 1.00 0.00 N ATOM 0 H GLN A 2 -1.464 5.838 5.572 1.00 0.00 H new ATOM 0 HA GLN A 2 1.005 4.394 6.364 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -0.775 2.946 5.293 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -0.609 3.933 3.855 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.759 1.939 3.637 1.00 0.00 H new ATOM 0 HG3 GLN A 2 1.793 3.351 3.722 1.00 0.00 H new ATOM 0 HE21 GLN A 2 0.708 0.455 5.379 1.00 0.00 H new ATOM 0 HE22 GLN A 2 1.952 0.469 6.634 1.00 0.00 H new ATOM 34 N SER A 3 2.300 5.949 4.866 1.00 0.00 N ATOM 35 CA SER A 3 3.008 6.991 4.162 1.00 0.00 C ATOM 36 C SER A 3 3.784 6.427 2.970 1.00 0.00 C ATOM 37 O SER A 3 3.687 5.226 2.669 1.00 0.00 O ATOM 38 CB SER A 3 3.931 7.746 5.110 1.00 0.00 C ATOM 39 OG SER A 3 3.203 8.371 6.197 1.00 0.00 O ATOM 0 H SER A 3 2.890 5.322 5.413 1.00 0.00 H new ATOM 0 HA SER A 3 2.273 7.694 3.771 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.672 7.058 5.518 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.476 8.508 4.554 1.00 0.00 H new ATOM 44 N HIS A 4 4.545 7.294 2.285 1.00 0.00 N ATOM 45 CA HIS A 4 5.305 6.914 1.095 1.00 0.00 C ATOM 46 C HIS A 4 6.264 5.776 1.431 1.00 0.00 C ATOM 47 O HIS A 4 6.936 5.813 2.468 1.00 0.00 O ATOM 48 CB HIS A 4 6.087 8.121 0.537 1.00 0.00 C ATOM 49 CG HIS A 4 6.700 7.899 -0.817 1.00 0.00 C ATOM 50 ND1 HIS A 4 8.014 7.564 -1.009 1.00 0.00 N ATOM 51 CD2 HIS A 4 6.159 7.985 -2.052 1.00 0.00 C ATOM 52 CE1 HIS A 4 8.252 7.449 -2.292 1.00 0.00 C ATOM 53 NE2 HIS A 4 7.146 7.698 -2.950 1.00 0.00 N ATOM 0 H HIS A 4 4.648 8.275 2.544 1.00 0.00 H new ATOM 0 HA HIS A 4 4.605 6.577 0.331 1.00 0.00 H new ATOM 0 HB2 HIS A 4 5.415 8.978 0.481 1.00 0.00 H new ATOM 0 HB3 HIS A 4 6.878 8.381 1.241 1.00 0.00 H new ATOM 0 HD2 HIS A 4 5.135 8.235 -2.286 1.00 0.00 H new ATOM 0 HE1 HIS A 4 9.203 7.191 -2.735 1.00 0.00 H new ATOM 0 HE2 HIS A 4 7.041 7.680 -3.964 1.00 0.00 H new ATOM 62 N ALA A 5 6.258 4.760 0.570 1.00 0.00 N ATOM 63 CA ALA A 5 7.074 3.545 0.678 1.00 0.00 C ATOM 64 C ALA A 5 6.489 2.530 1.655 1.00 0.00 C ATOM 65 O ALA A 5 6.998 1.423 1.777 1.00 0.00 O ATOM 66 CB ALA A 5 8.557 3.829 0.958 1.00 0.00 C ATOM 0 H ALA A 5 5.661 4.758 -0.257 1.00 0.00 H new ATOM 0 HA ALA A 5 7.039 3.087 -0.310 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.101 2.887 1.026 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.971 4.430 0.149 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.652 4.371 1.899 1.00 0.00 H new ATOM 72 N GLY A 6 5.417 2.894 2.325 1.00 0.00 N ATOM 73 CA GLY A 6 4.784 1.980 3.235 1.00 0.00 C ATOM 74 C GLY A 6 3.808 1.090 2.511 1.00 0.00 C ATOM 75 O GLY A 6 3.207 1.526 1.516 1.00 0.00 O ATOM 0 H GLY A 6 4.973 3.809 2.254 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.540 1.370 3.729 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.265 2.538 4.014 1.00 0.00 H new ATOM 79 N GLN A 7 3.671 -0.155 2.968 1.00 0.00 N ATOM 80 CA GLN A 7 2.730 -1.105 2.377 1.00 0.00 C ATOM 81 C GLN A 7 1.301 -0.605 2.537 1.00 0.00 C ATOM 82 O GLN A 7 0.751 -0.604 3.626 1.00 0.00 O ATOM 83 CB GLN A 7 2.886 -2.504 2.985 1.00 0.00 C ATOM 84 CG GLN A 7 1.883 -3.539 2.452 1.00 0.00 C ATOM 85 CD GLN A 7 2.084 -4.913 3.062 1.00 0.00 C ATOM 86 OE1 GLN A 7 2.530 -5.039 4.199 1.00 0.00 O ATOM 87 NE2 GLN A 7 1.761 -5.951 2.333 1.00 0.00 N ATOM 0 H GLN A 7 4.205 -0.531 3.752 1.00 0.00 H new ATOM 0 HA GLN A 7 2.957 -1.182 1.314 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.897 -2.861 2.791 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.776 -2.432 4.067 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.869 -3.198 2.660 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.980 -3.609 1.369 1.00 0.00 H new ATOM 0 HE21 GLN A 7 1.393 -5.818 1.391 1.00 0.00 H new ATOM 0 HE22 GLN A 7 1.878 -6.893 2.707 1.00 0.00 H new ATOM 96 N CYS A 8 0.722 -0.197 1.450 1.00 0.00 N ATOM 97 CA CYS A 8 -0.588 0.404 1.470 1.00 0.00 C ATOM 98 C CYS A 8 -1.692 -0.612 1.411 1.00 0.00 C ATOM 99 O CYS A 8 -2.641 -0.514 2.140 1.00 0.00 O ATOM 100 CB CYS A 8 -0.732 1.388 0.326 1.00 0.00 C ATOM 101 SG CYS A 8 -0.413 0.667 -1.325 1.00 0.00 S ATOM 0 H CYS A 8 1.139 -0.268 0.522 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.681 0.928 2.422 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.741 1.801 0.341 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.045 2.219 0.487 1.00 0.00 H new ATOM 106 N GLY A 9 -1.568 -1.603 0.569 1.00 0.00 N ATOM 107 CA GLY A 9 -2.664 -2.503 0.422 1.00 0.00 C ATOM 108 C GLY A 9 -2.401 -3.591 -0.536 1.00 0.00 C ATOM 109 O GLY A 9 -2.709 -3.478 -1.723 1.00 0.00 O ATOM 0 H GLY A 9 -0.747 -1.799 -0.004 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.904 -2.934 1.394 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.542 -1.945 0.096 1.00 0.00 H new ATOM 113 N GLY A 10 -1.811 -4.626 -0.043 1.00 0.00 N ATOM 114 CA GLY A 10 -1.593 -5.786 -0.832 1.00 0.00 C ATOM 115 C GLY A 10 -2.572 -6.839 -0.419 1.00 0.00 C ATOM 116 O GLY A 10 -3.392 -6.600 0.486 1.00 0.00 O ATOM 0 H GLY A 10 -1.468 -4.690 0.915 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.714 -5.552 -1.890 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.573 -6.146 -0.700 1.00 0.00 H new ATOM 120 N ILE A 11 -2.539 -7.965 -1.059 1.00 0.00 N ATOM 121 CA ILE A 11 -3.400 -9.068 -0.684 1.00 0.00 C ATOM 122 C ILE A 11 -2.994 -9.567 0.706 1.00 0.00 C ATOM 123 O ILE A 11 -1.815 -9.782 0.973 1.00 0.00 O ATOM 124 CB ILE A 11 -3.321 -10.222 -1.718 1.00 0.00 C ATOM 125 CG1 ILE A 11 -3.685 -9.697 -3.110 1.00 0.00 C ATOM 126 CG2 ILE A 11 -4.251 -11.369 -1.319 1.00 0.00 C ATOM 127 CD1 ILE A 11 -3.578 -10.725 -4.211 1.00 0.00 C ATOM 0 H ILE A 11 -1.925 -8.156 -1.850 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.432 -8.719 -0.664 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.301 -10.605 -1.739 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.705 -9.313 -3.085 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.034 -8.856 -3.350 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.181 -12.168 -2.057 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.958 -11.751 -0.341 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.278 -11.006 -1.274 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.853 -10.269 -5.162 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.553 -11.092 -4.268 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.250 -11.556 -3.999 1.00 0.00 H new ATOM 139 N GLY A 12 -3.957 -9.663 1.594 1.00 0.00 N ATOM 140 CA GLY A 12 -3.683 -10.115 2.934 1.00 0.00 C ATOM 141 C GLY A 12 -3.567 -8.965 3.908 1.00 0.00 C ATOM 142 O GLY A 12 -3.664 -9.152 5.126 1.00 0.00 O ATOM 0 H GLY A 12 -4.934 -9.434 1.411 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.477 -10.787 3.259 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.757 -10.690 2.940 1.00 0.00 H new ATOM 146 N TYR A 13 -3.375 -7.778 3.383 1.00 0.00 N ATOM 147 CA TYR A 13 -3.217 -6.602 4.201 1.00 0.00 C ATOM 148 C TYR A 13 -4.591 -6.014 4.511 1.00 0.00 C ATOM 149 O TYR A 13 -5.270 -5.473 3.633 1.00 0.00 O ATOM 150 CB TYR A 13 -2.318 -5.580 3.482 1.00 0.00 C ATOM 151 CG TYR A 13 -1.921 -4.366 4.305 1.00 0.00 C ATOM 152 CD1 TYR A 13 -0.948 -4.463 5.284 1.00 0.00 C ATOM 153 CD2 TYR A 13 -2.497 -3.125 4.081 1.00 0.00 C ATOM 154 CE1 TYR A 13 -0.560 -3.361 6.016 1.00 0.00 C ATOM 155 CE2 TYR A 13 -2.115 -2.016 4.812 1.00 0.00 C ATOM 156 CZ TYR A 13 -1.148 -2.138 5.776 1.00 0.00 C ATOM 157 OH TYR A 13 -0.759 -1.030 6.503 1.00 0.00 O ATOM 0 H TYR A 13 -3.324 -7.602 2.380 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.735 -6.866 5.142 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.411 -6.087 3.154 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.833 -5.237 2.585 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.484 -5.419 5.478 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.258 -3.023 3.321 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.202 -3.456 6.775 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.576 -1.058 4.625 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.271 -0.249 6.208 1.00 0.00 H new ATOM 167 N SER A 14 -5.002 -6.141 5.744 1.00 0.00 N ATOM 168 CA SER A 14 -6.290 -5.659 6.173 1.00 0.00 C ATOM 169 C SER A 14 -6.151 -4.311 6.862 1.00 0.00 C ATOM 170 O SER A 14 -7.133 -3.731 7.335 1.00 0.00 O ATOM 171 CB SER A 14 -6.919 -6.688 7.103 1.00 0.00 C ATOM 172 OG SER A 14 -6.025 -7.010 8.163 1.00 0.00 O ATOM 0 H SER A 14 -4.453 -6.582 6.482 1.00 0.00 H new ATOM 0 HA SER A 14 -6.937 -5.519 5.307 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.851 -6.297 7.511 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.169 -7.589 6.543 1.00 0.00 H new ATOM 0 HG SER A 14 -6.443 -7.671 8.754 1.00 0.00 H new ATOM 178 N GLY A 15 -4.923 -3.817 6.899 1.00 0.00 N ATOM 179 CA GLY A 15 -4.632 -2.554 7.518 1.00 0.00 C ATOM 180 C GLY A 15 -5.092 -1.376 6.678 1.00 0.00 C ATOM 181 O GLY A 15 -5.689 -1.570 5.605 1.00 0.00 O ATOM 0 H GLY A 15 -4.110 -4.286 6.500 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.116 -2.511 8.494 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.559 -2.476 7.690 1.00 0.00 H new ATOM 185 N PRO A 16 -4.843 -0.145 7.138 1.00 0.00 N ATOM 186 CA PRO A 16 -5.236 1.058 6.415 1.00 0.00 C ATOM 187 C PRO A 16 -4.549 1.163 5.059 1.00 0.00 C ATOM 188 O PRO A 16 -3.318 1.186 4.969 1.00 0.00 O ATOM 189 CB PRO A 16 -4.785 2.206 7.327 1.00 0.00 C ATOM 190 CG PRO A 16 -3.766 1.605 8.229 1.00 0.00 C ATOM 191 CD PRO A 16 -4.161 0.174 8.405 1.00 0.00 C ATOM 0 HA PRO A 16 -6.305 1.067 6.204 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.364 3.028 6.748 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.623 2.612 7.894 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.768 1.684 7.797 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.740 2.123 9.188 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.294 -0.466 8.568 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.821 0.041 9.262 1.00 0.00 H new ATOM 199 N THR A 17 -5.348 1.229 4.033 1.00 0.00 N ATOM 200 CA THR A 17 -4.885 1.325 2.684 1.00 0.00 C ATOM 201 C THR A 17 -4.793 2.792 2.266 1.00 0.00 C ATOM 202 O THR A 17 -4.433 3.120 1.126 1.00 0.00 O ATOM 203 CB THR A 17 -5.845 0.551 1.746 1.00 0.00 C ATOM 204 OG1 THR A 17 -7.196 0.972 1.990 1.00 0.00 O ATOM 205 CG2 THR A 17 -5.756 -0.953 1.977 1.00 0.00 C ATOM 0 H THR A 17 -6.364 1.217 4.117 1.00 0.00 H new ATOM 0 HA THR A 17 -3.891 0.883 2.611 1.00 0.00 H new ATOM 0 HB THR A 17 -5.553 0.766 0.718 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.803 0.484 1.396 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.442 -1.466 1.303 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.738 -1.291 1.785 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.024 -1.179 3.009 1.00 0.00 H new ATOM 213 N VAL A 18 -5.131 3.666 3.196 1.00 0.00 N ATOM 214 CA VAL A 18 -5.116 5.085 2.971 1.00 0.00 C ATOM 215 C VAL A 18 -3.687 5.659 3.051 1.00 0.00 C ATOM 216 O VAL A 18 -3.048 5.697 4.124 1.00 0.00 O ATOM 217 CB VAL A 18 -6.112 5.842 3.927 1.00 0.00 C ATOM 218 CG1 VAL A 18 -5.798 5.622 5.408 1.00 0.00 C ATOM 219 CG2 VAL A 18 -6.174 7.325 3.596 1.00 0.00 C ATOM 0 H VAL A 18 -5.425 3.400 4.136 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.470 5.253 1.954 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.097 5.409 3.750 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.518 6.168 6.018 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.860 4.559 5.639 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.792 5.982 5.624 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.870 7.820 4.273 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.183 7.765 3.709 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.514 7.455 2.568 1.00 0.00 H new ATOM 229 N CYS A 19 -3.190 6.064 1.918 1.00 0.00 N ATOM 230 CA CYS A 19 -1.889 6.669 1.823 1.00 0.00 C ATOM 231 C CYS A 19 -1.989 8.139 2.143 1.00 0.00 C ATOM 232 O CYS A 19 -3.064 8.740 1.989 1.00 0.00 O ATOM 233 CB CYS A 19 -1.319 6.488 0.418 1.00 0.00 C ATOM 234 SG CYS A 19 -1.056 4.758 -0.052 1.00 0.00 S ATOM 0 H CYS A 19 -3.678 5.984 1.026 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.224 6.184 2.537 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.996 6.950 -0.300 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.370 7.021 0.350 1.00 0.00 H new ATOM 239 N ALA A 20 -0.903 8.705 2.634 1.00 0.00 N ATOM 240 CA ALA A 20 -0.820 10.124 2.922 1.00 0.00 C ATOM 241 C ALA A 20 -1.117 10.938 1.661 1.00 0.00 C ATOM 242 O ALA A 20 -0.790 10.501 0.537 1.00 0.00 O ATOM 243 CB ALA A 20 0.557 10.470 3.474 1.00 0.00 C ATOM 0 H ALA A 20 -0.048 8.190 2.846 1.00 0.00 H new ATOM 0 HA ALA A 20 -1.566 10.375 3.677 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.606 11.538 3.686 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.732 9.909 4.392 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.319 10.211 2.739 1.00 0.00 H new ATOM 249 N SER A 21 -1.755 12.076 1.847 1.00 0.00 N ATOM 250 CA SER A 21 -2.153 12.950 0.766 1.00 0.00 C ATOM 251 C SER A 21 -0.967 13.287 -0.150 1.00 0.00 C ATOM 252 O SER A 21 0.048 13.828 0.295 1.00 0.00 O ATOM 253 CB SER A 21 -2.761 14.213 1.364 1.00 0.00 C ATOM 254 OG SER A 21 -3.806 13.864 2.273 1.00 0.00 O ATOM 0 H SER A 21 -2.015 12.424 2.770 1.00 0.00 H new ATOM 0 HA SER A 21 -2.893 12.444 0.146 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.993 14.787 1.882 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.154 14.849 0.571 1.00 0.00 H new ATOM 0 HG SER A 21 -4.192 14.679 2.656 1.00 0.00 H new ATOM 260 N GLY A 22 -1.090 12.918 -1.405 1.00 0.00 N ATOM 261 CA GLY A 22 -0.047 13.170 -2.364 1.00 0.00 C ATOM 262 C GLY A 22 0.620 11.896 -2.833 1.00 0.00 C ATOM 263 O GLY A 22 1.390 11.911 -3.802 1.00 0.00 O ATOM 0 H GLY A 22 -1.908 12.440 -1.783 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.465 13.696 -3.222 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.701 13.827 -1.920 1.00 0.00 H new ATOM 267 N THR A 23 0.339 10.794 -2.161 1.00 0.00 N ATOM 268 CA THR A 23 0.896 9.513 -2.552 1.00 0.00 C ATOM 269 C THR A 23 -0.230 8.551 -2.924 1.00 0.00 C ATOM 270 O THR A 23 -1.338 8.643 -2.366 1.00 0.00 O ATOM 271 CB THR A 23 1.794 8.897 -1.434 1.00 0.00 C ATOM 272 OG1 THR A 23 1.048 8.692 -0.220 1.00 0.00 O ATOM 273 CG2 THR A 23 2.971 9.800 -1.130 1.00 0.00 C ATOM 0 H THR A 23 -0.270 10.761 -1.344 1.00 0.00 H new ATOM 0 HA THR A 23 1.534 9.679 -3.420 1.00 0.00 H new ATOM 0 HB THR A 23 2.152 7.937 -1.805 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.273 9.292 -0.207 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.582 9.350 -0.348 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.572 9.930 -2.030 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.607 10.771 -0.793 1.00 0.00 H new ATOM 281 N THR A 24 0.015 7.671 -3.861 1.00 0.00 N ATOM 282 CA THR A 24 -0.995 6.738 -4.292 1.00 0.00 C ATOM 283 C THR A 24 -0.609 5.315 -3.918 1.00 0.00 C ATOM 284 O THR A 24 0.570 4.995 -3.841 1.00 0.00 O ATOM 285 CB THR A 24 -1.246 6.851 -5.820 1.00 0.00 C ATOM 286 OG1 THR A 24 -0.006 6.728 -6.570 1.00 0.00 O ATOM 287 CG2 THR A 24 -1.915 8.176 -6.158 1.00 0.00 C ATOM 0 H THR A 24 0.910 7.581 -4.342 1.00 0.00 H new ATOM 0 HA THR A 24 -1.923 6.990 -3.778 1.00 0.00 H new ATOM 0 HB THR A 24 -1.907 6.032 -6.103 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.734 6.550 -5.952 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.082 8.235 -7.233 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.871 8.244 -5.638 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.272 8.999 -5.845 1.00 0.00 H new ATOM 295 N CYS A 25 -1.583 4.473 -3.666 1.00 0.00 N ATOM 296 CA CYS A 25 -1.299 3.090 -3.337 1.00 0.00 C ATOM 297 C CYS A 25 -0.935 2.354 -4.609 1.00 0.00 C ATOM 298 O CYS A 25 -1.799 2.077 -5.443 1.00 0.00 O ATOM 299 CB CYS A 25 -2.507 2.421 -2.653 1.00 0.00 C ATOM 300 SG CYS A 25 -2.241 0.664 -2.204 1.00 0.00 S ATOM 0 H CYS A 25 -2.574 4.716 -3.681 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.466 3.052 -2.635 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.755 2.981 -1.751 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.369 2.488 -3.317 1.00 0.00 H new ATOM 305 N GLN A 26 0.332 2.097 -4.803 1.00 0.00 N ATOM 306 CA GLN A 26 0.757 1.441 -5.995 1.00 0.00 C ATOM 307 C GLN A 26 1.062 -0.009 -5.743 1.00 0.00 C ATOM 308 O GLN A 26 1.923 -0.367 -4.914 1.00 0.00 O ATOM 309 CB GLN A 26 1.916 2.162 -6.672 1.00 0.00 C ATOM 310 CG GLN A 26 1.568 3.583 -7.094 1.00 0.00 C ATOM 311 CD GLN A 26 2.616 4.205 -7.985 1.00 0.00 C ATOM 312 OE1 GLN A 26 3.294 3.509 -8.746 1.00 0.00 O ATOM 313 NE2 GLN A 26 2.764 5.507 -7.908 1.00 0.00 N ATOM 0 H GLN A 26 1.079 2.334 -4.150 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.077 1.480 -6.696 1.00 0.00 H new ATOM 0 HB2 GLN A 26 2.767 2.189 -5.991 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.227 1.594 -7.549 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.611 3.577 -7.616 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.442 4.200 -6.204 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.185 6.049 -7.267 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.458 5.977 -8.489 1.00 0.00 H new ATOM 322 N VAL A 27 0.344 -0.837 -6.440 1.00 0.00 N ATOM 323 CA VAL A 27 0.457 -2.262 -6.328 1.00 0.00 C ATOM 324 C VAL A 27 1.596 -2.754 -7.186 1.00 0.00 C ATOM 325 O VAL A 27 1.508 -2.765 -8.427 1.00 0.00 O ATOM 326 CB VAL A 27 -0.869 -2.963 -6.727 1.00 0.00 C ATOM 327 CG1 VAL A 27 -0.752 -4.481 -6.644 1.00 0.00 C ATOM 328 CG2 VAL A 27 -2.004 -2.472 -5.851 1.00 0.00 C ATOM 0 H VAL A 27 -0.354 -0.534 -7.119 1.00 0.00 H new ATOM 0 HA VAL A 27 0.662 -2.511 -5.287 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.082 -2.706 -7.765 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.700 -4.935 -6.931 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.033 -4.823 -7.319 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.505 -4.772 -5.623 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.929 -2.971 -6.140 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.782 -2.696 -4.808 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.119 -1.395 -5.974 1.00 0.00 H new ATOM 338 N LEU A 28 2.677 -3.096 -6.536 1.00 0.00 N ATOM 339 CA LEU A 28 3.832 -3.610 -7.210 1.00 0.00 C ATOM 340 C LEU A 28 3.640 -5.104 -7.382 1.00 0.00 C ATOM 341 O LEU A 28 3.424 -5.593 -8.480 1.00 0.00 O ATOM 342 CB LEU A 28 5.106 -3.324 -6.391 1.00 0.00 C ATOM 343 CG LEU A 28 5.341 -1.867 -5.970 1.00 0.00 C ATOM 344 CD1 LEU A 28 6.640 -1.752 -5.207 1.00 0.00 C ATOM 345 CD2 LEU A 28 5.344 -0.932 -7.170 1.00 0.00 C ATOM 0 H LEU A 28 2.778 -3.025 -5.524 1.00 0.00 H new ATOM 0 HA LEU A 28 3.948 -3.128 -8.181 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.077 -3.938 -5.491 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.966 -3.653 -6.974 1.00 0.00 H new ATOM 0 HG LEU A 28 4.518 -1.567 -5.322 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.798 -0.715 -4.912 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.596 -2.379 -4.317 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.464 -2.079 -5.841 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.513 0.091 -6.834 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.138 -1.224 -7.857 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.383 -0.992 -7.680 1.00 0.00 H new ATOM 357 N ASN A 29 3.744 -5.812 -6.294 1.00 0.00 N ATOM 358 CA ASN A 29 3.474 -7.227 -6.253 1.00 0.00 C ATOM 359 C ASN A 29 2.045 -7.402 -5.776 1.00 0.00 C ATOM 360 O ASN A 29 1.466 -6.439 -5.271 1.00 0.00 O ATOM 361 CB ASN A 29 4.443 -7.953 -5.315 1.00 0.00 C ATOM 362 CG ASN A 29 5.885 -7.828 -5.729 1.00 0.00 C ATOM 363 OD1 ASN A 29 6.378 -8.605 -6.544 1.00 0.00 O ATOM 364 ND2 ASN A 29 6.582 -6.893 -5.142 1.00 0.00 N ATOM 0 H ASN A 29 4.023 -5.420 -5.395 1.00 0.00 H new ATOM 0 HA ASN A 29 3.609 -7.660 -7.244 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.327 -7.556 -4.307 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.175 -9.009 -5.274 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.574 -6.787 -5.354 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.134 -6.268 -4.471 1.00 0.00 H new ATOM 371 N PRO A 30 1.441 -8.599 -5.896 1.00 0.00 N ATOM 372 CA PRO A 30 0.076 -8.828 -5.406 1.00 0.00 C ATOM 373 C PRO A 30 -0.058 -8.552 -3.899 1.00 0.00 C ATOM 374 O PRO A 30 -1.023 -7.925 -3.454 1.00 0.00 O ATOM 375 CB PRO A 30 -0.167 -10.315 -5.693 1.00 0.00 C ATOM 376 CG PRO A 30 0.766 -10.641 -6.797 1.00 0.00 C ATOM 377 CD PRO A 30 1.986 -9.803 -6.561 1.00 0.00 C ATOM 0 HA PRO A 30 -0.641 -8.163 -5.887 1.00 0.00 H new ATOM 0 HB2 PRO A 30 0.032 -10.926 -4.813 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.202 -10.499 -5.981 1.00 0.00 H new ATOM 0 HG2 PRO A 30 1.015 -11.702 -6.798 1.00 0.00 H new ATOM 0 HG3 PRO A 30 0.319 -10.417 -7.766 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.713 -10.317 -5.932 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.491 -9.554 -7.494 1.00 0.00 H new ATOM 385 N TYR A 31 0.921 -8.989 -3.113 1.00 0.00 N ATOM 386 CA TYR A 31 0.831 -8.814 -1.676 1.00 0.00 C ATOM 387 C TYR A 31 1.591 -7.567 -1.240 1.00 0.00 C ATOM 388 O TYR A 31 1.252 -6.941 -0.237 1.00 0.00 O ATOM 389 CB TYR A 31 1.389 -10.050 -0.942 1.00 0.00 C ATOM 390 CG TYR A 31 0.786 -11.365 -1.397 1.00 0.00 C ATOM 391 CD1 TYR A 31 1.351 -12.086 -2.443 1.00 0.00 C ATOM 392 CD2 TYR A 31 -0.348 -11.874 -0.793 1.00 0.00 C ATOM 393 CE1 TYR A 31 0.795 -13.271 -2.868 1.00 0.00 C ATOM 394 CE2 TYR A 31 -0.905 -13.060 -1.208 1.00 0.00 C ATOM 395 CZ TYR A 31 -0.333 -13.752 -2.245 1.00 0.00 C ATOM 396 OH TYR A 31 -0.904 -14.928 -2.673 1.00 0.00 O ATOM 0 H TYR A 31 1.766 -9.456 -3.441 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.221 -8.695 -1.415 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.469 -10.088 -1.087 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.215 -9.933 0.128 1.00 0.00 H new ATOM 0 HD1 TYR A 31 2.239 -11.711 -2.929 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.805 -11.330 0.020 1.00 0.00 H new ATOM 0 HE1 TYR A 31 1.241 -13.819 -3.685 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.788 -13.445 -0.720 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.693 -15.127 -2.126 1.00 0.00 H new ATOM 406 N TYR A 32 2.581 -7.168 -2.007 1.00 0.00 N ATOM 407 CA TYR A 32 3.316 -5.985 -1.661 1.00 0.00 C ATOM 408 C TYR A 32 2.924 -4.818 -2.539 1.00 0.00 C ATOM 409 O TYR A 32 3.205 -4.793 -3.736 1.00 0.00 O ATOM 410 CB TYR A 32 4.829 -6.216 -1.696 1.00 0.00 C ATOM 411 CG TYR A 32 5.614 -5.017 -1.219 1.00 0.00 C ATOM 412 CD1 TYR A 32 5.646 -4.680 0.131 1.00 0.00 C ATOM 413 CD2 TYR A 32 6.314 -4.220 -2.110 1.00 0.00 C ATOM 414 CE1 TYR A 32 6.351 -3.582 0.576 1.00 0.00 C ATOM 415 CE2 TYR A 32 7.021 -3.126 -1.669 1.00 0.00 C ATOM 416 CZ TYR A 32 7.037 -2.809 -0.331 1.00 0.00 C ATOM 417 OH TYR A 32 7.743 -1.707 0.098 1.00 0.00 O ATOM 0 H TYR A 32 2.887 -7.639 -2.858 1.00 0.00 H new ATOM 0 HA TYR A 32 3.052 -5.737 -0.633 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.075 -7.077 -1.074 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.131 -6.461 -2.714 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.109 -5.290 0.843 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.304 -4.461 -3.163 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.364 -3.331 1.626 1.00 0.00 H new ATOM 0 HE2 TYR A 32 7.564 -2.515 -2.374 1.00 0.00 H new ATOM 0 HH TYR A 32 7.839 -1.072 -0.642 1.00 0.00 H new ATOM 427 N SER A 33 2.333 -3.849 -1.941 1.00 0.00 N ATOM 428 CA SER A 33 1.913 -2.658 -2.606 1.00 0.00 C ATOM 429 C SER A 33 2.319 -1.523 -1.696 1.00 0.00 C ATOM 430 O SER A 33 2.202 -1.670 -0.487 1.00 0.00 O ATOM 431 CB SER A 33 0.393 -2.705 -2.774 1.00 0.00 C ATOM 432 OG SER A 33 -0.012 -3.934 -3.388 1.00 0.00 O ATOM 0 H SER A 33 2.119 -3.858 -0.944 1.00 0.00 H new ATOM 0 HA SER A 33 2.357 -2.541 -3.595 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.088 -2.603 -1.801 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.063 -1.863 -3.383 1.00 0.00 H new ATOM 0 HG SER A 33 -0.982 -4.040 -3.299 1.00 0.00 H new ATOM 438 N GLN A 34 2.808 -0.430 -2.228 1.00 0.00 N ATOM 439 CA GLN A 34 3.292 0.642 -1.380 1.00 0.00 C ATOM 440 C GLN A 34 2.824 1.990 -1.869 1.00 0.00 C ATOM 441 O GLN A 34 2.531 2.163 -3.054 1.00 0.00 O ATOM 442 CB GLN A 34 4.824 0.615 -1.245 1.00 0.00 C ATOM 443 CG GLN A 34 5.586 0.780 -2.549 1.00 0.00 C ATOM 444 CD GLN A 34 7.084 0.795 -2.339 1.00 0.00 C ATOM 445 OE1 GLN A 34 7.731 -0.234 -2.352 1.00 0.00 O ATOM 446 NE2 GLN A 34 7.646 1.954 -2.157 1.00 0.00 N ATOM 0 H GLN A 34 2.883 -0.256 -3.230 1.00 0.00 H new ATOM 0 HA GLN A 34 2.868 0.477 -0.390 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.128 1.408 -0.561 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.117 -0.330 -0.787 1.00 0.00 H new ATOM 0 HG2 GLN A 34 5.324 -0.033 -3.226 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.279 1.708 -3.032 1.00 0.00 H new ATOM 0 HE21 GLN A 34 7.078 2.801 -2.151 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.655 2.016 -2.020 1.00 0.00 H new ATOM 455 N CYS A 35 2.731 2.923 -0.959 1.00 0.00 N ATOM 456 CA CYS A 35 2.329 4.268 -1.286 1.00 0.00 C ATOM 457 C CYS A 35 3.441 4.991 -2.029 1.00 0.00 C ATOM 458 O CYS A 35 4.551 5.173 -1.501 1.00 0.00 O ATOM 459 CB CYS A 35 1.954 5.045 -0.030 1.00 0.00 C ATOM 460 SG CYS A 35 0.637 4.276 0.953 1.00 0.00 S ATOM 0 H CYS A 35 2.931 2.774 0.030 1.00 0.00 H new ATOM 0 HA CYS A 35 1.452 4.208 -1.931 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.841 5.155 0.594 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.639 6.048 -0.317 1.00 0.00 H new ATOM 465 N LEU A 36 3.158 5.352 -3.234 1.00 0.00 N ATOM 466 CA LEU A 36 4.041 6.085 -4.070 1.00 0.00 C ATOM 467 C LEU A 36 3.278 7.286 -4.562 1.00 0.00 C ATOM 468 O LEU A 36 2.321 7.114 -5.347 1.00 0.00 O ATOM 469 CB LEU A 36 4.546 5.235 -5.244 1.00 0.00 C ATOM 470 CG LEU A 36 5.353 3.981 -4.890 1.00 0.00 C ATOM 471 CD1 LEU A 36 5.733 3.214 -6.147 1.00 0.00 C ATOM 472 CD2 LEU A 36 6.598 4.351 -4.112 1.00 0.00 C ATOM 473 OXT LEU A 36 3.581 8.388 -4.125 1.00 0.00 O ATOM 0 H LEU A 36 2.267 5.134 -3.680 1.00 0.00 H new ATOM 0 HA LEU A 36 4.928 6.387 -3.512 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.685 4.929 -5.837 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.163 5.868 -5.881 1.00 0.00 H new ATOM 0 HG LEU A 36 4.728 3.341 -4.267 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.305 2.328 -5.873 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.829 2.913 -6.677 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.337 3.851 -6.793 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.158 3.448 -3.870 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.220 5.013 -4.714 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.314 4.859 -3.191 1.00 0.00 H new TER 485 LEU A 36 HETATM 486 C1 MAN A 101 4.042 9.184 6.976 1.00 0.00 C HETATM 487 C2 MAN A 101 3.294 9.671 8.231 1.00 0.00 C HETATM 488 C3 MAN A 101 2.149 10.582 7.835 1.00 0.00 C HETATM 489 C4 MAN A 101 2.692 11.751 7.023 1.00 0.00 C HETATM 490 C5 MAN A 101 3.462 11.222 5.795 1.00 0.00 C HETATM 491 C6 MAN A 101 4.139 12.319 5.000 1.00 0.00 C HETATM 492 O2 MAN A 101 4.170 10.410 9.058 1.00 0.00 O HETATM 493 O3 MAN A 101 1.550 11.107 9.012 1.00 0.00 O HETATM 494 O4 MAN A 101 1.608 12.591 6.629 1.00 0.00 O HETATM 495 O5 MAN A 101 4.518 10.326 6.239 1.00 0.00 O HETATM 496 O6 MAN A 101 5.179 12.927 5.766 1.00 0.00 O HETATM 0 HO6 MAN A 101 5.516 12.287 6.427 1.00 0.00 H new HETATM 0 HO4 MAN A 101 1.950 13.480 6.399 1.00 0.00 H new HETATM 0 HO3 MAN A 101 1.173 11.991 8.821 1.00 0.00 H new HETATM 0 HO2 MAN A 101 3.685 11.161 9.460 1.00 0.00 H new HETATM 0 H62 MAN A 101 4.552 11.906 4.079 1.00 0.00 H new HETATM 0 H61 MAN A 101 3.405 13.072 4.711 1.00 0.00 H new HETATM 0 H5 MAN A 101 2.724 10.728 5.164 1.00 0.00 H new HETATM 0 H4 MAN A 101 3.385 12.336 7.628 1.00 0.00 H new HETATM 0 H3 MAN A 101 1.423 10.018 7.250 1.00 0.00 H new HETATM 0 H2 MAN A 101 2.915 8.798 8.762 1.00 0.00 H new