USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=34 USER MOD reduce.3.24.130724 removed 329 hydrogens (89 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 NoAdj-H: A 3 ASNHD21 : A 3 ASN ND2 : A 33 NAG C1 :(H bumps) USER MOD Set 1.1: A 37 MAN O6 : rot 81:sc= 0.199 USER MOD Set 1.2: A 40 MAN O6 : rot -1:sc= 0.977 USER MOD Set 2.1: A 35 MAN O2 : rot 25:sc= 0.286 USER MOD Set 2.2: A 37 MAN O4 : rot 160:sc= 0 USER MOD Set 2.3: A 39 MAN O6 : rot 133:sc= 0.0585 USER MOD Set 3.1: A 37 MAN O3 : rot -88:sc= 0.237 USER MOD Set 3.2: A 39 MAN O2 : rot 156:sc= 0.257 USER MOD Set 4.1: A 36 MAN O4 : rot 29:sc= 0.00543 USER MOD Set 4.2: A 38 MAN O6 : rot -29:sc= 0.0102 USER MOD Set 5.1: A 17 HIS : no HE2:sc= 0 K(o=1.1,f=-1.3!) USER MOD Set 5.2: A 20 GLN : amide:sc= -0.587 X(o=1.1,f=1.3) USER MOD Set 5.3: A 21 THR OG1 : rot -52:sc= 0.689 USER MOD Set 5.4: A 31 THR OG1 : rot 159:sc= 0.959 USER MOD Set 6.1: A 14 GLN : amide:sc= -1.32 X(o=-1.3,f=-1.7) USER MOD Set 6.2: A 18 LYS NZ :NH3+ -179:sc= -0.0146 (180deg=-0.00868) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -81:sc= 0.667 USER MOD Single : A 11 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00322) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 NAG O3 : rot 129:sc= 0.534 USER MOD Single : A 33 NAG O6 : rot 87:sc= 0.106 USER MOD Single : A 34 NAG O3 : rot 132:sc= 0.517 USER MOD Single : A 34 NAG O6 : rot -30:sc= 0.0327 USER MOD Single : A 35 MAN O4 : rot -171:sc= 0.499 USER MOD Single : A 36 MAN O2 : rot 180:sc= 0 USER MOD Single : A 38 MAN O2 : rot 150:sc= 0.0369 USER MOD Single : A 38 MAN O3 : rot 152:sc= 0.029 USER MOD Single : A 38 MAN O4 : rot 160:sc= 0 USER MOD Single : A 39 MAN O3 : rot 180:sc= 0 USER MOD Single : A 39 MAN O4 : rot 160:sc= 0 USER MOD Single : A 40 MAN O2 : rot 155:sc= 0.0297 USER MOD Single : A 40 MAN O3 : rot 180:sc= 0.0312 USER MOD Single : A 40 MAN O4 : rot 160:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.171 8.572 -0.448 1.00 0.00 N ATOM 2 CA CYS A 1 -3.531 7.350 0.290 1.00 0.00 C ATOM 3 C CYS A 1 -5.015 7.006 0.173 1.00 0.00 C ATOM 4 O CYS A 1 -5.346 5.859 -0.118 1.00 0.00 O ATOM 5 CB CYS A 1 -3.153 7.460 1.774 1.00 0.00 C ATOM 6 SG CYS A 1 -1.393 7.335 2.204 1.00 0.00 S ATOM 0 H1 CYS A 1 -2.154 8.759 -0.335 1.00 0.00 H new ATOM 0 H2 CYS A 1 -3.390 8.445 -1.457 1.00 0.00 H new ATOM 0 H3 CYS A 1 -3.714 9.376 -0.074 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.959 6.545 -0.172 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.523 8.416 2.145 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -3.688 6.680 2.316 1.00 0.00 H new ATOM 13 N SER A 2 -5.888 7.984 0.465 1.00 0.00 N ATOM 14 CA SER A 2 -7.334 7.840 0.630 1.00 0.00 C ATOM 15 C SER A 2 -7.675 7.213 1.986 1.00 0.00 C ATOM 16 O SER A 2 -8.508 7.749 2.716 1.00 0.00 O ATOM 17 CB SER A 2 -7.991 7.098 -0.544 1.00 0.00 C ATOM 18 OG SER A 2 -9.395 7.208 -0.452 1.00 0.00 O ATOM 0 H SER A 2 -5.581 8.948 0.599 1.00 0.00 H new ATOM 0 HA SER A 2 -7.762 8.843 0.620 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.645 7.516 -1.490 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.698 6.048 -0.533 1.00 0.00 H new ATOM 0 HG SER A 2 -9.810 6.735 -1.203 1.00 0.00 H new ATOM 24 N ASN A 3 -7.024 6.093 2.324 1.00 0.00 N ATOM 25 CA ASN A 3 -7.156 5.398 3.597 1.00 0.00 C ATOM 26 C ASN A 3 -5.802 4.808 3.990 1.00 0.00 C ATOM 27 O ASN A 3 -5.066 4.309 3.138 1.00 0.00 O ATOM 28 CB ASN A 3 -8.233 4.309 3.504 1.00 0.00 C ATOM 29 CG ASN A 3 -7.970 3.337 2.357 1.00 0.00 C ATOM 30 OD1 ASN A 3 -7.327 2.306 2.552 1.00 0.00 O ATOM 31 ND2 ASN A 3 -8.467 3.688 1.166 1.00 0.00 N ATOM 0 H ASN A 3 -6.369 5.635 1.691 1.00 0.00 H new ATOM 0 HA ASN A 3 -7.469 6.102 4.368 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -8.273 3.758 4.444 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -9.209 4.775 3.367 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -8.992 4.557 1.069 1.00 0.00 H new ATOM 37 N LEU A 4 -5.483 4.870 5.290 1.00 0.00 N ATOM 38 CA LEU A 4 -4.232 4.383 5.851 1.00 0.00 C ATOM 39 C LEU A 4 -4.360 2.891 6.165 1.00 0.00 C ATOM 40 O LEU A 4 -4.360 2.485 7.326 1.00 0.00 O ATOM 41 CB LEU A 4 -3.861 5.208 7.094 1.00 0.00 C ATOM 42 CG LEU A 4 -3.733 6.718 6.825 1.00 0.00 C ATOM 43 CD1 LEU A 4 -3.367 7.430 8.132 1.00 0.00 C ATOM 44 CD2 LEU A 4 -2.673 7.031 5.763 1.00 0.00 C ATOM 0 H LEU A 4 -6.107 5.271 5.990 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.425 4.502 5.129 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.617 5.049 7.863 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.917 4.839 7.494 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.692 7.072 6.446 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.274 8.501 7.950 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.147 7.254 8.873 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.419 7.042 8.504 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.620 8.109 5.608 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.703 6.664 6.098 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.941 6.543 4.826 1.00 0.00 H new ATOM 56 N SER A 5 -4.458 2.079 5.106 1.00 0.00 N ATOM 57 CA SER A 5 -4.537 0.630 5.180 1.00 0.00 C ATOM 58 C SER A 5 -3.948 0.059 3.894 1.00 0.00 C ATOM 59 O SER A 5 -2.915 -0.606 3.931 1.00 0.00 O ATOM 60 CB SER A 5 -5.990 0.190 5.400 1.00 0.00 C ATOM 61 OG SER A 5 -6.070 -1.219 5.432 1.00 0.00 O ATOM 0 H SER A 5 -4.485 2.431 4.149 1.00 0.00 H new ATOM 0 HA SER A 5 -3.965 0.251 6.027 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.366 0.605 6.335 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.621 0.580 4.602 1.00 0.00 H new ATOM 0 HG SER A 5 -7.001 -1.491 5.575 1.00 0.00 H new ATOM 67 N THR A 6 -4.580 0.365 2.754 1.00 0.00 N ATOM 68 CA THR A 6 -4.036 0.076 1.434 1.00 0.00 C ATOM 69 C THR A 6 -2.701 0.802 1.246 1.00 0.00 C ATOM 70 O THR A 6 -1.758 0.228 0.707 1.00 0.00 O ATOM 71 CB THR A 6 -5.029 0.508 0.346 1.00 0.00 C ATOM 72 OG1 THR A 6 -5.310 1.886 0.473 1.00 0.00 O ATOM 73 CG2 THR A 6 -6.333 -0.294 0.401 1.00 0.00 C ATOM 0 H THR A 6 -5.491 0.824 2.729 1.00 0.00 H new ATOM 0 HA THR A 6 -3.869 -0.998 1.350 1.00 0.00 H new ATOM 0 HB THR A 6 -4.563 0.310 -0.619 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.987 2.019 1.169 1.00 0.00 H new ATOM 0 HG21 THR A 6 -7.004 0.047 -0.388 1.00 0.00 H new ATOM 0 HG22 THR A 6 -6.115 -1.353 0.259 1.00 0.00 H new ATOM 0 HG23 THR A 6 -6.809 -0.148 1.371 1.00 0.00 H new ATOM 81 N CYS A 7 -2.634 2.062 1.694 1.00 0.00 N ATOM 82 CA CYS A 7 -1.462 2.914 1.577 1.00 0.00 C ATOM 83 C CYS A 7 -0.320 2.402 2.454 1.00 0.00 C ATOM 84 O CYS A 7 0.830 2.397 2.021 1.00 0.00 O ATOM 85 CB CYS A 7 -1.847 4.347 1.955 1.00 0.00 C ATOM 86 SG CYS A 7 -0.750 5.626 1.291 1.00 0.00 S ATOM 0 H CYS A 7 -3.418 2.521 2.158 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.107 2.897 0.547 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.861 4.540 1.606 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.863 4.430 3.042 1.00 0.00 H new ATOM 91 N VAL A 8 -0.643 1.973 3.682 1.00 0.00 N ATOM 92 CA VAL A 8 0.318 1.456 4.647 1.00 0.00 C ATOM 93 C VAL A 8 0.933 0.158 4.121 1.00 0.00 C ATOM 94 O VAL A 8 2.150 0.072 3.979 1.00 0.00 O ATOM 95 CB VAL A 8 -0.365 1.268 6.014 1.00 0.00 C ATOM 96 CG1 VAL A 8 0.580 0.609 7.028 1.00 0.00 C ATOM 97 CG2 VAL A 8 -0.817 2.623 6.576 1.00 0.00 C ATOM 0 H VAL A 8 -1.601 1.979 4.032 1.00 0.00 H new ATOM 0 HA VAL A 8 1.131 2.169 4.784 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.227 0.619 5.857 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.066 0.491 7.982 1.00 0.00 H new ATOM 0 HG12 VAL A 8 0.886 -0.369 6.658 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.461 1.236 7.166 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.298 2.474 7.543 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.049 3.273 6.698 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.524 3.085 5.887 1.00 0.00 H new ATOM 107 N LEU A 9 0.091 -0.840 3.820 1.00 0.00 N ATOM 108 CA LEU A 9 0.517 -2.123 3.275 1.00 0.00 C ATOM 109 C LEU A 9 1.285 -1.938 1.964 1.00 0.00 C ATOM 110 O LEU A 9 2.290 -2.610 1.745 1.00 0.00 O ATOM 111 CB LEU A 9 -0.703 -3.031 3.063 1.00 0.00 C ATOM 112 CG LEU A 9 -1.397 -3.446 4.373 1.00 0.00 C ATOM 113 CD1 LEU A 9 -2.749 -4.091 4.045 1.00 0.00 C ATOM 114 CD2 LEU A 9 -0.551 -4.438 5.181 1.00 0.00 C ATOM 0 H LEU A 9 -0.918 -0.771 3.952 1.00 0.00 H new ATOM 0 HA LEU A 9 1.191 -2.595 3.990 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.423 -2.516 2.428 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.390 -3.927 2.528 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.533 -2.549 4.978 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.245 -4.387 4.970 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.374 -3.375 3.511 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.591 -4.970 3.421 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.078 -4.704 6.097 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.378 -5.336 4.588 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.405 -3.980 5.433 1.00 0.00 H new ATOM 126 N GLY A 10 0.824 -1.015 1.110 1.00 0.00 N ATOM 127 CA GLY A 10 1.468 -0.672 -0.148 1.00 0.00 C ATOM 128 C GLY A 10 2.892 -0.161 0.068 1.00 0.00 C ATOM 129 O GLY A 10 3.815 -0.628 -0.594 1.00 0.00 O ATOM 0 H GLY A 10 -0.026 -0.479 1.286 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.490 -1.548 -0.796 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.882 0.090 -0.661 1.00 0.00 H new ATOM 133 N LYS A 11 3.065 0.791 0.995 1.00 0.00 N ATOM 134 CA LYS A 11 4.350 1.401 1.310 1.00 0.00 C ATOM 135 C LYS A 11 5.331 0.368 1.870 1.00 0.00 C ATOM 136 O LYS A 11 6.486 0.335 1.452 1.00 0.00 O ATOM 137 CB LYS A 11 4.134 2.565 2.289 1.00 0.00 C ATOM 138 CG LYS A 11 5.431 3.275 2.711 1.00 0.00 C ATOM 139 CD LYS A 11 6.272 3.828 1.548 1.00 0.00 C ATOM 140 CE LYS A 11 5.513 4.796 0.632 1.00 0.00 C ATOM 141 NZ LYS A 11 4.983 5.954 1.370 1.00 0.00 N ATOM 0 H LYS A 11 2.296 1.161 1.554 1.00 0.00 H new ATOM 0 HA LYS A 11 4.794 1.792 0.394 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.466 3.294 1.830 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.631 2.189 3.180 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.177 4.097 3.380 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.042 2.576 3.282 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.145 4.339 1.955 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.641 2.994 0.951 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.178 5.144 -0.158 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.691 4.268 0.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.507 6.599 0.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.302 5.628 2.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.765 6.454 1.839 1.00 0.00 H new ATOM 155 N LEU A 12 4.873 -0.473 2.808 1.00 0.00 N ATOM 156 CA LEU A 12 5.684 -1.525 3.407 1.00 0.00 C ATOM 157 C LEU A 12 6.159 -2.507 2.337 1.00 0.00 C ATOM 158 O LEU A 12 7.356 -2.758 2.228 1.00 0.00 O ATOM 159 CB LEU A 12 4.885 -2.254 4.497 1.00 0.00 C ATOM 160 CG LEU A 12 4.592 -1.375 5.724 1.00 0.00 C ATOM 161 CD1 LEU A 12 3.523 -2.051 6.590 1.00 0.00 C ATOM 162 CD2 LEU A 12 5.847 -1.137 6.573 1.00 0.00 C ATOM 0 H LEU A 12 3.920 -0.436 3.171 1.00 0.00 H new ATOM 0 HA LEU A 12 6.562 -1.072 3.867 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.943 -2.603 4.075 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.439 -3.137 4.815 1.00 0.00 H new ATOM 0 HG LEU A 12 4.241 -0.408 5.363 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.314 -1.430 7.461 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.611 -2.179 6.008 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.884 -3.026 6.918 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.594 -0.511 7.429 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.235 -2.093 6.924 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.605 -0.637 5.970 1.00 0.00 H new ATOM 174 N SER A 13 5.225 -3.042 1.541 1.00 0.00 N ATOM 175 CA SER A 13 5.512 -3.980 0.462 1.00 0.00 C ATOM 176 C SER A 13 6.521 -3.396 -0.532 1.00 0.00 C ATOM 177 O SER A 13 7.480 -4.070 -0.901 1.00 0.00 O ATOM 178 CB SER A 13 4.204 -4.366 -0.238 1.00 0.00 C ATOM 179 OG SER A 13 4.451 -5.321 -1.248 1.00 0.00 O ATOM 0 H SER A 13 4.232 -2.828 1.635 1.00 0.00 H new ATOM 0 HA SER A 13 5.966 -4.876 0.886 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.500 -4.770 0.489 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.741 -3.480 -0.672 1.00 0.00 H new ATOM 0 HG SER A 13 3.607 -5.560 -1.686 1.00 0.00 H new ATOM 185 N GLN A 14 6.303 -2.141 -0.947 1.00 0.00 N ATOM 186 CA GLN A 14 7.171 -1.407 -1.857 1.00 0.00 C ATOM 187 C GLN A 14 8.590 -1.309 -1.297 1.00 0.00 C ATOM 188 O GLN A 14 9.545 -1.609 -2.007 1.00 0.00 O ATOM 189 CB GLN A 14 6.551 -0.027 -2.134 1.00 0.00 C ATOM 190 CG GLN A 14 7.419 0.887 -3.013 1.00 0.00 C ATOM 191 CD GLN A 14 8.551 1.569 -2.240 1.00 0.00 C ATOM 192 OE1 GLN A 14 8.334 2.106 -1.155 1.00 0.00 O ATOM 193 NE2 GLN A 14 9.765 1.549 -2.796 1.00 0.00 N ATOM 0 H GLN A 14 5.493 -1.599 -0.646 1.00 0.00 H new ATOM 0 HA GLN A 14 7.254 -1.941 -2.804 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.584 -0.166 -2.617 1.00 0.00 H new ATOM 0 HB3 GLN A 14 6.364 0.472 -1.183 1.00 0.00 H new ATOM 0 HG2 GLN A 14 7.845 0.300 -3.826 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.787 1.650 -3.468 1.00 0.00 H new ATOM 0 HE21 GLN A 14 9.906 1.093 -3.698 1.00 0.00 H new ATOM 0 HE22 GLN A 14 10.552 1.989 -2.319 1.00 0.00 H new ATOM 202 N GLU A 15 8.726 -0.879 -0.036 1.00 0.00 N ATOM 203 CA GLU A 15 10.013 -0.647 0.603 1.00 0.00 C ATOM 204 C GLU A 15 10.795 -1.953 0.759 1.00 0.00 C ATOM 205 O GLU A 15 11.972 -2.010 0.407 1.00 0.00 O ATOM 206 CB GLU A 15 9.786 0.052 1.952 1.00 0.00 C ATOM 207 CG GLU A 15 11.095 0.375 2.684 1.00 0.00 C ATOM 208 CD GLU A 15 12.027 1.243 1.842 1.00 0.00 C ATOM 209 OE1 GLU A 15 11.692 2.436 1.670 1.00 0.00 O ATOM 210 OE2 GLU A 15 13.052 0.699 1.376 1.00 0.00 O ATOM 0 H GLU A 15 7.930 -0.682 0.571 1.00 0.00 H new ATOM 0 HA GLU A 15 10.620 0.003 -0.027 1.00 0.00 H new ATOM 0 HB2 GLU A 15 9.230 0.975 1.788 1.00 0.00 H new ATOM 0 HB3 GLU A 15 9.168 -0.584 2.586 1.00 0.00 H new ATOM 0 HG2 GLU A 15 10.870 0.888 3.619 1.00 0.00 H new ATOM 0 HG3 GLU A 15 11.603 -0.554 2.944 1.00 0.00 H new ATOM 217 N LEU A 16 10.135 -3.000 1.271 1.00 0.00 N ATOM 218 CA LEU A 16 10.707 -4.329 1.439 1.00 0.00 C ATOM 219 C LEU A 16 11.190 -4.888 0.099 1.00 0.00 C ATOM 220 O LEU A 16 12.282 -5.448 0.031 1.00 0.00 O ATOM 221 CB LEU A 16 9.672 -5.267 2.077 1.00 0.00 C ATOM 222 CG LEU A 16 9.362 -4.925 3.545 1.00 0.00 C ATOM 223 CD1 LEU A 16 8.083 -5.652 3.977 1.00 0.00 C ATOM 224 CD2 LEU A 16 10.508 -5.332 4.480 1.00 0.00 C ATOM 0 H LEU A 16 9.167 -2.938 1.585 1.00 0.00 H new ATOM 0 HA LEU A 16 11.570 -4.256 2.101 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.749 -5.225 1.499 1.00 0.00 H new ATOM 0 HB3 LEU A 16 10.037 -6.292 2.020 1.00 0.00 H new ATOM 0 HG LEU A 16 9.234 -3.845 3.615 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.861 -5.411 5.017 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.253 -5.334 3.346 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.224 -6.728 3.876 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.249 -5.073 5.507 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.673 -6.407 4.407 1.00 0.00 H new ATOM 0 HD23 LEU A 16 11.418 -4.805 4.191 1.00 0.00 H new ATOM 236 N HIS A 17 10.394 -4.722 -0.965 1.00 0.00 N ATOM 237 CA HIS A 17 10.773 -5.144 -2.305 1.00 0.00 C ATOM 238 C HIS A 17 11.955 -4.327 -2.836 1.00 0.00 C ATOM 239 O HIS A 17 12.820 -4.884 -3.505 1.00 0.00 O ATOM 240 CB HIS A 17 9.577 -5.045 -3.256 1.00 0.00 C ATOM 241 CG HIS A 17 9.932 -5.472 -4.658 1.00 0.00 C ATOM 242 ND1 HIS A 17 10.314 -6.769 -4.965 1.00 0.00 N ATOM 243 CD2 HIS A 17 10.052 -4.771 -5.833 1.00 0.00 C ATOM 244 CE1 HIS A 17 10.626 -6.795 -6.272 1.00 0.00 C ATOM 245 NE2 HIS A 17 10.488 -5.605 -6.859 1.00 0.00 N ATOM 0 H HIS A 17 9.471 -4.291 -0.913 1.00 0.00 H new ATOM 0 HA HIS A 17 11.090 -6.186 -2.250 1.00 0.00 H new ATOM 0 HB2 HIS A 17 8.764 -5.668 -2.882 1.00 0.00 H new ATOM 0 HB3 HIS A 17 9.210 -4.019 -3.272 1.00 0.00 H new ATOM 0 HD1 HIS A 17 10.351 -7.557 -4.319 1.00 0.00 H new ATOM 0 HD2 HIS A 17 9.838 -3.718 -5.945 1.00 0.00 H new ATOM 0 HE1 HIS A 17 10.953 -7.684 -6.791 1.00 0.00 H new ATOM 253 N LYS A 18 11.985 -3.017 -2.563 1.00 0.00 N ATOM 254 CA LYS A 18 13.002 -2.111 -3.079 1.00 0.00 C ATOM 255 C LYS A 18 14.384 -2.465 -2.530 1.00 0.00 C ATOM 256 O LYS A 18 15.329 -2.591 -3.305 1.00 0.00 O ATOM 257 CB LYS A 18 12.609 -0.660 -2.766 1.00 0.00 C ATOM 258 CG LYS A 18 13.625 0.384 -3.256 1.00 0.00 C ATOM 259 CD LYS A 18 13.936 0.321 -4.759 1.00 0.00 C ATOM 260 CE LYS A 18 12.704 0.455 -5.663 1.00 0.00 C ATOM 261 NZ LYS A 18 11.987 1.719 -5.433 1.00 0.00 N ATOM 0 H LYS A 18 11.293 -2.557 -1.971 1.00 0.00 H new ATOM 0 HA LYS A 18 13.061 -2.219 -4.162 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.641 -0.451 -3.221 1.00 0.00 H new ATOM 0 HB3 LYS A 18 12.485 -0.553 -1.688 1.00 0.00 H new ATOM 0 HG2 LYS A 18 13.247 1.378 -3.018 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.554 0.255 -2.701 1.00 0.00 H new ATOM 0 HD2 LYS A 18 14.642 1.114 -5.006 1.00 0.00 H new ATOM 0 HD3 LYS A 18 14.431 -0.625 -4.977 1.00 0.00 H new ATOM 0 HE2 LYS A 18 13.012 0.398 -6.707 1.00 0.00 H new ATOM 0 HE3 LYS A 18 12.030 -0.382 -5.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.152 1.762 -6.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.685 1.771 -4.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.617 2.519 -5.645 1.00 0.00 H new ATOM 275 N LEU A 19 14.507 -2.632 -1.206 1.00 0.00 N ATOM 276 CA LEU A 19 15.769 -3.002 -0.573 1.00 0.00 C ATOM 277 C LEU A 19 16.183 -4.437 -0.919 1.00 0.00 C ATOM 278 O LEU A 19 17.377 -4.714 -1.022 1.00 0.00 O ATOM 279 CB LEU A 19 15.729 -2.713 0.938 1.00 0.00 C ATOM 280 CG LEU A 19 14.721 -3.545 1.752 1.00 0.00 C ATOM 281 CD1 LEU A 19 15.335 -4.844 2.292 1.00 0.00 C ATOM 282 CD2 LEU A 19 14.222 -2.721 2.945 1.00 0.00 C ATOM 0 H LEU A 19 13.734 -2.514 -0.551 1.00 0.00 H new ATOM 0 HA LEU A 19 16.559 -2.373 -0.983 1.00 0.00 H new ATOM 0 HB2 LEU A 19 16.725 -2.881 1.348 1.00 0.00 H new ATOM 0 HB3 LEU A 19 15.500 -1.657 1.081 1.00 0.00 H new ATOM 0 HG LEU A 19 13.904 -3.804 1.079 1.00 0.00 H new ATOM 0 HD11 LEU A 19 14.583 -5.394 2.858 1.00 0.00 H new ATOM 0 HD12 LEU A 19 15.682 -5.456 1.459 1.00 0.00 H new ATOM 0 HD13 LEU A 19 16.177 -4.606 2.942 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.508 -3.310 3.521 1.00 0.00 H new ATOM 0 HD22 LEU A 19 15.066 -2.452 3.580 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.736 -1.815 2.583 1.00 0.00 H new ATOM 294 N GLN A 20 15.211 -5.337 -1.130 1.00 0.00 N ATOM 295 CA GLN A 20 15.453 -6.707 -1.566 1.00 0.00 C ATOM 296 C GLN A 20 16.078 -6.717 -2.964 1.00 0.00 C ATOM 297 O GLN A 20 17.100 -7.368 -3.175 1.00 0.00 O ATOM 298 CB GLN A 20 14.137 -7.498 -1.492 1.00 0.00 C ATOM 299 CG GLN A 20 14.193 -8.889 -2.140 1.00 0.00 C ATOM 300 CD GLN A 20 13.975 -8.840 -3.654 1.00 0.00 C ATOM 301 OE1 GLN A 20 12.986 -8.278 -4.123 1.00 0.00 O ATOM 302 NE2 GLN A 20 14.896 -9.424 -4.424 1.00 0.00 N ATOM 0 H GLN A 20 14.222 -5.123 -0.999 1.00 0.00 H new ATOM 0 HA GLN A 20 16.170 -7.196 -0.906 1.00 0.00 H new ATOM 0 HB2 GLN A 20 13.853 -7.610 -0.446 1.00 0.00 H new ATOM 0 HB3 GLN A 20 13.351 -6.917 -1.975 1.00 0.00 H new ATOM 0 HG2 GLN A 20 15.160 -9.345 -1.930 1.00 0.00 H new ATOM 0 HG3 GLN A 20 13.434 -9.528 -1.688 1.00 0.00 H new ATOM 0 HE21 GLN A 20 15.703 -9.880 -3.998 1.00 0.00 H new ATOM 0 HE22 GLN A 20 14.793 -9.414 -5.439 1.00 0.00 H new ATOM 311 N THR A 21 15.468 -5.989 -3.907 1.00 0.00 N ATOM 312 CA THR A 21 15.945 -5.845 -5.275 1.00 0.00 C ATOM 313 C THR A 21 17.337 -5.213 -5.285 1.00 0.00 C ATOM 314 O THR A 21 18.245 -5.736 -5.929 1.00 0.00 O ATOM 315 CB THR A 21 14.941 -4.999 -6.074 1.00 0.00 C ATOM 316 OG1 THR A 21 13.696 -5.664 -6.125 1.00 0.00 O ATOM 317 CG2 THR A 21 15.418 -4.740 -7.506 1.00 0.00 C ATOM 0 H THR A 21 14.607 -5.473 -3.728 1.00 0.00 H new ATOM 0 HA THR A 21 16.025 -6.826 -5.744 1.00 0.00 H new ATOM 0 HB THR A 21 14.847 -4.039 -5.566 1.00 0.00 H new ATOM 0 HG1 THR A 21 13.828 -6.581 -6.444 1.00 0.00 H new ATOM 0 HG21 THR A 21 14.677 -4.139 -8.033 1.00 0.00 H new ATOM 0 HG22 THR A 21 16.368 -4.206 -7.482 1.00 0.00 H new ATOM 0 HG23 THR A 21 15.549 -5.690 -8.024 1.00 0.00 H new ATOM 325 N TYR A 22 17.483 -4.083 -4.580 1.00 0.00 N ATOM 326 CA TYR A 22 18.679 -3.255 -4.544 1.00 0.00 C ATOM 327 C TYR A 22 19.081 -2.833 -5.964 1.00 0.00 C ATOM 328 O TYR A 22 20.084 -3.318 -6.486 1.00 0.00 O ATOM 329 CB TYR A 22 19.804 -3.971 -3.778 1.00 0.00 C ATOM 330 CG TYR A 22 21.026 -3.105 -3.530 1.00 0.00 C ATOM 331 CD1 TYR A 22 20.945 -2.020 -2.637 1.00 0.00 C ATOM 332 CD2 TYR A 22 22.229 -3.356 -4.217 1.00 0.00 C ATOM 333 CE1 TYR A 22 22.057 -1.182 -2.442 1.00 0.00 C ATOM 334 CE2 TYR A 22 23.340 -2.517 -4.023 1.00 0.00 C ATOM 335 CZ TYR A 22 23.254 -1.428 -3.137 1.00 0.00 C ATOM 336 OH TYR A 22 24.330 -0.609 -2.950 1.00 0.00 O ATOM 0 H TYR A 22 16.733 -3.712 -3.996 1.00 0.00 H new ATOM 0 HA TYR A 22 18.471 -2.335 -3.997 1.00 0.00 H new ATOM 0 HB2 TYR A 22 19.415 -4.317 -2.820 1.00 0.00 H new ATOM 0 HB3 TYR A 22 20.105 -4.856 -4.338 1.00 0.00 H new ATOM 0 HD1 TYR A 22 20.027 -1.831 -2.101 1.00 0.00 H new ATOM 0 HD2 TYR A 22 22.298 -4.195 -4.894 1.00 0.00 H new ATOM 0 HE1 TYR A 22 21.992 -0.349 -1.758 1.00 0.00 H new ATOM 0 HE2 TYR A 22 24.260 -2.709 -4.555 1.00 0.00 H new ATOM 0 HH TYR A 22 25.077 -0.919 -3.504 1.00 0.00 H new ATOM 346 N PRO A 23 18.308 -1.943 -6.611 1.00 0.00 N ATOM 347 CA PRO A 23 18.574 -1.499 -7.970 1.00 0.00 C ATOM 348 C PRO A 23 19.751 -0.520 -8.008 1.00 0.00 C ATOM 349 O PRO A 23 20.193 -0.023 -6.972 1.00 0.00 O ATOM 350 CB PRO A 23 17.280 -0.826 -8.431 1.00 0.00 C ATOM 351 CG PRO A 23 16.716 -0.256 -7.132 1.00 0.00 C ATOM 352 CD PRO A 23 17.096 -1.320 -6.102 1.00 0.00 C ATOM 0 HA PRO A 23 18.853 -2.327 -8.621 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.470 -0.045 -9.167 1.00 0.00 H new ATOM 0 HB3 PRO A 23 16.595 -1.538 -8.892 1.00 0.00 H new ATOM 0 HG2 PRO A 23 17.153 0.713 -6.892 1.00 0.00 H new ATOM 0 HG3 PRO A 23 15.637 -0.114 -7.188 1.00 0.00 H new ATOM 0 HD2 PRO A 23 17.267 -0.874 -5.122 1.00 0.00 H new ATOM 0 HD3 PRO A 23 16.298 -2.053 -5.984 1.00 0.00 H new ATOM 360 N ARG A 24 20.245 -0.250 -9.223 1.00 0.00 N ATOM 361 CA ARG A 24 21.316 0.702 -9.492 1.00 0.00 C ATOM 362 C ARG A 24 20.956 1.618 -10.670 1.00 0.00 C ATOM 363 O ARG A 24 21.848 2.176 -11.308 1.00 0.00 O ATOM 364 CB ARG A 24 22.633 -0.059 -9.715 1.00 0.00 C ATOM 365 CG ARG A 24 22.571 -1.018 -10.912 1.00 0.00 C ATOM 366 CD ARG A 24 23.912 -1.735 -11.086 1.00 0.00 C ATOM 367 NE ARG A 24 23.869 -2.664 -12.221 1.00 0.00 N ATOM 368 CZ ARG A 24 24.893 -3.437 -12.620 1.00 0.00 C ATOM 369 NH1 ARG A 24 26.071 -3.407 -11.978 1.00 0.00 N ATOM 370 NH2 ARG A 24 24.736 -4.249 -13.674 1.00 0.00 N ATOM 0 H ARG A 24 19.896 -0.704 -10.067 1.00 0.00 H new ATOM 0 HA ARG A 24 21.449 1.355 -8.630 1.00 0.00 H new ATOM 0 HB2 ARG A 24 23.439 0.658 -9.871 1.00 0.00 H new ATOM 0 HB3 ARG A 24 22.878 -0.624 -8.815 1.00 0.00 H new ATOM 0 HG2 ARG A 24 21.777 -1.749 -10.761 1.00 0.00 H new ATOM 0 HG3 ARG A 24 22.326 -0.464 -11.818 1.00 0.00 H new ATOM 0 HD2 ARG A 24 24.703 -1.001 -11.242 1.00 0.00 H new ATOM 0 HD3 ARG A 24 24.158 -2.280 -10.175 1.00 0.00 H new ATOM 0 HE ARG A 24 22.997 -2.728 -12.746 1.00 0.00 H new ATOM 0 HH11 ARG A 24 26.199 -2.791 -11.175 1.00 0.00 H new ATOM 0 HH12 ARG A 24 26.839 -4.000 -12.293 1.00 0.00 H new ATOM 0 HH21 ARG A 24 23.844 -4.277 -14.168 1.00 0.00 H new ATOM 0 HH22 ARG A 24 25.509 -4.839 -13.983 1.00 0.00 H new ATOM 384 N THR A 25 19.654 1.786 -10.945 1.00 0.00 N ATOM 385 CA THR A 25 19.132 2.665 -11.983 1.00 0.00 C ATOM 386 C THR A 25 17.834 3.277 -11.449 1.00 0.00 C ATOM 387 O THR A 25 16.749 2.988 -11.951 1.00 0.00 O ATOM 388 CB THR A 25 18.938 1.878 -13.294 1.00 0.00 C ATOM 389 OG1 THR A 25 20.123 1.183 -13.625 1.00 0.00 O ATOM 390 CG2 THR A 25 18.596 2.805 -14.468 1.00 0.00 C ATOM 0 H THR A 25 18.920 1.297 -10.432 1.00 0.00 H new ATOM 0 HA THR A 25 19.826 3.471 -12.221 1.00 0.00 H new ATOM 0 HB THR A 25 18.113 1.185 -13.129 1.00 0.00 H new ATOM 0 HG1 THR A 25 19.988 0.685 -14.458 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.467 2.213 -15.374 1.00 0.00 H new ATOM 0 HG22 THR A 25 17.672 3.342 -14.251 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.405 3.520 -14.615 1.00 0.00 H new ATOM 398 N ASP A 26 17.966 4.102 -10.399 1.00 0.00 N ATOM 399 CA ASP A 26 16.867 4.723 -9.669 1.00 0.00 C ATOM 400 C ASP A 26 15.871 3.649 -9.209 1.00 0.00 C ATOM 401 O ASP A 26 16.200 2.866 -8.320 1.00 0.00 O ATOM 402 CB ASP A 26 16.264 5.867 -10.503 1.00 0.00 C ATOM 403 CG ASP A 26 15.170 6.628 -9.755 1.00 0.00 C ATOM 404 OD1 ASP A 26 15.472 7.126 -8.649 1.00 0.00 O ATOM 405 OD2 ASP A 26 14.049 6.698 -10.305 1.00 0.00 O ATOM 0 H ASP A 26 18.880 4.360 -10.026 1.00 0.00 H new ATOM 0 HA ASP A 26 17.221 5.194 -8.752 1.00 0.00 H new ATOM 0 HB2 ASP A 26 17.055 6.561 -10.786 1.00 0.00 H new ATOM 0 HB3 ASP A 26 15.852 5.460 -11.426 1.00 0.00 H new ATOM 410 N VAL A 27 14.687 3.583 -9.833 1.00 0.00 N ATOM 411 CA VAL A 27 13.734 2.497 -9.666 1.00 0.00 C ATOM 412 C VAL A 27 13.988 1.512 -10.808 1.00 0.00 C ATOM 413 O VAL A 27 13.358 1.596 -11.862 1.00 0.00 O ATOM 414 CB VAL A 27 12.295 3.049 -9.653 1.00 0.00 C ATOM 415 CG1 VAL A 27 11.275 1.920 -9.449 1.00 0.00 C ATOM 416 CG2 VAL A 27 12.116 4.071 -8.522 1.00 0.00 C ATOM 0 H VAL A 27 14.366 4.303 -10.480 1.00 0.00 H new ATOM 0 HA VAL A 27 13.859 1.982 -8.713 1.00 0.00 H new ATOM 0 HB VAL A 27 12.124 3.528 -10.617 1.00 0.00 H new ATOM 0 HG11 VAL A 27 10.268 2.336 -9.444 1.00 0.00 H new ATOM 0 HG12 VAL A 27 11.365 1.198 -10.260 1.00 0.00 H new ATOM 0 HG13 VAL A 27 11.467 1.423 -8.498 1.00 0.00 H new ATOM 0 HG21 VAL A 27 11.093 4.448 -8.531 1.00 0.00 H new ATOM 0 HG22 VAL A 27 12.318 3.592 -7.564 1.00 0.00 H new ATOM 0 HG23 VAL A 27 12.809 4.899 -8.667 1.00 0.00 H new ATOM 426 N GLY A 28 14.940 0.593 -10.601 1.00 0.00 N ATOM 427 CA GLY A 28 15.344 -0.388 -11.597 1.00 0.00 C ATOM 428 C GLY A 28 14.344 -1.540 -11.699 1.00 0.00 C ATOM 429 O GLY A 28 13.262 -1.493 -11.113 1.00 0.00 O ATOM 0 H GLY A 28 15.453 0.515 -9.723 1.00 0.00 H new ATOM 0 HA2 GLY A 28 15.439 0.098 -12.568 1.00 0.00 H new ATOM 0 HA3 GLY A 28 16.327 -0.782 -11.341 1.00 0.00 H new ATOM 433 N ALA A 29 14.720 -2.581 -12.453 1.00 0.00 N ATOM 434 CA ALA A 29 13.902 -3.769 -12.656 1.00 0.00 C ATOM 435 C ALA A 29 13.679 -4.488 -11.324 1.00 0.00 C ATOM 436 O ALA A 29 14.636 -4.744 -10.595 1.00 0.00 O ATOM 437 CB ALA A 29 14.582 -4.692 -13.670 1.00 0.00 C ATOM 0 H ALA A 29 15.614 -2.616 -12.943 1.00 0.00 H new ATOM 0 HA ALA A 29 12.928 -3.478 -13.049 1.00 0.00 H new ATOM 0 HB1 ALA A 29 13.969 -5.581 -13.821 1.00 0.00 H new ATOM 0 HB2 ALA A 29 14.700 -4.167 -14.618 1.00 0.00 H new ATOM 0 HB3 ALA A 29 15.562 -4.987 -13.294 1.00 0.00 H new ATOM 443 N GLY A 30 12.411 -4.786 -11.008 1.00 0.00 N ATOM 444 CA GLY A 30 11.993 -5.346 -9.733 1.00 0.00 C ATOM 445 C GLY A 30 12.250 -6.850 -9.668 1.00 0.00 C ATOM 446 O GLY A 30 11.309 -7.638 -9.737 1.00 0.00 O ATOM 0 H GLY A 30 11.635 -4.637 -11.654 1.00 0.00 H new ATOM 0 HA2 GLY A 30 12.529 -4.850 -8.924 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.932 -5.151 -9.580 1.00 0.00 H new ATOM 450 N THR A 31 13.527 -7.231 -9.521 1.00 0.00 N ATOM 451 CA THR A 31 13.995 -8.610 -9.439 1.00 0.00 C ATOM 452 C THR A 31 13.594 -9.384 -10.704 1.00 0.00 C ATOM 453 O THR A 31 12.673 -10.198 -10.655 1.00 0.00 O ATOM 454 CB THR A 31 13.505 -9.274 -8.137 1.00 0.00 C ATOM 455 OG1 THR A 31 13.791 -8.429 -7.043 1.00 0.00 O ATOM 456 CG2 THR A 31 14.201 -10.618 -7.892 1.00 0.00 C ATOM 0 H THR A 31 14.288 -6.555 -9.454 1.00 0.00 H new ATOM 0 HA THR A 31 15.084 -8.623 -9.397 1.00 0.00 H new ATOM 0 HB THR A 31 12.433 -9.442 -8.236 1.00 0.00 H new ATOM 0 HG1 THR A 31 13.212 -8.664 -6.288 1.00 0.00 H new ATOM 0 HG21 THR A 31 13.830 -11.056 -6.965 1.00 0.00 H new ATOM 0 HG22 THR A 31 13.991 -11.293 -8.722 1.00 0.00 H new ATOM 0 HG23 THR A 31 15.277 -10.462 -7.814 1.00 0.00 H new ATOM 464 N PRO A 32 14.256 -9.134 -11.847 1.00 0.00 N ATOM 465 CA PRO A 32 13.922 -9.763 -13.116 1.00 0.00 C ATOM 466 C PRO A 32 14.321 -11.243 -13.127 1.00 0.00 C ATOM 467 O PRO A 32 13.544 -12.086 -13.569 1.00 0.00 O ATOM 468 CB PRO A 32 14.662 -8.953 -14.183 1.00 0.00 C ATOM 469 CG PRO A 32 15.870 -8.391 -13.437 1.00 0.00 C ATOM 470 CD PRO A 32 15.338 -8.176 -12.019 1.00 0.00 C ATOM 0 HA PRO A 32 12.848 -9.759 -13.301 1.00 0.00 H new ATOM 0 HB2 PRO A 32 14.965 -9.579 -15.022 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.036 -8.158 -14.588 1.00 0.00 H new ATOM 0 HG2 PRO A 32 16.710 -9.085 -13.451 1.00 0.00 H new ATOM 0 HG3 PRO A 32 16.219 -7.459 -13.881 1.00 0.00 H new ATOM 0 HD2 PRO A 32 16.122 -8.337 -11.279 1.00 0.00 H new ATOM 0 HD3 PRO A 32 14.980 -7.155 -11.887 1.00 0.00 H new HETATM 478 N NH2 A 41 15.522 -11.568 -12.638 1.00 0.00 N TER 481 NH2 A 41 HETATM 482 C1 NAG A 33 -8.258 2.929 -0.051 1.00 0.00 C HETATM 483 C2 NAG A 33 -9.542 2.892 -0.883 1.00 0.00 C HETATM 484 C3 NAG A 33 -9.302 2.223 -2.238 1.00 0.00 C HETATM 485 C4 NAG A 33 -8.142 2.918 -2.948 1.00 0.00 C HETATM 486 C5 NAG A 33 -6.902 2.915 -2.048 1.00 0.00 C HETATM 487 C6 NAG A 33 -5.693 3.608 -2.677 1.00 0.00 C HETATM 488 C7 NAG A 33 -10.630 0.988 0.295 1.00 0.00 C HETATM 489 C8 NAG A 33 -11.881 0.543 1.045 1.00 0.00 C HETATM 490 N2 NAG A 33 -10.630 2.250 -0.156 1.00 0.00 N HETATM 491 O3 NAG A 33 -10.468 2.294 -3.031 1.00 0.00 O HETATM 492 O5 NAG A 33 -7.213 3.550 -0.804 1.00 0.00 O HETATM 493 O6 NAG A 33 -6.003 4.939 -3.029 1.00 0.00 O HETATM 494 O7 NAG A 33 -9.697 0.203 0.136 1.00 0.00 O HETATM 0 HO6 NAG A 33 -5.852 5.525 -2.258 1.00 0.00 H new HETATM 0 HO3 NAG A 33 -10.243 2.660 -3.912 1.00 0.00 H new HETATM 0 HN2 NAG A 33 -11.463 2.810 0.025 1.00 0.00 H new HETATM 0 H83 NAG A 33 -12.025 1.176 1.921 1.00 0.00 H new HETATM 0 H82 NAG A 33 -12.748 0.629 0.390 1.00 0.00 H new HETATM 0 H81 NAG A 33 -11.766 -0.494 1.361 1.00 0.00 H new HETATM 0 H62 NAG A 33 -4.858 3.598 -1.977 1.00 0.00 H new HETATM 0 H61 NAG A 33 -5.373 3.058 -3.562 1.00 0.00 H new HETATM 0 H5 NAG A 33 -6.628 1.871 -1.898 1.00 0.00 H new HETATM 0 H3 NAG A 33 -9.053 1.173 -2.081 1.00 0.00 H new HETATM 0 H2 NAG A 33 -9.843 3.922 -1.072 1.00 0.00 H new HETATM 508 C1 NAG A 34 -7.947 3.005 -5.362 1.00 0.00 C HETATM 509 C2 NAG A 34 -7.476 2.196 -6.573 1.00 0.00 C HETATM 510 C3 NAG A 34 -7.687 2.989 -7.864 1.00 0.00 C HETATM 511 C4 NAG A 34 -9.141 3.447 -7.955 1.00 0.00 C HETATM 512 C5 NAG A 34 -9.544 4.200 -6.681 1.00 0.00 C HETATM 513 C6 NAG A 34 -11.010 4.638 -6.707 1.00 0.00 C HETATM 514 C7 NAG A 34 -5.034 2.605 -6.313 1.00 0.00 C HETATM 515 C8 NAG A 34 -3.671 1.937 -6.164 1.00 0.00 C HETATM 516 N2 NAG A 34 -6.086 1.782 -6.426 1.00 0.00 N HETATM 517 O1 NAG A 34 -7.855 2.250 -4.195 1.00 0.00 O HETATM 518 O3 NAG A 34 -7.353 2.196 -8.984 1.00 0.00 O HETATM 519 O5 NAG A 34 -9.321 3.369 -5.535 1.00 0.00 O HETATM 520 O6 NAG A 34 -11.345 5.295 -5.504 1.00 0.00 O HETATM 521 O7 NAG A 34 -5.120 3.832 -6.319 1.00 0.00 O HETATM 0 HO6 NAG A 34 -10.799 4.937 -4.773 1.00 0.00 H new HETATM 0 HO3 NAG A 34 -8.066 2.258 -9.653 1.00 0.00 H new HETATM 0 HN2 NAG A 34 -5.898 0.780 -6.408 1.00 0.00 H new HETATM 0 H83 NAG A 34 -3.666 1.317 -5.267 1.00 0.00 H new HETATM 0 H82 NAG A 34 -3.474 1.314 -7.037 1.00 0.00 H new HETATM 0 H81 NAG A 34 -2.898 2.701 -6.081 1.00 0.00 H new HETATM 0 H62 NAG A 34 -11.183 5.303 -7.553 1.00 0.00 H new HETATM 0 H61 NAG A 34 -11.654 3.770 -6.847 1.00 0.00 H new HETATM 0 H5 NAG A 34 -8.927 5.097 -6.626 1.00 0.00 H new HETATM 0 H3 NAG A 34 -7.038 3.865 -7.854 1.00 0.00 H new HETATM 0 H2 NAG A 34 -8.079 1.290 -6.630 1.00 0.00 H new HETATM 0 H1 NAG A 34 -7.313 3.888 -5.282 1.00 0.00 H new HETATM 535 C1 MAN A 35 -10.221 3.905 -10.082 1.00 0.00 C HETATM 536 C2 MAN A 35 -10.341 4.973 -11.158 1.00 0.00 C HETATM 537 C3 MAN A 35 -11.389 4.522 -12.167 1.00 0.00 C HETATM 538 C4 MAN A 35 -11.115 3.111 -12.676 1.00 0.00 C HETATM 539 C5 MAN A 35 -10.637 2.096 -11.614 1.00 0.00 C HETATM 540 C6 MAN A 35 -9.889 0.948 -12.302 1.00 0.00 C HETATM 541 O1 MAN A 35 -9.306 4.298 -9.109 1.00 0.00 O HETATM 542 O2 MAN A 35 -9.091 5.163 -11.787 1.00 0.00 O HETATM 543 O4 MAN A 35 -12.293 2.646 -13.303 1.00 0.00 O HETATM 544 O5 MAN A 35 -9.734 2.699 -10.676 1.00 0.00 O HETATM 0 HO4 MAN A 35 -12.195 1.695 -13.519 1.00 0.00 H new HETATM 0 HO2 MAN A 35 -8.554 4.348 -11.701 1.00 0.00 H new HETATM 0 H5 MAN A 35 -11.520 1.737 -11.086 1.00 0.00 H new HETATM 0 H4 MAN A 35 -10.274 3.184 -13.366 1.00 0.00 H new HETATM 0 H2 MAN A 35 -10.644 5.923 -10.718 1.00 0.00 H new HETATM 0 H1 MAN A 35 -11.201 3.754 -9.630 1.00 0.00 H new HETATM 554 C1 MAN A 36 -9.962 -0.406 -14.206 1.00 0.00 C HETATM 555 C2 MAN A 36 -9.497 0.479 -15.365 1.00 0.00 C HETATM 556 C3 MAN A 36 -10.730 1.036 -16.068 1.00 0.00 C HETATM 557 C4 MAN A 36 -11.595 -0.110 -16.579 1.00 0.00 C HETATM 558 C5 MAN A 36 -11.964 -1.035 -15.407 1.00 0.00 C HETATM 559 C6 MAN A 36 -12.749 -2.257 -15.882 1.00 0.00 C HETATM 560 O1 MAN A 36 -10.714 0.348 -13.303 1.00 0.00 O HETATM 561 O2 MAN A 36 -8.700 -0.263 -16.263 1.00 0.00 O HETATM 562 O4 MAN A 36 -12.762 0.404 -17.185 1.00 0.00 O HETATM 563 O5 MAN A 36 -10.785 -1.473 -14.708 1.00 0.00 O HETATM 0 HO4 MAN A 36 -12.575 1.293 -17.552 1.00 0.00 H new HETATM 0 HO2 MAN A 36 -8.412 0.316 -16.999 1.00 0.00 H new HETATM 0 H5 MAN A 36 -12.593 -0.456 -14.731 1.00 0.00 H new HETATM 0 H4 MAN A 36 -11.040 -0.682 -17.322 1.00 0.00 H new HETATM 0 H2 MAN A 36 -8.888 1.300 -14.987 1.00 0.00 H new HETATM 0 H1 MAN A 36 -9.084 -0.815 -13.706 1.00 0.00 H new HETATM 573 C1 MAN A 37 -12.256 6.549 -13.224 1.00 0.00 C HETATM 574 C2 MAN A 37 -12.528 7.085 -14.635 1.00 0.00 C HETATM 575 C3 MAN A 37 -11.215 7.553 -15.258 1.00 0.00 C HETATM 576 C4 MAN A 37 -10.556 8.604 -14.363 1.00 0.00 C HETATM 577 C5 MAN A 37 -10.398 8.073 -12.933 1.00 0.00 C HETATM 578 C6 MAN A 37 -9.847 9.117 -11.960 1.00 0.00 C HETATM 579 O1 MAN A 37 -11.430 5.406 -13.308 1.00 0.00 O HETATM 580 O3 MAN A 37 -11.448 8.085 -16.545 1.00 0.00 O HETATM 581 O4 MAN A 37 -9.295 8.956 -14.892 1.00 0.00 O HETATM 582 O5 MAN A 37 -11.653 7.583 -12.439 1.00 0.00 O HETATM 583 O6 MAN A 37 -10.738 10.203 -11.832 1.00 0.00 O HETATM 0 HO6 MAN A 37 -11.457 9.965 -11.210 1.00 0.00 H new HETATM 0 HO4 MAN A 37 -9.019 9.824 -14.530 1.00 0.00 H new HETATM 0 HO3 MAN A 37 -11.405 7.366 -17.209 1.00 0.00 H new HETATM 0 H62 MAN A 37 -9.682 8.660 -10.984 1.00 0.00 H new HETATM 0 H61 MAN A 37 -8.880 9.474 -12.313 1.00 0.00 H new HETATM 0 H5 MAN A 37 -9.671 7.263 -12.989 1.00 0.00 H new HETATM 0 H4 MAN A 37 -11.193 9.488 -14.332 1.00 0.00 H new HETATM 0 H3 MAN A 37 -10.545 6.699 -15.350 1.00 0.00 H new HETATM 0 H1 MAN A 37 -13.187 6.254 -12.740 1.00 0.00 H new HETATM 594 C1 MAN A 38 -12.662 -4.074 -17.344 1.00 0.00 C HETATM 595 C2 MAN A 38 -11.705 -5.096 -17.958 1.00 0.00 C HETATM 596 C3 MAN A 38 -10.965 -4.479 -19.145 1.00 0.00 C HETATM 597 C4 MAN A 38 -11.961 -3.897 -20.148 1.00 0.00 C HETATM 598 C5 MAN A 38 -12.920 -2.926 -19.447 1.00 0.00 C HETATM 599 C6 MAN A 38 -13.983 -2.373 -20.397 1.00 0.00 C HETATM 600 O1 MAN A 38 -11.956 -2.990 -16.820 1.00 0.00 O HETATM 601 O2 MAN A 38 -12.426 -6.238 -18.371 1.00 0.00 O HETATM 602 O3 MAN A 38 -10.152 -5.449 -19.771 1.00 0.00 O HETATM 603 O4 MAN A 38 -11.264 -3.235 -21.182 1.00 0.00 O HETATM 604 O5 MAN A 38 -13.568 -3.586 -18.346 1.00 0.00 O HETATM 605 O6 MAN A 38 -14.826 -1.472 -19.713 1.00 0.00 O HETATM 0 HO6 MAN A 38 -14.871 -1.720 -18.766 1.00 0.00 H new HETATM 0 HO4 MAN A 38 -11.847 -3.147 -21.965 1.00 0.00 H new HETATM 0 HO3 MAN A 38 -10.053 -5.229 -20.721 1.00 0.00 H new HETATM 0 HO2 MAN A 38 -11.977 -6.648 -19.140 1.00 0.00 H new HETATM 0 H62 MAN A 38 -13.504 -1.869 -21.236 1.00 0.00 H new HETATM 0 H61 MAN A 38 -14.572 -3.191 -20.811 1.00 0.00 H new HETATM 0 H5 MAN A 38 -12.322 -2.088 -19.088 1.00 0.00 H new HETATM 0 H4 MAN A 38 -12.547 -4.710 -20.577 1.00 0.00 H new HETATM 0 H3 MAN A 38 -10.329 -3.673 -18.778 1.00 0.00 H new HETATM 0 H2 MAN A 38 -10.972 -5.392 -17.208 1.00 0.00 H new HETATM 0 H1 MAN A 38 -13.215 -4.568 -16.545 1.00 0.00 H new HETATM 617 C1 MAN A 39 -10.711 3.288 -16.897 1.00 0.00 C HETATM 618 C2 MAN A 39 -10.555 4.115 -18.173 1.00 0.00 C HETATM 619 C3 MAN A 39 -9.080 4.242 -18.552 1.00 0.00 C HETATM 620 C4 MAN A 39 -8.278 4.806 -17.380 1.00 0.00 C HETATM 621 C5 MAN A 39 -8.514 3.955 -16.127 1.00 0.00 C HETATM 622 C6 MAN A 39 -7.787 4.494 -14.894 1.00 0.00 C HETATM 623 O1 MAN A 39 -10.365 1.936 -17.133 1.00 0.00 O HETATM 624 O2 MAN A 39 -11.120 5.396 -17.980 1.00 0.00 O HETATM 625 O3 MAN A 39 -8.938 5.071 -19.686 1.00 0.00 O HETATM 626 O4 MAN A 39 -6.905 4.829 -17.704 1.00 0.00 O HETATM 627 O5 MAN A 39 -9.920 3.872 -15.853 1.00 0.00 O HETATM 628 O6 MAN A 39 -8.223 5.800 -14.588 1.00 0.00 O HETATM 0 HO6 MAN A 39 -8.416 5.864 -13.629 1.00 0.00 H new HETATM 0 HO4 MAN A 39 -6.441 5.463 -17.118 1.00 0.00 H new HETATM 0 HO3 MAN A 39 -7.989 5.147 -19.919 1.00 0.00 H new HETATM 0 HO2 MAN A 39 -10.703 6.034 -18.596 1.00 0.00 H new HETATM 0 H62 MAN A 39 -7.967 3.837 -14.043 1.00 0.00 H new HETATM 0 H61 MAN A 39 -6.712 4.497 -15.072 1.00 0.00 H new HETATM 0 H5 MAN A 39 -8.106 2.966 -16.336 1.00 0.00 H new HETATM 0 H4 MAN A 39 -8.608 5.825 -17.179 1.00 0.00 H new HETATM 0 H3 MAN A 39 -8.694 3.251 -18.792 1.00 0.00 H new HETATM 0 H2 MAN A 39 -11.076 3.611 -18.987 1.00 0.00 H new HETATM 0 H1 MAN A 39 -11.754 3.296 -16.579 1.00 0.00 H new HETATM 640 C1 MAN A 40 -14.697 8.032 -13.943 1.00 0.00 C HETATM 641 C2 MAN A 40 -15.747 8.963 -14.548 1.00 0.00 C HETATM 642 C3 MAN A 40 -15.362 10.423 -14.312 1.00 0.00 C HETATM 643 C4 MAN A 40 -15.140 10.681 -12.823 1.00 0.00 C HETATM 644 C5 MAN A 40 -14.139 9.673 -12.248 1.00 0.00 C HETATM 645 C6 MAN A 40 -13.974 9.833 -10.735 1.00 0.00 C HETATM 646 O1 MAN A 40 -13.474 8.181 -14.641 1.00 0.00 O HETATM 647 O2 MAN A 40 -17.011 8.691 -13.980 1.00 0.00 O HETATM 648 O3 MAN A 40 -16.368 11.279 -14.812 1.00 0.00 O HETATM 649 O4 MAN A 40 -14.672 11.999 -12.634 1.00 0.00 O HETATM 650 O5 MAN A 40 -14.564 8.334 -12.546 1.00 0.00 O HETATM 651 O6 MAN A 40 -12.995 8.943 -10.246 1.00 0.00 O HETATM 0 HO6 MAN A 40 -12.646 8.403 -10.985 1.00 0.00 H new HETATM 0 HO4 MAN A 40 -14.832 12.273 -11.707 1.00 0.00 H new HETATM 0 HO3 MAN A 40 -16.112 12.212 -14.654 1.00 0.00 H new HETATM 0 HO2 MAN A 40 -17.574 9.491 -14.036 1.00 0.00 H new HETATM 0 H62 MAN A 40 -13.690 10.859 -10.501 1.00 0.00 H new HETATM 0 H61 MAN A 40 -14.926 9.644 -10.238 1.00 0.00 H new HETATM 0 H5 MAN A 40 -13.173 9.868 -12.714 1.00 0.00 H new HETATM 0 H4 MAN A 40 -16.087 10.560 -12.297 1.00 0.00 H new HETATM 0 H3 MAN A 40 -14.432 10.628 -14.842 1.00 0.00 H new HETATM 0 H2 MAN A 40 -15.797 8.790 -15.623 1.00 0.00 H new HETATM 0 H1 MAN A 40 -15.001 6.989 -14.038 1.00 0.00 H new