*** pdbcop - 2015/02/28 very unstable version ***

File name: *** 1.pdb *** (2.pdb)

Results:

Number of residues:

Chain A 279

Chain B 3

Chain C 2

Chain W 26

Number of waters: 26

Nonstandard residues:

4 x NAG: A501 A502 A511 A512

14 non-H atom(s) |

2 x BMA: A503 A513

11 non-H atom(s) |

1 x MAN: A514

11 non-H atom(s) |

3 x ZN : B401 B402 B403

1 non-H atom(s) | 1 x ZN |

1 x PO4: C1

5 non-H atom(s) | 1 x P |

Number of atoms with alternate location: 18

GLU A 99: A/ 0.50, B/ 0.50, A/ 0.50, B/ 0.50, A/ 0.50, B/ 0.50, A/ 0.50, B/ 0.50, A/ 0.50, B/ 0.50, A/ 0.50, B/ 0.50, A/ 0.50, B/ 0.50, A/ 0.50, B/ 0.50, A/ 0.50, B/ 0.50

All ATOMs:

Minimum B: 37.75

Maximum B: 126.63

Average B: 67.66

Chain A Bmin: 37.75 Bmax: 126.63 Bave: 67.81

Chain B Bmin: 50.22 Bmax: 52.57 Bave: 51.62

Chain C Bmin: 38.28 Bmax: 57.09 Bave: 48.20

Chain W Bmin: 44.91 Bmax: 84.59 Bave: 60.30

Minimum occupancy: 0.01

Maximum occupancy: 1.00

Number of atoms with occupancy differing from 0.00 and 1.00: 135

Atoms with occupancy close to 0:

ATOM 842 CG ARG A 128 8.586 23.779 -23.314 0.01 82.63 A C

ATOM 843 CD ARG A 128 9.764 23.986 -24.255 0.01 82.45 A C

ATOM 844 NE ARG A 128 9.412 23.684 -25.640 0.01 82.24 A N

ATOM 845 CZ ARG A 128 10.262 23.754 -26.660 0.01 82.02 A C

ATOM 846 NH1 ARG A 128 11.522 24.114 -26.454 0.01 81.97 A N

ATOM 847 NH2 ARG A 128 9.853 23.462 -27.887 0.01 81.90 A N

ATOM 1845 CG LYS A 251 17.977 -0.341 16.085 0.01 97.21 A C

ATOM 1846 CD LYS A 251 17.744 -1.422 15.042 0.01 97.05 A C

ATOM 1847 CE LYS A 251 17.875 -2.814 15.638 0.01 96.93 A C

ATOM 1848 NZ LYS A 251 16.839 -3.082 16.674 0.01 96.90 A N

Atoms shifted by more than 0.20 A

shift delta_x delta_y delta_z delta_B final B occupancy

=======

ATOM 417 NZ LYS A 77 0.289 0.234 -0.168 -0.020 -3.96 96.51 1.00

ATOM 567 ND2 ASN A 95 0.252 0.170 -0.022 0.185 3.39 96.18 1.00

ATOM 668 NE2 GLN A 105 0.358 -0.089 0.131 0.321 2.91 82.12 0.50

ATOM 1655 OE2 GLU A 226 0.307 0.100 -0.261 0.127 -29.76 87.32 0.50

ATOM 1846 CD LYS A 251 0.234 -0.197 -0.058 0.112 -27.66 97.05 0.01

ATOM 1847 CE LYS A 251 ** 0.581 -0.549 -0.119 0.150 -31.53 96.93 0.01

ATOM 1848 NZ LYS A 251 *** 0.757 -0.523 0.335 0.432 -37.07 96.90 0.01

HETATM 2186 C6 BMA A 503 0.386 0.038 0.044 -0.382 -5.48 123.70 1.00

HETATM 2187 O6 BMA A 503 ** 0.504 -0.076 -0.057 -0.495 -8.56 119.43 1.00

HETATM 2256 O HOH W 716 0.255 0.103 0.227 0.054 1.95 67.41 1.00

HETATM 2274 O HOH W 759 0.238 0.064 -0.182 0.139 -2.22 67.26 1.00

Atoms differing in B by more than 3.50 A^2

delta_B final B shift occupancy

=======

ATOM 146 OD1 ASP A 44 -3.71 71.82 0.153 0.50

ATOM 405 CZ TYR A 76 -3.61 90.40 0.056 1.00

ATOM 406 OH TYR A 76 -3.62 99.58 0.078 1.00

ATOM 407 CE2 TYR A 76 -3.76 92.78 0.064 1.00

ATOM 416 CE LYS A 77 -3.70 87.05 0.163 1.00

ATOM 417 NZ LYS A 77 -3.96 96.51 0.289 1.00

ATOM 541 O ASP A 91 -3.56 83.39 0.049 1.00

ATOM 1232 CB HIS A 176 -4.46 108.96 0.029 1.00

ATOM 1233 CG HIS A 176 -5.71 117.05 0.039 1.00

ATOM 1234 ND1 HIS A 176 -6.68 120.63 0.044 1.00

ATOM 1235 CE1 HIS A 176 ** -7.47 121.09 0.059 1.00

ATOM 1236 NE2 HIS A 176 ** -7.29 119.84 0.064 1.00

ATOM 1237 CD2 HIS A 176 -5.64 121.22 0.051 1.00

ATOM 1467 O LEU A 203 -4.31 84.87 0.113 1.00

ATOM 1560 O GLY A 215 -4.37 77.13 0.063 1.00

ATOM 1649 N GLU A 226 -4.37 79.62 0.040 1.00

ATOM 1650 CA GLU A 226 -6.42 83.95 0.054 1.00

ATOM 1651 CB GLU A 226 ** -10.14 88.33 0.100 1.00

ATOM 1652 CG GLU A 226 **** -16.53 87.56 0.156 1.00

ATOM 1653 CD GLU A 226 !!!! -25.78 88.08 0.184 0.50

ATOM 1654 OE1 GLU A 226 !!!! -28.75 83.97 0.107 0.50

ATOM 1655 OE2 GLU A 226 !!!! -29.76 87.32 0.307 0.50

ATOM 1656 C GLU A 226 -4.73 85.01 0.046 1.00

ATOM 1665 CA GLY A 228 -4.16 70.78 0.041 1.00

ATOM 1666 C GLY A 228 -3.83 73.91 0.028 1.00

ATOM 1843 CA LYS A 251 -6.10 96.90 0.094 1.00

ATOM 1844 CB LYS A 251 *** -12.34 97.88 0.134 1.00

ATOM 1845 CG LYS A 251 !!!! -19.05 97.21 0.192 0.01

ATOM 1846 CD LYS A 251 !!!! -27.66 97.05 0.234 0.01

ATOM 1847 CE LYS A 251 !!!! -31.53 96.93 0.581 0.01

ATOM 1848 NZ LYS A 251 !!!! -37.07 96.90 0.757 0.01

ATOM 1849 C LYS A 251 -3.75 92.53 0.089 1.00

ATOM 1915 OD2 ASP A 261 -4.02 72.82 0.122 0.50

ATOM 1917 O ASP A 261 -3.68 71.65 0.053 1.00

HETATM 2178 O4 NAG A 502 -3.82 96.15 0.013 1.00

HETATM 2181 O6 NAG A 502 -3.68 79.22 0.071 1.00

HETATM 2183 C1 BMA A 503 -3.72 107.30 0.030 1.00

HETATM 2185 C5 BMA A 503 -4.35 123.24 0.192 1.00

HETATM 2186 C6 BMA A 503 -5.48 123.70 0.386 1.00

HETATM 2187 O6 BMA A 503 ** -8.56 119.43 0.504 1.00

HETATM 2192 C2 BMA A 503 -4.15 113.25 0.100 1.00

HETATM 2193 O2 BMA A 503 -4.53 106.56 0.169 1.00

HETATM 2269 O HOH W 747 4.75 84.59 0.194 1.00

Atoms appearing both in shift and B tables

shift delta_x delta_y delta_z delta_B final B occupancy

ATOM 417 NZ LYS A 77 0.289 0.234 -0.168 -0.020 -3.96 96.51 1.00

ATOM 1655 OE2 GLU A 226 0.307 0.100 -0.261 0.127 -29.76 87.32 0.50

ATOM 1846 CD LYS A 251 0.234 -0.197 -0.058 0.112 -27.66 97.05 0.01

ATOM 1847 CE LYS A 251 0.581 -0.549 -0.119 0.150 -31.53 96.93 0.01

ATOM 1848 NZ LYS A 251 0.757 -0.523 0.335 0.432 -37.07 96.90 0.01

HETATM 2186 C6 BMA A 503 0.386 0.038 0.044 -0.382 -5.48 123.70 1.00

HETATM 2187 O6 BMA A 503 0.504 -0.076 -0.057 -0.495 -8.56 119.43 1.00

Atoms with position or B change higher than tolerance value were printed into following files:

shifted_atoms.pdb

B_atoms.pdb