Starting mmtbx.development.electrons on Sun May 19 12:44:31 2024 by afonine =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, 7pcq_13325.pdb Processing PHIL parameters: ------------------------------------------------------------------------------- No PHIL parameters found Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "7pcq_13325.pdb" } default_model = "7pcq_13325.pdb" } Starting job =============================================================================== Distribution time : 46s ================================================================================ elec. dist. "ATOM 1 N VAL A 1 .*. N " : -1e "ATOM 80 OD2 ASP A 6 .*. O " : 1e "ATOM 93 NZ LYS A 7 .*. N " : -1e "ATOM 159 NZ LYS A 11 .*. N " : -1e "ATOM 232 NZ LYS A 16 .*. N " : -1e "ATOM 321 OE2 GLU A 23 .*. O " : 1e "ATOM 374 OE2 GLU A 27 .*. O " : 1e "ATOM 418 OE2 GLU A 30 .*. O " : 1e "ATOM 432 NE ARG A 31 .*. N " : -1e "ATOM 586 NZ LYS A 40 .*. N " : -1e "ATOM 713 OD2 ASP A 47 .*. O " : 1e "ATOM 834 NZ LYS A 56 .*. N " : -1e "ATOM 861 ND1 HIS A 58 .*. N " : -1e "ATOM 888 NZ LYS A 60 .*. N " : -1e "ATOM 910 NZ LYS A 61 .*. N " : -1e "ATOM 957 OD2 ASP A 64 .*. O " : 1e "ATOM 1095 OD2 ASP A 74 .*. O " : 1e "ATOM 1107 OD2 ASP A 75 .*. O " : 1e "ATOM 1244 OD2 ASP A 85 .*. O " : 1e "ATOM 1320 NZ LYS A 90 .*. N " : -1e "ATOM 1360 NE ARG A 92 .*. N " : -1e "ATOM 1400 OD2 ASP A 94 .*. O " : 1e "ATOM 1477 NZ LYS A 99 .*. N " : -1e "ATOM 1549 NE2 HIS A 103 .*. N " : -1e "ATOM 1744 OE2 GLU A 116 .*. O " : 1e "ATOM 1831 ND1 HIS A 122 .*. N " : -1e "ATOM 1890 OD2 ASP A 126 .*. O " : 1e "ATOM 1903 NZ LYS A 127 .*. N " : -1e "ATOM 2086 NZ LYS A 139 .*. N " : -1e "ATOM 2128 NE ARG A 141 .*. N " : -1e "ATOM 2132 OXT ARG A 141 .*. O " : 1e "ATOM 2146 N VAL B 1 .*. N " : -1e "ATOM 2236 OE2 GLU B 6 .*. O " : 1e "ATOM 2251 OE2 GLU B 7 .*. O " : 1e "ATOM 2266 NZ LYS B 8 .*. N " : -1e "ATOM 2399 NZ LYS B 17 .*. N " : -1e "ATOM 2466 OD2 ASP B 21 .*. O " : 1e "ATOM 2479 OE2 GLU B 22 .*. O " : 1e "ATOM 2524 OE2 GLU B 26 .*. O " : 1e "ATOM 2574 NE ARG B 30 .*. N " : -1e "ATOM 2758 NE ARG B 40 .*. N " : -1e "ATOM 2823 OE2 GLU B 43 .*. O " : 1e "ATOM 2875 OD2 ASP B 47 .*. O " : 1e "ATOM 2945 OD2 ASP B 52 .*. O " : 1e "ATOM 3036 NZ LYS B 59 .*. N " : -1e "ATOM 3074 NZ LYS B 61 .*. N " : 2e "ATOM 3127 NZ LYS B 65 .*. N " : 1e "ATOM 3147 NZ LYS B 66 .*. N " : -1e "ATOM 3251 OD2 ASP B 73 .*. O " : 1e "ATOM 3335 OD2 ASP B 79 .*. O " : 1e "ATOM 3381 NZ LYS B 82 .*. N " : -1e "ATOM 3498 OE2 GLU B 90 .*. O " : 1e "ATOM 3559 OD2 ASP B 94 .*. O " : 1e "ATOM 3572 NZ LYS B 95 .*. N " : -1e "ATOM 3645 OD2 ASP B 99 .*. O " : 1e "ATOM 3672 OE2 GLU B 101 .*. O " : 1e "ATOM 3720 NE ARG B 104 .*. N " : -1e "ATOM 3972 NZ LYS B 120 .*. N " : -1e "ATOM 3994 OE2 GLU B 121 .*. O " : 1e "ATOM 4162 NZ LYS B 132 .*. N " : -1e "ATOM 4329 NZ LYS B 144 .*. N " : -1e "ATOM 4374 OXT HIS B 146 .*. O " : 1e Validation report Element has strange number of electrons N : 1 "ATOM 3127 NZ LYS B 65 .*. N " HINT: N terminal (or break) missing hydrogen atoms Element has strange number of electrons N : 2 "ATOM 3074 NZ LYS B 61 .*. N " Unlikely charge for LYS of 3 " LYS B 61 " HINT: Missing side chain atoms =============================================================================== Job complete usr+sys time: 52.32 seconds wall clock time: 52.32 seconds