update data.py

ccp4 · Nov 6, 2020 · 723048e · 723048e
1 parent 05e0854
commit 723048e
Showing 1 changed file with 15 additions and 10 deletions.
diff --git a/contaminants/data.py b/contaminants/data.py
@@ -49,6 +49,7 @@
 ("3vz7", "P 2 21 21", 35.27, 75.99, 84.81, 90., 90., 90., "CH60_ECOLI"), # UniRef100_A1AJ51
 ("1bdo", "P 2 21 21", 35.45, 37.26, 65.46, 90., 90., 90., "BCCP_ECOLI"), # UniRef100_P0ABE0
 ("1ziu", "P 1", 37.40, 43.97, 57.88, 101.15, 107.72, 101.90, "MALE_ECOLI"), # UniRef100_P0AEY0
+("6syc", "P 21 21 21", 37.72, 76.56, 84.08, 90., 90., 90., "LYSC_CHICK"), # UniRef100_P00698
 ("5jk4", "P 1 21 1", 37.73, 77.86, 56.29, 90., 102.08, 90., "B4SL31_STRM5"), # UniRef100_A0A2J0UNL8
 ("6ro5", "P 21 21 21", 37.88, 78.65, 80.67, 90., 90., 90., "LYSC_CHICK"), # UniRef100_P00698
 ("1jw5", "P 1", 37.90, 44.60, 58.10, 100.60, 101.00, 103.70, "MALE_ECOLI"), # UniRef100_P0AEY0
@@ -111,19 +112,19 @@
 ("6svj", "P 21 21 21", 53.91, 57.15, 65.70, 90., 90., 90., "TRY1_BOVIN"), # UniRef100_P00760
 ("3t28", "P 41 21 2", 53.93, 53.93, 181.91, 90., 90., 90., "TRY1_BOVIN"), # UniRef100_P00760
 ("1ql7", "P 21 21 21", 54.06, 58.58, 63.14, 90., 90., 90., "TRY1_BOVIN"), # UniRef100_P00760
-("3mfj", "P 21 21 21", 54.22, 58.53, 66.45, 90., 90., 90., "TRY1_BOVIN"), # UniRef100_P00760
 ("4ab8", "P 31 2 1", 54.32, 54.32, 105.32, 90., 90., 120., "TRY1_BOVIN"), # UniRef100_P00760
 ("3aav", "P 31", 54.57, 54.57, 107.23, 90., 90., 120., "TRY1_BOVIN"), # UniRef100_P00760
 ("1v2s", "P 32 2 1", 54.58, 54.58, 136.62, 90., 90., 120., "TRY1_BOVIN"), # UniRef100_P00760
+("7bs6", "P 21 21 21", 54.61, 58.56, 66.86, 90., 90., 90., "TRY1_BOVIN"), # UniRef100_P00760
 ("3upe", "P 32 2 1", 54.64, 54.64, 154.89, 90., 90., 120., "TRY1_BOVIN"), # UniRef100_P00760
 ("3pmj", "P 31 2 1", 54.66, 54.66, 111.97, 90., 90., 120., "TRY1_BOVIN"), # UniRef100_P00760
 ("3uqo", "P 32 2 1", 54.69, 54.69, 112.95, 90., 90., 120., "TRY1_BOVIN"), # UniRef100_P00760
 ("1v2k", "P 32 2 1", 54.75, 54.75, 144.07, 90., 90., 120., "TRY1_BOVIN"), # UniRef100_P00760
 ("1y5a", "P 31 2 1", 54.78, 54.78, 108.58, 90., 90., 120., "TRY1_BOVIN"), # UniRef100_P00760
 ("4pep", "P 1 21 1", 54.83, 36.44, 73.68, 90., 103.80, 90., "PEPA_PIG"), # UniRef100_P00791
 ("1mtw", "P 21 21 21", 54.90, 61.00, 64.30, 90., 90., 90., "TRY1_BOVIN"), # UniRef100_P00760
-("3t25", "P 21 21 21", 54.93, 58.58, 67.94, 90., 90., 90., "TRY1_BOVIN"), # UniRef100_P00760
 ("1s7d", "P 41 21 2", 55.01, 55.01, 153.78, 90., 90., 90., "ZINT_ECOLI"), # UniRef100_P76344
+("1v2o", "P 21 21 21", 55.11, 58.02, 68.52, 90., 90., 90., "TRY1_BOVIN"), # UniRef100_P00760
 ("5gxv", "P 31 2 1", 55.13, 55.13, 262.13, 90., 90., 120., "MALE_ECOLI"), # UniRef100_P0AEY0
 ("1mdp", "P 1 21 1", 55.51, 88.33, 75.79, 90., 95.00, 90., "MALE_ECOLI"), # UniRef100_P0AEY0
 ("6rwd", "P 21 21 21", 56.44, 89.26, 91.72, 90., 90., 90., "GST26_SCHJA"), # UniRef100_P08515
@@ -198,23 +199,25 @@
 ("3hy1", "P 21 21 21", 76.31, 117.09, 150.55, 90., 90., 90., "SYA_ECOLI"), # UniRef100_B1XCM5
 ("4tnn", "P 31 2 1", 76.58, 76.58, 61.94, 90., 90., 120., "ZINT_ECOLI"), # UniRef100_P76344
 ("4lse", "P 21 21 21", 76.70, 112.10, 131.17, 90., 90., 90., "OMPF_ECOLI"), # UniRef100_P02931
-("6f1p", "P 43 21 2", 77.06, 77.06, 38.39, 90., 90., 90., "LYSC_CHICK"), # UniRef100_P00698
 ("2p9h", "P 41 21 2", 77.12, 77.12, 210.58, 90., 90., 90., "LACI_ECOLI"), # UniRef100_P03023
+("3wvy", "P 43 21 2", 77.22, 77.22, 38.27, 90., 90., 90., "LYSC_CHICK"), # UniRef100_P00698
+("6kxg", "P 21 21 21", 77.31, 145.16, 187.72, 90., 90., 90., "MALE_ECOLI"), # UniRef100_P0AEY0
 ("3poq", "H 3 2", 77.31, 77.31, 330.36, 90., 90., 120., "OMPF_ECOLI"), # UniRef100_P02931
+("5t3f", "P 43 21 2", 77.37, 77.37, 37.31, 90., 90., 90., "LYSC_CHICK"), # UniRef100_P00698
 ("6ffn", "P 32 2 1", 77.46, 77.46, 87.86, 90., 90., 120., "POLG_HRV2"), # UniRef100_P04936
 ("5a0b", "P 63 2 2", 77.46, 77.46, 149.62, 90., 90., 120., "ELNE_HUMAN"), # UniRef100_P08246
+("4kxi", "P 43 21 2", 77.59, 77.59, 36.39, 90., 90., 90., "LYSC_CHICK"), # UniRef100_P00698
 ("2pf1", "P 43 21 2", 77.62, 77.62, 85.21, 90., 90., 90., "THRB_BOVIN"), # UniRef100_P00735
-("4p2e", "P 43 21 2", 77.83, 77.83, 36.64, 90., 90., 90., "LYSC_CHICK"), # UniRef100_P00698
 ("6utm", "C 2 2 21", 77.91, 186.97, 121.75, 90., 90., 90., "G3P1_ECOLI"), # UniRef100_P0A9B4
-("6f2k", "P 43 21 2", 78.36, 78.36, 37.40, 90., 90., 90., "LYSC_CHICK"), # UniRef100_P00698
 ("1tho", "P 61", 78.40, 78.40, 35.10, 90., 90., 120., "THIO_ECOLI"), # UniRef100_P0AA27
+("3txb", "P 43 21 2", 78.66, 78.66, 39.96, 90., 90., 90., "LYSC_CHICK"), # UniRef100_P00698
+("4owh", "P 43 21 2", 78.66, 78.66, 36.84, 90., 90., 90., "LYSC_CHICK"), # UniRef100_P00698
 ("4tun", "P 43", 78.72, 78.72, 37.02, 90., 90., 90., "LYSC_CHICK"), # UniRef100_P00698
-("5c6i", "P 43 21 2", 79.20, 79.20, 39.40, 90., 90., 90., "LYSC_CHICK"), # UniRef100_P00698
 ("6tvl", "P 43 21 2", 79.27, 79.27, 35.91, 90., 90., 90., "LYSC_CHICK"), # UniRef100_P00698
+("6q88", "P 43 21 2", 79.30, 79.30, 38.30, 90., 90., 90., "LYSC_CHICK"), # UniRef100_P00698
 ("3pox", "P 1", 79.57, 86.02, 116.56, 83.28, 78.46, 89.89, "OMPF_ECOLI"), # UniRef100_P02931
-("6ig6", "P 43 21 2", 79.60, 79.60, 38.20, 90., 90., 90., "LYSC_CHICK"), # UniRef100_P00698
 ("2fch", "P 21 21 21", 79.65, 88.80, 118.08, 90., 90., 90., "THIO_ECOLI"), # UniRef100_P0AA27
-("5v4g", "P 43 21 2", 80.28, 80.28, 36.93, 90., 90., 90., "LYSC_CHICK"), # UniRef100_P00698
+("4uwv", "P 43 21 2", 80.22, 80.22, 37.16, 90., 90., 90., "LYSC_CHICK"), # UniRef100_P00698
 ("1zjl", "P 32", 80.50, 80.50, 55.90, 90., 90., 120., "MALE_ECOLI"), # UniRef100_P0AEY0
 ("3v13", "P 65", 81.81, 81.81, 63.87, 90., 90., 120., "TRY1_BOVIN"), # UniRef100_P00760
 ("1dc5", "C 1 2 1", 81.87, 134.54, 68.23, 90., 106.12, 90., "G3P1_ECOLI"), # UniRef100_P0A9B4
@@ -238,11 +241,12 @@
 ("6io4", "P 1", 87.99, 110.02, 139.71, 87.66, 86.94, 87.26, "G3P1_ECOLI"), # UniRef100_P0A9B4
 ("3uy9", "P 1", 88.07, 98.57, 120.78, 89.62, 88.85, 103.99, "TRY1_BOVIN"), # UniRef100_P00760
 ("4hua", "C 1 2 1", 88.36, 48.69, 31.49, 90., 101.98, 90., "THIO_ECOLI"), # UniRef100_P0AA27
+("6qvx", "P 1", 88.58, 90.17, 157.31, 92.18, 104.99, 117.85, "DPS_ECOLI"), # UniRef100_A7ZJM7
 ("4nzq", "C 2 2 21", 88.75, 171.74, 141.25, 90., 90., 90., "THRB_HUMAN"), # UniRef100_P00734
 ("1obf", "C 2 2 21", 88.98, 146.62, 146.62, 90., 90., 90., "P83696_ALCXX"), # UniRef100_P83696
 ("2trx", "C 1 2 1", 89.50, 51.06, 60.45, 90., 113.50, 90., "THIO_ECOLI"), # UniRef100_P0AA27
+("6rjc", "P 21 21 21", 89.91, 102.05, 132.93, 90., 90., 90., "TKT1_ECOLI"), # UniRef100_P27302
 ("4jri", "P 21 3", 90.09, 90.09, 90.09, 90., 90., 90., "HFQ_ECOLI"), # UniRef100_A7ZV41
-("2r8o", "P 21 21 21", 90.14, 101.95, 133.26, 90., 90., 90., "TKT1_ECOLI"), # UniRef100_P27302
 ("1tlf", "P 1 21 1", 90.16, 64.73, 117.94, 90., 91.75, 90., "LACI_ECOLI"), # UniRef100_P03023
 ("1jre", "P 32", 90.58, 90.58, 226.51, 90., 90., 120., "DPS_ECOLI"), # UniRef100_A7ZJM7
 ("1jts", "P 1", 91.03, 91.28, 164.44, 96.88, 97.18, 119.86, "DPS_ECOLI"), # UniRef100_A7ZJM7
@@ -306,15 +310,16 @@
 ("4mca", "I 4 2 2", 117.51, 117.51, 259.86, 90., 90., 90., "S0AKJ8_SERPL"), # _S0AKJ8
 ("3hw9", "P 63", 117.55, 117.55, 121.29, 90., 90., 120., "OMPF_ECOLI"), # UniRef100_P02931
 ("6b0d", "C 2 2 21", 117.62, 133.97, 139.11, 90., 90., 90., "DPS_ECOLI"), # UniRef100_A7ZJM7
-("1phq", "I 2 3", 117.78, 117.78, 117.78, 90., 90., 90., "KDSA_ECOLI"), # UniRef100_A7ZKY9
 ("1f33", "C 2 2 21", 117.96, 139.12, 263.26, 90., 90., 90., "DPS_ECOLI"), # UniRef100_A7ZJM7
+("6u57", "I 2 3", 118.00, 118.00, 118.00, 90., 90., 90., "KDSA_ECOLI"), # UniRef100_A7ZKY9
 ("1dps", "P 2 21 21", 118.11, 134.41, 139.65, 90., 90., 90., "DPS_ECOLI"), # UniRef100_A7ZJM7
 ("1gfo", "P 3 2 1", 118.20, 118.20, 52.80, 90., 90., 120., "OMPF_ECOLI"), # UniRef100_P02931
 ("1bfr", "P 1 21 1", 118.70, 211.60, 123.30, 90., 119.10, 90., "BFR_ECOLI"), # UniRef100_P0ABD4
 ("1dc3", "I 41", 119.57, 119.57, 158.55, 90., 90., 90., "G3P1_ECOLI"), # UniRef100_P0A9B4
 ("4um4", "C 1 2 1", 120.04, 108.94, 81.01, 90., 97.48, 90., "IPYR_ECOLI"), # UniRef100_P0A7B0
 ("4n9h", "P 61", 120.62, 120.62, 60.35, 90., 90., 120., "CRP_ECOLI"), # UniRef100_P0ACK0
 ("2r6s", "I 4 2 2", 120.90, 120.90, 137.17, 90., 90., 90., "A0A140N6S1_ECOBD"), # UniRef100_B7LDM7
+("6ztw", "P 1 21 1", 121.19, 168.07, 137.98, 90., 105.24, 90., "CATE_ECOLI"), # UniRef100_P21179
 ("1s7c", "I 41 2 2", 121.51, 121.51, 156.94, 90., 90., 90., "G3P1_ECOLI"), # UniRef100_P0A9B4
 ("1nl5", "P 43 21 2", 121.59, 121.59, 62.44, 90., 90., 90., "MALE_ECOLI"), # UniRef100_P0AEY0
 ("1u87", "P 63 2 2", 123.05, 123.05, 72.51, 90., 90., 120., "GST26_SCHJA"), # UniRef100_P08515