FMO DATABASE

FMODB ID: PK223

Calculation Name: 3GBW-A-Xray29

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GBW

Chain ID: A

ChEMBL ID:

UniProt ID: Q7TPH6

Base Structure: X-ray

Registration Date: 2018-09-06

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	300
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1983804.540888
FMO2-HF: Nuclear repulsion	1912160.834175
FMO2-HF: Total energy	-71643.706713
FMO2-MP2: Total energy	-71849.483097

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1227:SER)

Summations of interaction energy for fragment #1(A:1227:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-12.562	-10.743	2.625	-2.144	-2.3	-0.014

Interaction energy analysis for fragmet #1(A:1227:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.030

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	1229	GLU	-1	-0.960	-0.958	3.304	-7.142	-4.846	0.002	-1.238	-1.060	-0.001
4	A	1230	ASP	-1	-0.859	-0.925	5.550	-3.589	-3.589	0.000	0.000	0.000	0.000
5	A	1231	TYR	0	-0.015	-0.019	7.295	0.573	0.573	0.000	0.000	0.000	0.000
6	A	1232	SER	0	-0.041	-0.006	11.078	0.073	0.073	0.000	0.000	0.000	0.000
7	A	1233	VAL	0	0.019	0.008	14.227	0.004	0.004	0.000	0.000	0.000	0.000
8	A	1234	VAL	0	-0.001	0.025	16.849	0.064	0.064	0.000	0.000	0.000	0.000
9	A	1235	ASN	0	-0.011	-0.020	19.742	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	1236	ARG	1	0.835	0.915	22.652	0.387	0.387	0.000	0.000	0.000	0.000
11	A	1237	PHE	0	-0.052	-0.016	25.861	0.035	0.035	0.000	0.000	0.000	0.000
12	A	1238	GLU	-1	-0.904	-0.949	26.655	-0.294	-0.294	0.000	0.000	0.000	0.000
13	A	1239	SER	0	-0.047	-0.018	29.046	0.007	0.007	0.000	0.000	0.000	0.000
14	A	1240	HIS	0	-0.021	0.000	28.782	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	1241	GLY	0	0.064	0.039	30.314	0.018	0.018	0.000	0.000	0.000	0.000
16	A	1242	GLY	0	-0.016	-0.008	32.536	0.000	0.000	0.000	0.000	0.000	0.000
17	A	1243	GLY	0	0.008	-0.007	31.910	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	1244	TRP	0	-0.010	0.007	30.684	0.009	0.009	0.000	0.000	0.000	0.000
19	A	1245	GLY	0	0.023	0.008	31.912	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	1246	TYR	0	-0.035	-0.011	28.491	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	1247	SER	0	0.009	-0.011	33.682	0.016	0.016	0.000	0.000	0.000	0.000
22	A	1248	ALA	0	-0.013	-0.021	34.813	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	1249	HIS	0	-0.032	-0.027	35.190	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	1250	SER	0	-0.039	-0.007	33.337	0.000	0.000	0.000	0.000	0.000	0.000
25	A	1251	VAL	0	0.027	0.015	31.296	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	1252	GLU	-1	-0.748	-0.832	28.493	-0.252	-0.252	0.000	0.000	0.000	0.000
27	A	1253	ALA	0	0.018	-0.001	29.370	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	1254	ILE	0	-0.025	0.001	27.283	0.019	0.019	0.000	0.000	0.000	0.000
29	A	1255	ARG	1	0.841	0.920	29.131	0.209	0.209	0.000	0.000	0.000	0.000
30	A	1256	PHE	0	-0.006	-0.019	24.123	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	1257	SER	0	0.029	0.017	28.145	0.012	0.012	0.000	0.000	0.000	0.000
32	A	1258	ALA	0	0.023	0.021	24.515	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	1259	ASP	-1	-0.762	-0.846	26.554	-0.315	-0.315	0.000	0.000	0.000	0.000
34	A	1260	THR	0	0.012	0.002	23.053	0.026	0.026	0.000	0.000	0.000	0.000
35	A	1261	ASP	-1	-0.854	-0.899	23.318	-0.362	-0.362	0.000	0.000	0.000	0.000
36	A	1262	ILE	0	-0.037	-0.023	19.539	-0.035	-0.035	0.000	0.000	0.000	0.000
37	A	1263	LEU	0	0.015	0.017	15.123	0.058	0.058	0.000	0.000	0.000	0.000
38	A	1264	LEU	0	-0.012	-0.008	16.872	-0.109	-0.109	0.000	0.000	0.000	0.000
39	A	1265	GLY	0	0.066	0.025	14.587	0.021	0.021	0.000	0.000	0.000	0.000
40	A	1266	GLY	0	0.037	0.006	15.552	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	1267	LEU	0	-0.055	-0.018	17.209	0.048	0.048	0.000	0.000	0.000	0.000
42	A	1268	GLY	0	0.012	0.013	18.356	-0.053	-0.053	0.000	0.000	0.000	0.000
43	A	1269	LEU	0	-0.033	-0.029	19.193	0.085	0.085	0.000	0.000	0.000	0.000
44	A	1270	PHE	0	-0.003	0.003	20.880	-0.031	-0.031	0.000	0.000	0.000	0.000
45	A	1271	GLY	0	0.045	0.007	23.089	0.008	0.008	0.000	0.000	0.000	0.000
46	A	1272	GLY	0	0.029	0.032	23.094	0.024	0.024	0.000	0.000	0.000	0.000
47	A	1273	ARG	1	0.771	0.875	24.214	0.268	0.268	0.000	0.000	0.000	0.000
48	A	1274	GLY	0	-0.001	0.007	25.526	0.026	0.026	0.000	0.000	0.000	0.000
49	A	1275	GLH	0	-0.085	-0.054	22.236	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	1276	TYR	0	-0.030	-0.022	23.595	0.019	0.019	0.000	0.000	0.000	0.000
51	A	1277	THR	0	0.011	-0.004	23.606	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	1278	ALA	0	0.015	-0.005	22.604	0.009	0.009	0.000	0.000	0.000	0.000
53	A	1279	LYS	1	0.795	0.897	22.789	0.275	0.275	0.000	0.000	0.000	0.000
54	A	1280	ILE	0	0.012	0.004	19.192	0.027	0.027	0.000	0.000	0.000	0.000
55	A	1281	LYS	1	0.849	0.926	23.684	0.297	0.297	0.000	0.000	0.000	0.000
56	A	1282	LEU	0	0.032	0.030	22.487	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	1283	PHE	0	-0.022	-0.016	25.533	0.021	0.021	0.000	0.000	0.000	0.000
58	A	1284	GLU	-1	-0.816	-0.905	28.831	-0.282	-0.282	0.000	0.000	0.000	0.000
59	A	1285	LEU	0	-0.068	-0.038	30.041	0.020	0.020	0.000	0.000	0.000	0.000
60	A	1286	GLY	0	0.065	0.045	32.173	0.017	0.017	0.000	0.000	0.000	0.000
61	A	1287	PRO	0	0.031	0.016	33.576	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	1288	ASP	-1	-0.806	-0.866	35.141	-0.171	-0.171	0.000	0.000	0.000	0.000
63	A	1289	GLY	0	-0.022	-0.007	35.085	0.006	0.006	0.000	0.000	0.000	0.000
64	A	1290	GLY	0	0.006	-0.003	35.665	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	1291	ASP	-1	-0.911	-0.949	36.272	-0.175	-0.175	0.000	0.000	0.000	0.000
66	A	1292	HIS	0	-0.050	-0.034	39.391	0.007	0.007	0.000	0.000	0.000	0.000
67	A	1293	GLU	-1	-0.766	-0.850	35.073	-0.233	-0.233	0.000	0.000	0.000	0.000
68	A	1294	THR	0	0.018	0.005	37.350	0.007	0.007	0.000	0.000	0.000	0.000
69	A	1295	ASP	-1	-0.775	-0.876	36.988	-0.176	-0.176	0.000	0.000	0.000	0.000
70	A	1296	GLY	0	0.020	0.020	33.512	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	1297	ASP	-1	-0.893	-0.921	31.732	-0.186	-0.186	0.000	0.000	0.000	0.000
72	A	1298	LEU	0	-0.069	-0.043	27.238	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	1299	LEU	0	-0.010	0.008	24.789	0.008	0.008	0.000	0.000	0.000	0.000
74	A	1300	ALA	0	0.043	0.026	21.446	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	1301	GLU	-1	-0.915	-0.962	22.988	-0.245	-0.245	0.000	0.000	0.000	0.000
76	A	1302	THR	0	0.045	0.031	19.163	0.009	0.009	0.000	0.000	0.000	0.000
77	A	1303	ASP	-1	-0.920	-0.949	21.357	-0.220	-0.220	0.000	0.000	0.000	0.000
78	A	1304	VAL	0	-0.066	-0.048	22.204	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	1305	LEU	0	0.023	0.048	16.525	0.018	0.018	0.000	0.000	0.000	0.000
80	A	1306	ALA	0	0.007	-0.003	21.059	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	1307	TYR	0	-0.052	-0.033	18.542	-0.040	-0.040	0.000	0.000	0.000	0.000
82	A	1308	ASP	-1	-0.859	-0.898	18.786	-0.326	-0.326	0.000	0.000	0.000	0.000
83	A	1309	CYS	0	0.000	0.009	18.187	-0.071	-0.071	0.000	0.000	0.000	0.000
84	A	1310	ALA	0	0.006	0.010	18.737	0.064	0.064	0.000	0.000	0.000	0.000
85	A	1311	ALA	0	0.048	0.004	20.636	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	1312	ARG	1	0.897	0.950	22.786	0.265	0.265	0.000	0.000	0.000	0.000
87	A	1313	GLU	-1	-0.872	-0.881	18.135	-0.587	-0.587	0.000	0.000	0.000	0.000
88	A	1314	LYS	1	0.834	0.913	18.314	0.590	0.590	0.000	0.000	0.000	0.000
89	A	1315	TYR	0	0.018	0.026	14.975	-0.102	-0.102	0.000	0.000	0.000	0.000
90	A	1316	ALA	0	0.019	0.008	13.077	0.057	0.057	0.000	0.000	0.000	0.000
91	A	1317	MET	0	-0.027	0.013	14.520	-0.042	-0.042	0.000	0.000	0.000	0.000
92	A	1318	MET	0	-0.010	-0.007	11.501	0.063	0.063	0.000	0.000	0.000	0.000
93	A	1319	PHE	0	-0.028	-0.023	15.382	0.119	0.119	0.000	0.000	0.000	0.000
94	A	1320	ASP	-1	-0.861	-0.937	15.305	-0.577	-0.577	0.000	0.000	0.000	0.000
95	A	1321	GLU	-1	-0.887	-0.939	14.405	-0.686	-0.686	0.000	0.000	0.000	0.000
96	A	1322	PRO	0	-0.017	0.015	13.375	0.052	0.052	0.000	0.000	0.000	0.000
97	A	1323	VAL	0	0.002	0.009	16.218	0.097	0.097	0.000	0.000	0.000	0.000
98	A	1324	LEU	0	-0.002	0.002	19.782	-0.042	-0.042	0.000	0.000	0.000	0.000
99	A	1325	LEU	0	-0.022	-0.001	21.187	0.053	0.053	0.000	0.000	0.000	0.000
100	A	1326	GLN	0	0.038	-0.004	24.049	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	1327	ALA	0	0.030	0.014	27.074	0.002	0.002	0.000	0.000	0.000	0.000
102	A	1328	GLY	0	-0.018	0.002	28.303	0.024	0.024	0.000	0.000	0.000	0.000
103	A	1329	TRP	0	-0.029	-0.005	29.386	0.021	0.021	0.000	0.000	0.000	0.000
104	A	1330	TRP	0	-0.021	0.005	29.555	-0.028	-0.028	0.000	0.000	0.000	0.000
105	A	1331	TYR	0	0.023	-0.009	27.123	0.005	0.005	0.000	0.000	0.000	0.000
106	A	1332	VAL	0	-0.061	-0.032	28.989	0.007	0.007	0.000	0.000	0.000	0.000
107	A	1333	ALA	0	0.043	0.035	24.810	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	1334	TRP	0	-0.033	-0.042	25.966	0.028	0.028	0.000	0.000	0.000	0.000
109	A	1335	ALA	0	0.070	0.016	24.953	-0.032	-0.032	0.000	0.000	0.000	0.000
110	A	1336	ARG	1	0.888	0.975	26.609	0.236	0.236	0.000	0.000	0.000	0.000
111	A	1337	VAL	0	0.025	0.013	25.443	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	1338	SER	0	-0.019	-0.017	27.481	0.033	0.033	0.000	0.000	0.000	0.000
113	A	1339	GLY	0	0.038	0.013	27.765	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	1340	PRO	0	-0.046	0.001	28.537	0.013	0.013	0.000	0.000	0.000	0.000
115	A	1341	SER	0	0.037	0.023	30.381	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	1342	SER	0	0.009	0.017	26.785	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	1343	ASP	-1	-0.777	-0.875	25.247	-0.304	-0.304	0.000	0.000	0.000	0.000
118	A	1344	CYS	0	-0.092	-0.010	27.889	0.000	0.000	0.000	0.000	0.000	0.000
119	A	1345	GLY	0	0.063	0.035	28.845	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	1346	SER	0	-0.036	-0.043	29.343	0.021	0.021	0.000	0.000	0.000	0.000
121	A	1347	HIS	0	0.021	0.001	31.086	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	1348	GLY	0	-0.004	0.018	30.269	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	1349	GLN	0	-0.023	-0.006	29.545	0.032	0.032	0.000	0.000	0.000	0.000
124	A	1350	ALA	0	0.000	-0.010	30.696	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	1351	SER	0	-0.029	-0.024	30.434	0.003	0.003	0.000	0.000	0.000	0.000
126	A	1352	ILE	0	-0.006	0.018	24.811	0.009	0.009	0.000	0.000	0.000	0.000
127	A	1353	THR	0	-0.013	-0.006	26.338	0.002	0.002	0.000	0.000	0.000	0.000
128	A	1354	THR	0	-0.060	-0.039	20.858	0.007	0.007	0.000	0.000	0.000	0.000
129	A	1355	ASP	-1	-0.826	-0.930	20.072	-0.450	-0.450	0.000	0.000	0.000	0.000
130	A	1356	ASP	-1	-0.883	-0.913	19.131	-0.571	-0.571	0.000	0.000	0.000	0.000
131	A	1357	GLY	0	-0.017	-0.010	21.371	0.024	0.024	0.000	0.000	0.000	0.000
132	A	1358	VAL	0	-0.020	0.011	21.784	0.029	0.029	0.000	0.000	0.000	0.000
133	A	1359	ILE	0	-0.031	-0.004	24.553	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	1360	PHE	0	0.017	-0.003	21.009	0.001	0.001	0.000	0.000	0.000	0.000
135	A	1361	GLN	0	-0.062	-0.032	26.931	0.034	0.034	0.000	0.000	0.000	0.000
136	A	1362	PHE	0	0.021	0.005	24.721	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	1363	LYS	1	0.861	0.928	30.654	0.242	0.242	0.000	0.000	0.000	0.000
138	A	1364	SER	0	0.033	-0.005	32.898	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	1365	SER	0	-0.038	-0.008	32.898	0.006	0.006	0.000	0.000	0.000	0.000
140	A	1366	LYS	1	0.884	0.933	34.927	0.178	0.178	0.000	0.000	0.000	0.000
141	A	1367	LYS	1	0.800	0.904	32.586	0.234	0.234	0.000	0.000	0.000	0.000
142	A	1368	SER	0	-0.062	-0.021	33.564	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	1369	ASN	0	-0.021	-0.019	34.762	0.006	0.006	0.000	0.000	0.000	0.000
144	A	1370	ASN	0	-0.071	-0.057	32.824	0.028	0.028	0.000	0.000	0.000	0.000
145	A	1371	GLY	0	0.052	0.034	35.116	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	1372	THR	0	-0.016	-0.006	29.867	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	1373	ASP	-1	-0.810	-0.855	33.125	-0.214	-0.214	0.000	0.000	0.000	0.000
148	A	1374	VAL	0	-0.010	-0.002	32.281	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	1375	ASN	0	-0.014	0.006	32.341	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	1376	ALA	0	0.012	0.000	32.428	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	1377	GLY	0	0.021	0.017	31.022	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	1378	GLN	0	0.047	-0.010	25.090	-0.047	-0.047	0.000	0.000	0.000	0.000
153	A	1379	ILE	0	-0.026	-0.010	23.698	0.010	0.010	0.000	0.000	0.000	0.000
154	A	1380	PRO	0	-0.014	0.004	22.042	0.006	0.006	0.000	0.000	0.000	0.000
155	A	1381	GLN	0	0.001	-0.002	17.953	-0.057	-0.057	0.000	0.000	0.000	0.000
156	A	1382	LEU	0	-0.006	0.020	19.991	0.008	0.008	0.000	0.000	0.000	0.000
157	A	1383	LEU	0	-0.007	0.005	14.282	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	1384	TYR	0	-0.013	-0.034	15.576	0.009	0.009	0.000	0.000	0.000	0.000
159	A	1385	ARG	1	0.907	0.967	9.243	1.716	1.716	0.000	0.000	0.000	0.000
160	A	1386	LEU	0	0.024	0.001	14.984	0.107	0.107	0.000	0.000	0.000	0.000
161	A	1387	PRO	0	-0.003	0.007	16.319	-0.076	-0.076	0.000	0.000	0.000	0.000
162	A	0	NME	0	-0.027	0.002	17.802	0.020	0.020	0.000	0.000	0.000	0.000
163	A	1	HOH	0	-0.012	-0.026	22.457	0.001	0.001	0.000	0.000	0.000	0.000
164	A	2	HOH	0	0.011	0.002	32.952	0.006	0.006	0.000	0.000	0.000	0.000
165	A	3	HOH	0	0.013	0.001	32.914	0.002	0.002	0.000	0.000	0.000	0.000
166	A	4	HOH	0	-0.019	-0.023	30.619	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	5	HOH	0	-0.032	-0.016	30.048	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	6	HOH	0	0.010	0.004	19.932	-0.022	-0.022	0.000	0.000	0.000	0.000
169	A	7	HOH	0	0.022	0.004	22.545	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	8	HOH	0	0.014	0.008	26.351	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	9	HOH	0	-0.012	-0.007	14.058	-0.059	-0.059	0.000	0.000	0.000	0.000
172	A	10	HOH	0	-0.007	-0.005	29.764	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	11	HOH	0	0.013	0.010	36.595	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	12	HOH	0	0.023	0.010	21.416	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	13	HOH	0	-0.022	-0.012	23.604	0.016	0.016	0.000	0.000	0.000	0.000
176	A	14	HOH	0	-0.019	-0.008	36.679	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	15	HOH	0	-0.033	-0.027	24.442	0.009	0.009	0.000	0.000	0.000	0.000
178	A	16	HOH	0	-0.020	-0.018	33.828	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	17	HOH	0	-0.010	0.019	27.535	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	18	HOH	0	0.021	0.008	30.356	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	19	HOH	0	-0.020	-0.012	32.722	0.000	0.000	0.000	0.000	0.000	0.000
182	A	20	HOH	0	0.009	0.009	19.135	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	21	HOH	0	0.029	0.017	28.668	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	22	HOH	0	0.038	0.023	20.656	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	23	HOH	0	-0.025	-0.028	37.971	0.003	0.003	0.000	0.000	0.000	0.000
186	A	24	HOH	0	-0.015	-0.018	18.812	0.003	0.003	0.000	0.000	0.000	0.000
187	A	25	HOH	0	-0.022	-0.024	29.174	0.008	0.008	0.000	0.000	0.000	0.000
188	A	26	HOH	0	0.017	0.012	12.814	0.069	0.069	0.000	0.000	0.000	0.000
189	A	27	HOH	0	-0.007	-0.016	16.813	-0.039	-0.039	0.000	0.000	0.000	0.000
190	A	28	HOH	0	-0.016	-0.022	18.306	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	29	HOH	0	0.010	-0.005	16.411	0.035	0.035	0.000	0.000	0.000	0.000
192	A	30	HOH	0	0.006	0.001	34.056	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	31	HOH	0	0.036	0.018	14.555	0.010	0.010	0.000	0.000	0.000	0.000
194	A	32	HOH	0	0.024	0.020	28.050	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	33	HOH	0	0.024	0.008	17.409	-0.030	-0.030	0.000	0.000	0.000	0.000
196	A	34	HOH	0	-0.018	-0.013	35.698	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	35	HOH	0	-0.011	-0.001	20.202	0.002	0.002	0.000	0.000	0.000	0.000
198	A	36	HOH	0	0.011	0.005	36.415	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	37	HOH	0	0.001	-0.001	16.074	0.026	0.026	0.000	0.000	0.000	0.000
200	A	38	HOH	0	-0.017	-0.006	30.501	0.006	0.006	0.000	0.000	0.000	0.000
201	A	39	HOH	0	0.001	0.002	37.139	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	40	HOH	0	-0.015	-0.016	24.837	0.001	0.001	0.000	0.000	0.000	0.000
203	A	41	HOH	0	-0.037	-0.026	30.298	0.008	0.008	0.000	0.000	0.000	0.000
204	A	42	HOH	0	-0.035	-0.022	27.218	0.010	0.010	0.000	0.000	0.000	0.000
205	A	43	HOH	0	-0.054	-0.035	13.894	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	44	HOH	0	-0.026	-0.027	37.606	0.001	0.001	0.000	0.000	0.000	0.000
207	A	45	HOH	0	0.032	0.017	21.935	0.003	0.003	0.000	0.000	0.000	0.000
208	A	46	HOH	0	0.039	0.023	24.239	-0.020	-0.020	0.000	0.000	0.000	0.000
209	A	49	HOH	0	0.030	0.017	35.939	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	50	HOH	0	-0.037	-0.027	14.635	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	52	HOH	0	-0.035	-0.031	21.959	0.016	0.016	0.000	0.000	0.000	0.000
212	A	53	HOH	0	-0.014	-0.019	33.224	0.006	0.006	0.000	0.000	0.000	0.000
213	A	54	HOH	0	-0.023	-0.015	38.616	0.001	0.001	0.000	0.000	0.000	0.000
214	A	55	HOH	0	-0.012	-0.012	24.011	0.003	0.003	0.000	0.000	0.000	0.000
215	A	56	HOH	0	-0.027	-0.021	24.731	0.004	0.004	0.000	0.000	0.000	0.000
216	A	57	HOH	0	0.036	0.022	26.341	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	58	HOH	0	-0.014	-0.027	7.849	0.158	0.158	0.000	0.000	0.000	0.000
218	A	59	HOH	0	0.021	0.016	36.140	0.003	0.003	0.000	0.000	0.000	0.000
219	A	60	HOH	0	-0.023	-0.021	36.496	0.003	0.003	0.000	0.000	0.000	0.000
220	A	61	HOH	0	0.041	0.024	32.582	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	62	HOH	0	0.017	0.009	32.630	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	63	HOH	0	-0.027	-0.018	22.349	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	64	HOH	0	-0.056	-0.034	29.588	0.003	0.003	0.000	0.000	0.000	0.000
224	A	65	HOH	0	0.034	0.021	30.557	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	66	HOH	0	-0.082	-0.064	27.511	0.008	0.008	0.000	0.000	0.000	0.000
226	A	67	HOH	0	0.054	0.036	14.810	-0.046	-0.046	0.000	0.000	0.000	0.000
227	A	68	HOH	0	-0.049	-0.034	36.655	0.004	0.004	0.000	0.000	0.000	0.000
228	A	69	HOH	0	-0.029	-0.009	14.628	0.007	0.007	0.000	0.000	0.000	0.000
229	A	71	HOH	0	0.010	0.017	20.532	-0.021	-0.021	0.000	0.000	0.000	0.000
230	A	73	HOH	0	0.063	0.042	25.543	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	74	HOH	0	0.021	0.021	11.738	0.023	0.023	0.000	0.000	0.000	0.000
232	A	75	HOH	0	0.010	0.016	15.027	0.029	0.029	0.000	0.000	0.000	0.000
233	A	76	HOH	0	0.017	0.009	19.153	0.034	0.034	0.000	0.000	0.000	0.000
234	A	77	HOH	0	0.027	0.020	23.327	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	78	HOH	0	0.024	0.016	5.326	0.325	0.325	0.000	0.000	0.000	0.000
236	A	80	HOH	0	-0.028	-0.026	30.031	0.008	0.008	0.000	0.000	0.000	0.000
237	A	81	HOH	0	0.031	0.014	34.734	0.006	0.006	0.000	0.000	0.000	0.000
238	A	83	HOH	0	0.005	0.002	11.268	-0.103	-0.103	0.000	0.000	0.000	0.000
239	A	85	HOH	0	-0.059	-0.049	39.268	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	86	HOH	0	-0.023	-0.024	12.177	-0.033	-0.033	0.000	0.000	0.000	0.000
241	A	88	HOH	0	-0.021	-0.020	15.690	-0.037	-0.037	0.000	0.000	0.000	0.000
242	A	89	HOH	0	-0.030	-0.019	32.069	0.002	0.002	0.000	0.000	0.000	0.000
243	A	91	HOH	0	-0.059	-0.046	24.551	0.001	0.001	0.000	0.000	0.000	0.000
244	A	92	HOH	0	-0.055	-0.044	16.240	0.022	0.022	0.000	0.000	0.000	0.000
245	A	93	HOH	0	0.031	0.021	2.365	-1.654	-2.131	2.623	-0.906	-1.240	-0.013
246	A	94	HOH	0	-0.005	-0.006	38.489	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	96	HOH	0	0.025	0.017	34.268	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	98	HOH	0	-0.040	-0.036	37.819	0.000	0.000	0.000	0.000	0.000	0.000
249	A	100	HOH	0	-0.028	-0.018	24.022	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	101	HOH	0	-0.015	-0.015	19.058	0.019	0.019	0.000	0.000	0.000	0.000
251	A	102	HOH	0	0.026	0.022	28.632	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	103	HOH	0	-0.008	-0.013	14.203	-0.077	-0.077	0.000	0.000	0.000	0.000
253	A	105	HOH	0	-0.025	-0.050	34.791	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	107	HOH	0	-0.068	-0.034	22.047	0.013	0.013	0.000	0.000	0.000	0.000
255	A	108	HOH	0	0.025	-0.012	15.714	-0.020	-0.020	0.000	0.000	0.000	0.000
256	A	109	HOH	0	-0.058	-0.046	34.524	0.003	0.003	0.000	0.000	0.000	0.000
257	A	110	HOH	0	-0.029	-0.026	26.909	0.007	0.007	0.000	0.000	0.000	0.000
258	A	111	HOH	0	0.029	0.028	38.589	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	113	HOH	0	-0.014	-0.015	36.552	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	115	HOH	0	0.024	0.027	37.342	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	116	HOH	0	0.015	0.008	40.446	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	119	HOH	0	-0.060	-0.046	39.878	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	120	HOH	0	0.029	0.018	21.205	-0.015	-0.015	0.000	0.000	0.000	0.000
264	A	122	HOH	0	-0.012	-0.018	30.532	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	123	HOH	0	0.043	0.026	33.462	0.007	0.007	0.000	0.000	0.000	0.000
266	A	124	HOH	0	-0.039	-0.031	30.947	0.005	0.005	0.000	0.000	0.000	0.000
267	A	127	HOH	0	-0.019	-0.033	14.177	-0.057	-0.057	0.000	0.000	0.000	0.000
268	A	128	HOH	0	-0.011	-0.017	23.055	-0.010	-0.010	0.000	0.000	0.000	0.000
269	A	129	HOH	0	-0.037	-0.028	15.709	-0.044	-0.044	0.000	0.000	0.000	0.000
270	A	131	HOH	0	0.028	0.017	39.094	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	132	HOH	0	0.015	0.007	28.566	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	136	HOH	0	-0.025	-0.028	35.719	0.006	0.006	0.000	0.000	0.000	0.000
273	A	138	HOH	0	0.039	0.023	34.755	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	140	HOH	0	0.024	0.020	30.664	0.001	0.001	0.000	0.000	0.000	0.000
275	A	145	HOH	0	-0.046	-0.046	23.262	-0.016	-0.016	0.000	0.000	0.000	0.000
276	A	146	HOH	0	-0.047	-0.033	22.821	0.011	0.011	0.000	0.000	0.000	0.000
277	A	148	HOH	0	-0.056	-0.025	5.881	0.331	0.331	0.000	0.000	0.000	0.000
278	A	149	HOH	0	0.023	0.022	27.074	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	150	HOH	0	-0.040	-0.027	26.474	0.008	0.008	0.000	0.000	0.000	0.000
280	A	152	HOH	0	0.021	0.013	40.173	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	157	HOH	0	-0.014	0.016	34.181	0.001	0.001	0.000	0.000	0.000	0.000
282	A	162	HOH	0	0.011	0.015	38.122	0.000	0.000	0.000	0.000	0.000	0.000
283	A	164	HOH	0	-0.015	-0.012	38.083	0.000	0.000	0.000	0.000	0.000	0.000
284	A	168	HOH	0	-0.039	-0.024	30.121	0.005	0.005	0.000	0.000	0.000	0.000
285	A	171	HOH	0	-0.003	-0.005	20.483	0.009	0.009	0.000	0.000	0.000	0.000
286	A	178	HOH	0	0.003	-0.008	12.280	0.089	0.089	0.000	0.000	0.000	0.000
287	A	182	HOH	0	-0.009	-0.005	34.747	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	183	HOH	0	-0.031	-0.028	19.191	-0.013	-0.013	0.000	0.000	0.000	0.000
289	A	184	HOH	0	-0.052	-0.050	40.638	0.000	0.000	0.000	0.000	0.000	0.000
290	A	185	HOH	0	-0.003	0.000	18.730	0.016	0.016	0.000	0.000	0.000	0.000
291	A	188	HOH	0	-0.007	-0.014	32.871	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	189	HOH	0	0.002	0.001	23.353	0.002	0.002	0.000	0.000	0.000	0.000
293	A	190	HOH	0	0.037	0.027	33.912	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	191	HOH	0	-0.072	-0.048	40.081	0.002	0.002	0.000	0.000	0.000	0.000
295	A	192	HOH	0	0.011	0.010	26.396	-0.014	-0.014	0.000	0.000	0.000	0.000
296	A	196	HOH	0	-0.048	-0.032	31.434	0.005	0.005	0.000	0.000	0.000	0.000
297	A	197	HOH	0	-0.034	-0.037	35.334	0.000	0.000	0.000	0.000	0.000	0.000
298	A	203	HOH	0	0.034	0.015	17.272	0.029	0.029	0.000	0.000	0.000	0.000
299	A	205	HOH	0	0.000	-0.003	21.372	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	206	HOH	0	0.002	0.009	19.095	0.021	0.021	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:1227:SER)