FMO DATABASE

FMODB ID: 9MQ62

Calculation Name: 1J1V-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1J1V

Chain ID: A

ChEMBL ID:

UniProt ID: P03004

Base Structure: X-ray

Registration Date: 2025-07-08

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	183
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-709483.18167
FMO2-HF: Nuclear repulsion	671855.243502
FMO2-HF: Total energy	-37627.938168
FMO2-MP2: Total energy	-37737.338799

3D Structure Molmil

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:374:VAL)

Summations of interaction energy for fragment #1(A:374:VAL)

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.
-3.215	-0.852	0.134	-0.769	-1.73	0.008

Interaction energy analysis for fragmet #1(A:374:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.126 / q_NPA : 0.001

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].
4	A	375	THR	0	-0.019	0.065	3.843	-0.370	0.041	0.007	-0.186	-0.232	0.001
5	A	376	ILE	0	0.150	-0.075	3.809	-2.069	-0.677	-0.015	-0.873	-0.504	0.006
6	A	376	ILE	0	-0.024	0.123	7.185	0.025	0.025	0.000	0.000	0.000	0.000
7	A	377	ASP	0	0.070	-0.090	6.789	-0.077	-0.077	0.000	0.000	0.000	0.000
8	A	377	ASP	-1	-0.959	-0.839	8.183	0.172	0.172	0.000	0.000	0.000	0.000
9	A	378	ASN	0	0.111	-0.090	4.864	-0.032	0.013	-0.002	-0.004	-0.039	0.000
10	A	378	ASN	0	-0.109	0.079	4.131	-0.207	-0.115	-0.001	-0.019	-0.073	0.000
11	A	379	ILE	0	0.144	-0.095	5.897	0.332	0.332	0.000	0.000	0.000	0.000
12	A	379	ILE	0	-0.118	0.115	3.985	0.029	0.124	0.000	-0.031	-0.065	0.000
13	A	380	GLN	0	0.064	-0.119	6.861	0.230	0.230	0.000	0.000	0.000	0.000
14	A	380	GLN	0	-0.153	0.068	9.980	0.154	0.154	0.000	0.000	0.000	0.000
15	A	381	LYS	0	0.069	-0.102	9.770	0.033	0.033	0.000	0.000	0.000	0.000
16	A	381	LYS	1	0.832	1.059	9.853	-0.269	-0.269	0.000	0.000	0.000	0.000
17	A	382	THR	0	0.056	-0.069	9.299	0.149	0.149	0.000	0.000	0.000	0.000
18	A	382	THR	0	-0.020	0.079	7.882	0.052	0.052	0.000	0.000	0.000	0.000
19	A	383	VAL	0	0.063	-0.082	10.405	0.104	0.104	0.000	0.000	0.000	0.000
20	A	383	VAL	0	-0.071	0.085	9.760	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	384	ALA	0	0.099	-0.104	12.107	0.047	0.047	0.000	0.000	0.000	0.000
22	A	384	ALA	0	-0.116	0.090	14.460	0.012	0.012	0.000	0.000	0.000	0.000
23	A	385	GLU	0	0.101	-0.133	14.152	0.027	0.027	0.000	0.000	0.000	0.000
24	A	385	GLU	-1	-1.030	-0.830	14.194	-0.067	-0.067	0.000	0.000	0.000	0.000
25	A	386	TYR	0	0.087	-0.118	14.370	0.081	0.081	0.000	0.000	0.000	0.000
26	A	386	TYR	0	-0.119	0.079	13.696	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	387	TYR	0	-0.033	-0.093	15.686	0.039	0.039	0.000	0.000	0.000	0.000
28	A	387	TYR	0	-0.132	0.038	14.566	-0.049	-0.049	0.000	0.000	0.000	0.000
29	A	388	LYS	0	0.046	-0.112	18.153	0.019	0.019	0.000	0.000	0.000	0.000
30	A	388	LYS	1	0.851	1.072	18.656	0.188	0.188	0.000	0.000	0.000	0.000
31	A	389	ILE	0	0.036	-0.079	18.588	0.038	0.038	0.000	0.000	0.000	0.000
32	A	389	ILE	0	-0.116	0.049	17.221	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	390	LYS	0	0.145	-0.084	18.495	0.005	0.005	0.000	0.000	0.000	0.000
34	A	390	LYS	1	0.847	1.054	20.051	0.128	0.128	0.000	0.000	0.000	0.000
35	A	391	VAL	0	0.155	-0.078	15.570	-0.054	-0.054	0.000	0.000	0.000	0.000
36	A	391	VAL	0	-0.004	0.142	13.742	0.011	0.011	0.000	0.000	0.000	0.000
37	A	392	ALA	0	0.091	-0.094	16.334	-0.056	-0.056	0.000	0.000	0.000	0.000
38	A	392	ALA	0	-0.058	0.107	20.538	0.009	0.009	0.000	0.000	0.000	0.000
39	A	393	ASP	0	0.008	-0.157	19.470	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	393	ASP	-1	-0.912	-0.805	19.398	-0.244	-0.244	0.000	0.000	0.000	0.000
41	A	394	LEU	0	0.041	-0.140	15.574	0.015	0.015	0.000	0.000	0.000	0.000
42	A	394	LEU	0	-0.028	0.168	13.061	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	395	LEU	0	0.059	-0.127	17.026	-0.067	-0.067	0.000	0.000	0.000	0.000
44	A	395	LEU	0	-0.048	0.152	15.370	0.010	0.010	0.000	0.000	0.000	0.000
45	A	396	SER	0	0.086	-0.053	18.440	0.014	0.014	0.000	0.000	0.000	0.000
46	A	396	SER	0	-0.027	0.078	21.956	0.002	0.002	0.000	0.000	0.000	0.000
47	A	397	LYS	0	0.068	-0.087	21.462	-0.046	-0.046	0.000	0.000	0.000	0.000
48	A	397	LYS	1	0.936	1.105	24.475	0.204	0.204	0.000	0.000	0.000	0.000
49	A	398	ARG	0	0.118	-0.097	23.970	0.000	0.000	0.000	0.000	0.000	0.000
50	A	398	ARG	1	0.857	1.101	24.059	0.223	0.223	0.000	0.000	0.000	0.000
51	A	399	ARG	0	0.061	-0.120	23.378	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	399	ARG	1	0.930	1.114	24.766	0.269	0.269	0.000	0.000	0.000	0.000
53	A	400	SER	0	0.094	-0.070	25.078	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	400	SER	0	-0.014	0.088	25.798	0.007	0.007	0.000	0.000	0.000	0.000
55	A	401	ARG	0	0.101	-0.058	23.784	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	401	ARG	1	0.913	1.087	23.927	0.311	0.311	0.000	0.000	0.000	0.000
57	A	402	SER	0	0.078	-0.070	22.471	-0.039	-0.039	0.000	0.000	0.000	0.000
58	A	402	SER	0	-0.007	0.084	24.354	0.009	0.009	0.000	0.000	0.000	0.000
59	A	403	VAL	0	0.044	-0.101	20.365	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	403	VAL	0	-0.069	0.098	20.680	0.011	0.011	0.000	0.000	0.000	0.000
61	A	404	ALA	0	0.173	-0.082	19.123	-0.055	-0.055	0.000	0.000	0.000	0.000
62	A	404	ALA	0	-0.092	0.097	21.649	0.007	0.007	0.000	0.000	0.000	0.000
63	A	405	ARG	0	-0.041	-0.121	18.920	-0.057	-0.057	0.000	0.000	0.000	0.000
64	A	405	ARG	1	0.927	1.070	19.688	0.447	0.447	0.000	0.000	0.000	0.000
65	A	406	PRO	0	0.046	-0.039	16.243	-0.071	-0.071	0.000	0.000	0.000	0.000
66	A	407	ARG	0	0.146	0.027	14.595	-0.138	-0.138	0.000	0.000	0.000	0.000
67	A	407	ARG	1	0.657	0.962	16.185	0.469	0.469	0.000	0.000	0.000	0.000
68	A	408	GLN	0	0.081	-0.092	14.339	-0.131	-0.131	0.000	0.000	0.000	0.000
69	A	408	GLN	0	-0.117	0.064	17.204	0.030	0.030	0.000	0.000	0.000	0.000
70	A	409	MET	0	0.153	-0.067	13.744	-0.101	-0.101	0.000	0.000	0.000	0.000
71	A	409	MET	0	-0.097	0.112	12.346	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	410	ALA	0	0.117	-0.104	10.345	-0.258	-0.258	0.000	0.000	0.000	0.000
73	A	410	ALA	0	-0.078	0.096	10.879	0.041	0.041	0.000	0.000	0.000	0.000
74	A	411	MET	0	0.038	-0.090	9.641	-0.450	-0.450	0.000	0.000	0.000	0.000
75	A	411	MET	0	-0.145	0.049	13.218	0.102	0.102	0.000	0.000	0.000	0.000
76	A	412	ALA	0	0.172	-0.082	11.230	-0.130	-0.130	0.000	0.000	0.000	0.000
77	A	412	ALA	0	-0.076	0.104	12.671	0.042	0.042	0.000	0.000	0.000	0.000
78	A	413	LEU	0	0.058	-0.121	8.167	0.015	0.015	0.000	0.000	0.000	0.000
79	A	413	LEU	0	-0.072	0.112	7.118	-0.032	-0.032	0.000	0.000	0.000	0.000
80	A	414	ALA	0	0.124	-0.081	6.388	-1.092	-1.092	0.000	0.000	0.000	0.000
81	A	414	ALA	0	-0.099	0.083	8.361	0.142	0.142	0.000	0.000	0.000	0.000
82	A	415	LYS	0	0.019	-0.078	7.095	-0.597	-0.597	0.000	0.000	0.000	0.000
83	A	415	LYS	1	0.897	1.061	11.091	1.272	1.272	0.000	0.000	0.000	0.000
84	A	416	GLU	0	0.083	-0.104	8.803	0.099	0.099	0.000	0.000	0.000	0.000
85	A	416	GLU	-1	-1.030	-0.878	8.744	-1.422	-1.422	0.000	0.000	0.000	0.000
86	A	417	LEU	0	0.024	-0.109	4.243	0.916	0.987	0.000	0.009	-0.080	0.000
87	A	417	LEU	0	-0.112	0.094	3.167	-0.127	-0.307	0.148	0.230	-0.197	0.001
88	A	418	THR	0	0.012	-0.092	4.115	-2.298	-2.173	0.005	-0.067	-0.063	0.000
89	A	418	THR	0	-0.081	0.007	3.393	0.835	0.746	-0.002	0.215	-0.124	0.000
90	A	419	ASN	0	0.093	-0.045	5.219	0.406	0.498	-0.002	-0.004	-0.086	0.000
91	A	419	ASN	0	-0.107	0.064	6.006	0.026	0.026	0.000	0.000	0.000	0.000
92	A	420	HIS	0	0.092	-0.071	7.755	0.490	0.490	0.000	0.000	0.000	0.000
93	A	420	HIS	0	-0.112	0.067	6.681	-0.066	-0.066	0.000	0.000	0.000	0.000
94	A	421	SER	0	0.005	-0.094	9.553	-0.147	-0.147	0.000	0.000	0.000	0.000
95	A	421	SER	0	-0.008	0.074	13.957	0.041	0.041	0.000	0.000	0.000	0.000
96	A	422	LEU	0	0.063	-0.097	13.058	-0.121	-0.121	0.000	0.000	0.000	0.000
97	A	422	LEU	0	-0.094	0.081	14.359	0.011	0.011	0.000	0.000	0.000	0.000
98	A	423	PRO	0	0.012	-0.105	15.254	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	424	GLU	0	0.152	0.037	13.057	0.053	0.053	0.000	0.000	0.000	0.000
100	A	424	GLU	-1	-0.894	-0.803	11.966	-0.590	-0.590	0.000	0.000	0.000	0.000
101	A	425	ILE	0	0.093	-0.094	11.767	0.038	0.038	0.000	0.000	0.000	0.000
102	A	425	ILE	0	-0.110	0.096	10.063	0.008	0.008	0.000	0.000	0.000	0.000
103	A	426	GLY	0	-0.003	-0.112	12.533	0.024	0.024	0.000	0.000	0.000	0.000
104	A	427	ASP	0	0.110	-0.029	16.092	0.012	0.012	0.000	0.000	0.000	0.000
105	A	427	ASP	-1	-0.965	-0.819	15.939	-0.355	-0.355	0.000	0.000	0.000	0.000
106	A	428	ALA	0	0.063	-0.098	12.520	0.128	0.128	0.000	0.000	0.000	0.000
107	A	428	ALA	0	-0.068	0.114	11.927	-0.046	-0.046	0.000	0.000	0.000	0.000
108	A	429	PHE	0	-0.035	-0.110	13.990	0.015	0.015	0.000	0.000	0.000	0.000
109	A	429	PHE	0	-0.135	0.076	10.365	0.015	0.015	0.000	0.000	0.000	0.000
110	A	430	GLY	0	0.047	-0.101	15.544	0.026	0.026	0.000	0.000	0.000	0.000
111	A	431	GLY	0	-0.019	0.008	18.328	0.039	0.039	0.000	0.000	0.000	0.000
112	A	432	ARG	0	0.045	-0.006	18.613	0.047	0.047	0.000	0.000	0.000	0.000
113	A	432	ARG	1	0.645	0.913	17.863	0.440	0.440	0.000	0.000	0.000	0.000
114	A	433	ASP	0	0.197	-0.047	19.403	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	433	ASP	-1	-0.902	-0.805	22.507	-0.349	-0.349	0.000	0.000	0.000	0.000
116	A	434	HIS	0	0.477	-0.403	18.182	-0.047	-0.047	0.000	0.000	0.000	0.000
117	A	434	HIS	0	-0.233	0.422	18.251	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	435	THR	0	-0.171	-0.111	18.775	-0.084	-0.084	0.000	0.000	0.000	0.000
119	A	435	THR	0	-0.052	0.063	22.977	0.007	0.007	0.000	0.000	0.000	0.000
120	A	436	THR	0	0.038	-0.090	20.422	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	436	THR	0	-0.042	0.068	19.207	0.019	0.019	0.000	0.000	0.000	0.000
122	A	437	VAL	0	0.032	-0.109	15.823	0.007	0.007	0.000	0.000	0.000	0.000
123	A	437	VAL	0	-0.040	0.125	13.859	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	438	LEU	0	0.111	-0.094	16.529	-0.094	-0.094	0.000	0.000	0.000	0.000
125	A	438	LEU	0	-0.089	0.113	18.295	0.010	0.010	0.000	0.000	0.000	0.000
126	A	439	HIS	0	0.070	-0.085	18.295	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	439	HIS	0	-0.128	0.058	20.981	0.009	0.009	0.000	0.000	0.000	0.000
128	A	440	ALA	0	0.043	-0.107	16.692	0.051	0.051	0.000	0.000	0.000	0.000
129	A	440	ALA	0	-0.081	0.093	15.977	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	441	CYS	0	0.070	-0.114	15.209	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	441	CYS	0	-0.116	0.107	14.220	-0.056	-0.056	0.000	0.000	0.000	0.000
132	A	442	ARG	0	0.197	-0.014	16.030	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	442	ARG	1	0.861	1.057	19.612	0.504	0.504	0.000	0.000	0.000	0.000
134	A	443	LYS	0	0.123	-0.074	19.561	0.035	0.035	0.000	0.000	0.000	0.000
135	A	443	LYS	1	0.728	1.005	19.822	0.426	0.426	0.000	0.000	0.000	0.000
136	A	444	ILE	0	0.015	-0.124	16.224	0.090	0.090	0.000	0.000	0.000	0.000
137	A	444	ILE	0	-0.040	0.107	14.488	0.000	0.000	0.000	0.000	0.000	0.000
138	A	445	GLU	0	0.034	-0.142	17.732	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	445	GLU	-1	-0.960	-0.844	17.029	-0.683	-0.683	0.000	0.000	0.000	0.000
140	A	446	GLN	0	0.199	-0.038	18.567	0.022	0.022	0.000	0.000	0.000	0.000
141	A	446	GLN	0	-0.160	0.056	22.435	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	447	LEU	0	0.056	-0.091	21.006	0.042	0.042	0.000	0.000	0.000	0.000
143	A	447	LEU	0	-0.133	0.041	19.960	0.006	0.006	0.000	0.000	0.000	0.000
144	A	448	ARG	0	0.073	-0.091	18.633	0.048	0.048	0.000	0.000	0.000	0.000
145	A	448	ARG	1	0.833	1.071	15.424	0.753	0.753	0.000	0.000	0.000	0.000
146	A	449	GLU	0	0.019	-0.183	19.822	0.009	0.009	0.000	0.000	0.000	0.000
147	A	449	GLU	-1	-0.974	-0.820	22.137	-0.407	-0.407	0.000	0.000	0.000	0.000
148	A	450	GLU	0	0.039	-0.105	23.143	0.031	0.031	0.000	0.000	0.000	0.000
149	A	450	GLU	-1	-0.978	-0.820	25.117	-0.348	-0.348	0.000	0.000	0.000	0.000
150	A	451	SER	0	0.001	-0.077	23.294	0.037	0.037	0.000	0.000	0.000	0.000
151	A	451	SER	0	-0.056	0.055	22.967	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	452	HIS	0	0.122	-0.084	21.980	-0.051	-0.051	0.000	0.000	0.000	0.000
153	A	452	HIS	0	-0.042	0.108	24.197	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	453	ASP	0	0.235	-0.068	21.432	-0.028	-0.028	0.000	0.000	0.000	0.000
155	A	453	ASP	-1	-1.013	-0.841	22.041	-0.312	-0.312	0.000	0.000	0.000	0.000
156	A	454	ILE	0	0.070	-0.098	18.703	-0.030	-0.030	0.000	0.000	0.000	0.000
157	A	454	ILE	0	-0.127	0.069	17.850	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	455	LYS	0	0.082	-0.107	17.211	-0.107	-0.107	0.000	0.000	0.000	0.000
159	A	455	LYS	1	0.832	1.067	18.881	0.438	0.438	0.000	0.000	0.000	0.000
160	A	456	GLU	0	0.021	-0.173	17.083	-0.084	-0.084	0.000	0.000	0.000	0.000
161	A	456	GLU	-1	-1.022	-0.810	19.142	-0.337	-0.337	0.000	0.000	0.000	0.000
162	A	457	ASP	0	0.133	-0.103	15.914	-0.030	-0.030	0.000	0.000	0.000	0.000
163	A	457	ASP	-1	-0.881	-0.782	15.581	-0.526	-0.526	0.000	0.000	0.000	0.000
164	A	458	PHE	0	0.065	-0.099	12.863	-0.114	-0.114	0.000	0.000	0.000	0.000
165	A	458	PHE	0	-0.101	0.078	11.748	0.006	0.006	0.000	0.000	0.000	0.000
166	A	459	SER	0	0.046	-0.052	11.824	-0.230	-0.230	0.000	0.000	0.000	0.000
167	A	459	SER	0	-0.043	0.058	15.275	0.002	0.002	0.000	0.000	0.000	0.000
168	A	460	ASN	0	0.084	-0.092	12.481	-0.076	-0.076	0.000	0.000	0.000	0.000
169	A	460	ASN	0	-0.101	0.072	14.708	0.027	0.027	0.000	0.000	0.000	0.000
170	A	461	LEU	0	0.065	-0.087	10.613	0.128	0.128	0.000	0.000	0.000	0.000
171	A	461	LEU	0	-0.062	0.094	9.648	-0.046	-0.046	0.000	0.000	0.000	0.000
172	A	462	ILE	0	0.129	-0.097	7.689	-0.216	-0.216	0.000	0.000	0.000	0.000
173	A	462	ILE	0	-0.094	0.117	7.918	-0.032	-0.032	0.000	0.000	0.000	0.000
174	A	463	ARG	0	0.090	-0.110	8.118	-0.132	-0.132	0.000	0.000	0.000	0.000
175	A	463	ARG	1	0.853	1.078	12.269	0.326	0.326	0.000	0.000	0.000	0.000
176	A	464	THR	0	0.001	-0.088	9.792	0.171	0.171	0.000	0.000	0.000	0.000
177	A	464	THR	0	-0.037	0.051	9.101	0.062	0.062	0.000	0.000	0.000	0.000
178	A	465	LEU	0	-0.012	-0.107	5.326	0.825	0.858	-0.002	-0.002	-0.029	0.000
179	A	465	LEU	0	-0.071	0.101	4.238	-0.340	-0.273	0.000	-0.018	-0.049	0.000
180	A	466	SER	0	-0.041	-0.100	4.623	0.044	0.253	-0.002	-0.019	-0.189	0.000
181	A	466	SER	0	-0.049	0.071	6.389	0.069	0.069	0.000	0.000	0.000	0.000
182	A	467	SER	0	-0.118	-0.164	6.367	0.381	0.381	0.000	0.000	0.000	0.000
183	A	467	SER	0	0.039	0.053	8.902	0.019	0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:374:VAL)