FMO DATABASE

FMODB ID: VK6M1

Calculation Name: 3F3H-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F3H

Chain ID: A

ChEMBL ID:

UniProt ID: P14945

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	208
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-824923.814713
FMO2-HF: Nuclear repulsion	782436.983307
FMO2-HF: Total energy	-42486.831406
FMO2-MP2: Total energy	-42613.827883

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
2.98	5.826	0.23	-0.999	-2.074	0.003

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.095 / q_NPA : 0.043

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	3	ASP	-1	-0.952	-0.807	4.733	-2.291	-1.894	-0.001	-0.112	-0.283	0.000
5	A	4	THR	0	-0.009	-0.072	3.345	-0.101	1.356	-0.005	-0.659	-0.793	0.004
6	A	4	THR	0	-0.030	0.051	3.792	-0.150	-0.083	0.005	0.020	-0.091	0.000
7	A	5	ALA	0	0.125	-0.072	3.283	1.664	1.714	0.007	0.175	-0.232	-0.001
8	A	5	ALA	0	-0.095	0.091	2.539	0.235	0.607	0.225	-0.255	-0.341	0.000
9	A	6	LEU	0	0.009	-0.133	3.923	1.313	1.524	-0.002	-0.055	-0.154	0.000
10	A	6	LEU	0	-0.053	0.117	3.552	-0.072	0.220	0.001	-0.113	-0.180	0.000
11	A	7	ILE	0	0.086	-0.079	5.715	0.794	0.794	0.000	0.000	0.000	0.000
12	A	7	ILE	0	-0.069	0.097	7.272	0.043	0.043	0.000	0.000	0.000	0.000
13	A	8	PHE	0	0.066	-0.096	7.978	0.437	0.437	0.000	0.000	0.000	0.000
14	A	8	PHE	0	-0.075	0.087	7.975	0.012	0.012	0.000	0.000	0.000	0.000
15	A	9	ARG	0	0.142	-0.067	8.161	0.323	0.323	0.000	0.000	0.000	0.000
16	A	9	ARG	1	0.861	1.065	7.978	0.499	0.499	0.000	0.000	0.000	0.000
17	A	10	LEU	0	0.141	-0.097	9.615	0.226	0.226	0.000	0.000	0.000	0.000
18	A	10	LEU	0	-0.085	0.108	10.665	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	11	ALA	0	0.074	-0.112	11.669	0.166	0.166	0.000	0.000	0.000	0.000
20	A	11	ALA	0	-0.088	0.112	12.870	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	12	TRP	0	0.015	-0.113	12.952	0.107	0.107	0.000	0.000	0.000	0.000
22	A	12	TRP	0	-0.057	0.098	13.256	0.006	0.006	0.000	0.000	0.000	0.000
23	A	13	ASP	0	0.089	-0.101	14.065	0.086	0.086	0.000	0.000	0.000	0.000
24	A	13	ASP	-1	-1.023	-0.853	13.708	-0.479	-0.479	0.000	0.000	0.000	0.000
25	A	14	VAL	0	0.002	-0.113	15.643	0.070	0.070	0.000	0.000	0.000	0.000
26	A	14	VAL	0	-0.029	0.112	15.281	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	15	LYS	0	0.056	-0.092	16.883	0.033	0.033	0.000	0.000	0.000	0.000
28	A	15	LYS	1	0.745	1.009	17.880	0.395	0.395	0.000	0.000	0.000	0.000
29	A	16	LYS	0	0.141	-0.096	18.233	-0.041	-0.041	0.000	0.000	0.000	0.000
30	A	16	LYS	1	0.805	1.045	21.169	0.305	0.305	0.000	0.000	0.000	0.000
31	A	17	LEU	0	0.073	-0.130	17.382	0.050	0.050	0.000	0.000	0.000	0.000
32	A	17	LEU	0	-0.047	0.139	15.225	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	18	SER	0	0.046	-0.094	18.126	-0.048	-0.048	0.000	0.000	0.000	0.000
34	A	18	SER	0	-0.081	0.063	20.369	0.023	0.023	0.000	0.000	0.000	0.000
35	A	19	PHE	0	-0.032	-0.078	17.962	0.045	0.045	0.000	0.000	0.000	0.000
36	A	19	PHE	0	-0.046	0.078	12.836	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	20	ASP	0	0.140	-0.135	17.994	-0.056	-0.056	0.000	0.000	0.000	0.000
38	A	20	ASP	-1	-0.914	-0.767	19.156	-0.351	-0.351	0.000	0.000	0.000	0.000
39	A	21	TYR	0	0.022	-0.092	17.393	0.046	0.046	0.000	0.000	0.000	0.000
40	A	21	TYR	0	-0.040	0.116	16.763	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	22	THR	0	0.073	-0.112	18.131	0.011	0.011	0.000	0.000	0.000	0.000
42	A	22	THR	0	-0.056	0.062	18.394	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	23	PRO	0	-0.014	-0.093	18.067	0.024	0.024	0.000	0.000	0.000	0.000
44	A	24	ASN	0	0.064	0.000	21.376	0.005	0.005	0.000	0.000	0.000	0.000
45	A	24	ASN	0	-0.138	0.082	23.143	0.015	0.015	0.000	0.000	0.000	0.000
46	A	25	TRP	0	0.067	-0.108	24.810	0.002	0.002	0.000	0.000	0.000	0.000
47	A	25	TRP	0	-0.053	0.101	21.841	0.005	0.005	0.000	0.000	0.000	0.000
48	A	26	GLY	0	0.002	-0.090	26.893	0.001	0.001	0.000	0.000	0.000	0.000
49	A	27	ARG	0	0.031	-0.018	30.633	0.003	0.003	0.000	0.000	0.000	0.000
50	A	27	ARG	1	0.739	0.994	28.661	0.060	0.060	0.000	0.000	0.000	0.000
51	A	28	GLY	0	0.050	-0.078	33.027	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	29	ASN	0	0.055	-0.007	36.411	0.000	0.000	0.000	0.000	0.000	0.000
53	A	29	ASN	0	-0.164	0.069	40.493	0.003	0.003	0.000	0.000	0.000	0.000
54	A	30	PRO	0	0.068	-0.085	39.672	0.002	0.002	0.000	0.000	0.000	0.000
55	A	31	ASN	0	0.124	0.058	36.153	0.000	0.000	0.000	0.000	0.000	0.000
56	A	31	ASN	0	-0.072	0.062	35.220	0.003	0.003	0.000	0.000	0.000	0.000
57	A	32	ASN	0	0.124	-0.049	34.125	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	32	ASN	0	-0.078	0.071	35.149	0.000	0.000	0.000	0.000	0.000	0.000
59	A	33	PHE	0	0.047	-0.104	33.809	0.003	0.003	0.000	0.000	0.000	0.000
60	A	33	PHE	0	-0.086	0.103	35.604	0.002	0.002	0.000	0.000	0.000	0.000
61	A	34	ILE	0	0.124	-0.090	30.185	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	34	ILE	0	-0.100	0.100	27.884	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	35	ASP	0	0.124	-0.125	31.635	0.004	0.004	0.000	0.000	0.000	0.000
64	A	35	ASP	-1	-0.953	-0.832	33.844	-0.058	-0.058	0.000	0.000	0.000	0.000
65	A	36	THR	0	-0.066	-0.088	30.353	0.002	0.002	0.000	0.000	0.000	0.000
66	A	36	THR	0	-0.025	0.040	30.549	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	37	VAL	0	0.066	-0.062	25.643	0.006	0.006	0.000	0.000	0.000	0.000
68	A	37	VAL	0	-0.035	0.100	23.640	0.000	0.000	0.000	0.000	0.000	0.000
69	A	38	THR	0	0.014	-0.081	26.018	0.002	0.002	0.000	0.000	0.000	0.000
70	A	38	THR	0	-0.006	0.067	26.774	0.004	0.004	0.000	0.000	0.000	0.000
71	A	39	PHE	0	0.058	-0.086	22.564	0.000	0.000	0.000	0.000	0.000	0.000
72	A	39	PHE	0	-0.095	0.097	20.475	0.000	0.000	0.000	0.000	0.000	0.000
73	A	40	PRO	0	0.048	-0.090	21.584	0.012	0.012	0.000	0.000	0.000	0.000
74	A	41	LYS	0	0.167	0.052	22.411	0.018	0.018	0.000	0.000	0.000	0.000
75	A	41	LYS	1	0.777	1.034	21.721	0.309	0.309	0.000	0.000	0.000	0.000
76	A	42	VAL	0	0.053	-0.087	21.262	-0.049	-0.049	0.000	0.000	0.000	0.000
77	A	42	VAL	0	-0.060	0.107	22.348	0.002	0.002	0.000	0.000	0.000	0.000
78	A	43	LEU	0	0.084	-0.131	21.367	0.001	0.001	0.000	0.000	0.000	0.000
79	A	43	LEU	0	-0.095	0.108	18.057	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	44	THR	0	0.021	-0.073	22.389	0.017	0.017	0.000	0.000	0.000	0.000
81	A	44	THR	0	-0.041	0.061	25.786	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	45	ASP	0	0.018	-0.095	23.953	0.023	0.023	0.000	0.000	0.000	0.000
83	A	45	ASP	-1	-0.864	-0.811	22.191	-0.289	-0.289	0.000	0.000	0.000	0.000
84	A	46	LYS	0	0.008	-0.110	25.017	0.013	0.013	0.000	0.000	0.000	0.000
85	A	46	LYS	1	0.857	1.055	21.363	0.224	0.224	0.000	0.000	0.000	0.000
86	A	47	ALA	0	0.131	-0.076	26.164	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	47	ALA	0	-0.100	0.102	29.830	0.003	0.003	0.000	0.000	0.000	0.000
88	A	48	TYR	0	0.045	-0.130	24.670	0.018	0.018	0.000	0.000	0.000	0.000
89	A	48	TYR	0	-0.152	0.047	21.312	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	49	THR	0	-0.012	-0.071	25.896	0.002	0.002	0.000	0.000	0.000	0.000
91	A	49	THR	0	-0.035	0.068	27.458	0.005	0.005	0.000	0.000	0.000	0.000
92	A	50	TYR	0	0.102	-0.089	25.130	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	50	TYR	0	-0.100	0.079	22.913	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	51	ARG	0	0.213	-0.067	24.895	0.012	0.012	0.000	0.000	0.000	0.000
95	A	51	ARG	1	0.729	0.995	22.299	0.060	0.060	0.000	0.000	0.000	0.000
96	A	52	VAL	0	0.039	-0.090	25.044	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	52	VAL	0	-0.077	0.098	26.987	0.000	0.000	0.000	0.000	0.000	0.000
98	A	53	ALA	0	0.121	-0.100	26.086	0.007	0.007	0.000	0.000	0.000	0.000
99	A	53	ALA	0	-0.091	0.108	25.199	0.002	0.002	0.000	0.000	0.000	0.000
100	A	54	VAL	0	0.053	-0.107	26.654	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	54	VAL	0	-0.062	0.117	29.167	0.000	0.000	0.000	0.000	0.000	0.000
102	A	55	SER	0	-0.047	-0.116	27.864	0.005	0.005	0.000	0.000	0.000	0.000
103	A	55	SER	0	-0.066	0.051	29.953	0.000	0.000	0.000	0.000	0.000	0.000
104	A	56	GLY	0	0.051	-0.093	26.820	0.007	0.007	0.000	0.000	0.000	0.000
105	A	57	ARG	0	0.013	-0.023	27.840	0.004	0.004	0.000	0.000	0.000	0.000
106	A	57	ARG	1	0.906	1.088	31.694	0.000	0.000	0.000	0.000	0.000	0.000
107	A	58	ASN	0	0.157	-0.050	28.694	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	58	ASN	0	-0.081	0.076	28.439	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	59	LEU	0	-0.023	-0.131	29.559	0.006	0.006	0.000	0.000	0.000	0.000
110	A	59	LEU	0	-0.054	0.115	30.863	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	60	GLY	0	0.010	-0.099	29.939	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	61	VAL	0	0.111	-0.028	29.061	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	61	VAL	0	-0.041	0.141	27.655	0.001	0.001	0.000	0.000	0.000	0.000
114	A	62	LYS	0	-0.023	-0.141	29.820	0.007	0.007	0.000	0.000	0.000	0.000
115	A	62	LYS	1	0.905	1.100	31.857	0.065	0.065	0.000	0.000	0.000	0.000
116	A	63	PRO	0	0.024	-0.086	30.005	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	64	SER	0	0.073	0.044	29.791	0.010	0.010	0.000	0.000	0.000	0.000
118	A	64	SER	0	-0.073	0.054	29.077	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	65	TYR	0	0.034	-0.111	31.125	0.003	0.003	0.000	0.000	0.000	0.000
120	A	65	TYR	0	-0.074	0.111	32.676	0.001	0.001	0.000	0.000	0.000	0.000
121	A	66	ALA	0	0.126	-0.080	31.208	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	66	ALA	0	-0.060	0.101	33.638	0.001	0.001	0.000	0.000	0.000	0.000
123	A	67	VAL	0	0.036	-0.103	29.425	0.004	0.004	0.000	0.000	0.000	0.000
124	A	67	VAL	0	-0.073	0.086	27.852	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	68	GLU	0	0.048	-0.115	30.288	0.008	0.008	0.000	0.000	0.000	0.000
126	A	68	GLU	-1	-1.027	-0.854	30.991	-0.124	-0.124	0.000	0.000	0.000	0.000
127	A	69	SER	0	0.067	-0.058	31.183	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	69	SER	0	-0.075	0.036	34.699	0.001	0.001	0.000	0.000	0.000	0.000
129	A	70	ASP	0	-0.028	-0.139	30.662	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	70	ASP	-1	-0.856	-0.767	30.020	-0.168	-0.168	0.000	0.000	0.000	0.000
131	A	71	GLY	0	-0.057	-0.125	27.328	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	72	SER	0	0.049	0.029	26.188	-0.021	-0.021	0.000	0.000	0.000	0.000
133	A	72	SER	0	-0.065	0.033	27.244	0.006	0.006	0.000	0.000	0.000	0.000
134	A	73	GLN	0	0.136	-0.102	26.464	0.012	0.012	0.000	0.000	0.000	0.000
135	A	73	GLN	0	-0.069	0.127	26.118	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	74	LYS	0	0.102	-0.079	26.641	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	74	LYS	1	0.847	1.063	29.791	0.110	0.110	0.000	0.000	0.000	0.000
138	A	75	VAL	0	0.077	-0.122	27.829	0.004	0.004	0.000	0.000	0.000	0.000
139	A	75	VAL	0	-0.050	0.128	26.098	0.000	0.000	0.000	0.000	0.000	0.000
140	A	76	ASN	0	0.106	-0.083	29.044	0.000	0.000	0.000	0.000	0.000	0.000
141	A	76	ASN	0	-0.100	0.072	33.390	0.002	0.002	0.000	0.000	0.000	0.000
142	A	77	PHE	0	0.113	-0.104	31.503	0.002	0.002	0.000	0.000	0.000	0.000
143	A	77	PHE	0	-0.063	0.106	26.322	0.000	0.000	0.000	0.000	0.000	0.000
144	A	78	LEU	0	0.097	-0.094	32.123	0.006	0.006	0.000	0.000	0.000	0.000
145	A	78	LEU	0	-0.107	0.120	35.130	0.000	0.000	0.000	0.000	0.000	0.000
146	A	79	GLU	0	0.064	-0.132	35.167	0.007	0.007	0.000	0.000	0.000	0.000
147	A	79	GLU	-1	-0.957	-0.839	34.360	-0.080	-0.080	0.000	0.000	0.000	0.000
148	A	80	TYR	0	0.037	-0.104	32.628	0.003	0.003	0.000	0.000	0.000	0.000
149	A	80	TYR	0	-0.157	0.052	29.213	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	81	ASN	0	0.036	-0.069	34.137	0.005	0.005	0.000	0.000	0.000	0.000
151	A	81	ASN	0	-0.134	0.051	33.892	0.003	0.003	0.000	0.000	0.000	0.000
152	A	82	SER	0	-0.018	-0.119	35.711	0.001	0.001	0.000	0.000	0.000	0.000
153	A	82	SER	0	-0.030	0.079	38.749	0.002	0.002	0.000	0.000	0.000	0.000
154	A	83	GLY	0	0.037	-0.085	38.420	0.003	0.003	0.000	0.000	0.000	0.000
155	A	84	TYR	0	0.002	-0.044	38.311	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	84	TYR	0	-0.077	0.119	38.749	0.001	0.001	0.000	0.000	0.000	0.000
157	A	85	GLY	0	0.102	-0.058	34.710	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	86	ILE	0	0.007	-0.053	31.907	0.006	0.006	0.000	0.000	0.000	0.000
159	A	86	ILE	0	-0.070	0.115	30.586	0.001	0.001	0.000	0.000	0.000	0.000
160	A	87	ALA	0	0.176	-0.056	32.636	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	87	ALA	0	-0.103	0.096	34.556	0.001	0.001	0.000	0.000	0.000	0.000
162	A	88	ASP	0	0.072	-0.090	30.262	0.003	0.003	0.000	0.000	0.000	0.000
163	A	88	ASP	-1	-0.865	-0.809	29.779	-0.035	-0.035	0.000	0.000	0.000	0.000
164	A	89	THR	0	0.075	-0.058	29.470	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	89	THR	0	-0.055	0.049	32.340	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	90	ASN	0	0.015	-0.071	29.787	0.008	0.008	0.000	0.000	0.000	0.000
167	A	90	ASN	0	-0.097	0.064	29.866	0.005	0.005	0.000	0.000	0.000	0.000
168	A	91	THR	0	0.110	-0.069	25.471	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	91	THR	0	-0.078	0.077	23.515	0.005	0.005	0.000	0.000	0.000	0.000
170	A	92	ILE	0	0.035	-0.101	25.023	0.006	0.006	0.000	0.000	0.000	0.000
171	A	92	ILE	0	-0.053	0.099	25.747	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	93	GLN	0	0.081	-0.101	22.315	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	93	GLN	0	-0.121	0.075	20.255	0.004	0.004	0.000	0.000	0.000	0.000
174	A	94	VAL	0	0.093	-0.065	21.743	0.013	0.013	0.000	0.000	0.000	0.000
175	A	94	VAL	0	-0.062	0.081	22.258	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	95	PHE	0	0.072	-0.093	20.461	-0.020	-0.020	0.000	0.000	0.000	0.000
177	A	95	PHE	0	-0.091	0.076	19.452	0.010	0.010	0.000	0.000	0.000	0.000
178	A	96	VAL	0	0.134	-0.067	20.176	0.021	0.021	0.000	0.000	0.000	0.000
179	A	96	VAL	0	-0.092	0.110	19.038	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	97	VAL	0	0.103	-0.122	20.823	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	97	VAL	0	-0.093	0.106	24.422	0.003	0.003	0.000	0.000	0.000	0.000
182	A	98	ASP	0	0.142	-0.088	21.634	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	98	ASP	-1	-0.947	-0.840	20.713	-0.207	-0.207	0.000	0.000	0.000	0.000
184	A	99	PRO	0	-0.067	-0.120	22.795	0.017	0.017	0.000	0.000	0.000	0.000
185	A	100	ASP	0	0.130	-0.014	24.814	0.018	0.018	0.000	0.000	0.000	0.000
186	A	100	ASP	-1	-1.009	-0.840	23.812	-0.161	-0.161	0.000	0.000	0.000	0.000
187	A	101	THR	0	-0.071	-0.117	22.677	0.012	0.012	0.000	0.000	0.000	0.000
188	A	101	THR	0	-0.039	0.053	21.260	0.001	0.001	0.000	0.000	0.000	0.000
189	A	102	ASN	0	0.003	-0.052	24.200	0.012	0.012	0.000	0.000	0.000	0.000
190	A	102	ASN	0	-0.125	0.049	26.245	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	103	ASN	0	0.157	-0.069	20.178	0.018	0.018	0.000	0.000	0.000	0.000
192	A	103	ASN	0	-0.115	0.061	19.238	0.017	0.017	0.000	0.000	0.000	0.000
193	A	104	ASP	0	0.176	-0.066	20.415	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	104	ASP	-1	-0.938	-0.815	20.540	-0.091	-0.091	0.000	0.000	0.000	0.000
195	A	105	PHE	0	-0.012	-0.124	16.815	0.018	0.018	0.000	0.000	0.000	0.000
196	A	105	PHE	0	-0.078	0.101	14.928	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	106	ILE	0	0.118	-0.087	16.558	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	106	ILE	0	-0.112	0.089	15.068	0.008	0.008	0.000	0.000	0.000	0.000
199	A	107	ILE	0	-0.015	-0.118	15.978	-0.042	-0.042	0.000	0.000	0.000	0.000
200	A	107	ILE	0	-0.059	0.114	16.055	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	108	ALA	0	0.175	-0.114	17.879	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	108	ALA	0	-0.099	0.106	20.822	0.002	0.002	0.000	0.000	0.000	0.000
203	A	109	GLN	0	0.110	-0.095	19.473	0.012	0.012	0.000	0.000	0.000	0.000
204	A	109	GLN	0	-0.110	0.100	18.871	0.000	0.000	0.000	0.000	0.000	0.000
205	A	110	TRP	0	0.021	-0.112	20.595	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	110	TRP	0	-0.114	0.073	24.357	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	111	ASN	0	-0.026	-0.097	21.356	0.012	0.012	0.000	0.000	0.000	0.000
208	A	111	ASN	0	0.036	0.018	25.181	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)