FMO DATABASE

FMODB ID: 5R9YZ

Calculation Name: 1T3U-B-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T3U

Chain ID: B

ChEMBL ID:

UniProt ID: Q9HTW3

Base Structure: X-ray

Registration Date: 2025-07-11

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	OptAll
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	182
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-544200.533604
FMO2-HF: Nuclear repulsion	506549.928379
FMO2-HF: Total energy	-37650.605225
FMO2-MP2: Total energy	-37758.183802

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(B:4:SER)

Summations of interaction energy for fragment #1(B:4: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.
-10.145	-25.756	36.83	-11.199	-10.019	-0.068

Interaction energy analysis for fragmet #1(B:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.015

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	B	5	ASN	0	-0.135	0.065	4.079	-0.835	-0.531	0.000	-0.108	-0.195	0.000
5	B	6	THR	0	0.061	-0.072	3.872	-0.453	0.918	-0.012	-0.779	-0.580	0.003
6	B	6	THR	0	-0.026	0.077	7.575	-0.018	-0.018	0.000	0.000	0.000	0.000
7	B	7	LEU	0	0.035	-0.099	6.834	-0.083	-0.083	0.000	0.000	0.000	0.000
8	B	7	LEU	0	-0.069	0.120	6.602	0.007	0.007	0.000	0.000	0.000	0.000
9	B	8	THR	0	-0.060	-0.090	8.200	0.046	0.046	0.000	0.000	0.000	0.000
10	B	8	THR	0	0.044	0.090	12.433	-0.058	-0.058	0.000	0.000	0.000	0.000
11	B	9	VAL	0	0.015	-0.080	11.987	0.023	0.023	0.000	0.000	0.000	0.000
12	B	9	VAL	0	-0.019	0.094	11.768	0.020	0.020	0.000	0.000	0.000	0.000
13	B	10	GLN	0	0.180	-0.095	14.342	-0.025	-0.025	0.000	0.000	0.000	0.000
14	B	10	GLN	0	-0.165	0.070	18.300	0.010	0.010	0.000	0.000	0.000	0.000
15	B	11	ILE	0	0.078	-0.104	18.139	0.025	0.025	0.000	0.000	0.000	0.000
16	B	11	ILE	0	-0.096	0.085	15.830	0.005	0.005	0.000	0.000	0.000	0.000
17	B	12	LEU	0	0.091	-0.085	19.982	-0.014	-0.014	0.000	0.000	0.000	0.000
18	B	12	LEU	0	-0.110	0.080	23.731	0.003	0.003	0.000	0.000	0.000	0.000
19	B	13	ASP	0	0.039	-0.094	23.382	-0.005	-0.005	0.000	0.000	0.000	0.000
20	B	13	ASP	-1	-0.863	-0.785	25.891	-0.036	-0.036	0.000	0.000	0.000	0.000
21	B	14	LYS	0	0.081	-0.102	21.784	-0.009	-0.009	0.000	0.000	0.000	0.000
22	B	14	LYS	1	0.867	1.045	21.329	0.082	0.082	0.000	0.000	0.000	0.000
23	B	15	GLU	0	0.136	-0.078	17.988	0.035	0.035	0.000	0.000	0.000	0.000
24	B	15	GLU	-1	-0.931	-0.799	16.511	-0.329	-0.329	0.000	0.000	0.000	0.000
25	B	16	TYR	0	-0.018	-0.118	15.287	-0.005	-0.005	0.000	0.000	0.000	0.000
26	B	16	TYR	0	-0.155	0.057	14.781	0.020	0.020	0.000	0.000	0.000	0.000
27	B	17	CYS	0	0.196	-0.094	11.866	0.037	0.037	0.000	0.000	0.000	0.000
28	B	17	CYS	0	-0.137	0.102	11.621	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	18	ILE	0	0.040	-0.114	9.377	0.012	0.012	0.000	0.000	0.000	0.000
30	B	18	ILE	0	-0.086	0.092	8.224	0.042	0.042	0.000	0.000	0.000	0.000
31	B	19	ASN	0	0.105	-0.042	5.573	-0.249	-0.249	0.000	0.000	0.000	0.000
32	B	19	ASN	0	-0.079	0.070	4.673	-0.268	-0.266	-0.001	-0.005	0.004	0.000
33	B	20	CYS	0	0.121	-0.117	4.104	0.681	1.201	0.001	-0.283	-0.238	0.000
34	B	20	CYS	0	-0.145	0.113	4.506	0.015	0.082	-0.001	-0.024	-0.042	0.000
35	B	21	PRO	0	0.046	-0.074	1.885	-4.692	-10.498	15.432	-5.930	-3.697	-0.023
36	B	22	ASP	0	0.107	0.034	2.361	-3.559	-6.900	3.636	1.616	-1.911	0.005
37	B	22	ASP	-1	-0.821	-0.790	1.779	-4.707	-13.613	17.728	-5.643	-3.179	-0.053
38	B	23	ASP	0	0.027	-0.145	3.590	-1.490	-1.392	0.048	-0.027	-0.118	0.000
39	B	23	ASP	-1	-0.923	-0.824	5.992	4.444	4.444	0.000	0.000	0.000	0.000
40	B	24	GLU	0	0.067	-0.117	5.631	-0.705	-0.705	0.000	0.000	0.000	0.000
41	B	24	GLU	-1	-0.926	-0.815	5.862	1.550	1.550	0.000	0.000	0.000	0.000
42	B	25	ARG	0	0.033	-0.116	6.301	-0.340	-0.340	0.000	0.000	0.000	0.000
43	B	25	ARG	1	0.704	0.969	4.087	1.768	1.848	-0.001	-0.016	-0.063	0.000
44	B	26	ALA	0	0.164	-0.071	7.434	-0.157	-0.157	0.000	0.000	0.000	0.000
45	B	26	ALA	0	-0.036	0.119	11.527	0.001	0.001	0.000	0.000	0.000	0.000
46	B	27	ASN	0	0.031	-0.101	10.295	-0.163	-0.163	0.000	0.000	0.000	0.000
47	B	27	ASN	0	-0.121	0.075	10.560	-0.158	-0.158	0.000	0.000	0.000	0.000
48	B	28	LEU	0	0.141	-0.087	9.524	-0.087	-0.087	0.000	0.000	0.000	0.000
49	B	28	LEU	0	-0.077	0.107	7.858	-0.011	-0.011	0.000	0.000	0.000	0.000
50	B	29	GLU	0	0.089	-0.153	10.842	-0.089	-0.089	0.000	0.000	0.000	0.000
51	B	29	GLU	-1	-0.953	-0.807	11.167	0.030	0.030	0.000	0.000	0.000	0.000
52	B	30	SER	0	0.001	-0.076	12.737	-0.062	-0.062	0.000	0.000	0.000	0.000
53	B	30	SER	0	-0.049	0.074	14.565	-0.019	-0.019	0.000	0.000	0.000	0.000
54	B	31	ALA	0	0.085	-0.094	14.378	-0.050	-0.050	0.000	0.000	0.000	0.000
55	B	31	ALA	0	-0.075	0.106	14.022	0.013	0.013	0.000	0.000	0.000	0.000
56	B	32	ALA	0	0.048	-0.124	14.603	-0.013	-0.013	0.000	0.000	0.000	0.000
57	B	32	ALA	0	-0.058	0.113	14.252	-0.011	-0.011	0.000	0.000	0.000	0.000
58	B	33	ARG	0	0.142	-0.052	16.102	-0.032	-0.032	0.000	0.000	0.000	0.000
59	B	33	ARG	1	0.727	0.990	15.101	-0.113	-0.113	0.000	0.000	0.000	0.000
60	B	34	TYR	0	0.088	-0.110	18.520	-0.025	-0.025	0.000	0.000	0.000	0.000
61	B	34	TYR	0	-0.165	0.049	19.560	0.008	0.008	0.000	0.000	0.000	0.000
62	B	35	LEU	0	0.076	-0.108	19.238	-0.011	-0.011	0.000	0.000	0.000	0.000
63	B	35	LEU	0	-0.076	0.097	17.444	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	36	ASP	0	0.073	-0.102	20.141	-0.007	-0.007	0.000	0.000	0.000	0.000
65	B	36	ASP	-1	-0.851	-0.755	20.151	-0.013	-0.013	0.000	0.000	0.000	0.000
66	B	37	GLY	0	-0.018	-0.110	21.861	-0.011	-0.011	0.000	0.000	0.000	0.000
67	B	38	LYS	0	0.139	0.002	23.857	-0.012	-0.012	0.000	0.000	0.000	0.000
68	B	38	LYS	1	0.681	1.025	23.863	-0.109	-0.109	0.000	0.000	0.000	0.000
69	B	39	MET	0	0.102	-0.114	24.360	0.000	0.000	0.000	0.000	0.000	0.000
70	B	39	MET	0	-0.113	0.096	21.028	-0.009	-0.009	0.000	0.000	0.000	0.000
71	B	40	ARG	0	0.037	-0.102	25.856	-0.007	-0.007	0.000	0.000	0.000	0.000
72	B	40	ARG	1	0.691	0.961	23.510	0.015	0.015	0.000	0.000	0.000	0.000
73	B	41	GLU	0	0.099	-0.079	28.030	-0.009	-0.009	0.000	0.000	0.000	0.000
74	B	41	GLU	-1	-0.916	-0.819	28.483	0.083	0.083	0.000	0.000	0.000	0.000
75	B	42	ILE	0	0.075	-0.100	29.229	-0.004	-0.004	0.000	0.000	0.000	0.000
76	B	42	ILE	0	-0.092	0.106	27.625	0.000	0.000	0.000	0.000	0.000	0.000
77	B	43	ARG	0	0.101	-0.074	29.799	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	43	ARG	1	0.746	0.978	28.035	0.017	0.017	0.000	0.000	0.000	0.000
79	B	44	SER	0	-0.001	-0.107	31.431	-0.005	-0.005	0.000	0.000	0.000	0.000
80	B	44	SER	0	-0.023	0.080	32.617	-0.001	-0.001	0.000	0.000	0.000	0.000
81	B	45	SER	0	-0.049	-0.106	33.741	-0.003	-0.003	0.000	0.000	0.000	0.000
82	B	45	SER	0	-0.061	0.057	33.926	0.002	0.002	0.000	0.000	0.000	0.000
83	B	46	GLY	0	-0.019	-0.096	35.307	0.000	0.000	0.000	0.000	0.000	0.000
84	B	47	LYS	0	0.061	0.003	36.127	-0.003	-0.003	0.000	0.000	0.000	0.000
85	B	47	LYS	1	0.873	1.080	35.652	-0.038	-0.038	0.000	0.000	0.000	0.000
86	B	48	VAL	0	0.002	-0.136	33.708	0.002	0.002	0.000	0.000	0.000	0.000
87	B	48	VAL	0	-0.060	0.096	31.688	0.001	0.001	0.000	0.000	0.000	0.000
88	B	49	ILE	0	0.100	-0.091	34.177	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	49	ILE	0	-0.034	0.131	35.275	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	50	GLY	0	0.019	-0.099	31.625	0.003	0.003	0.000	0.000	0.000	0.000
91	B	51	ALA	0	0.125	0.008	27.640	0.010	0.010	0.000	0.000	0.000	0.000
92	B	51	ALA	0	-0.078	0.094	26.701	-0.003	-0.003	0.000	0.000	0.000	0.000
93	B	52	ASP	0	0.036	-0.087	25.772	0.005	0.005	0.000	0.000	0.000	0.000
94	B	52	ASP	-1	-0.865	-0.842	27.131	0.013	0.013	0.000	0.000	0.000	0.000
95	B	53	ARG	0	0.093	-0.085	26.561	0.014	0.014	0.000	0.000	0.000	0.000
96	B	53	ARG	1	0.848	1.073	30.356	-0.029	-0.029	0.000	0.000	0.000	0.000
97	B	54	VAL	0	0.061	-0.091	28.201	0.013	0.013	0.000	0.000	0.000	0.000
98	B	54	VAL	0	-0.072	0.097	26.501	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	55	ALA	0	0.148	-0.096	23.782	0.011	0.011	0.000	0.000	0.000	0.000
100	B	55	ALA	0	-0.082	0.110	22.773	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	56	VAL	0	0.068	-0.100	24.083	0.020	0.020	0.000	0.000	0.000	0.000
102	B	56	VAL	0	-0.106	0.089	25.291	0.000	0.000	0.000	0.000	0.000	0.000
103	B	57	MET	0	0.090	-0.115	25.903	0.018	0.018	0.000	0.000	0.000	0.000
104	B	57	MET	0	-0.089	0.098	29.274	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	58	ALA	0	0.102	-0.084	24.625	0.008	0.008	0.000	0.000	0.000	0.000
106	B	58	ALA	0	-0.058	0.096	24.001	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	59	ALA	0	0.116	-0.087	22.745	0.012	0.012	0.000	0.000	0.000	0.000
108	B	59	ALA	0	-0.071	0.103	22.229	0.002	0.002	0.000	0.000	0.000	0.000
109	B	60	LEU	0	0.035	-0.106	23.535	0.024	0.024	0.000	0.000	0.000	0.000
110	B	60	LEU	0	-0.092	0.100	26.330	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	61	ASN	0	0.160	-0.054	26.984	0.010	0.010	0.000	0.000	0.000	0.000
112	B	61	ASN	0	-0.108	0.055	27.637	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	62	ILE	0	0.108	-0.076	23.287	-0.004	-0.004	0.000	0.000	0.000	0.000
114	B	62	ILE	0	-0.075	0.103	21.148	0.002	0.002	0.000	0.000	0.000	0.000
115	B	63	THR	0	0.007	-0.101	24.727	0.017	0.017	0.000	0.000	0.000	0.000
116	B	63	THR	0	-0.069	0.049	24.481	0.007	0.007	0.000	0.000	0.000	0.000
117	B	64	HIS	0	0.076	-0.077	25.579	0.009	0.009	0.000	0.000	0.000	0.000
118	B	64	HIS	0	-0.105	0.073	29.578	-0.006	-0.006	0.000	0.000	0.000	0.000
119	B	65	ASP	0	0.058	-0.105	27.246	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	65	ASP	-1	-0.856	-0.794	26.243	0.132	0.132	0.000	0.000	0.000	0.000
121	B	66	LEU	0	0.099	-0.104	24.929	-0.006	-0.006	0.000	0.000	0.000	0.000
122	B	66	LEU	0	-0.108	0.113	23.258	0.003	0.003	0.000	0.000	0.000	0.000
123	B	67	LEU	0	0.055	-0.123	26.238	0.007	0.007	0.000	0.000	0.000	0.000
124	B	67	LEU	0	-0.070	0.110	27.616	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	68	HIS	0	0.145	-0.075	29.098	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	68	HIS	0	-0.145	0.076	31.367	-0.004	-0.004	0.000	0.000	0.000	0.000
127	B	69	ARG	0	0.073	-0.098	28.579	-0.012	-0.012	0.000	0.000	0.000	0.000
128	B	69	ARG	1	0.852	1.065	26.281	-0.181	-0.181	0.000	0.000	0.000	0.000
129	B	70	LYS	0	0.085	-0.069	29.593	-0.004	-0.004	0.000	0.000	0.000	0.000
130	B	70	LYS	1	0.763	0.982	28.929	-0.189	-0.189	0.000	0.000	0.000	0.000
131	B	71	GLU	0	0.127	-0.093	30.634	0.000	0.000	0.000	0.000	0.000	0.000
132	B	71	GLU	-1	-0.956	-0.813	34.009	0.129	0.129	0.000	0.000	0.000	0.000
133	B	72	ARG	0	0.038	-0.117	33.619	-0.008	-0.008	0.000	0.000	0.000	0.000
134	B	72	ARG	1	0.776	1.013	33.369	-0.113	-0.113	0.000	0.000	0.000	0.000
135	B	73	LEU	0	0.103	-0.101	32.592	-0.012	-0.012	0.000	0.000	0.000	0.000
136	B	73	LEU	0	-0.088	0.109	30.332	0.003	0.003	0.000	0.000	0.000	0.000
137	B	74	ASP	0	0.117	-0.106	34.046	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	74	ASP	-1	-0.922	-0.791	33.478	0.174	0.174	0.000	0.000	0.000	0.000
139	B	75	GLN	0	0.079	-0.100	35.789	-0.004	-0.004	0.000	0.000	0.000	0.000
140	B	75	GLN	0	-0.127	0.071	38.267	-0.005	-0.005	0.000	0.000	0.000	0.000
141	B	76	GLU	0	0.074	-0.085	37.654	-0.008	-0.008	0.000	0.000	0.000	0.000
142	B	76	GLU	-1	-0.941	-0.820	36.921	0.127	0.127	0.000	0.000	0.000	0.000
143	B	77	SER	0	0.134	-0.044	37.202	-0.008	-0.008	0.000	0.000	0.000	0.000
144	B	77	SER	0	-0.036	0.096	36.327	0.003	0.003	0.000	0.000	0.000	0.000
145	B	78	SER	0	-0.060	-0.123	38.461	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	78	SER	0	-0.031	0.071	40.472	0.001	0.001	0.000	0.000	0.000	0.000
147	B	79	SER	0	0.083	-0.057	41.273	-0.003	-0.003	0.000	0.000	0.000	0.000
148	B	79	SER	0	-0.088	0.054	41.825	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	80	THR	0	-0.011	-0.097	41.639	-0.007	-0.007	0.000	0.000	0.000	0.000
150	B	80	THR	0	-0.080	0.054	40.750	-0.002	-0.002	0.000	0.000	0.000	0.000
151	B	81	ARG	0	0.111	-0.102	42.322	-0.003	-0.003	0.000	0.000	0.000	0.000
152	B	81	ARG	1	0.833	1.007	40.284	-0.120	-0.120	0.000	0.000	0.000	0.000
153	B	82	GLU	0	0.011	-0.125	43.781	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	82	GLU	-1	-0.916	-0.787	44.685	0.095	0.095	0.000	0.000	0.000	0.000
155	B	83	ARG	0	0.119	-0.073	46.375	-0.004	-0.004	0.000	0.000	0.000	0.000
156	B	83	ARG	1	0.881	1.066	45.553	-0.082	-0.082	0.000	0.000	0.000	0.000
157	B	84	VAL	0	0.084	-0.089	46.110	-0.005	-0.005	0.000	0.000	0.000	0.000
158	B	84	VAL	0	-0.101	0.099	44.240	0.001	0.001	0.000	0.000	0.000	0.000
159	B	85	ARG	0	0.064	-0.115	47.390	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	85	ARG	1	0.856	1.065	47.058	-0.095	-0.095	0.000	0.000	0.000	0.000
161	B	86	GLU	0	0.139	-0.093	49.835	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	86	GLU	-1	-0.961	-0.795	50.911	0.069	0.069	0.000	0.000	0.000	0.000
163	B	87	LEU	0	0.072	-0.090	50.847	-0.005	-0.005	0.000	0.000	0.000	0.000
164	B	87	LEU	0	-0.104	0.091	49.396	0.000	0.000	0.000	0.000	0.000	0.000
165	B	88	LEU	0	0.066	-0.100	51.265	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	88	LEU	0	-0.086	0.069	48.614	0.001	0.001	0.000	0.000	0.000	0.000
167	B	89	ASP	0	0.123	-0.065	52.672	-0.002	-0.002	0.000	0.000	0.000	0.000
168	B	89	ASP	-1	-0.938	-0.811	54.660	0.063	0.063	0.000	0.000	0.000	0.000
169	B	90	ARG	0	0.085	-0.091	55.453	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	90	ARG	1	0.730	0.957	54.444	-0.064	-0.064	0.000	0.000	0.000	0.000
171	B	91	VAL	0	0.010	-0.099	55.878	-0.003	-0.003	0.000	0.000	0.000	0.000
172	B	91	VAL	0	-0.104	0.082	54.279	0.000	0.000	0.000	0.000	0.000	0.000
173	B	92	ASP	0	0.133	-0.081	56.933	-0.002	-0.002	0.000	0.000	0.000	0.000
174	B	92	ASP	-1	-0.999	-0.854	56.742	0.064	0.064	0.000	0.000	0.000	0.000
175	B	93	ARG	0	-0.009	-0.126	58.500	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	93	ARG	1	0.750	0.972	58.432	-0.059	-0.059	0.000	0.000	0.000	0.000
177	B	94	ALA	0	0.105	-0.075	60.928	-0.002	-0.002	0.000	0.000	0.000	0.000
178	B	94	ALA	0	-0.098	0.085	61.177	0.000	0.000	0.000	0.000	0.000	0.000
179	B	95	LEU	0	0.003	-0.124	62.385	0.000	0.000	0.000	0.000	0.000	0.000
180	B	95	LEU	0	-0.076	0.102	61.849	0.000	0.000	0.000	0.000	0.000	0.000
181	B	96	ALA	0	-0.113	-0.153	63.093	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	96	ALA	0	0.071	0.042	65.263	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:4:SER)