FMO DATABASE

FMODB ID: 4QN6N

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	OptHSide
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	-542648.835267
FMO2-HF: Nuclear repulsion	504998.351674
FMO2-HF: Total energy	-37650.483593
FMO2-MP2: Total energy	-37758.07492

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.
-13.449	-12.18	12.631	-5.998	-7.9	-0.031

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 : 0.032 / q_NPA : 0.060

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	-0.132	0.033	3.164	-2.120	-1.169	0.048	-0.481	-0.518	-0.003
5	B	6	THR	0	0.094	-0.087	3.827	-0.273	1.714	-0.018	-1.188	-0.782	0.006
6	B	6	THR	0	-0.024	0.086	7.703	-0.123	-0.123	0.000	0.000	0.000	0.000
7	B	7	LEU	0	0.050	-0.113	6.953	-0.191	-0.191	0.000	0.000	0.000	0.000
8	B	7	LEU	0	-0.087	0.122	6.750	0.035	0.035	0.000	0.000	0.000	0.000
9	B	8	THR	0	-0.044	-0.095	8.319	0.072	0.072	0.000	0.000	0.000	0.000
10	B	8	THR	0	0.036	0.092	12.345	-0.036	-0.036	0.000	0.000	0.000	0.000
11	B	9	VAL	0	0.020	-0.091	12.087	-0.003	-0.003	0.000	0.000	0.000	0.000
12	B	9	VAL	0	-0.020	0.102	12.087	0.015	0.015	0.000	0.000	0.000	0.000
13	B	10	GLN	0	0.149	-0.093	14.592	-0.016	-0.016	0.000	0.000	0.000	0.000
14	B	10	GLN	0	-0.153	0.067	18.051	0.001	0.001	0.000	0.000	0.000	0.000
15	B	11	ILE	0	0.080	-0.105	18.354	0.021	0.021	0.000	0.000	0.000	0.000
16	B	11	ILE	0	-0.103	0.084	16.102	0.006	0.006	0.000	0.000	0.000	0.000
17	B	12	LEU	0	0.109	-0.084	20.111	-0.014	-0.014	0.000	0.000	0.000	0.000
18	B	12	LEU	0	-0.130	0.073	23.793	0.001	0.001	0.000	0.000	0.000	0.000
19	B	13	ASP	0	0.005	-0.086	23.538	-0.005	-0.005	0.000	0.000	0.000	0.000
20	B	13	ASP	-1	-0.887	-0.826	25.750	0.043	0.043	0.000	0.000	0.000	0.000
21	B	14	LYS	0	0.115	-0.096	21.564	-0.020	-0.020	0.000	0.000	0.000	0.000
22	B	14	LYS	1	0.863	1.055	20.833	-0.022	-0.022	0.000	0.000	0.000	0.000
23	B	15	GLU	0	0.142	-0.086	17.939	0.037	0.037	0.000	0.000	0.000	0.000
24	B	15	GLU	-1	-0.935	-0.802	16.287	-0.145	-0.145	0.000	0.000	0.000	0.000
25	B	16	TYR	0	-0.027	-0.118	14.942	-0.016	-0.016	0.000	0.000	0.000	0.000
26	B	16	TYR	0	-0.137	0.069	14.253	0.015	0.015	0.000	0.000	0.000	0.000
27	B	17	CYS	0	0.168	-0.104	11.648	0.061	0.061	0.000	0.000	0.000	0.000
28	B	17	CYS	0	-0.144	0.103	11.367	-0.021	-0.021	0.000	0.000	0.000	0.000
29	B	18	ILE	0	0.068	-0.100	8.969	-0.085	-0.085	0.000	0.000	0.000	0.000
30	B	18	ILE	0	-0.088	0.085	7.702	0.020	0.020	0.000	0.000	0.000	0.000
31	B	19	ASN	0	0.101	-0.032	5.242	-0.219	-0.219	0.000	0.000	0.000	0.000
32	B	19	ASN	0	-0.104	0.048	4.621	-0.288	-0.298	-0.001	-0.004	0.015	0.000
33	B	20	CYS	0	0.118	-0.116	4.301	0.441	0.677	0.000	-0.074	-0.161	0.000
34	B	20	CYS	0	-0.156	0.095	4.715	-0.317	-0.275	-0.001	-0.013	-0.027	0.000
35	B	21	PRO	0	0.060	-0.087	2.136	-4.143	-4.328	8.189	-4.758	-3.246	-0.011
36	B	22	ASP	0	0.217	0.071	2.601	-3.254	-5.778	1.167	2.608	-1.250	0.001
37	B	22	ASP	-1	-0.927	-0.821	2.227	-5.633	-4.981	3.240	-2.033	-1.859	-0.024
38	B	23	ASP	0	-0.035	-0.177	3.916	-1.236	-1.174	0.008	-0.049	-0.021	0.000
39	B	23	ASP	-1	-0.953	-0.831	6.629	3.617	3.617	0.000	0.000	0.000	0.000
40	B	24	GLU	0	0.050	-0.139	5.929	-0.477	-0.477	0.000	0.000	0.000	0.000
41	B	24	GLU	-1	-0.913	-0.804	6.011	1.816	1.816	0.000	0.000	0.000	0.000
42	B	25	ARG	0	0.036	-0.105	6.359	-0.317	-0.317	0.000	0.000	0.000	0.000
43	B	25	ARG	1	0.768	1.027	4.380	0.746	0.804	-0.001	-0.006	-0.051	0.000
44	B	26	ALA	0	0.187	-0.061	7.653	-0.124	-0.124	0.000	0.000	0.000	0.000
45	B	26	ALA	0	-0.062	0.107	11.682	-0.010	-0.010	0.000	0.000	0.000	0.000
46	B	27	ASN	0	0.026	-0.113	10.477	-0.182	-0.182	0.000	0.000	0.000	0.000
47	B	27	ASN	0	-0.115	0.071	10.688	-0.183	-0.183	0.000	0.000	0.000	0.000
48	B	28	LEU	0	0.133	-0.090	9.968	-0.144	-0.144	0.000	0.000	0.000	0.000
49	B	28	LEU	0	-0.074	0.109	8.233	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	29	GLU	0	0.106	-0.126	11.222	-0.096	-0.096	0.000	0.000	0.000	0.000
51	B	29	GLU	-1	-1.019	-0.856	11.013	0.229	0.229	0.000	0.000	0.000	0.000
52	B	30	SER	0	-0.014	-0.088	13.176	-0.088	-0.088	0.000	0.000	0.000	0.000
53	B	30	SER	0	-0.065	0.060	14.683	-0.027	-0.027	0.000	0.000	0.000	0.000
54	B	31	ALA	0	0.086	-0.087	14.629	-0.083	-0.083	0.000	0.000	0.000	0.000
55	B	31	ALA	0	-0.070	0.107	14.265	0.015	0.015	0.000	0.000	0.000	0.000
56	B	32	ALA	0	0.053	-0.121	14.869	-0.040	-0.040	0.000	0.000	0.000	0.000
57	B	32	ALA	0	-0.050	0.116	14.532	-0.005	-0.005	0.000	0.000	0.000	0.000
58	B	33	ARG	0	0.166	-0.038	16.388	-0.046	-0.046	0.000	0.000	0.000	0.000
59	B	33	ARG	1	0.809	1.047	15.773	-0.258	-0.258	0.000	0.000	0.000	0.000
60	B	34	TYR	0	0.069	-0.118	18.867	-0.039	-0.039	0.000	0.000	0.000	0.000
61	B	34	TYR	0	-0.150	0.066	19.672	0.007	0.007	0.000	0.000	0.000	0.000
62	B	35	LEU	0	0.071	-0.112	19.383	-0.026	-0.026	0.000	0.000	0.000	0.000
63	B	35	LEU	0	-0.096	0.085	18.107	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	36	ASP	0	0.080	-0.106	20.281	-0.018	-0.018	0.000	0.000	0.000	0.000
65	B	36	ASP	-1	-0.868	-0.772	20.540	0.104	0.104	0.000	0.000	0.000	0.000
66	B	37	GLY	0	-0.018	-0.107	22.097	-0.020	-0.020	0.000	0.000	0.000	0.000
67	B	38	LYS	0	0.166	0.004	24.089	-0.020	-0.020	0.000	0.000	0.000	0.000
68	B	38	LYS	1	0.711	1.039	24.382	-0.166	-0.166	0.000	0.000	0.000	0.000
69	B	39	MET	0	0.086	-0.121	24.635	-0.010	-0.010	0.000	0.000	0.000	0.000
70	B	39	MET	0	-0.088	0.093	21.226	-0.008	-0.008	0.000	0.000	0.000	0.000
71	B	40	ARG	0	0.025	-0.101	26.121	-0.013	-0.013	0.000	0.000	0.000	0.000
72	B	40	ARG	1	0.700	0.987	24.150	-0.079	-0.079	0.000	0.000	0.000	0.000
73	B	41	GLU	0	0.073	-0.118	27.998	-0.014	-0.014	0.000	0.000	0.000	0.000
74	B	41	GLU	-1	-0.890	-0.805	28.771	0.136	0.136	0.000	0.000	0.000	0.000
75	B	42	ILE	0	0.036	-0.107	29.493	-0.008	-0.008	0.000	0.000	0.000	0.000
76	B	42	ILE	0	-0.079	0.106	28.042	0.000	0.000	0.000	0.000	0.000	0.000
77	B	43	ARG	0	0.117	-0.076	30.286	-0.005	-0.005	0.000	0.000	0.000	0.000
78	B	43	ARG	1	0.759	0.997	28.178	-0.055	-0.055	0.000	0.000	0.000	0.000
79	B	44	SER	0	-0.008	-0.101	31.788	-0.008	-0.008	0.000	0.000	0.000	0.000
80	B	44	SER	0	-0.009	0.085	32.913	0.000	0.000	0.000	0.000	0.000	0.000
81	B	45	SER	0	-0.054	-0.103	34.137	-0.006	-0.006	0.000	0.000	0.000	0.000
82	B	45	SER	0	-0.051	0.071	34.217	0.001	0.001	0.000	0.000	0.000	0.000
83	B	46	GLY	0	-0.014	-0.088	35.344	-0.004	-0.004	0.000	0.000	0.000	0.000
84	B	47	LYS	0	0.088	-0.001	36.373	-0.005	-0.005	0.000	0.000	0.000	0.000
85	B	47	LYS	1	0.872	1.081	35.854	-0.070	-0.070	0.000	0.000	0.000	0.000
86	B	48	VAL	0	0.005	-0.138	33.478	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	48	VAL	0	-0.082	0.111	31.636	0.001	0.001	0.000	0.000	0.000	0.000
88	B	49	ILE	0	0.105	-0.099	33.890	0.001	0.001	0.000	0.000	0.000	0.000
89	B	49	ILE	0	-0.048	0.133	35.059	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	50	GLY	0	0.040	-0.098	31.426	0.000	0.000	0.000	0.000	0.000	0.000
91	B	51	ALA	0	0.136	0.019	27.439	0.010	0.010	0.000	0.000	0.000	0.000
92	B	51	ALA	0	-0.083	0.097	26.466	-0.002	-0.002	0.000	0.000	0.000	0.000
93	B	52	ASP	0	0.047	-0.102	25.440	0.013	0.013	0.000	0.000	0.000	0.000
94	B	52	ASP	-1	-0.881	-0.843	26.401	0.076	0.076	0.000	0.000	0.000	0.000
95	B	53	ARG	0	0.072	-0.093	26.308	0.017	0.017	0.000	0.000	0.000	0.000
96	B	53	ARG	1	0.871	1.072	30.487	-0.080	-0.080	0.000	0.000	0.000	0.000
97	B	54	VAL	0	0.055	-0.102	28.212	0.010	0.010	0.000	0.000	0.000	0.000
98	B	54	VAL	0	-0.073	0.094	26.803	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	55	ALA	0	0.141	-0.088	23.604	0.009	0.009	0.000	0.000	0.000	0.000
100	B	55	ALA	0	-0.088	0.108	22.595	0.000	0.000	0.000	0.000	0.000	0.000
101	B	56	VAL	0	0.075	-0.099	24.166	0.025	0.025	0.000	0.000	0.000	0.000
102	B	56	VAL	0	-0.099	0.097	25.002	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	57	MET	0	0.094	-0.116	25.734	0.017	0.017	0.000	0.000	0.000	0.000
104	B	57	MET	0	-0.080	0.101	29.357	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	58	ALA	0	0.062	-0.090	25.251	0.001	0.001	0.000	0.000	0.000	0.000
106	B	58	ALA	0	-0.037	0.105	24.491	0.000	0.000	0.000	0.000	0.000	0.000
107	B	59	ALA	0	0.105	-0.095	23.125	0.010	0.010	0.000	0.000	0.000	0.000
108	B	59	ALA	0	-0.065	0.107	22.453	0.003	0.003	0.000	0.000	0.000	0.000
109	B	60	LEU	0	0.031	-0.105	23.883	0.023	0.023	0.000	0.000	0.000	0.000
110	B	60	LEU	0	-0.105	0.103	26.434	-0.003	-0.003	0.000	0.000	0.000	0.000
111	B	61	ASN	0	0.167	-0.050	27.180	0.007	0.007	0.000	0.000	0.000	0.000
112	B	61	ASN	0	-0.101	0.057	28.078	-0.003	-0.003	0.000	0.000	0.000	0.000
113	B	62	ILE	0	0.126	-0.075	23.856	-0.010	-0.010	0.000	0.000	0.000	0.000
114	B	62	ILE	0	-0.072	0.108	21.774	0.002	0.002	0.000	0.000	0.000	0.000
115	B	63	THR	0	-0.013	-0.099	25.078	0.016	0.016	0.000	0.000	0.000	0.000
116	B	63	THR	0	-0.060	0.050	24.641	0.008	0.008	0.000	0.000	0.000	0.000
117	B	64	HIS	0	0.058	-0.103	25.855	0.006	0.006	0.000	0.000	0.000	0.000
118	B	64	HIS	0	-0.111	0.074	29.980	-0.010	-0.010	0.000	0.000	0.000	0.000
119	B	65	ASP	0	0.056	-0.100	27.756	-0.010	-0.010	0.000	0.000	0.000	0.000
120	B	65	ASP	-1	-0.918	-0.838	26.724	0.186	0.186	0.000	0.000	0.000	0.000
121	B	66	LEU	0	0.140	-0.092	25.485	-0.011	-0.011	0.000	0.000	0.000	0.000
122	B	66	LEU	0	-0.109	0.113	23.888	0.003	0.003	0.000	0.000	0.000	0.000
123	B	67	LEU	0	0.041	-0.112	26.799	0.000	0.000	0.000	0.000	0.000	0.000
124	B	67	LEU	0	-0.068	0.108	28.178	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	68	HIS	0	0.143	-0.081	29.664	-0.005	-0.005	0.000	0.000	0.000	0.000
126	B	68	HIS	0	-0.096	0.098	31.771	-0.006	-0.006	0.000	0.000	0.000	0.000
127	B	69	ARG	0	0.066	-0.083	29.156	-0.016	-0.016	0.000	0.000	0.000	0.000
128	B	69	ARG	1	0.845	1.057	26.889	-0.216	-0.216	0.000	0.000	0.000	0.000
129	B	70	LYS	0	0.093	-0.088	30.056	-0.007	-0.007	0.000	0.000	0.000	0.000
130	B	70	LYS	1	0.765	0.992	29.162	-0.199	-0.199	0.000	0.000	0.000	0.000
131	B	71	GLU	0	0.137	-0.081	30.969	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	71	GLU	-1	-0.986	-0.824	34.322	0.145	0.145	0.000	0.000	0.000	0.000
133	B	72	ARG	0	0.052	-0.125	34.071	-0.009	-0.009	0.000	0.000	0.000	0.000
134	B	72	ARG	1	0.802	1.041	33.869	-0.131	-0.131	0.000	0.000	0.000	0.000
135	B	73	LEU	0	0.088	-0.104	32.776	-0.012	-0.012	0.000	0.000	0.000	0.000
136	B	73	LEU	0	-0.095	0.106	30.403	0.003	0.003	0.000	0.000	0.000	0.000
137	B	74	ASP	0	0.107	-0.117	34.238	-0.005	-0.005	0.000	0.000	0.000	0.000
138	B	74	ASP	-1	-0.925	-0.792	33.901	0.184	0.184	0.000	0.000	0.000	0.000
139	B	75	GLN	0	0.085	-0.097	36.134	-0.006	-0.006	0.000	0.000	0.000	0.000
140	B	75	GLN	0	-0.127	0.063	38.549	-0.004	-0.004	0.000	0.000	0.000	0.000
141	B	76	GLU	0	0.069	-0.105	37.738	-0.010	-0.010	0.000	0.000	0.000	0.000
142	B	76	GLU	-1	-0.943	-0.831	37.085	0.133	0.133	0.000	0.000	0.000	0.000
143	B	77	SER	0	0.074	-0.075	37.527	-0.007	-0.007	0.000	0.000	0.000	0.000
144	B	77	SER	0	-0.048	0.086	36.592	0.002	0.002	0.000	0.000	0.000	0.000
145	B	78	SER	0	-0.057	-0.150	38.709	-0.003	-0.003	0.000	0.000	0.000	0.000
146	B	78	SER	0	-0.016	0.087	40.855	0.000	0.000	0.000	0.000	0.000	0.000
147	B	79	SER	0	0.050	-0.050	41.605	-0.004	-0.004	0.000	0.000	0.000	0.000
148	B	79	SER	0	-0.070	0.080	42.108	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	80	THR	0	-0.001	-0.103	41.891	-0.007	-0.007	0.000	0.000	0.000	0.000
150	B	80	THR	0	-0.054	0.089	40.961	-0.002	-0.002	0.000	0.000	0.000	0.000
151	B	81	ARG	0	0.099	-0.092	42.897	-0.004	-0.004	0.000	0.000	0.000	0.000
152	B	81	ARG	1	0.859	1.042	41.221	-0.121	-0.121	0.000	0.000	0.000	0.000
153	B	82	GLU	0	-0.002	-0.153	44.252	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	82	GLU	-1	-0.929	-0.815	45.639	0.097	0.097	0.000	0.000	0.000	0.000
155	B	83	ARG	0	0.128	-0.070	46.745	-0.005	-0.005	0.000	0.000	0.000	0.000
156	B	83	ARG	1	0.878	1.065	45.860	-0.087	-0.087	0.000	0.000	0.000	0.000
157	B	84	VAL	0	0.082	-0.091	46.593	-0.005	-0.005	0.000	0.000	0.000	0.000
158	B	84	VAL	0	-0.105	0.102	44.704	0.000	0.000	0.000	0.000	0.000	0.000
159	B	85	ARG	0	0.062	-0.125	47.867	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	85	ARG	1	0.882	1.071	47.208	-0.094	-0.094	0.000	0.000	0.000	0.000
161	B	86	GLU	0	0.111	-0.084	50.258	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	86	GLU	-1	-0.960	-0.794	51.670	0.072	0.072	0.000	0.000	0.000	0.000
163	B	87	LEU	0	0.089	-0.101	51.147	-0.004	-0.004	0.000	0.000	0.000	0.000
164	B	87	LEU	0	-0.111	0.092	49.649	0.000	0.000	0.000	0.000	0.000	0.000
165	B	88	LEU	0	0.028	-0.109	51.736	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	88	LEU	0	-0.075	0.069	49.276	0.001	0.001	0.000	0.000	0.000	0.000
167	B	89	ASP	0	0.139	-0.070	53.107	-0.002	-0.002	0.000	0.000	0.000	0.000
168	B	89	ASP	-1	-0.930	-0.808	55.126	0.064	0.064	0.000	0.000	0.000	0.000
169	B	90	ARG	0	0.076	-0.082	55.562	-0.003	-0.003	0.000	0.000	0.000	0.000
170	B	90	ARG	1	0.763	0.980	55.581	-0.064	-0.064	0.000	0.000	0.000	0.000
171	B	91	VAL	0	-0.043	-0.113	56.084	-0.003	-0.003	0.000	0.000	0.000	0.000
172	B	91	VAL	0	-0.098	0.086	54.574	0.000	0.000	0.000	0.000	0.000	0.000
173	B	92	ASP	0	0.127	-0.101	57.507	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	92	ASP	-1	-0.989	-0.850	57.126	0.062	0.062	0.000	0.000	0.000	0.000
175	B	93	ARG	0	0.031	-0.123	58.986	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	93	ARG	1	0.761	0.979	58.810	-0.059	-0.059	0.000	0.000	0.000	0.000
177	B	94	ALA	0	0.057	-0.066	61.360	-0.002	-0.002	0.000	0.000	0.000	0.000
178	B	94	ALA	0	-0.107	0.083	61.758	0.000	0.000	0.000	0.000	0.000	0.000
179	B	95	LEU	0	0.035	-0.118	62.818	0.000	0.000	0.000	0.000	0.000	0.000
180	B	95	LEU	0	-0.078	0.095	62.498	0.000	0.000	0.000	0.000	0.000	0.000
181	B	96	ALA	0	-0.098	-0.140	63.632	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	96	ALA	0	0.066	0.039	65.172	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)