FMO DATABASE

FMODB ID: Y9Q92

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

Total energy (hartree)

FMO2-HF: Electronic energy	-541754.353609
FMO2-HF: Nuclear repulsion	504106.225494
FMO2-HF: Total energy	-37648.128115
FMO2-MP2: Total energy	-37755.735443

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.
-9.729	-8.645	9.973	-4.507	-6.553	-0.019

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 : 0.043

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	B	5	ASN	0	-0.093	0.054	2.928	-2.009	-0.840	0.141	-0.594	-0.716	-0.005
5	B	6	THR	0	0.091	-0.068	3.827	-0.206	1.807	-0.019	-1.221	-0.774	0.006
6	B	6	THR	0	-0.015	0.088	7.959	-0.138	-0.138	0.000	0.000	0.000	0.000
7	B	7	LEU	0	0.037	-0.136	6.986	-0.162	-0.162	0.000	0.000	0.000	0.000
8	B	7	LEU	0	-0.089	0.126	6.915	0.029	0.029	0.000	0.000	0.000	0.000
9	B	8	THR	0	-0.035	-0.096	8.340	0.071	0.071	0.000	0.000	0.000	0.000
10	B	8	THR	0	0.028	0.079	12.579	-0.046	-0.046	0.000	0.000	0.000	0.000
11	B	9	VAL	0	-0.017	-0.120	12.105	-0.001	-0.001	0.000	0.000	0.000	0.000
12	B	9	VAL	0	-0.012	0.120	12.113	0.016	0.016	0.000	0.000	0.000	0.000
13	B	10	GLN	0	0.106	-0.112	14.597	-0.017	-0.017	0.000	0.000	0.000	0.000
14	B	10	GLN	0	-0.076	0.122	17.369	-0.011	-0.011	0.000	0.000	0.000	0.000
15	B	11	ILE	0	0.097	-0.101	18.358	0.022	0.022	0.000	0.000	0.000	0.000
16	B	11	ILE	0	-0.113	0.085	16.118	0.007	0.007	0.000	0.000	0.000	0.000
17	B	12	LEU	0	0.061	-0.124	20.101	-0.012	-0.012	0.000	0.000	0.000	0.000
18	B	12	LEU	0	-0.127	0.081	23.785	0.001	0.001	0.000	0.000	0.000	0.000
19	B	13	ASP	0	0.003	-0.127	23.534	-0.004	-0.004	0.000	0.000	0.000	0.000
20	B	13	ASP	-1	-0.987	-0.856	25.682	0.022	0.022	0.000	0.000	0.000	0.000
21	B	14	LYS	0	0.119	-0.092	21.607	-0.019	-0.019	0.000	0.000	0.000	0.000
22	B	14	LYS	1	0.870	1.062	20.821	0.000	0.000	0.000	0.000	0.000	0.000
23	B	15	GLU	0	0.150	-0.105	17.942	0.038	0.038	0.000	0.000	0.000	0.000
24	B	15	GLU	-1	-0.996	-0.820	16.245	-0.203	-0.203	0.000	0.000	0.000	0.000
25	B	16	TYR	0	-0.028	-0.125	14.980	-0.014	-0.014	0.000	0.000	0.000	0.000
26	B	16	TYR	0	-0.121	0.074	14.189	0.018	0.018	0.000	0.000	0.000	0.000
27	B	17	CYS	0	0.124	-0.125	11.687	0.058	0.058	0.000	0.000	0.000	0.000
28	B	17	CYS	0	-0.098	0.145	11.276	-0.036	-0.036	0.000	0.000	0.000	0.000
29	B	18	ILE	0	0.112	-0.105	9.001	-0.078	-0.078	0.000	0.000	0.000	0.000
30	B	18	ILE	0	-0.089	0.101	7.855	0.023	0.023	0.000	0.000	0.000	0.000
31	B	19	ASN	0	0.069	-0.044	5.269	-0.255	-0.255	0.000	0.000	0.000	0.000
32	B	19	ASN	0	-0.103	0.055	4.735	-0.268	-0.269	-0.001	-0.004	0.005	0.000
33	B	20	CYS	0	0.097	-0.112	4.342	0.473	0.701	-0.001	-0.074	-0.154	0.000
34	B	20	CYS	0	-0.168	0.089	4.656	-0.286	-0.241	-0.001	-0.013	-0.031	0.000
35	B	21	PRO	0	0.088	-0.091	2.064	-4.405	-4.835	8.538	-4.826	-3.281	-0.016
36	B	22	ASP	0	0.143	0.006	2.590	-2.986	-5.742	1.209	2.757	-1.210	0.000
37	B	22	ASP	-1	-0.962	-0.836	3.295	-1.769	-1.007	0.101	-0.496	-0.368	-0.004
38	B	23	ASP	0	0.000	-0.141	3.920	-1.275	-1.221	0.006	-0.036	-0.024	0.000
39	B	23	ASP	-1	-0.944	-0.821	6.783	3.529	3.529	0.000	0.000	0.000	0.000
40	B	24	GLU	0	0.056	-0.136	5.879	-0.494	-0.494	0.000	0.000	0.000	0.000
41	B	24	GLU	-1	-0.930	-0.816	5.983	1.987	1.987	0.000	0.000	0.000	0.000
42	B	25	ARG	0	0.042	-0.107	6.346	-0.338	-0.338	0.000	0.000	0.000	0.000
43	B	25	ARG	1	0.850	1.051	4.851	0.416	0.416	0.000	0.000	0.000	0.000
44	B	26	ALA	0	0.177	-0.066	7.646	-0.129	-0.129	0.000	0.000	0.000	0.000
45	B	26	ALA	0	-0.059	0.122	11.694	-0.008	-0.008	0.000	0.000	0.000	0.000
46	B	27	ASN	0	0.074	-0.098	10.436	-0.174	-0.174	0.000	0.000	0.000	0.000
47	B	27	ASN	0	-0.102	0.103	10.723	-0.179	-0.179	0.000	0.000	0.000	0.000
48	B	28	LEU	0	0.101	-0.127	9.950	-0.124	-0.124	0.000	0.000	0.000	0.000
49	B	28	LEU	0	-0.072	0.132	8.071	-0.013	-0.013	0.000	0.000	0.000	0.000
50	B	29	GLU	0	0.113	-0.129	11.191	-0.094	-0.094	0.000	0.000	0.000	0.000
51	B	29	GLU	-1	-1.019	-0.839	11.111	0.166	0.166	0.000	0.000	0.000	0.000
52	B	30	SER	0	-0.052	-0.107	13.165	-0.087	-0.087	0.000	0.000	0.000	0.000
53	B	30	SER	0	-0.074	0.034	14.333	-0.018	-0.018	0.000	0.000	0.000	0.000
54	B	31	ALA	0	0.090	-0.087	14.599	-0.077	-0.077	0.000	0.000	0.000	0.000
55	B	31	ALA	0	-0.064	0.115	14.244	0.014	0.014	0.000	0.000	0.000	0.000
56	B	32	ALA	0	0.073	-0.120	14.841	-0.035	-0.035	0.000	0.000	0.000	0.000
57	B	32	ALA	0	-0.055	0.126	14.554	-0.006	-0.006	0.000	0.000	0.000	0.000
58	B	33	ARG	0	0.084	-0.083	16.366	-0.045	-0.045	0.000	0.000	0.000	0.000
59	B	33	ARG	1	0.845	1.066	16.301	-0.238	-0.238	0.000	0.000	0.000	0.000
60	B	34	TYR	0	0.111	-0.112	18.840	-0.039	-0.039	0.000	0.000	0.000	0.000
61	B	34	TYR	0	-0.140	0.089	19.628	0.007	0.007	0.000	0.000	0.000	0.000
62	B	35	LEU	0	0.095	-0.112	19.354	-0.024	-0.024	0.000	0.000	0.000	0.000
63	B	35	LEU	0	-0.106	0.095	18.238	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	36	ASP	0	0.049	-0.111	20.262	-0.016	-0.016	0.000	0.000	0.000	0.000
65	B	36	ASP	-1	-0.858	-0.769	20.594	0.087	0.087	0.000	0.000	0.000	0.000
66	B	37	GLY	0	-0.008	-0.098	22.077	-0.018	-0.018	0.000	0.000	0.000	0.000
67	B	38	LYS	0	0.175	0.006	24.060	-0.019	-0.019	0.000	0.000	0.000	0.000
68	B	38	LYS	1	0.727	1.051	24.389	-0.164	-0.164	0.000	0.000	0.000	0.000
69	B	39	MET	0	0.092	-0.124	24.613	-0.008	-0.008	0.000	0.000	0.000	0.000
70	B	39	MET	0	-0.095	0.108	21.571	-0.007	-0.007	0.000	0.000	0.000	0.000
71	B	40	ARG	0	-0.010	-0.121	26.114	-0.013	-0.013	0.000	0.000	0.000	0.000
72	B	40	ARG	1	0.755	1.016	24.384	-0.066	-0.066	0.000	0.000	0.000	0.000
73	B	41	GLU	0	0.090	-0.121	27.979	-0.013	-0.013	0.000	0.000	0.000	0.000
74	B	41	GLU	-1	-0.955	-0.820	28.947	0.125	0.125	0.000	0.000	0.000	0.000
75	B	42	ILE	0	0.032	-0.134	29.460	-0.006	-0.006	0.000	0.000	0.000	0.000
76	B	42	ILE	0	-0.049	0.125	27.939	0.000	0.000	0.000	0.000	0.000	0.000
77	B	43	ARG	0	0.107	-0.081	30.256	-0.004	-0.004	0.000	0.000	0.000	0.000
78	B	43	ARG	1	0.839	1.061	28.758	-0.046	-0.046	0.000	0.000	0.000	0.000
79	B	44	SER	0	-0.017	-0.086	31.764	-0.008	-0.008	0.000	0.000	0.000	0.000
80	B	44	SER	0	-0.042	0.063	33.105	-0.002	-0.002	0.000	0.000	0.000	0.000
81	B	45	SER	0	-0.016	-0.092	34.117	-0.006	-0.006	0.000	0.000	0.000	0.000
82	B	45	SER	0	-0.049	0.075	34.194	0.001	0.001	0.000	0.000	0.000	0.000
83	B	46	GLY	0	-0.017	-0.092	35.326	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	47	LYS	0	0.093	-0.011	36.349	-0.005	-0.005	0.000	0.000	0.000	0.000
85	B	47	LYS	1	0.875	1.086	35.834	-0.067	-0.067	0.000	0.000	0.000	0.000
86	B	48	VAL	0	-0.013	-0.136	33.446	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	48	VAL	0	-0.068	0.107	31.648	0.001	0.001	0.000	0.000	0.000	0.000
88	B	49	ILE	0	0.108	-0.115	33.927	0.001	0.001	0.000	0.000	0.000	0.000
89	B	49	ILE	0	-0.033	0.148	35.000	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	50	GLY	0	0.014	-0.093	31.456	0.001	0.001	0.000	0.000	0.000	0.000
91	B	51	ALA	0	0.139	-0.002	27.435	0.010	0.010	0.000	0.000	0.000	0.000
92	B	51	ALA	0	-0.077	0.114	26.461	-0.002	-0.002	0.000	0.000	0.000	0.000
93	B	52	ASP	0	0.049	-0.102	25.474	0.012	0.012	0.000	0.000	0.000	0.000
94	B	52	ASP	-1	-0.886	-0.822	26.206	0.070	0.070	0.000	0.000	0.000	0.000
95	B	53	ARG	0	0.060	-0.131	26.334	0.017	0.017	0.000	0.000	0.000	0.000
96	B	53	ARG	1	0.873	1.082	30.503	-0.076	-0.076	0.000	0.000	0.000	0.000
97	B	54	VAL	0	0.074	-0.099	28.248	0.011	0.011	0.000	0.000	0.000	0.000
98	B	54	VAL	0	-0.066	0.105	26.993	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	55	ALA	0	0.136	-0.105	23.636	0.009	0.009	0.000	0.000	0.000	0.000
100	B	55	ALA	0	-0.082	0.116	22.635	0.000	0.000	0.000	0.000	0.000	0.000
101	B	56	VAL	0	0.054	-0.105	24.200	0.025	0.025	0.000	0.000	0.000	0.000
102	B	56	VAL	0	-0.087	0.097	25.132	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	57	MET	0	0.095	-0.101	25.762	0.018	0.018	0.000	0.000	0.000	0.000
104	B	57	MET	0	-0.094	0.100	29.426	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	58	ALA	0	0.074	-0.116	25.173	0.001	0.001	0.000	0.000	0.000	0.000
106	B	58	ALA	0	-0.040	0.116	24.461	0.000	0.000	0.000	0.000	0.000	0.000
107	B	59	ALA	0	0.098	-0.097	23.211	0.011	0.011	0.000	0.000	0.000	0.000
108	B	59	ALA	0	-0.052	0.108	22.548	0.003	0.003	0.000	0.000	0.000	0.000
109	B	60	LEU	0	0.018	-0.133	23.919	0.023	0.023	0.000	0.000	0.000	0.000
110	B	60	LEU	0	-0.095	0.125	26.608	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	61	ASN	0	0.208	-0.053	27.213	0.008	0.008	0.000	0.000	0.000	0.000
112	B	61	ASN	0	-0.095	0.061	27.943	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	62	ILE	0	0.122	-0.092	23.844	-0.009	-0.009	0.000	0.000	0.000	0.000
114	B	62	ILE	0	-0.095	0.132	21.848	0.001	0.001	0.000	0.000	0.000	0.000
115	B	63	THR	0	-0.014	-0.100	25.014	0.016	0.016	0.000	0.000	0.000	0.000
116	B	63	THR	0	-0.063	0.051	24.612	0.008	0.008	0.000	0.000	0.000	0.000
117	B	64	HIS	0	0.079	-0.111	25.797	0.006	0.006	0.000	0.000	0.000	0.000
118	B	64	HIS	0	-0.110	0.088	29.876	-0.006	-0.006	0.000	0.000	0.000	0.000
119	B	65	ASP	0	0.092	-0.101	27.701	-0.009	-0.009	0.000	0.000	0.000	0.000
120	B	65	ASP	-1	-0.951	-0.825	26.746	0.179	0.179	0.000	0.000	0.000	0.000
121	B	66	LEU	0	0.129	-0.108	25.452	-0.009	-0.009	0.000	0.000	0.000	0.000
122	B	66	LEU	0	-0.113	0.115	23.737	0.002	0.002	0.000	0.000	0.000	0.000
123	B	67	LEU	0	0.016	-0.129	26.744	0.001	0.001	0.000	0.000	0.000	0.000
124	B	67	LEU	0	-0.061	0.119	28.210	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	68	HIS	0	0.157	-0.084	29.603	-0.004	-0.004	0.000	0.000	0.000	0.000
126	B	68	HIS	0	-0.100	0.106	31.632	-0.005	-0.005	0.000	0.000	0.000	0.000
127	B	69	ARG	0	0.064	-0.107	29.084	-0.015	-0.015	0.000	0.000	0.000	0.000
128	B	69	ARG	1	0.835	1.071	27.111	-0.217	-0.217	0.000	0.000	0.000	0.000
129	B	70	LYS	0	0.103	-0.084	30.005	-0.006	-0.006	0.000	0.000	0.000	0.000
130	B	70	LYS	1	0.829	1.043	28.714	-0.209	-0.209	0.000	0.000	0.000	0.000
131	B	71	GLU	0	0.115	-0.094	30.911	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	71	GLU	-1	-1.045	-0.860	34.186	0.154	0.154	0.000	0.000	0.000	0.000
133	B	72	ARG	0	0.067	-0.128	34.023	-0.009	-0.009	0.000	0.000	0.000	0.000
134	B	72	ARG	1	0.857	1.080	33.880	-0.128	-0.128	0.000	0.000	0.000	0.000
135	B	73	LEU	0	0.086	-0.121	32.752	-0.011	-0.011	0.000	0.000	0.000	0.000
136	B	73	LEU	0	-0.111	0.115	30.232	0.003	0.003	0.000	0.000	0.000	0.000
137	B	74	ASP	0	0.153	-0.121	34.186	-0.005	-0.005	0.000	0.000	0.000	0.000
138	B	74	ASP	-1	-0.981	-0.816	33.949	0.184	0.184	0.000	0.000	0.000	0.000
139	B	75	GLN	0	0.040	-0.120	36.076	-0.006	-0.006	0.000	0.000	0.000	0.000
140	B	75	GLN	0	-0.094	0.097	38.448	-0.005	-0.005	0.000	0.000	0.000	0.000
141	B	76	GLU	0	0.055	-0.116	37.686	-0.010	-0.010	0.000	0.000	0.000	0.000
142	B	76	GLU	-1	-0.961	-0.828	37.093	0.132	0.132	0.000	0.000	0.000	0.000
143	B	77	SER	0	0.103	-0.067	37.481	-0.007	-0.007	0.000	0.000	0.000	0.000
144	B	77	SER	0	-0.071	0.068	36.579	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	78	SER	0	-0.044	-0.130	38.656	-0.004	-0.004	0.000	0.000	0.000	0.000
146	B	78	SER	0	-0.020	0.101	40.945	0.000	0.000	0.000	0.000	0.000	0.000
147	B	79	SER	0	0.080	-0.090	41.548	-0.005	-0.005	0.000	0.000	0.000	0.000
148	B	79	SER	0	-0.058	0.098	41.878	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	80	THR	0	-0.038	-0.116	41.803	-0.008	-0.008	0.000	0.000	0.000	0.000
150	B	80	THR	0	-0.010	0.095	40.618	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	81	ARG	0	0.102	-0.083	42.833	-0.004	-0.004	0.000	0.000	0.000	0.000
152	B	81	ARG	1	0.857	1.058	41.329	-0.123	-0.123	0.000	0.000	0.000	0.000
153	B	82	GLU	0	0.002	-0.162	44.197	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	82	GLU	-1	-0.978	-0.821	45.878	0.094	0.094	0.000	0.000	0.000	0.000
155	B	83	ARG	0	0.128	-0.072	46.704	-0.005	-0.005	0.000	0.000	0.000	0.000
156	B	83	ARG	1	0.872	1.068	45.739	-0.088	-0.088	0.000	0.000	0.000	0.000
157	B	84	VAL	0	0.100	-0.098	46.563	-0.005	-0.005	0.000	0.000	0.000	0.000
158	B	84	VAL	0	-0.085	0.111	44.490	0.001	0.001	0.000	0.000	0.000	0.000
159	B	85	ARG	0	0.023	-0.127	47.816	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	85	ARG	1	0.875	1.071	46.531	-0.096	-0.096	0.000	0.000	0.000	0.000
161	B	86	GLU	0	0.149	-0.082	50.204	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	86	GLU	-1	-1.065	-0.849	51.577	0.075	0.075	0.000	0.000	0.000	0.000
163	B	87	LEU	0	0.081	-0.125	51.101	-0.004	-0.004	0.000	0.000	0.000	0.000
164	B	87	LEU	0	-0.123	0.101	49.601	0.000	0.000	0.000	0.000	0.000	0.000
165	B	88	LEU	0	0.019	-0.132	51.686	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	88	LEU	0	-0.073	0.086	49.787	0.001	0.001	0.000	0.000	0.000	0.000
167	B	89	ASP	0	0.144	-0.086	53.057	-0.002	-0.002	0.000	0.000	0.000	0.000
168	B	89	ASP	-1	-0.984	-0.840	54.971	0.066	0.066	0.000	0.000	0.000	0.000
169	B	90	ARG	0	0.080	-0.082	55.511	-0.003	-0.003	0.000	0.000	0.000	0.000
170	B	90	ARG	1	0.833	1.042	55.941	-0.063	-0.063	0.000	0.000	0.000	0.000
171	B	91	VAL	0	-0.037	-0.135	56.036	-0.003	-0.003	0.000	0.000	0.000	0.000
172	B	91	VAL	0	-0.077	0.092	54.627	0.000	0.000	0.000	0.000	0.000	0.000
173	B	92	ASP	0	0.127	-0.098	57.460	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	92	ASP	-1	-0.992	-0.833	57.037	0.065	0.065	0.000	0.000	0.000	0.000
175	B	93	ARG	0	0.048	-0.123	58.935	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	93	ARG	1	0.807	1.049	59.636	-0.060	-0.060	0.000	0.000	0.000	0.000
177	B	94	ALA	0	0.026	-0.091	61.311	-0.002	-0.002	0.000	0.000	0.000	0.000
178	B	94	ALA	0	-0.091	0.086	61.722	0.000	0.000	0.000	0.000	0.000	0.000
179	B	95	LEU	0	0.058	-0.114	62.759	0.000	0.000	0.000	0.000	0.000	0.000
180	B	95	LEU	0	-0.083	0.104	62.554	0.000	0.000	0.000	0.000	0.000	0.000
181	B	96	ALA	0	-0.098	-0.138	63.581	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	96	ALA	0	0.065	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)