FMO DATABASE

FMODB ID: G8Q81

Calculation Name: 1T3U-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T3U

Chain ID: A

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	180
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-543514.896993
FMO2-HF: Nuclear repulsion	506186.851045
FMO2-HF: Total energy	-37328.045948
FMO2-MP2: Total energy	-37434.697777

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:6:THR)

Summations of interaction energy for fragment #1(A:6:THR)

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.
-6.482	-1.369	2.254	-3.802	-3.561	-0.007

Interaction energy analysis for fragmet #1(A:6:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.086 / q_NPA : 0.025

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	7	LEU	0	-0.112	0.119	4.333	0.111	0.457	0.002	-0.175	-0.173	0.000
5	A	8	THR	0	0.030	-0.115	3.797	-1.843	-0.166	-0.020	-0.929	-0.727	0.003
6	A	8	THR	0	-0.010	0.110	5.286	0.048	0.066	-0.001	-0.002	-0.014	0.000
7	A	9	VAL	0	0.026	-0.099	6.870	0.284	0.284	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.042	0.111	8.334	0.056	0.056	0.000	0.000	0.000	0.000
9	A	10	GLN	0	0.087	-0.120	10.143	-0.139	-0.139	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.084	0.126	13.789	0.051	0.051	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.101	-0.098	13.634	0.091	0.091	0.000	0.000	0.000	0.000
12	A	11	ILE	0	-0.140	0.074	12.866	0.015	0.015	0.000	0.000	0.000	0.000
13	A	12	LEU	0	0.091	-0.116	15.851	-0.036	-0.036	0.000	0.000	0.000	0.000
14	A	12	LEU	0	-0.155	0.064	19.447	0.009	0.009	0.000	0.000	0.000	0.000
15	A	13	ASP	0	0.039	-0.088	19.067	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	13	ASP	-1	-0.983	-0.866	20.748	-0.184	-0.184	0.000	0.000	0.000	0.000
17	A	14	LYS	0	0.101	-0.097	16.307	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	14	LYS	1	0.861	1.057	15.812	0.316	0.316	0.000	0.000	0.000	0.000
19	A	15	GLU	0	0.094	-0.133	12.259	0.117	0.117	0.000	0.000	0.000	0.000
20	A	15	GLU	-1	-1.019	-0.818	10.995	-1.161	-1.161	0.000	0.000	0.000	0.000
21	A	16	TYR	0	0.076	-0.113	10.062	-0.080	-0.080	0.000	0.000	0.000	0.000
22	A	16	TYR	0	-0.140	0.077	9.834	0.075	0.075	0.000	0.000	0.000	0.000
23	A	17	CYS	0	0.167	-0.092	5.995	0.235	0.235	0.000	0.000	0.000	0.000
24	A	17	CYS	0	-0.137	0.114	5.003	-0.780	-0.750	0.000	0.007	-0.037	0.000
25	A	18	ILE	0	0.035	-0.131	4.895	-0.215	-0.215	0.000	0.000	0.000	0.000
26	A	18	ILE	0	-0.056	0.112	4.628	0.047	0.078	-0.001	-0.008	-0.021	0.000
27	A	19	ASN	0	0.117	-0.073	2.480	-0.516	0.690	2.220	-1.893	-1.532	-0.016
28	A	19	ASN	0	-0.085	0.076	3.802	-0.935	-0.528	0.002	-0.122	-0.287	-0.001
29	A	20	CYS	0	0.022	-0.148	3.279	-1.794	-1.792	0.010	0.043	-0.055	0.000
30	A	20	CYS	0	-0.077	0.117	5.104	0.083	0.136	0.001	-0.017	-0.036	0.000
31	A	21	PRO	0	0.036	-0.065	4.922	2.536	2.637	-0.002	-0.004	-0.096	0.000
32	A	22	ASP	0	0.164	-0.018	6.865	0.530	0.530	0.000	0.000	0.000	0.000
33	A	22	ASP	-1	-0.985	-0.824	5.924	4.920	4.920	0.000	0.000	0.000	0.000
34	A	23	ASP	0	0.042	-0.133	7.663	-0.240	-0.240	0.000	0.000	0.000	0.000
35	A	23	ASP	-1	-1.016	-0.835	11.850	1.256	1.256	0.000	0.000	0.000	0.000
36	A	24	GLU	0	0.011	-0.174	9.357	-0.408	-0.408	0.000	0.000	0.000	0.000
37	A	24	GLU	-1	-0.994	-0.818	8.924	1.724	1.724	0.000	0.000	0.000	0.000
38	A	25	ARG	0	0.143	-0.073	7.740	-0.310	-0.310	0.000	0.000	0.000	0.000
39	A	25	ARG	1	0.860	1.070	3.211	-8.753	-7.511	0.043	-0.702	-0.583	0.007
40	A	26	ALA	0	0.161	-0.078	8.566	-0.292	-0.292	0.000	0.000	0.000	0.000
41	A	26	ALA	0	-0.064	0.112	13.016	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	27	ASN	0	0.027	-0.118	12.117	-0.205	-0.205	0.000	0.000	0.000	0.000
43	A	27	ASN	0	-0.083	0.098	12.798	-0.113	-0.113	0.000	0.000	0.000	0.000
44	A	28	LEU	0	0.110	-0.108	9.415	-0.290	-0.290	0.000	0.000	0.000	0.000
45	A	28	LEU	0	-0.025	0.136	7.449	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	29	GLU	0	0.066	-0.155	10.837	-0.217	-0.217	0.000	0.000	0.000	0.000
47	A	29	GLU	-1	-1.017	-0.839	9.816	0.610	0.610	0.000	0.000	0.000	0.000
48	A	30	SER	0	-0.032	-0.122	11.709	-0.175	-0.175	0.000	0.000	0.000	0.000
49	A	30	SER	0	-0.048	0.077	15.133	-0.033	-0.033	0.000	0.000	0.000	0.000
50	A	31	ALA	0	0.066	-0.101	13.862	-0.116	-0.116	0.000	0.000	0.000	0.000
51	A	31	ALA	0	-0.063	0.130	13.058	0.010	0.010	0.000	0.000	0.000	0.000
52	A	32	ALA	0	0.083	-0.123	12.791	-0.073	-0.073	0.000	0.000	0.000	0.000
53	A	32	ALA	0	-0.038	0.133	11.868	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	33	ARG	0	0.055	-0.095	13.969	-0.090	-0.090	0.000	0.000	0.000	0.000
55	A	33	ARG	1	0.891	1.058	14.909	-0.373	-0.373	0.000	0.000	0.000	0.000
56	A	34	TYR	0	0.128	-0.069	16.920	-0.051	-0.051	0.000	0.000	0.000	0.000
57	A	34	TYR	0	-0.170	0.049	18.040	0.000	0.000	0.000	0.000	0.000	0.000
58	A	35	LEU	0	0.058	-0.107	17.220	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	35	LEU	0	-0.072	0.102	14.776	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	36	ASP	0	0.068	-0.122	17.558	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	36	ASP	-1	-0.868	-0.756	17.308	-0.075	-0.075	0.000	0.000	0.000	0.000
62	A	37	GLY	0	-0.002	-0.094	19.069	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	38	LYS	0	0.156	-0.003	21.798	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	38	LYS	1	0.875	1.099	22.268	-0.076	-0.076	0.000	0.000	0.000	0.000
65	A	39	MET	0	0.032	-0.115	21.808	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	39	MET	0	-0.086	0.096	18.081	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	40	ARG	0	0.040	-0.127	23.060	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	40	ARG	1	0.783	1.037	20.464	0.090	0.090	0.000	0.000	0.000	0.000
69	A	41	GLU	0	0.112	-0.117	25.008	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	41	GLU	-1	-1.042	-0.837	26.651	0.060	0.060	0.000	0.000	0.000	0.000
71	A	42	ILE	0	0.084	-0.101	26.606	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	42	ILE	0	-0.080	0.097	25.065	0.001	0.001	0.000	0.000	0.000	0.000
73	A	43	ARG	0	0.105	-0.086	26.855	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	43	ARG	1	0.827	1.068	24.569	0.092	0.092	0.000	0.000	0.000	0.000
75	A	44	SER	0	-0.064	-0.125	28.211	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	44	SER	0	-0.024	0.090	29.766	0.002	0.002	0.000	0.000	0.000	0.000
77	A	45	SER	0	-0.013	-0.087	30.801	0.000	0.000	0.000	0.000	0.000	0.000
78	A	45	SER	0	-0.064	0.052	31.084	0.003	0.003	0.000	0.000	0.000	0.000
79	A	46	GLY	0	0.001	-0.093	32.186	0.002	0.002	0.000	0.000	0.000	0.000
80	A	47	LYS	0	0.072	-0.004	32.975	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	47	LYS	1	0.865	1.067	33.521	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	48	VAL	0	0.010	-0.133	30.113	0.004	0.004	0.000	0.000	0.000	0.000
83	A	48	VAL	0	-0.063	0.122	28.477	0.001	0.001	0.000	0.000	0.000	0.000
84	A	49	ILE	0	0.042	-0.116	30.410	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	49	ILE	0	-0.022	0.131	32.672	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	50	GLY	0	0.051	-0.076	28.945	0.002	0.002	0.000	0.000	0.000	0.000
87	A	51	ALA	0	0.158	-0.003	24.653	0.017	0.017	0.000	0.000	0.000	0.000
88	A	51	ALA	0	-0.088	0.111	23.624	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	52	ASP	0	0.018	-0.143	23.233	0.003	0.003	0.000	0.000	0.000	0.000
90	A	52	ASP	-1	-0.872	-0.807	24.396	-0.082	-0.082	0.000	0.000	0.000	0.000
91	A	53	ARG	0	0.063	-0.114	24.197	0.014	0.014	0.000	0.000	0.000	0.000
92	A	53	ARG	1	0.869	1.096	28.215	0.023	0.023	0.000	0.000	0.000	0.000
93	A	54	VAL	0	0.086	-0.117	25.379	0.021	0.021	0.000	0.000	0.000	0.000
94	A	54	VAL	0	-0.064	0.113	23.750	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	55	ALA	0	0.118	-0.099	21.041	0.024	0.024	0.000	0.000	0.000	0.000
96	A	55	ALA	0	-0.068	0.118	20.042	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	56	VAL	0	0.049	-0.101	21.303	0.025	0.025	0.000	0.000	0.000	0.000
98	A	56	VAL	0	-0.056	0.113	22.816	0.000	0.000	0.000	0.000	0.000	0.000
99	A	57	MET	0	0.089	-0.096	23.230	0.024	0.024	0.000	0.000	0.000	0.000
100	A	57	MET	0	-0.115	0.091	26.279	0.000	0.000	0.000	0.000	0.000	0.000
101	A	58	ALA	0	0.099	-0.103	21.778	0.020	0.020	0.000	0.000	0.000	0.000
102	A	58	ALA	0	-0.060	0.106	21.146	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	59	ALA	0	0.081	-0.128	19.749	0.033	0.033	0.000	0.000	0.000	0.000
104	A	59	ALA	0	-0.072	0.122	19.436	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	60	LEU	0	0.077	-0.127	20.578	0.037	0.037	0.000	0.000	0.000	0.000
106	A	60	LEU	0	-0.087	0.125	24.958	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	61	ASN	0	0.103	-0.078	23.751	0.017	0.017	0.000	0.000	0.000	0.000
108	A	61	ASN	0	-0.128	0.073	23.749	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	62	ILE	0	0.101	-0.096	19.825	0.004	0.004	0.000	0.000	0.000	0.000
110	A	62	ILE	0	-0.068	0.093	17.015	0.004	0.004	0.000	0.000	0.000	0.000
111	A	63	THR	0	0.014	-0.104	20.779	0.044	0.044	0.000	0.000	0.000	0.000
112	A	63	THR	0	-0.042	0.073	20.467	0.006	0.006	0.000	0.000	0.000	0.000
113	A	64	HIS	0	0.098	-0.083	21.609	0.017	0.017	0.000	0.000	0.000	0.000
114	A	64	HIS	0	-0.096	0.091	25.832	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	65	ASP	0	0.100	-0.068	23.705	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	65	ASP	-1	-0.988	-0.854	22.664	0.190	0.190	0.000	0.000	0.000	0.000
117	A	66	LEU	0	-0.010	-0.166	20.339	0.006	0.006	0.000	0.000	0.000	0.000
118	A	66	LEU	0	-0.059	0.129	17.336	0.009	0.009	0.000	0.000	0.000	0.000
119	A	67	LEU	0	0.084	-0.127	21.595	0.033	0.033	0.000	0.000	0.000	0.000
120	A	67	LEU	0	-0.046	0.148	23.222	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	68	HIS	0	0.168	-0.050	24.336	0.004	0.004	0.000	0.000	0.000	0.000
122	A	68	HIS	0	-0.115	0.098	26.645	0.006	0.006	0.000	0.000	0.000	0.000
123	A	69	ARG	0	0.060	-0.093	23.248	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	69	ARG	1	0.868	1.046	21.424	-0.292	-0.292	0.000	0.000	0.000	0.000
125	A	70	LYS	0	0.108	-0.083	23.400	0.017	0.017	0.000	0.000	0.000	0.000
126	A	70	LYS	1	0.790	1.021	22.306	-0.277	-0.277	0.000	0.000	0.000	0.000
127	A	71	GLU	0	0.049	-0.133	23.972	0.011	0.011	0.000	0.000	0.000	0.000
128	A	71	GLU	-1	-1.023	-0.844	28.055	0.176	0.176	0.000	0.000	0.000	0.000
129	A	72	ARG	0	0.153	-0.071	27.447	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	72	ARG	1	0.798	1.019	26.446	-0.279	-0.279	0.000	0.000	0.000	0.000
131	A	73	LEU	0	0.069	-0.133	24.585	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	73	LEU	0	-0.108	0.121	22.009	0.007	0.007	0.000	0.000	0.000	0.000
133	A	74	ASP	0	0.127	-0.101	26.073	0.007	0.007	0.000	0.000	0.000	0.000
134	A	74	ASP	-1	-0.952	-0.805	25.989	0.284	0.284	0.000	0.000	0.000	0.000
135	A	75	GLN	0	0.016	-0.112	27.942	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	75	GLN	0	-0.093	0.089	31.139	0.002	0.002	0.000	0.000	0.000	0.000
137	A	76	GLU	0	0.105	-0.129	29.647	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	76	GLU	-1	-0.937	-0.788	28.251	0.282	0.282	0.000	0.000	0.000	0.000
139	A	77	SER	0	0.059	-0.079	27.992	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	77	SER	0	-0.051	0.080	27.065	0.000	0.000	0.000	0.000	0.000	0.000
141	A	78	SER	0	0.022	-0.089	29.195	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	78	SER	0	-0.041	0.065	32.051	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	79	SER	0	0.042	-0.082	32.433	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	79	SER	0	-0.050	0.082	33.583	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	80	THR	0	0.004	-0.117	31.894	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	80	THR	0	-0.054	0.089	31.040	0.002	0.002	0.000	0.000	0.000	0.000
147	A	81	ARG	0	0.111	-0.076	32.427	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	81	ARG	1	0.881	1.073	31.894	-0.191	-0.191	0.000	0.000	0.000	0.000
149	A	82	GLU	0	0.007	-0.145	33.613	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	82	GLU	-1	-0.950	-0.811	36.498	0.155	0.155	0.000	0.000	0.000	0.000
151	A	83	ARG	0	0.186	-0.046	36.617	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	83	ARG	1	0.866	1.064	36.681	-0.160	-0.160	0.000	0.000	0.000	0.000
153	A	84	VAL	0	0.033	-0.154	35.546	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	84	VAL	0	-0.084	0.129	33.706	0.002	0.002	0.000	0.000	0.000	0.000
155	A	85	ARG	0	0.109	-0.086	36.977	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	85	ARG	1	0.833	1.060	37.590	-0.151	-0.151	0.000	0.000	0.000	0.000
157	A	86	GLU	0	0.111	-0.105	38.838	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	86	GLU	-1	-0.995	-0.817	41.091	0.133	0.133	0.000	0.000	0.000	0.000
159	A	87	LEU	0	0.012	-0.128	40.503	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	87	LEU	0	-0.101	0.082	38.806	0.000	0.000	0.000	0.000	0.000	0.000
161	A	88	LEU	0	0.066	-0.118	39.986	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	88	LEU	0	-0.069	0.105	36.681	0.001	0.001	0.000	0.000	0.000	0.000
163	A	89	ASP	0	0.113	-0.098	41.195	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	89	ASP	-1	-0.989	-0.838	43.453	0.116	0.116	0.000	0.000	0.000	0.000
165	A	90	ARG	0	0.047	-0.098	44.122	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	90	ARG	1	0.788	0.990	44.356	-0.125	-0.125	0.000	0.000	0.000	0.000
167	A	91	VAL	0	0.064	-0.106	43.993	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	91	VAL	0	-0.102	0.095	42.304	0.001	0.001	0.000	0.000	0.000	0.000
169	A	92	ASP	0	0.075	-0.118	45.015	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	92	ASP	-1	-0.975	-0.831	44.990	0.111	0.111	0.000	0.000	0.000	0.000
171	A	93	ARG	0	0.074	-0.078	46.534	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	93	ARG	1	0.827	1.033	48.921	-0.098	-0.098	0.000	0.000	0.000	0.000
173	A	94	ALA	0	0.072	-0.087	49.004	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	94	ALA	0	-0.072	0.087	48.662	0.001	0.001	0.000	0.000	0.000	0.000
175	A	95	LEU	0	0.002	-0.147	48.968	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	95	LEU	0	-0.100	0.113	45.978	0.001	0.001	0.000	0.000	0.000	0.000
177	A	96	ALA	0	0.081	-0.097	50.241	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	96	ALA	0	-0.089	0.110	51.388	0.000	0.000	0.000	0.000	0.000	0.000
179	A	97	ASN	0	-0.104	-0.114	52.568	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	97	ASN	0	0.005	-0.010	54.665	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:THR)