FMO DATABASE

FMODB ID: Z724N

Calculation Name: 3A7M-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3A7M

Chain ID: A

ChEMBL ID:

UniProt ID: P0A1N2

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	220
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-804979.937214
FMO2-HF: Nuclear repulsion	759333.138294
FMO2-HF: Total energy	-45646.79892
FMO2-MP2: Total energy	-45779.901092

3D Structure Molmil

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:THR)

Summations of interaction energy for fragment #1(A:2: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.
-11.762	-9.581	4.195	-2.5	-3.873	0.019

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.039

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	SER	0	-0.007	0.065	4.399	-0.376	-0.200	-0.001	-0.062	-0.113	0.000
5	A	4	THR	0	0.014	-0.078	2.902	-5.706	-3.322	0.284	-1.288	-1.381	0.012
6	A	4	THR	0	-0.019	0.058	4.165	0.349	0.567	0.004	-0.085	-0.136	0.000
7	A	5	VAL	0	0.086	-0.091	2.628	-1.544	-2.612	0.475	1.327	-0.733	0.001
8	A	5	VAL	0	-0.052	0.111	2.162	-0.217	-0.178	3.421	-2.247	-1.211	0.005
9	A	6	GLU	0	0.104	-0.102	3.442	-0.786	-0.518	0.013	-0.119	-0.162	0.001
10	A	6	GLU	-1	-0.925	-0.812	4.302	-1.767	-1.603	-0.001	-0.026	-0.137	0.000
11	A	7	PHE	0	0.049	-0.075	5.491	-0.363	-0.363	0.000	0.000	0.000	0.000
12	A	7	PHE	0	-0.039	0.096	7.287	0.082	0.082	0.000	0.000	0.000	0.000
13	A	8	ILE	0	0.084	-0.105	7.006	-0.366	-0.366	0.000	0.000	0.000	0.000
14	A	8	ILE	0	-0.092	0.083	7.335	0.017	0.017	0.000	0.000	0.000	0.000
15	A	9	ASN	0	0.068	-0.076	7.437	-0.195	-0.195	0.000	0.000	0.000	0.000
16	A	9	ASN	0	-0.112	0.076	7.428	-0.202	-0.202	0.000	0.000	0.000	0.000
17	A	10	ARG	0	0.151	-0.078	9.041	-0.164	-0.164	0.000	0.000	0.000	0.000
18	A	10	ARG	1	0.773	1.028	8.478	0.552	0.552	0.000	0.000	0.000	0.000
19	A	11	TRP	0	0.110	-0.089	11.274	-0.115	-0.115	0.000	0.000	0.000	0.000
20	A	11	TRP	0	-0.029	0.122	12.342	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	12	GLN	0	0.071	-0.085	12.270	-0.049	-0.049	0.000	0.000	0.000	0.000
22	A	12	GLN	0	-0.078	0.074	10.742	-0.042	-0.042	0.000	0.000	0.000	0.000
23	A	13	ARG	0	0.120	-0.056	13.075	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	13	ARG	1	0.839	1.044	13.500	0.094	0.094	0.000	0.000	0.000	0.000
25	A	14	ILE	0	0.064	-0.121	14.907	-0.056	-0.056	0.000	0.000	0.000	0.000
26	A	14	ILE	0	-0.066	0.108	15.399	0.002	0.002	0.000	0.000	0.000	0.000
27	A	15	ALA	0	0.168	-0.063	16.929	-0.043	-0.043	0.000	0.000	0.000	0.000
28	A	15	ALA	0	-0.068	0.108	17.375	0.012	0.012	0.000	0.000	0.000	0.000
29	A	16	LEU	0	0.038	-0.094	17.593	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	16	LEU	0	-0.112	0.076	15.888	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	17	LEU	0	0.069	-0.106	18.975	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	17	LEU	0	-0.064	0.096	18.766	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	18	SER	0	0.012	-0.076	20.960	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	18	SER	0	0.006	0.081	21.649	0.011	0.011	0.000	0.000	0.000	0.000
35	A	19	GLN	0	0.135	-0.089	22.379	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	19	GLN	0	-0.119	0.090	22.741	0.016	0.016	0.000	0.000	0.000	0.000
37	A	20	SER	0	-0.044	-0.108	23.444	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	20	SER	0	-0.082	0.041	22.733	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	21	LEU	0	0.093	-0.111	25.205	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	21	LEU	0	-0.068	0.110	24.870	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	22	LEU	0	0.135	-0.054	26.955	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	22	LEU	0	-0.137	0.085	27.618	0.003	0.003	0.000	0.000	0.000	0.000
43	A	23	GLU	0	0.081	-0.126	28.262	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	23	GLU	-1	-0.903	-0.786	27.636	0.063	0.063	0.000	0.000	0.000	0.000
45	A	24	LEU	0	0.050	-0.115	29.584	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	24	LEU	0	-0.087	0.090	28.497	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	25	ALA	0	0.131	-0.077	31.432	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	25	ALA	0	-0.038	0.093	32.470	0.001	0.001	0.000	0.000	0.000	0.000
49	A	26	GLN	0	0.020	-0.121	32.884	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	26	GLN	0	-0.095	0.082	31.350	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	27	ARG	0	0.019	-0.092	34.200	0.000	0.000	0.000	0.000	0.000	0.000
52	A	27	ARG	1	0.773	1.001	30.814	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	28	GLY	0	-0.021	-0.096	35.583	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	29	GLU	0	0.068	0.018	34.644	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	29	GLU	-1	-1.032	-0.881	33.764	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	30	TRP	0	0.043	-0.137	33.932	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	30	TRP	0	-0.033	0.099	34.525	0.002	0.002	0.000	0.000	0.000	0.000
58	A	31	ASP	0	0.103	-0.085	34.664	0.001	0.001	0.000	0.000	0.000	0.000
59	A	31	ASP	-1	-0.950	-0.840	36.746	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	32	LEU	0	0.036	-0.123	31.986	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	32	LEU	0	-0.048	0.110	30.935	0.000	0.000	0.000	0.000	0.000	0.000
62	A	33	LEU	0	0.078	-0.095	30.054	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	33	LEU	0	-0.106	0.107	30.037	0.001	0.001	0.000	0.000	0.000	0.000
64	A	34	LEU	0	0.130	-0.071	30.143	0.000	0.000	0.000	0.000	0.000	0.000
65	A	34	LEU	0	-0.098	0.095	34.060	0.000	0.000	0.000	0.000	0.000	0.000
66	A	35	GLN	0	0.025	-0.087	30.859	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	35	GLN	0	-0.137	0.045	30.509	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	36	GLN	0	0.047	-0.116	26.737	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	36	GLN	0	-0.097	0.067	25.541	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	37	GLU	0	0.107	-0.092	25.761	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	37	GLU	-1	-1.006	-0.843	28.570	0.008	0.008	0.000	0.000	0.000	0.000
72	A	38	VAL	0	0.115	-0.099	25.979	0.009	0.009	0.000	0.000	0.000	0.000
73	A	38	VAL	0	-0.051	0.121	26.551	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	39	SER	0	0.056	-0.069	23.550	0.000	0.000	0.000	0.000	0.000	0.000
75	A	39	SER	0	-0.029	0.067	22.939	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	40	TYR	0	0.065	-0.065	21.739	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	40	TYR	0	-0.133	0.037	21.383	0.005	0.005	0.000	0.000	0.000	0.000
78	A	41	LEU	0	0.063	-0.127	21.578	0.015	0.015	0.000	0.000	0.000	0.000
79	A	41	LEU	0	-0.021	0.122	25.327	0.002	0.002	0.000	0.000	0.000	0.000
80	A	42	GLN	0	0.160	-0.046	22.313	0.016	0.016	0.000	0.000	0.000	0.000
81	A	42	GLN	0	-0.123	0.080	20.986	0.002	0.002	0.000	0.000	0.000	0.000
82	A	43	SER	0	0.001	-0.103	18.186	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	43	SER	0	-0.109	0.024	17.444	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	44	ILE	0	0.074	-0.062	17.650	0.004	0.004	0.000	0.000	0.000	0.000
85	A	44	ILE	0	-0.070	0.109	19.188	0.006	0.006	0.000	0.000	0.000	0.000
86	A	45	GLU	0	0.083	-0.120	19.209	0.047	0.047	0.000	0.000	0.000	0.000
87	A	45	GLU	-1	-0.951	-0.831	21.785	0.064	0.064	0.000	0.000	0.000	0.000
88	A	46	THR	0	-0.006	-0.094	17.560	0.032	0.032	0.000	0.000	0.000	0.000
89	A	46	THR	0	-0.106	0.019	15.647	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	47	VAL	0	0.027	-0.115	14.574	-0.047	-0.047	0.000	0.000	0.000	0.000
91	A	47	VAL	0	-0.106	0.100	13.526	0.003	0.003	0.000	0.000	0.000	0.000
92	A	48	MET	0	0.062	-0.120	14.983	0.079	0.079	0.000	0.000	0.000	0.000
93	A	48	MET	0	-0.075	0.101	18.542	0.018	0.018	0.000	0.000	0.000	0.000
94	A	49	GLU	0	0.108	-0.151	17.793	0.037	0.037	0.000	0.000	0.000	0.000
95	A	49	GLU	-1	-0.936	-0.809	17.264	-0.095	-0.095	0.000	0.000	0.000	0.000
96	A	50	LYS	0	-0.068	-0.049	13.072	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	50	LYS	1	0.709	0.998	11.670	0.136	0.136	0.000	0.000	0.000	0.000
98	A	51	GLN	0	0.182	-0.113	12.725	0.047	0.047	0.000	0.000	0.000	0.000
99	A	51	GLN	0	-0.119	0.104	12.189	-0.099	-0.099	0.000	0.000	0.000	0.000
100	A	52	THR	0	-0.009	-0.127	11.328	0.096	0.096	0.000	0.000	0.000	0.000
101	A	52	THR	0	-0.015	0.101	12.593	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	53	PRO	0	-0.068	-0.117	7.474	-0.103	-0.103	0.000	0.000	0.000	0.000
103	A	54	PRO	0	0.024	0.002	7.713	-0.106	-0.106	0.000	0.000	0.000	0.000
104	A	55	GLY	0	0.014	0.007	8.703	-0.260	-0.260	0.000	0.000	0.000	0.000
105	A	56	ILE	0	-0.006	-0.034	9.363	0.556	0.556	0.000	0.000	0.000	0.000
106	A	56	ILE	0	-0.037	0.127	11.079	0.000	0.000	0.000	0.000	0.000	0.000
107	A	57	THR	0	0.051	-0.045	11.147	-0.223	-0.223	0.000	0.000	0.000	0.000
108	A	57	THR	0	0.011	0.072	10.932	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	58	ARG	0	0.246	-0.047	13.269	0.064	0.064	0.000	0.000	0.000	0.000
110	A	58	ARG	1	0.735	0.988	17.470	-0.589	-0.589	0.000	0.000	0.000	0.000
111	A	59	SER	0	0.001	-0.057	14.419	-0.105	-0.105	0.000	0.000	0.000	0.000
112	A	59	SER	0	-0.024	0.043	13.356	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	60	ILE	0	0.080	-0.076	10.921	-0.166	-0.166	0.000	0.000	0.000	0.000
114	A	60	ILE	0	-0.071	0.087	8.436	0.053	0.053	0.000	0.000	0.000	0.000
115	A	61	GLN	0	0.168	-0.050	12.113	-0.040	-0.040	0.000	0.000	0.000	0.000
116	A	61	GLN	0	-0.135	0.070	15.275	0.006	0.006	0.000	0.000	0.000	0.000
117	A	62	ASP	0	0.062	-0.117	15.026	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	62	ASP	-1	-0.915	-0.786	17.532	0.609	0.609	0.000	0.000	0.000	0.000
119	A	63	MET	0	0.145	-0.069	13.984	-0.133	-0.133	0.000	0.000	0.000	0.000
120	A	63	MET	0	-0.117	0.074	12.102	0.075	0.075	0.000	0.000	0.000	0.000
121	A	64	VAL	0	0.053	-0.108	13.333	-0.110	-0.110	0.000	0.000	0.000	0.000
122	A	64	VAL	0	-0.088	0.109	11.229	0.021	0.021	0.000	0.000	0.000	0.000
123	A	65	ALA	0	0.105	-0.100	14.261	-0.091	-0.091	0.000	0.000	0.000	0.000
124	A	65	ALA	0	-0.074	0.115	18.213	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	66	GLY	0	-0.048	-0.126	17.623	-0.079	-0.079	0.000	0.000	0.000	0.000
126	A	67	TYR	0	0.096	0.013	16.180	-0.073	-0.073	0.000	0.000	0.000	0.000
127	A	67	TYR	0	-0.088	0.096	12.726	0.043	0.043	0.000	0.000	0.000	0.000
128	A	68	ILE	0	0.130	-0.069	17.453	-0.072	-0.072	0.000	0.000	0.000	0.000
129	A	68	ILE	0	-0.088	0.090	16.044	0.005	0.005	0.000	0.000	0.000	0.000
130	A	69	LYS	0	0.116	-0.081	18.975	-0.048	-0.048	0.000	0.000	0.000	0.000
131	A	69	LYS	1	0.727	0.980	22.140	-0.242	-0.242	0.000	0.000	0.000	0.000
132	A	70	GLN	0	0.065	-0.102	20.724	-0.034	-0.034	0.000	0.000	0.000	0.000
133	A	70	GLN	0	-0.073	0.093	19.748	0.035	0.035	0.000	0.000	0.000	0.000
134	A	71	THR	0	-0.002	-0.113	20.757	-0.030	-0.030	0.000	0.000	0.000	0.000
135	A	71	THR	0	-0.045	0.072	19.037	0.003	0.003	0.000	0.000	0.000	0.000
136	A	72	LEU	0	0.098	-0.094	21.981	-0.036	-0.036	0.000	0.000	0.000	0.000
137	A	72	LEU	0	-0.087	0.112	23.356	0.004	0.004	0.000	0.000	0.000	0.000
138	A	73	ASP	0	0.085	-0.124	24.429	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	73	ASP	-1	-0.892	-0.773	26.133	0.220	0.220	0.000	0.000	0.000	0.000
140	A	74	ASN	0	0.077	-0.100	25.274	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	74	ASN	0	-0.104	0.090	23.723	0.011	0.011	0.000	0.000	0.000	0.000
142	A	75	GLU	0	0.139	-0.105	26.014	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	75	GLU	-1	-0.889	-0.757	24.721	0.107	0.107	0.000	0.000	0.000	0.000
144	A	76	GLN	0	0.074	-0.083	27.674	-0.017	-0.017	0.000	0.000	0.000	0.000
145	A	76	GLN	0	-0.079	0.104	29.497	0.011	0.011	0.000	0.000	0.000	0.000
146	A	77	LEU	0	0.013	-0.144	29.918	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	77	LEU	0	-0.074	0.112	29.369	0.000	0.000	0.000	0.000	0.000	0.000
148	A	78	LEU	0	0.132	-0.086	30.236	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	78	LEU	0	-0.126	0.111	28.773	0.000	0.000	0.000	0.000	0.000	0.000
150	A	79	LYS	0	-0.007	-0.146	31.533	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	79	LYS	1	0.822	1.040	28.648	-0.083	-0.083	0.000	0.000	0.000	0.000
152	A	80	GLY	0	0.026	-0.096	33.425	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	81	LEU	0	0.084	0.022	35.078	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	81	LEU	0	-0.071	0.096	33.425	0.000	0.000	0.000	0.000	0.000	0.000
155	A	82	LEU	0	0.151	-0.084	35.472	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	82	LEU	0	-0.096	0.105	34.050	0.000	0.000	0.000	0.000	0.000	0.000
157	A	83	GLN	0	0.083	-0.122	36.876	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	83	GLN	0	-0.116	0.076	38.033	0.002	0.002	0.000	0.000	0.000	0.000
159	A	84	GLN	0	0.112	-0.097	39.156	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	84	GLN	0	-0.094	0.110	40.454	0.001	0.001	0.000	0.000	0.000	0.000
161	A	85	ARG	0	0.076	-0.098	40.168	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	85	ARG	1	0.725	0.998	39.644	-0.024	-0.024	0.000	0.000	0.000	0.000
163	A	86	LEU	0	0.070	-0.104	41.052	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	86	LEU	0	-0.061	0.110	39.149	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	87	ASP	0	0.087	-0.096	42.775	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	87	ASP	-1	-0.965	-0.820	43.927	0.048	0.048	0.000	0.000	0.000	0.000
167	A	88	GLU	0	0.062	-0.133	45.096	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	88	GLU	-1	-0.888	-0.776	44.527	0.030	0.030	0.000	0.000	0.000	0.000
169	A	89	LEU	0	0.059	-0.126	45.632	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	89	LEU	0	-0.061	0.109	43.068	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	90	SER	0	0.019	-0.088	46.882	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	90	SER	0	-0.083	0.045	46.238	0.000	0.000	0.000	0.000	0.000	0.000
173	A	91	SER	0	-0.008	-0.111	48.676	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	91	SER	0	-0.036	0.079	50.008	0.001	0.001	0.000	0.000	0.000	0.000
175	A	92	LEU	0	-0.047	-0.115	50.505	0.000	0.000	0.000	0.000	0.000	0.000
176	A	92	LEU	0	-0.080	0.093	49.265	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	93	ILE	0	0.074	-0.084	51.138	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	93	ILE	0	-0.106	0.097	48.504	0.000	0.000	0.000	0.000	0.000	0.000
179	A	94	GLY	0	0.016	-0.081	52.630	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	95	GLN	0	0.059	-0.019	53.378	0.000	0.000	0.000	0.000	0.000	0.000
181	A	95	GLN	0	-0.093	0.078	52.639	0.001	0.001	0.000	0.000	0.000	0.000
182	A	96	SER	0	0.070	-0.035	54.301	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	96	SER	0	-0.025	0.056	53.930	0.000	0.000	0.000	0.000	0.000	0.000
184	A	97	THR	0	0.059	-0.090	56.196	0.002	0.002	0.000	0.000	0.000	0.000
185	A	97	THR	0	0.002	0.076	59.824	0.000	0.000	0.000	0.000	0.000	0.000
186	A	98	ARG	0	0.076	-0.053	56.042	0.001	0.001	0.000	0.000	0.000	0.000
187	A	98	ARG	1	0.919	1.066	54.821	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	99	GLN	0	0.194	-0.070	53.102	0.002	0.002	0.000	0.000	0.000	0.000
189	A	99	GLN	0	-0.066	0.133	49.669	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	100	LYS	0	0.101	-0.101	53.825	0.002	0.002	0.000	0.000	0.000	0.000
191	A	100	LYS	1	0.875	1.079	56.725	-0.022	-0.022	0.000	0.000	0.000	0.000
192	A	101	SER	0	0.019	-0.083	56.460	0.002	0.002	0.000	0.000	0.000	0.000
193	A	101	SER	0	-0.058	0.061	58.169	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	102	LEU	0	0.008	-0.112	53.665	0.001	0.001	0.000	0.000	0.000	0.000
195	A	102	LEU	0	-0.083	0.105	52.362	0.000	0.000	0.000	0.000	0.000	0.000
196	A	103	ASN	0	0.127	-0.059	52.113	0.002	0.002	0.000	0.000	0.000	0.000
197	A	103	ASN	0	-0.108	0.063	50.530	0.002	0.002	0.000	0.000	0.000	0.000
198	A	104	ASN	0	0.115	-0.065	53.077	0.003	0.003	0.000	0.000	0.000	0.000
199	A	104	ASN	0	-0.112	0.060	57.632	0.000	0.000	0.000	0.000	0.000	0.000
200	A	105	ALA	0	0.104	-0.087	55.864	0.001	0.001	0.000	0.000	0.000	0.000
201	A	105	ALA	0	-0.088	0.100	54.974	0.000	0.000	0.000	0.000	0.000	0.000
202	A	106	TYR	0	0.088	-0.091	51.126	0.001	0.001	0.000	0.000	0.000	0.000
203	A	106	TYR	0	-0.061	0.108	46.477	0.000	0.000	0.000	0.000	0.000	0.000
204	A	107	GLY	0	0.017	-0.104	52.212	0.003	0.003	0.000	0.000	0.000	0.000
205	A	108	ARG	0	0.147	0.041	53.348	0.002	0.002	0.000	0.000	0.000	0.000
206	A	108	ARG	1	0.812	1.054	57.018	-0.035	-0.035	0.000	0.000	0.000	0.000
207	A	109	LEU	0	0.067	-0.103	53.388	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	109	LEU	0	-0.114	0.080	50.829	0.000	0.000	0.000	0.000	0.000	0.000
209	A	110	SER	0	0.061	-0.061	50.412	0.001	0.001	0.000	0.000	0.000	0.000
210	A	110	SER	0	-0.066	0.069	49.635	0.000	0.000	0.000	0.000	0.000	0.000
211	A	111	GLY	0	-0.048	-0.115	51.528	0.002	0.002	0.000	0.000	0.000	0.000
212	A	112	MET	0	0.099	-0.029	54.229	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	112	MET	0	-0.123	0.093	55.244	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	113	LEU	0	0.047	-0.083	54.612	0.003	0.003	0.000	0.000	0.000	0.000
215	A	113	LEU	0	-0.079	0.098	56.657	0.000	0.000	0.000	0.000	0.000	0.000
216	A	114	LEU	0	0.075	-0.121	55.451	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	114	LEU	0	-0.069	0.101	52.852	0.000	0.000	0.000	0.000	0.000	0.000
218	A	115	VAL	0	0.022	-0.122	56.705	0.002	0.002	0.000	0.000	0.000	0.000
219	A	115	VAL	0	-0.048	0.114	59.494	0.000	0.000	0.000	0.000	0.000	0.000
220	A	116	PRO	0	-0.025	-0.090	57.031	-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:2:THR)