FMO DATABASE

FMODB ID: RQ178

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	OptAll
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	-805319.851784
FMO2-HF: Nuclear repulsion	759672.585741
FMO2-HF: Total energy	-45647.266043
FMO2-MP2: Total energy	-45780.225518

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.
-9.268	-5.927	1.039	-1.866	-2.515	0.007

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 : 0.066 / q_NPA : 0.048

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	0.019	0.088	4.478	-0.463	-0.257	-0.001	-0.069	-0.136	0.000
5	A	4	THR	0	-0.019	-0.077	3.405	-4.511	-2.443	0.027	-1.117	-0.978	0.005
6	A	4	THR	0	-0.008	0.058	4.865	0.686	0.772	-0.001	-0.010	-0.076	0.000
7	A	5	VAL	0	0.088	-0.079	2.987	-1.381	-1.283	0.110	0.205	-0.413	0.000
8	A	5	VAL	0	-0.054	0.104	2.601	-0.389	0.069	0.904	-0.685	-0.677	0.002
9	A	6	GLU	0	0.105	-0.091	3.884	-0.510	-0.232	0.001	-0.174	-0.105	0.000
10	A	6	GLU	-1	-0.927	-0.811	4.618	-1.861	-1.714	-0.001	-0.016	-0.130	0.000
11	A	7	PHE	0	0.076	-0.077	5.948	-0.206	-0.206	0.000	0.000	0.000	0.000
12	A	7	PHE	0	-0.046	0.096	7.738	0.105	0.105	0.000	0.000	0.000	0.000
13	A	8	ILE	0	0.101	-0.089	7.474	-0.225	-0.225	0.000	0.000	0.000	0.000
14	A	8	ILE	0	-0.098	0.087	7.379	0.020	0.020	0.000	0.000	0.000	0.000
15	A	9	ASN	0	0.086	-0.082	7.989	-0.094	-0.094	0.000	0.000	0.000	0.000
16	A	9	ASN	0	-0.114	0.069	8.232	-0.167	-0.167	0.000	0.000	0.000	0.000
17	A	10	ARG	0	0.096	-0.091	9.622	-0.090	-0.090	0.000	0.000	0.000	0.000
18	A	10	ARG	1	0.767	1.006	8.324	0.797	0.797	0.000	0.000	0.000	0.000
19	A	11	TRP	0	0.102	-0.092	11.649	-0.074	-0.074	0.000	0.000	0.000	0.000
20	A	11	TRP	0	-0.041	0.119	12.671	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	12	GLN	0	0.096	-0.093	12.699	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	12	GLN	0	-0.081	0.079	11.334	-0.058	-0.058	0.000	0.000	0.000	0.000
23	A	13	ARG	0	0.123	-0.063	13.661	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	13	ARG	1	0.826	1.044	13.996	0.191	0.191	0.000	0.000	0.000	0.000
25	A	14	ILE	0	0.087	-0.104	15.519	-0.032	-0.032	0.000	0.000	0.000	0.000
26	A	14	ILE	0	-0.085	0.109	15.726	0.001	0.001	0.000	0.000	0.000	0.000
27	A	15	ALA	0	0.181	-0.066	17.384	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	15	ALA	0	-0.086	0.105	17.840	0.010	0.010	0.000	0.000	0.000	0.000
29	A	16	LEU	0	0.065	-0.096	18.278	0.000	0.000	0.000	0.000	0.000	0.000
30	A	16	LEU	0	-0.086	0.093	16.523	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	17	LEU	0	0.047	-0.099	19.704	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	17	LEU	0	-0.061	0.100	19.087	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	18	SER	0	0.023	-0.075	21.630	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	18	SER	0	-0.015	0.072	22.095	0.012	0.012	0.000	0.000	0.000	0.000
35	A	19	GLN	0	0.120	-0.095	23.077	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	19	GLN	0	-0.122	0.080	23.289	0.014	0.014	0.000	0.000	0.000	0.000
37	A	20	SER	0	0.010	-0.104	24.094	0.002	0.002	0.000	0.000	0.000	0.000
38	A	20	SER	0	-0.077	0.048	23.340	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	21	LEU	0	0.061	-0.098	25.827	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	21	LEU	0	-0.073	0.103	25.449	0.000	0.000	0.000	0.000	0.000	0.000
41	A	22	LEU	0	0.124	-0.064	27.530	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	22	LEU	0	-0.115	0.091	28.163	0.003	0.003	0.000	0.000	0.000	0.000
43	A	23	GLU	0	0.099	-0.119	28.766	0.001	0.001	0.000	0.000	0.000	0.000
44	A	23	GLU	-1	-0.920	-0.785	27.979	0.020	0.020	0.000	0.000	0.000	0.000
45	A	24	LEU	0	0.057	-0.105	30.054	0.000	0.000	0.000	0.000	0.000	0.000
46	A	24	LEU	0	-0.095	0.088	28.965	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	25	ALA	0	0.097	-0.086	31.875	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	25	ALA	0	-0.052	0.092	32.681	0.001	0.001	0.000	0.000	0.000	0.000
49	A	26	GLN	0	0.020	-0.130	33.360	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	26	GLN	0	-0.095	0.078	31.955	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	27	ARG	0	0.025	-0.094	34.563	0.002	0.002	0.000	0.000	0.000	0.000
52	A	27	ARG	1	0.780	1.004	31.066	0.000	0.000	0.000	0.000	0.000	0.000
53	A	28	GLY	0	-0.003	-0.091	36.286	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	29	GLU	0	0.063	0.025	34.872	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	29	GLU	-1	-1.016	-0.877	34.049	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	30	TRP	0	0.071	-0.108	34.574	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	30	TRP	0	-0.053	0.094	34.780	0.001	0.001	0.000	0.000	0.000	0.000
58	A	31	ASP	0	0.122	-0.104	35.040	0.000	0.000	0.000	0.000	0.000	0.000
59	A	31	ASP	-1	-0.935	-0.837	37.341	-0.032	-0.032	0.000	0.000	0.000	0.000
60	A	32	LEU	0	0.021	-0.114	32.678	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	32	LEU	0	-0.054	0.108	31.643	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	33	LEU	0	0.074	-0.107	30.504	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	33	LEU	0	-0.118	0.097	30.653	0.001	0.001	0.000	0.000	0.000	0.000
64	A	34	LEU	0	0.099	-0.087	30.616	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	34	LEU	0	-0.092	0.100	34.367	0.000	0.000	0.000	0.000	0.000	0.000
66	A	35	GLN	0	0.048	-0.092	31.271	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	35	GLN	0	-0.138	0.043	30.951	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	36	GLN	0	0.048	-0.100	27.231	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	36	GLN	0	-0.099	0.082	25.760	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	37	GLU	0	0.109	-0.113	26.199	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	37	GLU	-1	-1.006	-0.837	29.181	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	38	VAL	0	0.091	-0.112	26.597	0.007	0.007	0.000	0.000	0.000	0.000
73	A	38	VAL	0	-0.045	0.126	27.019	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	39	SER	0	0.040	-0.079	23.945	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	39	SER	0	-0.024	0.079	23.423	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	40	TYR	0	0.074	-0.064	22.160	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	40	TYR	0	-0.132	0.037	21.602	0.003	0.003	0.000	0.000	0.000	0.000
78	A	41	LEU	0	0.061	-0.112	22.072	0.007	0.007	0.000	0.000	0.000	0.000
79	A	41	LEU	0	-0.045	0.117	25.798	0.001	0.001	0.000	0.000	0.000	0.000
80	A	42	GLN	0	0.174	-0.079	22.647	0.015	0.015	0.000	0.000	0.000	0.000
81	A	42	GLN	0	-0.102	0.102	20.703	0.008	0.008	0.000	0.000	0.000	0.000
82	A	43	SER	0	-0.007	-0.091	18.715	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	43	SER	0	-0.105	0.031	18.264	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	44	ILE	0	0.092	-0.055	17.866	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	44	ILE	0	-0.074	0.105	19.447	0.005	0.005	0.000	0.000	0.000	0.000
86	A	45	GLU	0	0.092	-0.111	19.008	0.035	0.035	0.000	0.000	0.000	0.000
87	A	45	GLU	-1	-0.959	-0.839	22.003	0.014	0.014	0.000	0.000	0.000	0.000
88	A	46	THR	0	-0.004	-0.089	17.822	0.026	0.026	0.000	0.000	0.000	0.000
89	A	46	THR	0	-0.106	0.020	15.824	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	47	VAL	0	0.063	-0.096	14.651	-0.074	-0.074	0.000	0.000	0.000	0.000
91	A	47	VAL	0	-0.094	0.094	13.430	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	48	MET	0	0.113	-0.095	15.333	0.060	0.060	0.000	0.000	0.000	0.000
93	A	48	MET	0	-0.099	0.097	18.966	0.017	0.017	0.000	0.000	0.000	0.000
94	A	49	GLU	0	0.095	-0.134	17.992	0.047	0.047	0.000	0.000	0.000	0.000
95	A	49	GLU	-1	-0.956	-0.815	17.366	-0.156	-0.156	0.000	0.000	0.000	0.000
96	A	50	LYS	0	-0.031	-0.109	13.239	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	50	LYS	1	0.643	0.966	12.313	0.198	0.198	0.000	0.000	0.000	0.000
98	A	51	GLN	0	0.176	-0.093	13.216	0.074	0.074	0.000	0.000	0.000	0.000
99	A	51	GLN	0	-0.126	0.106	12.317	-0.104	-0.104	0.000	0.000	0.000	0.000
100	A	52	THR	0	0.022	-0.107	11.359	0.039	0.039	0.000	0.000	0.000	0.000
101	A	52	THR	0	-0.030	0.093	12.542	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	53	PRO	0	-0.075	-0.107	7.407	-0.047	-0.047	0.000	0.000	0.000	0.000
103	A	54	PRO	0	0.041	-0.002	7.771	-0.049	-0.049	0.000	0.000	0.000	0.000
104	A	55	GLY	0	-0.012	-0.002	8.398	-0.193	-0.193	0.000	0.000	0.000	0.000
105	A	56	ILE	0	-0.002	-0.043	9.335	0.465	0.465	0.000	0.000	0.000	0.000
106	A	56	ILE	0	-0.052	0.131	11.528	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	57	THR	0	0.097	-0.046	11.370	-0.222	-0.222	0.000	0.000	0.000	0.000
108	A	57	THR	0	-0.022	0.058	11.046	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	58	ARG	0	0.191	-0.048	13.353	0.037	0.037	0.000	0.000	0.000	0.000
110	A	58	ARG	1	0.743	0.979	17.735	-0.538	-0.538	0.000	0.000	0.000	0.000
111	A	59	SER	0	0.015	-0.086	14.490	-0.099	-0.099	0.000	0.000	0.000	0.000
112	A	59	SER	0	-0.027	0.050	13.495	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	60	ILE	0	0.054	-0.078	11.220	-0.138	-0.138	0.000	0.000	0.000	0.000
114	A	60	ILE	0	-0.074	0.088	8.704	0.053	0.053	0.000	0.000	0.000	0.000
115	A	61	GLN	0	0.193	-0.045	12.209	-0.064	-0.064	0.000	0.000	0.000	0.000
116	A	61	GLN	0	-0.133	0.078	15.645	0.023	0.023	0.000	0.000	0.000	0.000
117	A	62	ASP	0	0.087	-0.108	15.351	-0.052	-0.052	0.000	0.000	0.000	0.000
118	A	62	ASP	-1	-0.896	-0.772	17.761	0.538	0.538	0.000	0.000	0.000	0.000
119	A	63	MET	0	0.112	-0.061	14.071	-0.118	-0.118	0.000	0.000	0.000	0.000
120	A	63	MET	0	-0.101	0.083	12.179	0.061	0.061	0.000	0.000	0.000	0.000
121	A	64	VAL	0	0.048	-0.109	13.523	-0.107	-0.107	0.000	0.000	0.000	0.000
122	A	64	VAL	0	-0.077	0.110	11.400	0.016	0.016	0.000	0.000	0.000	0.000
123	A	65	ALA	0	0.102	-0.111	14.494	-0.085	-0.085	0.000	0.000	0.000	0.000
124	A	65	ALA	0	-0.080	0.113	18.486	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	66	GLY	0	-0.041	-0.115	18.002	-0.065	-0.065	0.000	0.000	0.000	0.000
126	A	67	TYR	0	0.080	0.010	16.258	-0.061	-0.061	0.000	0.000	0.000	0.000
127	A	67	TYR	0	-0.077	0.092	13.017	0.026	0.026	0.000	0.000	0.000	0.000
128	A	68	ILE	0	0.143	-0.061	17.701	-0.061	-0.061	0.000	0.000	0.000	0.000
129	A	68	ILE	0	-0.102	0.089	16.273	0.004	0.004	0.000	0.000	0.000	0.000
130	A	69	LYS	0	0.112	-0.093	19.174	-0.041	-0.041	0.000	0.000	0.000	0.000
131	A	69	LYS	1	0.726	0.972	22.557	-0.190	-0.190	0.000	0.000	0.000	0.000
132	A	70	GLN	0	0.095	-0.073	21.114	-0.029	-0.029	0.000	0.000	0.000	0.000
133	A	70	GLN	0	-0.091	0.091	19.934	0.028	0.028	0.000	0.000	0.000	0.000
134	A	71	THR	0	0.000	-0.088	20.935	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	71	THR	0	-0.057	0.069	19.325	0.003	0.003	0.000	0.000	0.000	0.000
136	A	72	LEU	0	0.169	-0.076	22.304	-0.029	-0.029	0.000	0.000	0.000	0.000
137	A	72	LEU	0	-0.111	0.100	23.957	0.004	0.004	0.000	0.000	0.000	0.000
138	A	73	ASP	0	0.102	-0.111	24.920	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	73	ASP	-1	-0.915	-0.789	26.044	0.172	0.172	0.000	0.000	0.000	0.000
140	A	74	ASN	0	0.065	-0.105	25.570	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	74	ASN	0	-0.113	0.076	24.235	0.011	0.011	0.000	0.000	0.000	0.000
142	A	75	GLU	0	0.137	-0.114	26.266	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	75	GLU	-1	-0.878	-0.747	24.980	0.056	0.056	0.000	0.000	0.000	0.000
144	A	76	GLN	0	0.088	-0.080	27.842	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	76	GLN	0	-0.098	0.094	29.770	0.009	0.009	0.000	0.000	0.000	0.000
146	A	77	LEU	0	0.008	-0.136	30.383	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	77	LEU	0	-0.075	0.104	29.728	0.000	0.000	0.000	0.000	0.000	0.000
148	A	78	LEU	0	0.130	-0.081	30.568	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	78	LEU	0	-0.117	0.113	28.800	0.000	0.000	0.000	0.000	0.000	0.000
150	A	79	LYS	0	0.000	-0.145	31.884	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	79	LYS	1	0.805	1.020	28.835	-0.048	-0.048	0.000	0.000	0.000	0.000
152	A	80	GLY	0	0.015	-0.085	33.857	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	81	LEU	0	0.074	0.001	35.469	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	81	LEU	0	-0.062	0.104	33.821	0.000	0.000	0.000	0.000	0.000	0.000
155	A	82	LEU	0	0.135	-0.078	35.781	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	82	LEU	0	-0.103	0.100	34.370	0.000	0.000	0.000	0.000	0.000	0.000
157	A	83	GLN	0	0.094	-0.110	37.127	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	83	GLN	0	-0.145	0.062	38.620	0.001	0.001	0.000	0.000	0.000	0.000
159	A	84	GLN	0	0.147	-0.080	39.640	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	84	GLN	0	-0.115	0.096	40.533	0.002	0.002	0.000	0.000	0.000	0.000
161	A	85	ARG	0	0.065	-0.121	40.414	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	85	ARG	1	0.727	1.002	39.751	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	86	LEU	0	0.070	-0.111	41.523	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	86	LEU	0	-0.056	0.115	39.609	0.000	0.000	0.000	0.000	0.000	0.000
165	A	87	ASP	0	0.081	-0.085	43.182	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	87	ASP	-1	-0.938	-0.813	43.830	0.029	0.029	0.000	0.000	0.000	0.000
167	A	88	GLU	0	0.068	-0.119	45.604	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	88	GLU	-1	-0.897	-0.776	44.700	0.012	0.012	0.000	0.000	0.000	0.000
169	A	89	LEU	0	0.073	-0.110	46.039	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	89	LEU	0	-0.071	0.109	43.555	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	90	SER	0	0.060	-0.101	47.200	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	90	SER	0	-0.078	0.047	46.483	0.000	0.000	0.000	0.000	0.000	0.000
173	A	91	SER	0	-0.037	-0.108	48.984	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	91	SER	0	-0.040	0.072	50.521	0.001	0.001	0.000	0.000	0.000	0.000
175	A	92	LEU	0	-0.022	-0.118	50.795	0.001	0.001	0.000	0.000	0.000	0.000
176	A	92	LEU	0	-0.077	0.103	49.499	0.000	0.000	0.000	0.000	0.000	0.000
177	A	93	ILE	0	0.053	-0.093	51.352	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	93	ILE	0	-0.100	0.099	48.687	0.000	0.000	0.000	0.000	0.000	0.000
179	A	94	GLY	0	-0.006	-0.092	52.748	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	95	GLN	0	0.059	-0.052	53.112	0.000	0.000	0.000	0.000	0.000	0.000
181	A	95	GLN	0	-0.067	0.114	52.780	0.001	0.001	0.000	0.000	0.000	0.000
182	A	96	SER	0	0.057	-0.051	54.895	0.000	0.000	0.000	0.000	0.000	0.000
183	A	96	SER	0	-0.020	0.068	54.537	0.000	0.000	0.000	0.000	0.000	0.000
184	A	97	THR	0	0.057	-0.074	56.893	0.002	0.002	0.000	0.000	0.000	0.000
185	A	97	THR	0	-0.003	0.071	60.424	0.000	0.000	0.000	0.000	0.000	0.000
186	A	98	ARG	0	0.071	-0.057	56.619	0.002	0.002	0.000	0.000	0.000	0.000
187	A	98	ARG	1	0.929	1.070	55.409	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	99	GLN	0	0.220	-0.047	53.539	0.002	0.002	0.000	0.000	0.000	0.000
189	A	99	GLN	0	-0.068	0.130	50.503	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	100	LYS	0	0.119	-0.092	54.208	0.002	0.002	0.000	0.000	0.000	0.000
191	A	100	LYS	1	0.833	1.064	57.055	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	101	SER	0	0.022	-0.078	56.666	0.002	0.002	0.000	0.000	0.000	0.000
193	A	101	SER	0	-0.070	0.047	58.238	0.000	0.000	0.000	0.000	0.000	0.000
194	A	102	LEU	0	0.040	-0.099	53.705	0.001	0.001	0.000	0.000	0.000	0.000
195	A	102	LEU	0	-0.082	0.102	52.397	0.000	0.000	0.000	0.000	0.000	0.000
196	A	103	ASN	0	0.128	-0.054	52.460	0.002	0.002	0.000	0.000	0.000	0.000
197	A	103	ASN	0	-0.113	0.055	50.988	0.001	0.001	0.000	0.000	0.000	0.000
198	A	104	ASN	0	0.118	-0.051	53.427	0.002	0.002	0.000	0.000	0.000	0.000
199	A	104	ASN	0	-0.122	0.055	58.132	0.000	0.000	0.000	0.000	0.000	0.000
200	A	105	ALA	0	0.114	-0.081	56.103	0.002	0.002	0.000	0.000	0.000	0.000
201	A	105	ALA	0	-0.096	0.094	55.262	0.000	0.000	0.000	0.000	0.000	0.000
202	A	106	TYR	0	0.095	-0.098	51.334	0.002	0.002	0.000	0.000	0.000	0.000
203	A	106	TYR	0	-0.059	0.112	46.712	0.000	0.000	0.000	0.000	0.000	0.000
204	A	107	GLY	0	0.012	-0.091	52.361	0.003	0.003	0.000	0.000	0.000	0.000
205	A	108	ARG	0	0.124	0.029	53.738	0.002	0.002	0.000	0.000	0.000	0.000
206	A	108	ARG	1	0.787	1.030	57.293	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	109	LEU	0	0.089	-0.099	53.766	0.000	0.000	0.000	0.000	0.000	0.000
208	A	109	LEU	0	-0.107	0.091	51.427	0.000	0.000	0.000	0.000	0.000	0.000
209	A	110	SER	0	-0.003	-0.102	50.774	0.002	0.002	0.000	0.000	0.000	0.000
210	A	110	SER	0	-0.071	0.059	50.095	0.000	0.000	0.000	0.000	0.000	0.000
211	A	111	GLY	0	-0.005	-0.103	51.910	0.002	0.002	0.000	0.000	0.000	0.000
212	A	112	MET	0	0.097	-0.010	54.802	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	112	MET	0	-0.139	0.095	55.482	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	113	LEU	0	0.091	-0.075	55.116	0.002	0.002	0.000	0.000	0.000	0.000
215	A	113	LEU	0	-0.076	0.089	56.821	0.000	0.000	0.000	0.000	0.000	0.000
216	A	114	LEU	0	0.029	-0.141	55.998	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	114	LEU	0	-0.053	0.113	53.327	0.000	0.000	0.000	0.000	0.000	0.000
218	A	115	VAL	0	0.038	-0.107	57.215	0.002	0.002	0.000	0.000	0.000	0.000
219	A	115	VAL	0	-0.068	0.115	60.006	0.000	0.000	0.000	0.000	0.000	0.000
220	A	116	PRO	0	-0.011	-0.101	56.965	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)