FMO DATABASE

FMODB ID: 8NRLY

Calculation Name: 2R2C-B-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2R2C

Chain ID: B

ChEMBL ID:

UniProt ID: Q9S3Q1

Base Structure: X-ray

Registration Date: 2025-07-09

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	209
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-846150.946724
FMO2-HF: Nuclear repulsion	803503.940014
FMO2-HF: Total energy	-42647.00671
FMO2-MP2: Total energy	-42772.987462

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(B:53:ALA)

Summations of interaction energy for fragment #1(B:53:ALA)

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.
-0.429	1.678	-0.004	-0.773	-1.327	0.005

Interaction energy analysis for fragmet #1(B:53:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.181 / q_NPA : 0.017

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	54	LYS	1	0.851	1.077	3.924	-2.358	-1.950	0.005	-0.184	-0.229	0.001
5	B	55	ILE	0	0.042	-0.114	3.602	-1.521	0.035	-0.007	-0.867	-0.681	0.004
6	B	55	ILE	0	-0.052	0.105	5.052	0.184	0.184	0.000	0.000	0.000	0.000
7	B	56	ASN	0	0.088	-0.057	4.744	-0.805	-0.668	-0.002	-0.009	-0.126	0.000
8	B	56	ASN	0	-0.134	0.061	5.071	-0.698	-0.650	-0.001	-0.002	-0.044	0.000
9	B	57	ILE	0	0.076	-0.104	6.783	0.307	0.307	0.000	0.000	0.000	0.000
10	B	57	ILE	0	-0.084	0.100	9.312	0.039	0.039	0.000	0.000	0.000	0.000
11	B	58	PHE	0	0.073	-0.091	10.099	-0.096	-0.096	0.000	0.000	0.000	0.000
12	B	58	PHE	0	-0.127	0.062	9.798	-0.058	-0.058	0.000	0.000	0.000	0.000
13	B	59	ALA	0	0.095	-0.093	13.014	0.062	0.062	0.000	0.000	0.000	0.000
14	B	59	ALA	0	-0.028	0.107	15.947	0.015	0.015	0.000	0.000	0.000	0.000
15	B	60	VAL	0	0.017	-0.109	16.527	-0.043	-0.043	0.000	0.000	0.000	0.000
16	B	60	VAL	0	-0.036	0.104	18.813	-0.001	-0.001	0.000	0.000	0.000	0.000
17	B	61	ALA	0	0.086	-0.108	19.935	0.013	0.013	0.000	0.000	0.000	0.000
18	B	61	ALA	0	-0.037	0.127	21.769	0.005	0.005	0.000	0.000	0.000	0.000
19	B	62	GLU	0	0.038	-0.119	22.828	-0.011	-0.011	0.000	0.000	0.000	0.000
20	B	62	GLU	-1	-1.012	-0.860	25.847	-0.241	-0.241	0.000	0.000	0.000	0.000
21	B	63	TYR	0	0.126	-0.099	26.426	0.006	0.006	0.000	0.000	0.000	0.000
22	B	63	TYR	0	-0.109	0.083	29.183	0.004	0.004	0.000	0.000	0.000	0.000
23	B	64	THR	0	-0.007	-0.086	29.967	-0.009	-0.009	0.000	0.000	0.000	0.000
24	B	64	THR	0	-0.070	0.030	29.759	0.002	0.002	0.000	0.000	0.000	0.000
25	B	65	ASP	0	0.087	-0.096	32.177	0.001	0.001	0.000	0.000	0.000	0.000
26	B	65	ASP	-1	-0.965	-0.837	35.625	-0.091	-0.091	0.000	0.000	0.000	0.000
27	B	66	THR	0	-0.017	-0.075	33.924	-0.007	-0.007	0.000	0.000	0.000	0.000
28	B	66	THR	0	-0.035	0.066	37.206	0.001	0.001	0.000	0.000	0.000	0.000
29	B	67	GLN	0	0.043	-0.106	33.674	-0.005	-0.005	0.000	0.000	0.000	0.000
30	B	67	GLN	0	-0.130	0.083	34.631	0.002	0.002	0.000	0.000	0.000	0.000
31	B	68	LYS	0	0.152	-0.103	32.189	0.008	0.008	0.000	0.000	0.000	0.000
32	B	68	LYS	1	0.854	1.068	32.805	0.080	0.080	0.000	0.000	0.000	0.000
33	B	69	ILE	0	0.035	-0.083	27.837	-0.005	-0.005	0.000	0.000	0.000	0.000
34	B	69	ILE	0	-0.060	0.120	25.410	0.000	0.000	0.000	0.000	0.000	0.000
35	B	70	LYS	0	0.135	-0.090	26.744	0.015	0.015	0.000	0.000	0.000	0.000
36	B	70	LYS	1	0.823	1.055	25.656	0.213	0.213	0.000	0.000	0.000	0.000
37	B	71	VAL	0	0.049	-0.123	22.459	-0.013	-0.013	0.000	0.000	0.000	0.000
38	B	71	VAL	0	-0.037	0.117	20.413	0.001	0.001	0.000	0.000	0.000	0.000
39	B	72	THR	0	0.011	-0.068	20.901	0.029	0.029	0.000	0.000	0.000	0.000
40	B	72	THR	0	-0.057	0.054	20.956	-0.015	-0.015	0.000	0.000	0.000	0.000
41	B	73	VAL	0	0.061	-0.098	16.859	-0.039	-0.039	0.000	0.000	0.000	0.000
42	B	73	VAL	0	-0.043	0.109	15.166	0.008	0.008	0.000	0.000	0.000	0.000
43	B	74	LYS	0	0.146	-0.093	15.108	0.075	0.075	0.000	0.000	0.000	0.000
44	B	74	LYS	1	0.815	1.081	14.553	0.571	0.571	0.000	0.000	0.000	0.000
45	B	75	GLY	0	0.022	-0.082	11.274	-0.084	-0.084	0.000	0.000	0.000	0.000
46	B	76	LYS	0	0.125	0.007	9.794	0.240	0.240	0.000	0.000	0.000	0.000
47	B	76	LYS	1	0.824	1.054	9.999	1.407	1.407	0.000	0.000	0.000	0.000
48	B	77	ILE	0	0.112	-0.083	8.074	-0.606	-0.606	0.000	0.000	0.000	0.000
49	B	77	ILE	0	-0.100	0.086	8.307	0.063	0.063	0.000	0.000	0.000	0.000
50	B	78	LEU	0	0.010	-0.155	6.165	0.556	0.556	0.000	0.000	0.000	0.000
51	B	78	LEU	0	-0.086	0.129	3.459	0.276	0.083	0.003	0.300	-0.110	0.000
52	B	79	GLU	0	0.109	-0.144	7.521	0.366	0.366	0.000	0.000	0.000	0.000
53	B	79	GLU	-1	-1.007	-0.829	10.648	-0.795	-0.795	0.000	0.000	0.000	0.000
54	B	80	GLY	0	-0.051	-0.116	8.618	-0.190	-0.190	0.000	0.000	0.000	0.000
55	B	81	ASN	0	0.020	0.005	7.136	0.350	0.350	0.000	0.000	0.000	0.000
56	B	81	ASN	0	-0.077	0.082	5.299	0.708	0.708	0.000	0.000	0.000	0.000
57	B	82	THR	0	0.039	-0.081	8.380	-0.197	-0.197	0.000	0.000	0.000	0.000
58	B	82	THR	0	-0.036	0.068	11.515	0.089	0.089	0.000	0.000	0.000	0.000
59	B	83	LEU	0	0.044	-0.157	8.889	0.347	0.347	0.000	0.000	0.000	0.000
60	B	83	LEU	0	-0.065	0.152	7.096	-0.025	-0.025	0.000	0.000	0.000	0.000
61	B	84	PRO	0	-0.021	-0.098	9.678	-0.132	-0.132	0.000	0.000	0.000	0.000
62	B	85	LYS	0	0.209	0.029	12.418	-0.064	-0.064	0.000	0.000	0.000	0.000
63	B	85	LYS	1	0.867	1.089	16.564	-0.153	-0.153	0.000	0.000	0.000	0.000
64	B	86	SER	0	-0.077	-0.081	12.330	0.092	0.092	0.000	0.000	0.000	0.000
65	B	86	SER	0	0.007	0.051	11.487	0.040	0.040	0.000	0.000	0.000	0.000
66	B	87	MET	0	0.053	-0.126	13.810	-0.076	-0.076	0.000	0.000	0.000	0.000
67	B	87	MET	0	-0.089	0.134	16.158	-0.008	-0.008	0.000	0.000	0.000	0.000
68	B	88	VAL	0	0.100	-0.080	13.816	0.050	0.050	0.000	0.000	0.000	0.000
69	B	88	VAL	0	-0.090	0.085	14.409	-0.018	-0.018	0.000	0.000	0.000	0.000
70	B	89	GLN	0	0.100	-0.102	15.081	-0.008	-0.008	0.000	0.000	0.000	0.000
71	B	89	GLN	0	-0.102	0.112	16.381	0.037	0.037	0.000	0.000	0.000	0.000
72	B	90	VAL	0	0.064	-0.120	16.322	-0.026	-0.026	0.000	0.000	0.000	0.000
73	B	90	VAL	0	-0.088	0.099	17.846	-0.008	-0.008	0.000	0.000	0.000	0.000
74	B	91	TYR	0	0.060	-0.149	18.957	0.022	0.022	0.000	0.000	0.000	0.000
75	B	91	TYR	0	-0.049	0.101	18.906	0.010	0.010	0.000	0.000	0.000	0.000
76	B	92	LEU	0	0.138	-0.065	20.895	-0.034	-0.034	0.000	0.000	0.000	0.000
77	B	92	LEU	0	-0.108	0.105	25.062	0.000	0.000	0.000	0.000	0.000	0.000
78	B	93	LEU	0	-0.011	-0.158	22.944	0.027	0.027	0.000	0.000	0.000	0.000
79	B	93	LEU	0	-0.060	0.120	19.623	0.004	0.004	0.000	0.000	0.000	0.000
80	B	94	GLU	0	0.125	-0.095	24.105	-0.022	-0.022	0.000	0.000	0.000	0.000
81	B	94	GLU	-1	-0.960	-0.833	28.558	-0.037	-0.037	0.000	0.000	0.000	0.000
82	B	95	ASP	0	-0.103	-0.162	26.750	0.023	0.023	0.000	0.000	0.000	0.000
83	B	95	ASP	-1	-0.883	-0.910	26.704	-0.064	-0.064	0.000	0.000	0.000	0.000
84	B	115	HIS	0	0.124	0.041	23.221	0.002	0.002	0.000	0.000	0.000	0.000
85	B	115	HIS	0	-0.114	0.052	21.459	0.000	0.000	0.000	0.000	0.000	0.000
86	B	116	VAL	0	0.047	-0.114	24.576	0.022	0.022	0.000	0.000	0.000	0.000
87	B	116	VAL	0	-0.084	0.108	27.599	0.002	0.002	0.000	0.000	0.000	0.000
88	B	117	LEU	0	0.184	-0.110	24.239	-0.023	-0.023	0.000	0.000	0.000	0.000
89	B	117	LEU	0	-0.134	0.116	22.247	0.003	0.003	0.000	0.000	0.000	0.000
90	B	118	ARG	0	-0.034	-0.147	24.955	0.012	0.012	0.000	0.000	0.000	0.000
91	B	118	ARG	1	0.733	1.032	27.172	0.025	0.025	0.000	0.000	0.000	0.000
92	B	119	GLY	0	-0.004	-0.119	25.541	0.002	0.002	0.000	0.000	0.000	0.000
93	B	120	ALA	0	0.111	0.016	23.200	-0.013	-0.013	0.000	0.000	0.000	0.000
94	B	120	ALA	0	-0.080	0.103	23.826	0.004	0.004	0.000	0.000	0.000	0.000
95	B	121	VAL	0	0.030	-0.095	23.159	0.010	0.010	0.000	0.000	0.000	0.000
96	B	121	VAL	0	-0.083	0.081	22.617	-0.005	-0.005	0.000	0.000	0.000	0.000
97	B	122	ASN	0	0.049	-0.097	22.213	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	122	ASN	0	-0.092	0.053	18.997	0.014	0.014	0.000	0.000	0.000	0.000
99	B	123	GLY	0	0.047	-0.076	22.889	0.007	0.007	0.000	0.000	0.000	0.000
100	B	124	ILE	0	0.079	-0.024	22.868	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	124	ILE	0	-0.072	0.104	23.991	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	125	TRP	0	0.050	-0.102	20.498	0.016	0.016	0.000	0.000	0.000	0.000
103	B	125	TRP	0	-0.055	0.098	19.195	0.000	0.000	0.000	0.000	0.000	0.000
104	B	126	GLY	0	0.054	-0.044	18.846	0.016	0.016	0.000	0.000	0.000	0.000
105	B	127	GLU	0	0.046	-0.048	18.762	0.022	0.022	0.000	0.000	0.000	0.000
106	B	127	GLU	-1	-0.920	-0.766	19.858	-0.117	-0.117	0.000	0.000	0.000	0.000
107	B	128	GLU	0	0.180	-0.074	17.736	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	128	GLU	-1	-1.033	-0.857	17.923	0.039	0.039	0.000	0.000	0.000	0.000
109	B	129	PHE	0	0.067	-0.091	13.940	-0.049	-0.049	0.000	0.000	0.000	0.000
110	B	129	PHE	0	-0.085	0.087	11.549	-0.014	-0.014	0.000	0.000	0.000	0.000
111	B	130	VAL	0	0.040	-0.122	15.412	0.041	0.041	0.000	0.000	0.000	0.000
112	B	130	VAL	0	-0.095	0.099	18.010	0.003	0.003	0.000	0.000	0.000	0.000
113	B	131	ASN	0	0.181	-0.057	13.663	-0.047	-0.047	0.000	0.000	0.000	0.000
114	B	131	ASN	0	-0.066	0.085	12.451	-0.115	-0.115	0.000	0.000	0.000	0.000
115	B	132	LEU	0	-0.034	-0.097	14.064	0.052	0.052	0.000	0.000	0.000	0.000
116	B	132	LEU	0	-0.097	0.065	13.848	-0.011	-0.011	0.000	0.000	0.000	0.000
117	B	133	LYS	0	0.160	-0.090	15.823	0.003	0.003	0.000	0.000	0.000	0.000
118	B	133	LYS	1	0.869	1.094	17.886	0.185	0.185	0.000	0.000	0.000	0.000
119	B	134	ASP	0	0.033	-0.119	17.445	-0.048	-0.048	0.000	0.000	0.000	0.000
120	B	134	ASP	-1	-0.994	-0.845	19.221	-0.431	-0.431	0.000	0.000	0.000	0.000
121	B	135	TYR	0	0.014	-0.134	19.264	0.042	0.042	0.000	0.000	0.000	0.000
122	B	135	TYR	0	-0.115	0.065	16.300	-0.008	-0.008	0.000	0.000	0.000	0.000
123	B	136	LEU	0	0.158	-0.078	20.825	-0.031	-0.031	0.000	0.000	0.000	0.000
124	B	136	LEU	0	-0.145	0.082	24.387	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	137	TYR	0	0.021	-0.132	23.825	0.022	0.022	0.000	0.000	0.000	0.000
126	B	137	TYR	0	-0.110	0.055	19.984	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	138	THR	0	0.051	-0.037	25.187	-0.019	-0.019	0.000	0.000	0.000	0.000
128	B	138	THR	0	-0.048	0.038	28.835	0.004	0.004	0.000	0.000	0.000	0.000
129	B	139	TYR	0	0.076	-0.107	27.964	0.010	0.010	0.000	0.000	0.000	0.000
130	B	139	TYR	0	-0.038	0.117	27.081	0.000	0.000	0.000	0.000	0.000	0.000
131	B	140	ALA	0	0.111	-0.089	29.208	-0.012	-0.012	0.000	0.000	0.000	0.000
132	B	140	ALA	0	-0.104	0.097	33.525	0.001	0.001	0.000	0.000	0.000	0.000
133	B	141	VAL	0	0.065	-0.111	31.122	0.010	0.010	0.000	0.000	0.000	0.000
134	B	141	VAL	0	-0.071	0.108	29.147	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	142	GLU	0	0.036	-0.128	31.792	-0.004	-0.004	0.000	0.000	0.000	0.000
136	B	142	GLU	-1	-0.947	-0.816	34.648	-0.047	-0.047	0.000	0.000	0.000	0.000
137	B	143	PRO	0	0.032	-0.068	33.395	0.002	0.002	0.000	0.000	0.000	0.000
138	B	144	LEU	0	0.106	-0.016	35.066	0.002	0.002	0.000	0.000	0.000	0.000
139	B	144	LEU	0	-0.066	0.116	32.590	0.001	0.001	0.000	0.000	0.000	0.000
140	B	145	SER	0	0.014	-0.085	36.040	-0.004	-0.004	0.000	0.000	0.000	0.000
141	B	145	SER	0	-0.035	0.062	40.088	0.000	0.000	0.000	0.000	0.000	0.000
142	B	146	GLY	0	0.000	-0.095	39.778	0.003	0.003	0.000	0.000	0.000	0.000
143	B	147	MET	0	0.027	0.009	37.990	0.001	0.001	0.000	0.000	0.000	0.000
144	B	147	MET	0	-0.076	0.097	36.226	0.001	0.001	0.000	0.000	0.000	0.000
145	B	148	SER	0	0.093	-0.066	39.109	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	148	SER	0	-0.075	0.055	39.318	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	149	PHE	0	0.117	-0.098	35.644	0.003	0.003	0.000	0.000	0.000	0.000
148	B	149	PHE	0	-0.064	0.112	32.292	0.000	0.000	0.000	0.000	0.000	0.000
149	B	150	VAL	0	0.043	-0.109	34.307	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	150	VAL	0	-0.100	0.102	33.071	0.001	0.001	0.000	0.000	0.000	0.000
151	B	151	ALA	0	0.152	-0.087	31.873	0.002	0.002	0.000	0.000	0.000	0.000
152	B	151	ALA	0	-0.049	0.121	31.764	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	152	GLU	0	0.035	-0.139	29.221	-0.009	-0.009	0.000	0.000	0.000	0.000
154	B	152	GLU	-1	-0.969	-0.834	29.786	-0.110	-0.110	0.000	0.000	0.000	0.000
155	B	153	ASN	0	0.116	-0.072	28.237	-0.011	-0.011	0.000	0.000	0.000	0.000
156	B	153	ASN	0	-0.112	0.077	29.962	-0.005	-0.005	0.000	0.000	0.000	0.000
157	B	154	TYR	0	0.094	-0.083	26.847	0.011	0.011	0.000	0.000	0.000	0.000
158	B	154	TYR	0	-0.091	0.081	27.056	0.004	0.004	0.000	0.000	0.000	0.000
159	B	155	SER	0	-0.029	-0.087	22.645	-0.017	-0.017	0.000	0.000	0.000	0.000
160	B	155	SER	0	0.001	0.091	21.684	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	156	ILE	0	0.066	-0.103	20.740	0.036	0.036	0.000	0.000	0.000	0.000
162	B	156	ILE	0	-0.073	0.094	18.844	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	157	VAL	0	0.131	-0.056	16.826	-0.056	-0.056	0.000	0.000	0.000	0.000
164	B	157	VAL	0	-0.073	0.107	15.032	0.009	0.009	0.000	0.000	0.000	0.000
165	B	158	ALA	0	0.102	-0.108	15.192	0.067	0.067	0.000	0.000	0.000	0.000
166	B	158	ALA	0	-0.075	0.105	14.827	-0.014	-0.014	0.000	0.000	0.000	0.000
167	B	159	PHE	0	0.016	-0.089	11.550	-0.118	-0.118	0.000	0.000	0.000	0.000
168	B	159	PHE	0	-0.068	0.088	11.549	0.021	0.021	0.000	0.000	0.000	0.000
169	B	160	VAL	0	0.097	-0.108	10.267	-0.007	-0.007	0.000	0.000	0.000	0.000
170	B	160	VAL	0	-0.093	0.100	9.225	-0.021	-0.021	0.000	0.000	0.000	0.000
171	B	161	TYR	0	0.065	-0.076	9.686	0.157	0.157	0.000	0.000	0.000	0.000
172	B	161	TYR	0	-0.112	0.051	12.367	-0.010	-0.010	0.000	0.000	0.000	0.000
173	B	162	ASP	0	0.174	-0.083	11.465	-0.176	-0.176	0.000	0.000	0.000	0.000
174	B	162	ASP	-1	-0.875	-0.765	11.233	0.824	0.824	0.000	0.000	0.000	0.000
175	B	163	VAL	0	0.019	-0.111	12.736	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	163	VAL	0	-0.069	0.069	16.319	-0.016	-0.016	0.000	0.000	0.000	0.000
177	B	164	GLN	0	0.013	-0.074	15.770	-0.054	-0.054	0.000	0.000	0.000	0.000
178	B	164	GLN	0	-0.125	0.042	16.634	-0.034	-0.034	0.000	0.000	0.000	0.000
179	B	165	THR	0	0.040	-0.117	14.442	-0.072	-0.072	0.000	0.000	0.000	0.000
180	B	165	THR	0	-0.010	0.078	12.522	-0.012	-0.012	0.000	0.000	0.000	0.000
181	B	166	PHE	0	0.019	-0.055	14.636	0.055	0.055	0.000	0.000	0.000	0.000
182	B	166	PHE	0	-0.121	0.086	15.903	-0.023	-0.023	0.000	0.000	0.000	0.000
183	B	167	GLU	0	0.180	-0.132	10.452	-0.146	-0.146	0.000	0.000	0.000	0.000
184	B	167	GLU	-1	-1.008	-0.835	7.543	2.856	2.856	0.000	0.000	0.000	0.000
185	B	168	VAL	0	0.039	-0.109	9.577	-0.070	-0.070	0.000	0.000	0.000	0.000
186	B	168	VAL	0	-0.084	0.101	8.906	-0.040	-0.040	0.000	0.000	0.000	0.000
187	B	169	TYR	0	0.027	-0.107	5.686	0.493	0.493	0.000	0.000	0.000	0.000
188	B	169	TYR	0	-0.122	0.031	5.550	-0.034	-0.034	0.000	0.000	0.000	0.000
189	B	170	ASP	0	0.063	-0.104	4.538	0.345	0.496	-0.002	-0.011	-0.137	0.000
190	B	170	ASP	-1	-0.846	-0.802	5.714	-1.919	-1.919	0.000	0.000	0.000	0.000
191	B	171	VAL	0	0.069	-0.130	6.915	0.167	0.167	0.000	0.000	0.000	0.000
192	B	171	VAL	0	-0.074	0.101	9.503	0.028	0.028	0.000	0.000	0.000	0.000
193	B	172	VAL	0	0.031	-0.087	10.130	-0.180	-0.180	0.000	0.000	0.000	0.000
194	B	172	VAL	0	-0.075	0.106	11.471	-0.004	-0.004	0.000	0.000	0.000	0.000
195	B	173	HIS	0	0.113	-0.087	12.610	0.087	0.087	0.000	0.000	0.000	0.000
196	B	173	HIS	0	-0.161	0.060	15.750	0.001	0.001	0.000	0.000	0.000	0.000
197	B	174	VAL	0	-0.031	-0.140	16.055	-0.046	-0.046	0.000	0.000	0.000	0.000
198	B	174	VAL	0	-0.068	0.109	16.419	-0.004	-0.004	0.000	0.000	0.000	0.000
199	B	175	LYS	0	0.173	-0.078	18.616	0.046	0.046	0.000	0.000	0.000	0.000
200	B	175	LYS	1	0.894	1.064	21.610	0.228	0.228	0.000	0.000	0.000	0.000
201	B	176	ILE	0	0.070	-0.103	22.258	-0.030	-0.030	0.000	0.000	0.000	0.000
202	B	176	ILE	0	-0.096	0.126	24.200	0.001	0.001	0.000	0.000	0.000	0.000
203	B	177	ASN	0	0.065	-0.101	24.847	0.019	0.019	0.000	0.000	0.000	0.000
204	B	177	ASN	0	-0.121	0.081	22.840	0.000	0.000	0.000	0.000	0.000	0.000
205	B	178	PRO	0	0.043	-0.096	26.439	0.010	0.010	0.000	0.000	0.000	0.000
206	B	179	GLN	0	0.155	0.027	29.892	-0.015	-0.015	0.000	0.000	0.000	0.000
207	B	179	GLN	0	-0.105	0.104	33.088	0.006	0.006	0.000	0.000	0.000	0.000
208	B	180	SER	0	-0.144	-0.160	30.646	-0.002	-0.002	0.000	0.000	0.000	0.000
209	B	180	SER	0	0.072	0.051	33.602	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:53:ALA)