FMO DATABASE

FMODB ID: YR8N2

Calculation Name: 4IBO-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 4IBO

Chain ID: B

ChEMBL ID:

UniProt ID: A9CJ43

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	253
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3143031.554124
FMO2-HF: Nuclear repulsion	3047228.937861
FMO2-HF: Total energy	-95802.616264
FMO2-MP2: Total energy	-96080.97239

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:4:GLN)

Summations of interaction energy for fragment #1(A:4:GLN)

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.
-76.924	-71.195	1.76	-2.306	-5.181	0.002

Interaction energy analysis for fragmet #1(A:4:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.861 / q_NPA : 0.908

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].
3	A	6	ILE	0	0.023	0.027	2.591	2.322	5.326	0.304	-1.130	-2.178	-0.003
4	A	7	PHE	0	-0.053	-0.037	2.359	4.339	6.811	1.457	-1.141	-2.787	0.005
5	A	8	ASP	-1	-0.923	-0.945	4.333	-48.085	-47.832	-0.001	-0.035	-0.216	0.000
6	A	9	LEU	0	-0.019	-0.010	5.921	4.561	4.561	0.000	0.000	0.000	0.000
7	A	10	GLY	0	0.047	0.030	8.817	3.334	3.334	0.000	0.000	0.000	0.000
8	A	11	GLY	0	-0.055	-0.025	10.570	0.489	0.489	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.851	0.925	12.725	21.484	21.484	0.000	0.000	0.000	0.000
10	A	13	THR	0	0.005	0.014	14.779	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	14	ALA	0	-0.002	-0.002	16.354	0.293	0.293	0.000	0.000	0.000	0.000
12	A	15	LEU	0	0.007	0.018	18.425	0.408	0.408	0.000	0.000	0.000	0.000
13	A	16	VAL	0	0.016	0.010	19.047	-0.243	-0.243	0.000	0.000	0.000	0.000
14	A	17	THR	0	0.047	0.046	22.154	0.328	0.328	0.000	0.000	0.000	0.000
15	A	18	GLY	0	-0.015	-0.011	25.689	-0.083	-0.083	0.000	0.000	0.000	0.000
16	A	19	SER	0	0.004	-0.022	22.780	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	20	SER	0	-0.020	-0.007	24.447	-0.228	-0.228	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.949	0.967	26.524	10.362	10.362	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.032	0.020	25.873	-0.152	-0.152	0.000	0.000	0.000	0.000
20	A	23	LEU	0	0.008	-0.005	22.752	-0.480	-0.480	0.000	0.000	0.000	0.000
21	A	24	GLY	0	0.070	0.040	21.363	-0.710	-0.710	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.858	0.927	21.082	12.823	12.823	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.013	0.004	19.516	-0.683	-0.683	0.000	0.000	0.000	0.000
24	A	27	MET	0	-0.048	-0.024	16.863	-1.172	-1.172	0.000	0.000	0.000	0.000
25	A	28	ALA	0	0.053	0.025	16.016	-1.180	-1.180	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.929	-0.966	16.374	-16.773	-16.773	0.000	0.000	0.000	0.000
27	A	30	GLY	0	-0.018	-0.025	13.413	-1.081	-1.081	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.039	-0.026	11.738	-2.278	-2.278	0.000	0.000	0.000	0.000
29	A	32	ALA	0	0.042	0.032	11.997	-1.417	-1.417	0.000	0.000	0.000	0.000
30	A	33	VAL	0	-0.052	-0.023	9.908	-1.091	-1.091	0.000	0.000	0.000	0.000
31	A	34	ALA	0	-0.065	-0.024	7.751	-2.815	-2.815	0.000	0.000	0.000	0.000
32	A	35	GLY	0	0.034	0.010	8.168	-3.109	-3.109	0.000	0.000	0.000	0.000
33	A	36	ALA	0	-0.023	-0.002	10.314	1.325	1.325	0.000	0.000	0.000	0.000
34	A	37	ARG	1	0.918	0.966	13.334	16.042	16.042	0.000	0.000	0.000	0.000
35	A	38	ILE	0	-0.042	-0.029	15.767	0.219	0.219	0.000	0.000	0.000	0.000
36	A	39	LEU	0	0.001	0.001	19.136	0.769	0.769	0.000	0.000	0.000	0.000
37	A	40	ILE	0	0.001	-0.002	21.678	0.087	0.087	0.000	0.000	0.000	0.000
38	A	41	ASN	0	0.041	0.016	24.456	0.437	0.437	0.000	0.000	0.000	0.000
39	A	42	GLY	0	-0.037	-0.043	27.307	-0.202	-0.202	0.000	0.000	0.000	0.000
40	A	43	THR	0	0.059	0.023	30.291	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	44	ASP	-1	-0.866	-0.907	33.301	-8.797	-8.797	0.000	0.000	0.000	0.000
42	A	45	PRO	0	0.077	0.009	32.791	-0.350	-0.350	0.000	0.000	0.000	0.000
43	A	46	SER	0	0.024	0.032	32.775	-0.207	-0.207	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.822	0.890	28.139	10.675	10.675	0.000	0.000	0.000	0.000
45	A	48	VAL	0	-0.009	0.010	27.934	-0.446	-0.446	0.000	0.000	0.000	0.000
46	A	49	ALA	0	0.036	0.016	28.109	-0.431	-0.431	0.000	0.000	0.000	0.000
47	A	50	GLN	0	-0.031	-0.025	28.889	-0.079	-0.079	0.000	0.000	0.000	0.000
48	A	51	THR	0	-0.044	-0.023	24.107	-0.264	-0.264	0.000	0.000	0.000	0.000
49	A	52	VAL	0	-0.004	0.009	24.332	-0.558	-0.558	0.000	0.000	0.000	0.000
50	A	53	GLN	0	-0.018	-0.012	24.496	-0.305	-0.305	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-0.811	-0.894	24.614	-12.000	-12.000	0.000	0.000	0.000	0.000
52	A	55	PHE	0	-0.005	-0.013	18.499	-0.424	-0.424	0.000	0.000	0.000	0.000
53	A	56	ARG	1	0.889	0.945	20.674	12.033	12.033	0.000	0.000	0.000	0.000
54	A	57	ASN	0	-0.035	-0.010	22.548	-0.056	-0.056	0.000	0.000	0.000	0.000
55	A	58	VAL	0	-0.063	-0.023	18.827	0.131	0.131	0.000	0.000	0.000	0.000
56	A	59	GLY	0	-0.013	0.002	18.262	-0.926	-0.926	0.000	0.000	0.000	0.000
57	A	60	HIS	0	-0.024	-0.007	14.548	-0.966	-0.966	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.864	-0.935	17.204	-15.013	-15.013	0.000	0.000	0.000	0.000
59	A	62	ALA	0	0.017	-0.002	18.736	-0.469	-0.469	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.851	-0.924	21.484	-11.755	-11.755	0.000	0.000	0.000	0.000
61	A	64	ALA	0	-0.018	-0.005	24.817	-0.109	-0.109	0.000	0.000	0.000	0.000
62	A	65	VAL	0	0.009	-0.002	26.151	0.379	0.379	0.000	0.000	0.000	0.000
63	A	66	ALA	0	-0.035	-0.018	28.610	-0.092	-0.092	0.000	0.000	0.000	0.000
64	A	67	PHE	0	0.040	0.018	28.583	0.019	0.019	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.857	-0.901	32.806	-8.864	-8.864	0.000	0.000	0.000	0.000
66	A	69	VAL	0	-0.046	-0.032	30.299	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	70	THR	0	-0.060	-0.060	33.183	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	71	SER	0	0.025	0.015	36.413	0.245	0.245	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.781	-0.895	36.337	-8.542	-8.542	0.000	0.000	0.000	0.000
70	A	73	SER	0	-0.032	-0.002	36.780	-0.121	-0.121	0.000	0.000	0.000	0.000
71	A	74	GLU	-1	-0.812	-0.906	35.552	-8.816	-8.816	0.000	0.000	0.000	0.000
72	A	75	ILE	0	-0.040	-0.011	31.251	-0.343	-0.343	0.000	0.000	0.000	0.000
73	A	76	ILE	0	-0.023	-0.014	32.363	-0.306	-0.306	0.000	0.000	0.000	0.000
74	A	77	GLU	-1	-0.905	-0.960	34.106	-8.357	-8.357	0.000	0.000	0.000	0.000
75	A	78	ALA	0	-0.050	-0.021	30.618	-0.122	-0.122	0.000	0.000	0.000	0.000
76	A	79	PHE	0	-0.012	-0.027	26.040	-0.364	-0.364	0.000	0.000	0.000	0.000
77	A	80	ALA	0	0.023	0.021	30.368	-0.182	-0.182	0.000	0.000	0.000	0.000
78	A	81	ARG	1	0.868	0.931	30.373	10.271	10.271	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.026	-0.015	25.710	-0.163	-0.163	0.000	0.000	0.000	0.000
80	A	83	ASP	-1	-0.799	-0.877	28.273	-10.861	-10.861	0.000	0.000	0.000	0.000
81	A	84	GLU	-1	-0.954	-0.970	29.991	-9.164	-9.164	0.000	0.000	0.000	0.000
82	A	85	GLN	0	-0.082	-0.047	28.511	-0.124	-0.124	0.000	0.000	0.000	0.000
83	A	86	GLY	0	0.005	0.016	27.400	-0.287	-0.287	0.000	0.000	0.000	0.000
84	A	87	ILE	0	-0.117	-0.062	22.938	-0.717	-0.717	0.000	0.000	0.000	0.000
85	A	88	ASP	-1	-0.814	-0.894	21.505	-13.579	-13.579	0.000	0.000	0.000	0.000
86	A	89	VAL	0	-0.041	-0.031	21.373	-0.490	-0.490	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.785	-0.890	17.278	-17.220	-17.220	0.000	0.000	0.000	0.000
88	A	91	ILE	0	0.000	-0.002	13.943	-0.219	-0.219	0.000	0.000	0.000	0.000
89	A	92	LEU	0	-0.010	0.010	18.387	0.503	0.503	0.000	0.000	0.000	0.000
90	A	93	VAL	0	0.003	0.000	17.852	-0.124	-0.124	0.000	0.000	0.000	0.000
91	A	94	ASN	0	0.001	-0.010	20.716	0.557	0.557	0.000	0.000	0.000	0.000
92	A	95	ASN	0	-0.033	-0.043	22.830	-0.055	-0.055	0.000	0.000	0.000	0.000
93	A	96	ALA	0	-0.047	-0.004	24.775	0.292	0.292	0.000	0.000	0.000	0.000
94	A	97	GLY	0	0.041	0.012	28.486	0.041	0.041	0.000	0.000	0.000	0.000
95	A	98	ILE	0	-0.049	-0.013	31.287	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	99	GLN	0	0.030	0.009	33.362	0.228	0.228	0.000	0.000	0.000	0.000
97	A	100	PHE	0	0.001	-0.013	35.426	0.097	0.097	0.000	0.000	0.000	0.000
98	A	101	ARG	1	0.937	0.975	34.038	8.716	8.716	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.966	0.991	40.740	6.899	6.899	0.000	0.000	0.000	0.000
100	A	103	PRO	0	0.009	0.006	43.289	-0.153	-0.153	0.000	0.000	0.000	0.000
101	A	104	MET	0	0.013	-0.010	43.624	0.014	0.014	0.000	0.000	0.000	0.000
102	A	105	ILE	0	0.006	0.007	46.201	0.036	0.036	0.000	0.000	0.000	0.000
103	A	106	GLU	-1	-0.914	-0.959	48.407	-6.366	-6.366	0.000	0.000	0.000	0.000
104	A	107	LEU	0	-0.080	-0.037	42.973	-0.081	-0.081	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.863	-0.921	47.132	-6.345	-6.345	0.000	0.000	0.000	0.000
106	A	109	THR	0	0.003	-0.024	46.116	-0.159	-0.159	0.000	0.000	0.000	0.000
107	A	110	ALA	0	0.049	0.029	45.278	-0.142	-0.142	0.000	0.000	0.000	0.000
108	A	111	ASP	-1	-0.797	-0.879	43.054	-7.324	-7.324	0.000	0.000	0.000	0.000
109	A	112	TRP	0	-0.012	-0.020	41.339	-0.269	-0.269	0.000	0.000	0.000	0.000
110	A	113	GLN	0	-0.038	-0.023	40.368	-0.105	-0.105	0.000	0.000	0.000	0.000
111	A	114	ARG	1	0.914	0.943	39.316	7.410	7.410	0.000	0.000	0.000	0.000
112	A	115	VAL	0	-0.048	-0.005	35.999	-0.291	-0.291	0.000	0.000	0.000	0.000
113	A	116	ILE	0	0.023	0.012	35.677	-0.358	-0.358	0.000	0.000	0.000	0.000
114	A	117	ASP	-1	-0.787	-0.886	35.395	-8.296	-8.296	0.000	0.000	0.000	0.000
115	A	118	THR	0	-0.028	-0.033	33.123	-0.218	-0.218	0.000	0.000	0.000	0.000
116	A	119	ASN	0	-0.128	-0.072	31.233	-0.649	-0.649	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.039	0.003	30.553	-0.334	-0.334	0.000	0.000	0.000	0.000
118	A	121	THR	0	0.004	-0.012	32.253	-0.200	-0.200	0.000	0.000	0.000	0.000
119	A	122	SER	0	0.027	0.004	31.364	-0.120	-0.120	0.000	0.000	0.000	0.000
120	A	123	ALA	0	-0.021	-0.007	27.819	-0.178	-0.178	0.000	0.000	0.000	0.000
121	A	124	PHE	0	0.016	-0.001	28.631	-0.302	-0.302	0.000	0.000	0.000	0.000
122	A	125	MET	0	-0.018	0.009	30.914	-0.048	-0.048	0.000	0.000	0.000	0.000
123	A	126	ILE	0	0.019	-0.001	26.825	-0.116	-0.116	0.000	0.000	0.000	0.000
124	A	127	GLY	0	0.023	0.002	26.253	-0.344	-0.344	0.000	0.000	0.000	0.000
125	A	128	ARG	1	0.776	0.884	27.265	8.856	8.856	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.802	-0.883	29.959	-9.545	-9.545	0.000	0.000	0.000	0.000
127	A	130	ALA	0	0.054	0.038	24.224	-0.114	-0.114	0.000	0.000	0.000	0.000
128	A	131	ALA	0	0.048	0.018	25.663	-0.220	-0.220	0.000	0.000	0.000	0.000
129	A	132	LYS	1	0.809	0.878	26.693	9.325	9.325	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.742	0.837	26.529	10.715	10.715	0.000	0.000	0.000	0.000
131	A	134	MET	0	-0.065	-0.018	20.600	-0.174	-0.174	0.000	0.000	0.000	0.000
132	A	135	ILE	0	0.002	0.000	23.661	-0.232	-0.232	0.000	0.000	0.000	0.000
133	A	136	PRO	0	-0.059	-0.029	25.886	-0.068	-0.068	0.000	0.000	0.000	0.000
134	A	137	ARG	1	0.852	0.935	21.788	14.037	14.037	0.000	0.000	0.000	0.000
135	A	138	GLY	0	-0.019	0.010	22.132	-0.457	-0.457	0.000	0.000	0.000	0.000
136	A	139	TYR	0	-0.055	-0.032	17.471	-0.712	-0.712	0.000	0.000	0.000	0.000
137	A	140	GLY	0	0.015	0.004	18.531	0.429	0.429	0.000	0.000	0.000	0.000
138	A	141	LYS	1	0.741	0.890	12.834	20.933	20.933	0.000	0.000	0.000	0.000
139	A	142	ILE	0	0.030	0.004	17.966	0.441	0.441	0.000	0.000	0.000	0.000
140	A	143	VAL	0	0.009	0.004	16.350	-0.070	-0.070	0.000	0.000	0.000	0.000
141	A	144	ASN	0	-0.007	-0.025	19.720	0.274	0.274	0.000	0.000	0.000	0.000
142	A	145	ILE	0	-0.020	0.001	20.454	-0.336	-0.336	0.000	0.000	0.000	0.000
143	A	146	GLY	0	0.065	0.036	23.885	0.626	0.626	0.000	0.000	0.000	0.000
144	A	147	SER	0	-0.011	-0.015	26.160	0.139	0.139	0.000	0.000	0.000	0.000
145	A	148	LEU	0	0.059	0.032	24.729	-0.038	-0.038	0.000	0.000	0.000	0.000
146	A	149	THR	0	-0.046	-0.024	27.656	0.222	0.222	0.000	0.000	0.000	0.000
147	A	150	SER	0	-0.024	-0.038	27.235	0.096	0.096	0.000	0.000	0.000	0.000
148	A	151	GLU	-1	-0.924	-0.944	28.042	-10.011	-10.011	0.000	0.000	0.000	0.000
149	A	152	LEU	0	0.013	0.004	30.109	0.355	0.355	0.000	0.000	0.000	0.000
150	A	153	ALA	0	0.020	0.006	32.305	-0.094	-0.094	0.000	0.000	0.000	0.000
151	A	154	ARG	1	0.951	0.975	34.477	8.576	8.576	0.000	0.000	0.000	0.000
152	A	155	ALA	0	0.054	0.025	36.695	0.049	0.049	0.000	0.000	0.000	0.000
153	A	156	THR	0	-0.073	-0.046	39.241	-0.181	-0.181	0.000	0.000	0.000	0.000
154	A	157	VAL	0	0.029	0.025	35.008	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.050	0.042	36.897	-0.209	-0.209	0.000	0.000	0.000	0.000
156	A	159	PRO	0	0.061	0.032	38.242	-0.111	-0.111	0.000	0.000	0.000	0.000
157	A	160	TYR	0	0.019	0.007	29.577	-0.206	-0.206	0.000	0.000	0.000	0.000
158	A	161	THR	0	-0.025	-0.031	33.690	-0.269	-0.269	0.000	0.000	0.000	0.000
159	A	162	VAL	0	-0.003	0.007	34.008	-0.168	-0.168	0.000	0.000	0.000	0.000
160	A	163	ALA	0	0.031	0.024	33.688	-0.117	-0.117	0.000	0.000	0.000	0.000
161	A	164	LYS	1	0.855	0.933	27.698	10.629	10.629	0.000	0.000	0.000	0.000
162	A	165	GLY	0	0.031	0.032	29.710	-0.358	-0.358	0.000	0.000	0.000	0.000
163	A	166	GLY	0	0.007	-0.002	31.391	-0.101	-0.101	0.000	0.000	0.000	0.000
164	A	167	ILE	0	0.012	0.009	26.491	-0.149	-0.149	0.000	0.000	0.000	0.000
165	A	168	LYS	1	0.862	0.947	26.549	10.011	10.011	0.000	0.000	0.000	0.000
166	A	169	MET	0	-0.014	-0.011	27.496	-0.260	-0.260	0.000	0.000	0.000	0.000
167	A	170	LEU	0	0.027	0.018	28.614	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	171	THR	0	0.005	-0.007	23.215	-0.270	-0.270	0.000	0.000	0.000	0.000
169	A	172	ARG	1	0.903	0.955	25.274	10.755	10.755	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.009	0.021	27.094	0.013	0.013	0.000	0.000	0.000	0.000
171	A	174	MET	0	0.000	0.014	25.531	-0.184	-0.184	0.000	0.000	0.000	0.000
172	A	175	ALA	0	-0.012	0.004	23.648	-0.150	-0.150	0.000	0.000	0.000	0.000
173	A	176	ALA	0	-0.046	-0.028	24.811	-0.065	-0.065	0.000	0.000	0.000	0.000
174	A	177	GLU	-1	-0.921	-0.952	27.946	-9.474	-9.474	0.000	0.000	0.000	0.000
175	A	178	TRP	0	0.015	-0.019	25.076	-0.120	-0.120	0.000	0.000	0.000	0.000
176	A	179	ALA	0	0.002	0.020	22.362	-0.333	-0.333	0.000	0.000	0.000	0.000
177	A	180	GLN	0	-0.099	-0.058	22.542	-0.269	-0.269	0.000	0.000	0.000	0.000
178	A	181	TYR	0	-0.025	-0.017	24.312	0.142	0.142	0.000	0.000	0.000	0.000
179	A	182	GLY	0	0.046	0.034	20.036	-0.264	-0.264	0.000	0.000	0.000	0.000
180	A	183	ILE	0	-0.035	-0.003	18.773	-0.847	-0.847	0.000	0.000	0.000	0.000
181	A	184	GLN	0	0.012	0.013	15.863	-0.302	-0.302	0.000	0.000	0.000	0.000
182	A	185	ALA	0	0.013	0.013	18.787	-0.283	-0.283	0.000	0.000	0.000	0.000
183	A	186	ASN	0	-0.023	-0.050	17.564	0.766	0.766	0.000	0.000	0.000	0.000
184	A	187	ALA	0	0.018	0.010	20.332	0.217	0.217	0.000	0.000	0.000	0.000
185	A	188	ILE	0	0.007	0.010	16.881	-0.521	-0.521	0.000	0.000	0.000	0.000
186	A	189	GLY	0	0.021	0.003	20.533	0.666	0.666	0.000	0.000	0.000	0.000
187	A	190	PRO	0	-0.042	-0.022	22.131	-0.111	-0.111	0.000	0.000	0.000	0.000
188	A	191	GLY	0	0.067	0.029	22.885	0.558	0.558	0.000	0.000	0.000	0.000
189	A	192	TYR	0	-0.006	-0.002	24.786	0.254	0.254	0.000	0.000	0.000	0.000
190	A	193	MET	0	-0.033	0.003	20.636	-0.083	-0.083	0.000	0.000	0.000	0.000
191	A	194	LEU	0	0.018	0.003	25.071	0.441	0.441	0.000	0.000	0.000	0.000
192	A	195	THR	0	0.002	-0.015	26.117	-0.434	-0.434	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.808	-0.898	28.280	-10.232	-10.232	0.000	0.000	0.000	0.000
194	A	197	MET	0	-0.076	-0.042	29.499	0.273	0.273	0.000	0.000	0.000	0.000
195	A	198	ASN	0	-0.075	-0.054	28.546	0.505	0.505	0.000	0.000	0.000	0.000
196	A	199	GLN	0	-0.025	-0.007	32.282	-0.162	-0.162	0.000	0.000	0.000	0.000
197	A	200	ALA	0	0.050	0.020	34.177	0.111	0.111	0.000	0.000	0.000	0.000
198	A	201	LEU	0	-0.121	-0.057	33.105	0.210	0.210	0.000	0.000	0.000	0.000
199	A	202	ILE	0	-0.032	-0.016	29.979	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	203	ASP	-1	-0.836	-0.906	33.819	-8.560	-8.560	0.000	0.000	0.000	0.000
201	A	204	ASN	0	-0.020	0.002	37.047	0.301	0.301	0.000	0.000	0.000	0.000
202	A	205	PRO	0	0.039	0.003	37.275	-0.171	-0.171	0.000	0.000	0.000	0.000
203	A	206	GLU	-1	-0.921	-0.948	37.868	-7.362	-7.362	0.000	0.000	0.000	0.000
204	A	207	PHE	0	-0.015	-0.016	32.583	-0.132	-0.132	0.000	0.000	0.000	0.000
205	A	208	ASP	-1	-0.737	-0.846	32.222	-9.613	-9.613	0.000	0.000	0.000	0.000
206	A	209	ALA	0	-0.013	0.002	32.908	-0.233	-0.233	0.000	0.000	0.000	0.000
207	A	210	TRP	0	0.002	0.001	32.477	-0.215	-0.215	0.000	0.000	0.000	0.000
208	A	211	VAL	0	-0.009	-0.003	28.625	-0.145	-0.145	0.000	0.000	0.000	0.000
209	A	212	LYS	1	0.804	0.886	29.535	9.261	9.261	0.000	0.000	0.000	0.000
210	A	213	ALA	0	-0.054	-0.023	30.453	-0.088	-0.088	0.000	0.000	0.000	0.000
211	A	214	ARG	1	0.775	0.874	29.352	9.303	9.303	0.000	0.000	0.000	0.000
212	A	215	THR	0	-0.029	-0.009	24.942	-0.211	-0.211	0.000	0.000	0.000	0.000
213	A	216	PRO	0	-0.017	0.000	24.207	0.071	0.071	0.000	0.000	0.000	0.000
214	A	217	ALA	0	-0.025	-0.015	21.839	0.035	0.035	0.000	0.000	0.000	0.000
215	A	218	LYS	1	0.911	0.962	23.748	9.430	9.430	0.000	0.000	0.000	0.000
216	A	219	ARG	1	0.736	0.835	18.546	14.254	14.254	0.000	0.000	0.000	0.000
217	A	220	TRP	0	0.038	0.003	25.226	-0.194	-0.194	0.000	0.000	0.000	0.000
218	A	221	GLY	0	0.014	0.016	21.660	-0.368	-0.368	0.000	0.000	0.000	0.000
219	A	222	LYS	1	0.977	0.967	19.905	14.940	14.940	0.000	0.000	0.000	0.000
220	A	223	PRO	0	0.035	0.008	20.111	-0.634	-0.634	0.000	0.000	0.000	0.000
221	A	224	GLN	0	0.022	0.002	17.011	0.267	0.267	0.000	0.000	0.000	0.000
222	A	225	GLU	-1	-0.781	-0.847	15.548	-16.473	-16.473	0.000	0.000	0.000	0.000
223	A	226	LEU	0	0.008	0.003	15.543	-0.307	-0.307	0.000	0.000	0.000	0.000
224	A	227	VAL	0	0.013	0.029	11.866	-0.278	-0.278	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.015	0.015	10.597	-1.328	-1.328	0.000	0.000	0.000	0.000
226	A	229	THR	0	0.008	-0.006	10.945	-1.411	-1.411	0.000	0.000	0.000	0.000
227	A	230	ALA	0	0.040	0.010	13.537	0.083	0.083	0.000	0.000	0.000	0.000
228	A	231	VAL	0	0.025	0.030	7.864	0.244	0.244	0.000	0.000	0.000	0.000
229	A	232	PHE	0	-0.018	-0.008	8.712	-0.714	-0.714	0.000	0.000	0.000	0.000
230	A	233	LEU	0	-0.061	-0.038	10.053	0.153	0.153	0.000	0.000	0.000	0.000
231	A	234	SER	0	0.013	-0.004	11.935	1.808	1.808	0.000	0.000	0.000	0.000
232	A	235	ALA	0	0.024	0.025	7.587	0.173	0.173	0.000	0.000	0.000	0.000
233	A	236	SER	0	0.046	0.013	7.994	0.542	0.542	0.000	0.000	0.000	0.000
234	A	237	ALA	0	-0.048	-0.025	6.360	2.044	2.044	0.000	0.000	0.000	0.000
235	A	238	SER	0	-0.027	-0.011	8.276	2.317	2.317	0.000	0.000	0.000	0.000
236	A	239	ASP	-1	-0.797	-0.904	11.687	-20.779	-20.779	0.000	0.000	0.000	0.000
237	A	240	TYR	0	-0.070	-0.033	13.729	1.237	1.237	0.000	0.000	0.000	0.000
238	A	241	VAL	0	-0.043	-0.010	13.588	0.802	0.802	0.000	0.000	0.000	0.000
239	A	242	ASN	0	0.061	0.018	16.534	0.030	0.030	0.000	0.000	0.000	0.000
240	A	243	GLY	0	0.022	0.021	20.109	0.351	0.351	0.000	0.000	0.000	0.000
241	A	244	GLN	0	-0.090	-0.041	18.092	0.555	0.555	0.000	0.000	0.000	0.000
242	A	245	ILE	0	-0.008	-0.011	20.909	-0.041	-0.041	0.000	0.000	0.000	0.000
243	A	246	ILE	0	0.001	0.005	15.026	0.173	0.173	0.000	0.000	0.000	0.000
244	A	247	TYR	0	0.025	0.009	18.951	-0.089	-0.089	0.000	0.000	0.000	0.000
245	A	248	VAL	0	-0.030	-0.014	17.032	-0.552	-0.552	0.000	0.000	0.000	0.000
246	A	249	ASP	-1	-0.784	-0.911	19.512	-12.104	-12.104	0.000	0.000	0.000	0.000
247	A	250	GLY	0	0.008	0.004	20.725	0.465	0.465	0.000	0.000	0.000	0.000
248	A	251	GLY	0	0.047	0.011	21.874	0.272	0.272	0.000	0.000	0.000	0.000
249	A	252	MET	0	-0.041	-0.013	22.942	0.338	0.338	0.000	0.000	0.000	0.000
250	A	253	LEU	0	0.015	-0.004	25.197	0.414	0.414	0.000	0.000	0.000	0.000
251	A	254	SER	0	-0.069	-0.018	23.566	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	255	VAL	0	-0.053	-0.020	25.968	0.133	0.133	0.000	0.000	0.000	0.000
253	A	256	LEU	-1	-0.843	-0.909	29.121	-8.839	-8.839	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLN)