FMO DATABASE

FMODB ID: YVN22

Calculation Name: 3IBT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IBT

Chain ID: A

ChEMBL ID:

UniProt ID: O33472

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	263
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3876842.868055
FMO2-HF: Nuclear repulsion	3769587.486797
FMO2-HF: Total energy	-107255.381257
FMO2-MP2: Total energy	-107566.681121

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:1:MET)

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

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.
-23.107	-16.382	11.338	-7.803	-10.261	-0.031

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.003

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	3	SER	0	0.033	0.019	2.903	-3.730	-1.175	0.285	-1.325	-1.514	-0.004
4	A	4	LEU	0	0.019	0.038	5.510	0.663	0.663	0.000	0.000	0.000	0.000
5	A	5	ASN	0	-0.060	-0.036	8.601	-0.087	-0.087	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.025	0.000	11.056	0.078	0.078	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.045	-0.030	13.907	0.048	0.048	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.052	0.024	17.148	-0.028	-0.028	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.025	-0.008	12.836	0.031	0.031	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.037	-0.009	6.519	-0.076	-0.076	0.000	0.000	0.000	0.000
11	A	11	MET	0	0.025	0.030	7.310	0.326	0.326	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.071	-0.068	2.122	-1.509	-0.658	0.945	-0.729	-1.068	0.000
13	A	13	TYR	0	-0.038	-0.023	2.748	0.185	1.786	0.380	-0.750	-1.231	-0.001
14	A	14	SER	0	0.034	0.010	2.039	-8.498	-7.996	7.062	-3.863	-3.701	-0.040
15	A	15	GLU	-1	-0.847	-0.913	3.569	-2.041	-1.931	0.025	0.025	-0.160	0.000
16	A	16	SER	0	-0.083	-0.048	6.483	0.291	0.291	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.061	0.032	8.775	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.928	-0.961	12.088	-0.043	-0.043	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.008	-0.018	13.041	0.016	0.016	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.049	-0.017	14.408	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.039	0.021	17.147	0.015	0.015	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.014	-0.007	17.563	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.050	0.032	13.316	0.045	0.045	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.036	-0.022	14.192	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.005	0.006	10.387	0.105	0.105	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.034	-0.035	10.697	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.021	0.005	10.927	0.205	0.205	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.021	-0.025	11.801	-0.045	-0.045	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.020	0.013	13.708	-0.127	-0.127	0.000	0.000	0.000	0.000
30	A	30	TRP	0	0.070	0.033	14.713	0.080	0.080	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.051	-0.017	15.138	0.010	0.010	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.006	-0.001	13.337	0.036	0.036	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.724	-0.861	7.798	3.234	3.234	0.000	0.000	0.000	0.000
34	A	34	HIS	1	0.921	0.976	2.753	-13.381	-12.483	2.642	-1.145	-2.396	0.014
35	A	35	ARG	1	0.827	0.903	5.746	-2.237	-2.237	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.021	0.005	7.408	-0.412	-0.412	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.013	-0.028	8.581	-0.291	-0.291	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.889	0.960	6.996	-1.072	-1.072	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.064	-0.041	7.917	-0.073	-0.073	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.016	0.003	11.249	-0.083	-0.083	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.032	0.010	7.896	-0.118	-0.118	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.013	-0.009	8.007	-0.128	-0.128	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.037	-0.010	10.344	-0.135	-0.135	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.027	-0.018	13.205	-0.088	-0.088	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.031	0.020	10.823	-0.045	-0.045	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.767	0.892	12.931	-0.346	-0.346	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.787	-0.898	16.451	0.233	0.233	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.003	-0.002	15.330	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.064	-0.012	10.456	0.080	0.080	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.012	-0.023	9.747	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.002	0.002	7.248	0.278	0.278	0.000	0.000	0.000	0.000
52	A	52	CYS	0	-0.061	-0.007	6.814	-0.229	-0.229	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.017	-0.026	5.790	0.787	0.787	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.807	-0.879	4.464	2.834	3.042	-0.001	-0.016	-0.191	0.000
55	A	55	TRP	0	-0.012	-0.023	7.504	-0.457	-0.457	0.000	0.000	0.000	0.000
56	A	56	ARG	0	0.135	0.062	10.460	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.008	0.009	11.801	0.111	0.111	0.000	0.000	0.000	0.000
58	A	58	HIS	0	-0.049	-0.044	10.116	0.102	0.102	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.780	-0.868	6.595	-0.097	-0.097	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.022	-0.024	5.984	0.140	0.140	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.856	0.919	7.780	0.609	0.609	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.035	0.021	10.221	-0.049	-0.049	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.061	-0.030	10.770	-0.034	-0.034	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.900	-0.953	13.423	-0.043	-0.043	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.026	-0.026	16.205	-0.059	-0.059	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.034	0.002	18.804	0.034	0.034	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.834	-0.923	19.755	0.012	0.012	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.026	-0.019	16.155	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.795	-0.884	21.279	0.032	0.032	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.011	-0.037	20.124	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	GLN	0	0.034	0.004	20.480	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.032	-0.009	19.233	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.008	0.021	14.464	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.045	0.012	15.972	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.009	-0.005	18.076	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.815	-0.922	13.428	-0.240	-0.240	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.007	-0.012	13.222	-0.072	-0.072	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.021	-0.003	14.676	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.004	0.000	16.092	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.033	-0.020	7.411	-0.058	-0.058	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.021	-0.017	13.371	-0.044	-0.044	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.959	-0.953	15.355	-0.306	-0.306	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.064	0.040	13.778	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.845	0.921	9.379	0.713	0.713	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.042	-0.007	13.984	0.037	0.037	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.070	-0.032	12.710	0.034	0.034	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.917	0.951	17.397	0.161	0.161	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.868	-0.934	20.451	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.040	-0.020	16.477	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	GLN	0	0.014	0.020	17.570	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	MET	0	0.001	0.008	16.171	0.020	0.020	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.006	0.012	15.945	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.039	0.023	15.760	0.057	0.057	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.019	-0.002	16.164	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.032	-0.005	18.204	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	96	HIS	0	0.044	-0.001	20.524	-0.031	-0.031	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.068	0.034	17.334	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	98	CYS	0	-0.106	-0.040	18.128	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	99	TRP	0	0.036	0.024	21.053	-0.031	-0.031	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.004	0.012	16.749	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.001	-0.013	19.268	-0.061	-0.061	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.010	-0.025	20.143	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.822	-0.917	22.055	0.012	0.012	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.008	0.001	18.536	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	105	CYS	0	-0.095	-0.055	21.882	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.891	-0.905	24.270	0.035	0.035	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.083	-0.025	22.836	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.048	-0.029	20.501	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.044	-0.040	24.988	0.008	0.008	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.117	0.072	26.489	0.008	0.008	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.051	-0.045	27.869	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.842	0.922	21.310	0.058	0.058	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.054	0.036	20.685	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.012	0.017	24.365	0.009	0.009	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.900	0.943	24.673	-0.135	-0.135	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.008	-0.009	21.650	0.015	0.015	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.031	-0.004	20.478	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.003	0.007	20.560	0.024	0.024	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.013	-0.010	17.323	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.764	-0.911	21.110	0.352	0.352	0.000	0.000	0.000	0.000
121	A	121	TRP	0	0.031	0.001	23.055	0.017	0.017	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.013	-0.015	24.834	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.021	-0.010	28.103	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	124	GLN	0	0.034	0.003	30.496	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	125	PRO	0	-0.009	0.030	32.092	0.009	0.009	0.000	0.000	0.000	0.000
126	A	126	HIS	0	0.028	-0.002	31.623	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.017	-0.010	34.864	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.060	0.026	34.816	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.016	0.007	27.081	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	TRP	0	0.013	-0.004	31.226	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.019	0.010	33.098	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	GLN	0	0.079	0.060	29.417	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.014	-0.007	26.716	0.008	0.008	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.002	0.001	29.333	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.928	-0.976	31.021	0.145	0.145	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.011	-0.014	27.426	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.078	-0.069	26.828	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.025	0.025	28.583	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.035	0.004	29.234	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.083	-0.049	29.669	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.950	-0.983	30.847	0.120	0.120	0.000	0.000	0.000	0.000
142	A	142	TYR	0	-0.003	0.046	23.760	0.022	0.022	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.035	-0.014	25.394	0.020	0.020	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.064	0.033	27.175	0.018	0.018	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.052	0.026	28.950	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.908	0.943	20.652	-0.301	-0.301	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.103	-0.062	25.275	0.035	0.035	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.024	0.011	26.776	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.043	0.016	24.544	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.057	-0.030	20.464	0.026	0.026	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.873	-0.935	24.342	0.240	0.240	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.949	-0.964	27.461	0.222	0.222	0.000	0.000	0.000	0.000
153	A	153	TRP	0	-0.076	-0.065	21.109	0.032	0.032	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.027	-0.027	23.082	0.022	0.022	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.788	-0.844	24.029	0.226	0.226	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.095	-0.093	27.261	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.084	-0.037	23.003	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.887	-0.938	24.489	0.290	0.290	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.023	-0.014	18.130	0.055	0.055	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.042	0.021	17.854	0.027	0.027	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.820	-0.904	13.946	0.703	0.703	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.009	-0.004	14.950	0.088	0.088	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.004	-0.005	17.402	0.016	0.016	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.010	-0.014	12.474	-0.060	-0.060	0.000	0.000	0.000	0.000
165	A	165	HIS	0	0.070	0.033	12.565	-0.040	-0.040	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.043	-0.026	14.966	0.015	0.015	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.889	0.941	17.203	-0.435	-0.435	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.053	-0.026	13.969	-0.081	-0.081	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.924	-0.966	10.101	1.470	1.470	0.000	0.000	0.000	0.000
170	A	170	MET	0	0.001	0.018	13.595	-0.062	-0.062	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.083	-0.039	16.539	-0.061	-0.061	0.000	0.000	0.000	0.000
172	A	172	TRP	0	-0.058	-0.012	10.705	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.079	-0.004	10.991	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	174	HIS	0	0.045	0.026	16.231	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.053	0.003	19.035	0.010	0.010	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.937	-0.977	21.090	0.041	0.041	0.000	0.000	0.000	0.000
177	A	177	MET	0	-0.041	0.000	14.494	-0.028	-0.028	0.000	0.000	0.000	0.000
178	A	178	TRP	0	-0.015	-0.013	19.071	0.021	0.021	0.000	0.000	0.000	0.000
179	A	179	GLN	0	0.032	0.012	21.218	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.865	0.975	17.994	-0.054	-0.054	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.034	0.013	19.869	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	182	CYS	0	-0.045	-0.010	21.500	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.828	0.894	23.987	-0.067	-0.067	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.854	-0.936	21.938	0.064	0.064	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.014	0.008	21.889	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.879	-0.950	25.124	0.094	0.094	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.004	-0.006	27.161	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.032	-0.016	24.538	0.007	0.007	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.013	-0.025	26.902	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.835	0.948	30.580	-0.091	-0.091	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.059	-0.016	30.441	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	192	TRP	0	0.003	-0.012	28.155	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.030	0.035	32.580	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.031	-0.035	31.543	0.010	0.010	0.000	0.000	0.000	0.000
195	A	195	PRO	0	-0.008	0.006	27.526	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.012	-0.010	29.467	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.879	-0.923	32.565	0.083	0.083	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.789	0.880	26.148	-0.079	-0.079	0.000	0.000	0.000	0.000
199	A	199	MET	0	-0.012	0.004	28.194	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.905	-0.967	30.747	0.072	0.072	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.116	-0.053	32.625	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.010	0.008	28.308	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	203	PRO	0	0.005	-0.007	31.740	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	GLN	0	-0.058	-0.037	32.180	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.850	0.955	31.006	-0.069	-0.069	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.022	0.028	26.650	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.878	-0.946	28.768	0.107	0.107	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.014	-0.020	25.741	0.014	0.014	0.000	0.000	0.000	0.000
209	A	209	CYS	0	-0.054	-0.018	24.966	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	HIS	0	-0.039	-0.026	24.500	0.040	0.040	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.034	0.011	20.916	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	212	TYR	0	-0.002	-0.010	23.317	0.013	0.013	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.035	-0.014	23.996	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	214	GLN	0	-0.038	0.011	25.261	-0.030	-0.030	0.000	0.000	0.000	0.000
215	A	215	PRO	0	0.052	0.014	27.009	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.051	-0.011	28.322	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.011	-0.012	31.423	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	218	GLN	0	0.029	-0.010	34.473	0.011	0.011	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.855	-0.924	36.717	0.117	0.117	0.000	0.000	0.000	0.000
220	A	220	TYR	0	0.018	0.026	28.803	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.896	0.951	31.336	-0.183	-0.183	0.000	0.000	0.000	0.000
222	A	222	GLN	0	-0.032	-0.015	34.036	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.064	0.032	34.360	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	GLN	0	0.041	0.039	29.439	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.040	-0.022	34.314	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.926	-0.962	36.436	0.095	0.095	0.000	0.000	0.000	0.000
227	A	227	PHE	0	-0.002	0.003	33.826	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.002	-0.024	34.472	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.063	-0.009	36.293	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	230	GLY	0	-0.023	-0.002	39.511	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	231	HIS	1	0.844	0.930	36.078	-0.094	-0.094	0.000	0.000	0.000	0.000
232	A	232	SER	0	0.036	0.005	35.819	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	TRP	0	0.054	0.047	30.641	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	PHE	0	-0.032	-0.019	29.333	0.012	0.012	0.000	0.000	0.000	0.000
235	A	235	HIS	0	-0.026	-0.009	29.116	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.008	0.015	28.570	0.020	0.020	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.919	0.932	25.939	-0.206	-0.206	0.000	0.000	0.000	0.000
238	A	238	HIS	0	0.015	0.022	26.397	0.021	0.021	0.000	0.000	0.000	0.000
239	A	239	ILE	0	-0.017	-0.012	22.565	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	240	PRO	0	-0.021	-0.012	25.842	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.017	0.025	24.422	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.856	0.917	25.046	-0.249	-0.249	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.046	0.039	20.008	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	HIS	1	0.828	0.925	20.921	-0.389	-0.389	0.000	0.000	0.000	0.000
245	A	245	PHE	0	0.001	-0.014	16.652	0.016	0.016	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.075	0.048	18.051	0.035	0.035	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.021	-0.013	13.973	-0.042	-0.042	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.059	-0.018	12.067	0.056	0.056	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.779	-0.922	15.259	0.335	0.335	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.050	-0.029	18.542	-0.045	-0.045	0.000	0.000	0.000	0.000
251	A	251	PRO	0	0.042	0.034	14.682	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.017	-0.005	16.731	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.000	0.000	19.307	-0.021	-0.021	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.030	0.010	17.496	-0.021	-0.021	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.017	0.006	16.648	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.063	-0.042	18.283	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.009	0.008	21.861	-0.027	-0.027	0.000	0.000	0.000	0.000
258	A	258	ILE	0	0.002	0.002	16.765	-0.022	-0.022	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.853	0.929	17.918	-0.367	-0.367	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.899	-0.931	21.643	0.184	0.184	0.000	0.000	0.000	0.000
261	A	261	PHE	0	-0.029	-0.010	23.981	-0.021	-0.021	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.056	-0.043	19.654	-0.019	-0.019	0.000	0.000	0.000	0.000
263	A	263	GLN	0	-0.058	-0.003	23.496	-0.006	-0.006	0.000	0.000	0.000	0.000

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