FMO DATABASE

FMODB ID: LN179

Calculation Name: 2CXI-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 2CXI

Chain ID: A

ChEMBL ID:
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UniProt ID: O73984

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptHSide
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	347
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5865503.802443
FMO2-HF: Nuclear repulsion	5725332.945442
FMO2-HF: Total energy	-140170.857
FMO2-MP2: Total energy	-140584.242474

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-20.654	-7.259	9.475	-7.978	-14.888	-0.045

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.005

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	4	PHE	0	-0.078	-0.039	3.616	-1.554	1.606	-0.008	-1.517	-1.634	0.003
4	A	5	ASP	-1	-0.753	-0.835	5.954	-0.765	-0.765	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.008	0.006	9.456	-0.001	-0.001	0.000	0.000	0.000	0.000
6	A	7	SER	0	-0.028	-0.017	12.078	0.080	0.080	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.858	0.924	15.804	0.363	0.363	0.000	0.000	0.000	0.000
8	A	9	SER	0	0.044	0.012	17.600	0.008	0.008	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.812	-0.867	15.389	-0.515	-0.515	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.057	0.021	12.381	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.755	-0.851	16.458	-0.381	-0.381	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.715	0.826	18.838	0.393	0.393	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.048	-0.015	15.230	0.024	0.024	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.049	-0.029	16.547	0.015	0.015	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.011	0.001	20.023	0.030	0.030	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.873	0.941	22.606	0.339	0.339	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.026	-0.014	22.454	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	19	PHE	0	0.044	0.012	20.699	0.012	0.012	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.035	-0.050	22.669	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.026	-0.018	19.201	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.925	-0.956	19.723	-0.266	-0.266	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.815	-0.875	20.893	-0.313	-0.313	0.000	0.000	0.000	0.000
23	A	24	TRP	0	-0.063	-0.066	14.615	-0.064	-0.064	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.925	-0.954	15.884	-0.590	-0.590	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.909	-0.949	15.822	-0.423	-0.423	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.075	-0.040	16.182	-0.052	-0.052	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.011	-0.015	11.016	-0.094	-0.094	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.059	0.046	11.261	-0.209	-0.209	0.000	0.000	0.000	0.000
29	A	30	TYR	0	0.001	0.003	12.631	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.062	-0.023	10.331	0.038	0.038	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.833	0.909	8.243	0.419	0.419	0.000	0.000	0.000	0.000
32	A	33	CYS	0	-0.105	-0.052	6.650	-0.568	-0.568	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.764	-0.868	7.302	-0.265	-0.265	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.033	0.002	8.737	-0.366	-0.366	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.874	-0.915	8.673	-0.290	-0.290	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.898	-0.954	10.798	-0.162	-0.162	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.017	-0.019	13.724	-0.125	-0.125	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.076	-0.039	12.437	0.048	0.048	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.914	-0.971	18.873	-0.256	-0.256	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.927	-0.954	17.803	-0.207	-0.207	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.081	-0.056	22.025	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.027	0.028	25.476	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.840	0.940	18.992	0.332	0.332	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.034	0.016	18.543	0.001	0.001	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.015	-0.012	14.824	-0.037	-0.037	0.000	0.000	0.000	0.000
46	A	47	PHE	0	0.042	0.019	12.705	0.052	0.052	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.848	0.921	8.392	0.483	0.483	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.001	0.002	7.538	0.131	0.131	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.883	-0.963	4.474	-2.338	-2.114	-0.001	-0.053	-0.170	0.000
50	A	51	SER	0	-0.021	-0.022	2.147	0.126	1.953	1.919	-1.555	-2.190	0.001
51	A	52	LYS	1	0.865	0.923	2.192	-4.589	-2.666	3.138	-2.523	-2.539	-0.033
52	A	53	ASP	-1	-0.796	-0.888	4.676	0.432	0.571	-0.001	-0.012	-0.125	0.000
53	A	54	THR	0	-0.033	-0.037	3.038	-1.013	-0.300	0.079	-0.239	-0.553	0.000
54	A	55	ASN	0	-0.070	-0.036	4.083	0.216	0.288	-0.001	0.012	-0.083	0.000
55	A	56	ARG	1	0.852	0.912	5.604	0.981	0.981	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.038	0.007	5.240	-0.560	-0.560	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.824	-0.891	6.299	-1.123	-1.123	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.004	0.000	5.996	0.135	0.135	0.000	0.000	0.000	0.000
59	A	60	TRP	0	-0.111	-0.042	2.704	-4.251	-1.126	3.922	-1.452	-5.595	-0.019
60	A	61	SER	0	0.022	-0.023	4.835	0.299	0.347	-0.001	-0.002	-0.045	0.000
61	A	62	ALA	0	0.043	0.017	8.038	-0.049	-0.049	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.790	-0.859	11.334	-0.706	-0.706	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.027	0.018	10.189	0.096	0.096	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.005	-0.004	8.653	0.049	0.049	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.013	0.006	11.231	0.119	0.119	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.844	0.934	12.001	0.806	0.806	0.000	0.000	0.000	0.000
67	A	68	GLN	0	0.051	0.014	11.748	0.152	0.152	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.045	0.029	14.176	0.086	0.086	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.866	0.938	16.599	0.534	0.534	0.000	0.000	0.000	0.000
70	A	71	TRP	0	-0.058	-0.035	17.663	0.044	0.044	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.021	-0.003	17.186	0.049	0.049	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.056	-0.027	19.232	0.046	0.046	0.000	0.000	0.000	0.000
73	A	74	GLY	0	-0.036	-0.007	22.077	0.035	0.035	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.109	-0.053	22.068	0.027	0.027	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.946	-0.963	21.635	-0.279	-0.279	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.866	0.899	22.784	0.194	0.194	0.000	0.000	0.000	0.000
77	A	78	GLY	0	-0.025	0.004	23.035	0.018	0.018	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.003	-0.001	20.637	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.004	0.016	18.137	0.019	0.019	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.829	0.931	21.443	0.222	0.222	0.000	0.000	0.000	0.000
81	A	82	TYR	0	0.059	0.010	17.855	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.828	-0.883	23.600	-0.127	-0.127	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.017	0.008	23.810	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.798	0.885	26.562	0.138	0.138	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.905	0.955	28.720	0.064	0.064	0.000	0.000	0.000	0.000
86	A	87	SER	0	0.009	-0.011	28.793	0.003	0.003	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.044	-0.031	30.771	0.005	0.005	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.013	0.010	28.745	0.007	0.007	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.024	-0.005	30.498	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.021	-0.010	25.928	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.003	-0.001	28.994	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.004	0.003	25.531	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.751	-0.864	28.505	0.044	0.044	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.791	-0.876	29.411	0.042	0.042	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.843	0.899	31.068	-0.036	-0.036	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.009	0.019	25.744	0.009	0.009	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.915	0.979	26.526	-0.059	-0.059	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.857	-0.926	26.671	0.135	0.135	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.059	-0.033	25.367	0.012	0.012	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.798	0.869	15.920	-0.159	-0.159	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.037	0.018	22.229	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.020	-0.016	20.657	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.072	0.040	20.855	0.014	0.014	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.048	-0.012	18.564	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	106	TYR	0	0.047	0.003	20.218	0.005	0.005	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.035	0.036	20.250	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.009	0.010	22.213	0.007	0.007	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.003	0.012	19.838	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.871	-0.930	23.169	-0.117	-0.117	0.000	0.000	0.000	0.000
110	A	111	GLY	0	-0.034	-0.017	25.534	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.004	0.010	20.801	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.928	0.944	23.951	0.214	0.214	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.017	0.023	19.579	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.786	-0.844	20.489	-0.286	-0.286	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.902	-0.958	20.104	-0.208	-0.208	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.755	-0.855	17.040	-0.406	-0.406	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.014	-0.035	15.716	-0.039	-0.039	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.024	-0.017	15.936	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.002	-0.007	14.197	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	121	GLN	0	0.000	-0.013	10.470	-0.157	-0.157	0.000	0.000	0.000	0.000
121	A	122	MET	0	-0.022	0.001	11.001	-0.039	-0.039	0.000	0.000	0.000	0.000
122	A	123	ILE	0	0.040	0.012	12.542	0.017	0.017	0.000	0.000	0.000	0.000
123	A	124	GLN	0	0.031	0.017	7.152	0.030	0.030	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.021	0.015	7.019	0.065	0.065	0.000	0.000	0.000	0.000
125	A	126	GLN	0	-0.023	-0.029	8.026	0.063	0.063	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.968	-0.983	8.454	0.150	0.150	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.847	0.918	2.899	0.102	0.827	0.074	-0.161	-0.638	0.000
128	A	129	ILE	0	0.006	-0.005	4.684	0.206	0.337	-0.001	-0.005	-0.124	0.000
129	A	130	ALA	0	-0.006	-0.003	6.496	0.218	0.218	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.036	-0.011	4.877	0.040	0.040	0.000	0.000	0.000	0.000
131	A	132	THR	0	0.032	0.018	2.452	-1.511	-0.203	0.356	-0.471	-1.192	0.003
132	A	133	PHE	0	0.042	0.025	5.501	-0.111	-0.111	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.000	-0.002	7.224	-0.050	-0.050	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.877	0.948	9.172	-1.123	-1.123	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.974	0.982	9.567	-0.860	-0.860	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.914	0.963	11.150	-0.354	-0.354	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.940	0.997	13.055	-0.404	-0.404	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.922	-0.978	12.783	0.389	0.389	0.000	0.000	0.000	0.000
139	A	140	VAL	0	0.018	0.012	11.028	-0.052	-0.052	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.028	-0.008	12.114	0.063	0.063	0.000	0.000	0.000	0.000
141	A	142	ILE	0	0.011	0.004	10.720	-0.023	-0.023	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.038	0.040	14.606	0.016	0.016	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.033	-0.021	14.560	-0.025	-0.025	0.000	0.000	0.000	0.000
144	A	145	PHE	0	-0.010	-0.011	18.950	0.017	0.017	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.775	-0.861	22.675	-0.114	-0.114	0.000	0.000	0.000	0.000
146	A	147	PHE	0	0.015	-0.021	25.460	0.014	0.014	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.846	-0.906	27.300	-0.089	-0.089	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.738	0.867	27.286	0.086	0.086	0.000	0.000	0.000	0.000
149	A	150	ILE	0	-0.040	-0.007	26.515	0.009	0.009	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.872	0.932	30.567	0.019	0.019	0.000	0.000	0.000	0.000
151	A	152	PRO	0	0.027	0.012	30.950	0.006	0.006	0.000	0.000	0.000	0.000
152	A	153	PRO	0	-0.023	-0.028	32.488	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.026	0.028	26.806	0.002	0.002	0.000	0.000	0.000	0.000
154	A	155	TYR	0	-0.014	-0.008	29.919	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	TYR	0	0.030	0.006	22.705	0.005	0.005	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.813	0.862	27.225	-0.034	-0.034	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.010	-0.010	28.614	0.007	0.007	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.011	-0.008	30.155	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.846	-0.934	31.914	0.067	0.067	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.852	0.936	30.950	-0.110	-0.110	0.000	0.000	0.000	0.000
161	A	162	THR	0	0.010	-0.004	33.331	0.003	0.003	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.834	-0.893	33.000	0.035	0.035	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.872	0.927	33.231	-0.030	-0.030	0.000	0.000	0.000	0.000
164	A	165	PHE	0	0.026	0.019	25.746	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.031	0.031	30.216	0.007	0.007	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.004	0.013	25.113	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.014	-0.009	20.296	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.001	-0.001	24.132	0.014	0.014	0.000	0.000	0.000	0.000
169	A	170	TYR	0	-0.034	-0.015	25.428	0.006	0.006	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.849	0.903	29.062	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.873	-0.939	32.223	0.023	0.023	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.891	-0.952	32.391	0.029	0.029	0.000	0.000	0.000	0.000
173	A	174	MET	0	-0.046	-0.013	30.980	0.004	0.004	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.006	-0.036	32.208	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.011	-0.018	28.624	0.006	0.006	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.823	-0.891	29.113	0.120	0.120	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.835	-0.885	30.235	0.071	0.071	0.000	0.000	0.000	0.000
178	A	179	ILE	0	-0.056	-0.017	25.446	0.008	0.008	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.028	-0.026	24.372	0.014	0.014	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.850	-0.901	25.926	0.111	0.111	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.832	0.894	27.792	-0.084	-0.084	0.000	0.000	0.000	0.000
182	A	183	HIS	0	0.015	0.028	21.240	0.019	0.019	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.875	-0.941	18.717	0.185	0.185	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.822	0.892	15.560	-0.218	-0.218	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.004	0.007	19.872	0.017	0.017	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.881	0.929	22.764	-0.144	-0.144	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.864	-0.892	14.587	0.403	0.403	0.000	0.000	0.000	0.000
188	A	189	TYR	0	-0.072	-0.076	13.274	0.043	0.043	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.074	0.040	18.972	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	191	HIS	0	-0.041	-0.023	17.875	-0.032	-0.032	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.070	-0.031	16.775	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.025	-0.024	21.390	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.869	0.918	24.681	-0.194	-0.194	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.851	-0.902	27.184	0.163	0.163	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.801	0.902	26.889	-0.144	-0.144	0.000	0.000	0.000	0.000
196	A	197	GLN	0	-0.013	-0.015	29.887	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	198	PHE	0	-0.004	0.002	30.941	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	199	TYR	0	-0.028	-0.050	26.877	0.013	0.013	0.000	0.000	0.000	0.000
199	A	200	PRO	0	0.014	0.006	23.383	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.034	-0.012	25.791	0.004	0.004	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.020	0.002	22.640	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	203	ILE	0	-0.005	-0.002	26.317	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.737	-0.868	29.646	-0.021	-0.021	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.018	-0.053	31.538	0.006	0.006	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.958	-0.962	34.945	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	207	GLY	0	-0.030	-0.002	34.726	0.002	0.002	0.000	0.000	0.000	0.000
207	A	208	ASN	0	-0.008	-0.007	32.006	0.006	0.006	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.023	0.007	27.468	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.020	0.018	24.574	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	211	SER	0	0.017	-0.001	21.725	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	MET	0	0.044	0.049	23.429	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	213	PRO	0	-0.025	0.025	19.832	0.019	0.019	0.000	0.000	0.000	0.000
213	A	214	PRO	0	-0.022	-0.023	16.909	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	215	ILE	0	-0.007	-0.015	17.736	0.032	0.032	0.000	0.000	0.000	0.000
215	A	216	ILE	0	0.019	0.007	19.214	0.012	0.012	0.000	0.000	0.000	0.000
216	A	217	ASN	0	0.053	0.024	20.078	0.002	0.002	0.000	0.000	0.000	0.000
217	A	218	SER	0	0.002	-0.010	22.282	0.007	0.007	0.000	0.000	0.000	0.000
218	A	219	GLU	-1	-0.818	-0.892	24.982	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	220	PHE	0	-0.017	-0.026	26.953	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	221	THR	0	-0.007	0.014	28.100	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.042	0.025	26.427	0.002	0.002	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.830	0.917	23.297	0.019	0.019	0.000	0.000	0.000	0.000
223	A	224	VAL	0	0.055	0.037	20.376	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.034	-0.017	22.581	0.006	0.006	0.000	0.000	0.000	0.000
225	A	226	THR	0	0.059	0.009	22.351	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.873	-0.931	24.291	-0.114	-0.114	0.000	0.000	0.000	0.000
227	A	228	THR	0	-0.082	-0.047	23.838	0.007	0.007	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.856	0.927	24.931	0.105	0.105	0.000	0.000	0.000	0.000
229	A	230	ASN	0	-0.037	-0.026	25.544	-0.024	-0.024	0.000	0.000	0.000	0.000
230	A	231	VAL	0	0.015	0.016	19.835	0.012	0.012	0.000	0.000	0.000	0.000
231	A	232	PHE	0	-0.003	-0.010	23.029	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	233	ILE	0	0.006	-0.009	16.642	0.002	0.002	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.872	-0.952	18.908	0.014	0.014	0.000	0.000	0.000	0.000
234	A	235	VAL	0	0.005	0.003	14.434	0.003	0.003	0.000	0.000	0.000	0.000
235	A	236	THR	0	0.054	0.034	16.879	0.016	0.016	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.006	-0.004	16.359	0.027	0.027	0.000	0.000	0.000	0.000
237	A	238	TRP	0	-0.006	-0.006	17.613	-0.020	-0.020	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.901	0.946	17.459	-0.145	-0.145	0.000	0.000	0.000	0.000
239	A	240	LEU	0	0.064	0.036	17.992	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	241	GLH	0	-0.054	-0.071	15.171	0.005	0.005	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.877	0.930	11.057	-0.392	-0.392	0.000	0.000	0.000	0.000
242	A	243	VAL	0	-0.007	0.001	13.699	-0.027	-0.027	0.000	0.000	0.000	0.000
243	A	244	MET	0	0.016	0.007	15.708	-0.032	-0.032	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.021	0.022	10.355	-0.029	-0.029	0.000	0.000	0.000	0.000
245	A	246	ALA	0	0.044	0.012	11.206	-0.068	-0.068	0.000	0.000	0.000	0.000
246	A	247	LEU	0	0.002	-0.002	12.154	-0.059	-0.059	0.000	0.000	0.000	0.000
247	A	248	ASN	0	-0.005	-0.013	15.300	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	249	VAL	0	0.011	0.021	9.031	-0.030	-0.030	0.000	0.000	0.000	0.000
249	A	250	MET	0	-0.019	0.008	12.012	-0.057	-0.057	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.032	-0.029	13.727	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.032	-0.027	15.105	-0.020	-0.020	0.000	0.000	0.000	0.000
252	A	253	ALA	0	0.024	0.024	12.388	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	254	LEU	0	0.000	-0.012	14.455	0.018	0.018	0.000	0.000	0.000	0.000
254	A	255	ALA	0	-0.013	-0.005	17.605	0.023	0.023	0.000	0.000	0.000	0.000
255	A	256	GLU	-1	-0.859	-0.917	15.600	-0.461	-0.461	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.700	0.808	14.307	0.529	0.529	0.000	0.000	0.000	0.000
257	A	258	GLY	0	-0.030	-0.009	20.096	0.030	0.030	0.000	0.000	0.000	0.000
258	A	259	GLY	0	-0.033	-0.018	21.664	0.027	0.027	0.000	0.000	0.000	0.000
259	A	260	LYS	1	0.918	0.945	22.897	0.160	0.160	0.000	0.000	0.000	0.000
260	A	261	ILE	0	0.055	0.035	20.362	0.011	0.011	0.000	0.000	0.000	0.000
261	A	262	ARG	1	0.794	0.877	23.935	0.151	0.151	0.000	0.000	0.000	0.000
262	A	263	SER	0	0.015	-0.021	24.957	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	264	VAL	0	-0.039	-0.003	25.192	0.007	0.007	0.000	0.000	0.000	0.000
264	A	265	ARG	1	0.830	0.911	27.175	0.028	0.028	0.000	0.000	0.000	0.000
265	A	266	VAL	0	-0.010	-0.004	24.679	0.005	0.005	0.000	0.000	0.000	0.000
266	A	267	VAL	0	0.000	-0.004	28.112	0.002	0.002	0.000	0.000	0.000	0.000
267	A	268	TYR	0	-0.005	-0.014	23.894	0.011	0.011	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.810	0.892	30.726	-0.032	-0.032	0.000	0.000	0.000	0.000
269	A	270	ASP	-1	-0.922	-0.970	32.930	0.027	0.027	0.000	0.000	0.000	0.000
270	A	271	PHE	0	-0.052	-0.022	26.958	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	272	GLU	-1	-0.825	-0.901	30.638	-0.026	-0.026	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.033	-0.022	24.245	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.792	-0.856	27.188	-0.080	-0.080	0.000	0.000	0.000	0.000
274	A	275	THR	0	-0.027	-0.005	21.869	0.001	0.001	0.000	0.000	0.000	0.000
275	A	276	PRO	0	0.041	0.004	19.908	0.006	0.006	0.000	0.000	0.000	0.000
276	A	277	ASP	-1	-0.839	-0.907	21.385	-0.107	-0.107	0.000	0.000	0.000	0.000
277	A	278	LEU	0	-0.045	-0.036	18.926	-0.012	-0.012	0.000	0.000	0.000	0.000
278	A	279	THR	0	-0.036	-0.030	21.820	-0.013	-0.013	0.000	0.000	0.000	0.000
279	A	280	PRO	0	-0.063	-0.028	21.765	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	281	LYS	1	0.878	0.943	16.438	0.199	0.199	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.904	-0.962	21.841	-0.116	-0.116	0.000	0.000	0.000	0.000
282	A	283	PHE	0	-0.025	-0.020	21.742	0.009	0.009	0.000	0.000	0.000	0.000
283	A	284	GLU	-1	-0.824	-0.872	24.040	-0.077	-0.077	0.000	0.000	0.000	0.000
284	A	285	VAL	0	-0.003	0.001	24.583	0.009	0.009	0.000	0.000	0.000	0.000
285	A	286	GLU	-1	-0.813	-0.885	26.911	-0.059	-0.059	0.000	0.000	0.000	0.000
286	A	287	LEU	0	0.038	-0.004	27.658	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	288	ASP	-1	-0.822	-0.894	29.595	-0.061	-0.061	0.000	0.000	0.000	0.000
288	A	289	TYR	0	-0.015	-0.003	23.709	0.004	0.004	0.000	0.000	0.000	0.000
289	A	290	ILE	0	0.041	0.016	23.472	0.003	0.003	0.000	0.000	0.000	0.000
290	A	291	ARG	1	0.782	0.894	26.585	0.084	0.084	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.825	0.895	29.393	0.058	0.058	0.000	0.000	0.000	0.000
292	A	293	LEU	0	-0.044	-0.024	25.384	0.009	0.009	0.000	0.000	0.000	0.000
293	A	294	SER	0	-0.033	-0.024	24.713	0.002	0.002	0.000	0.000	0.000	0.000
294	A	295	GLY	0	-0.024	0.000	25.720	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	296	LEU	0	-0.025	-0.003	24.666	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	297	GLU	-1	-0.937	-0.986	29.050	-0.068	-0.068	0.000	0.000	0.000	0.000
297	A	298	LEU	0	-0.007	0.027	26.283	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	299	ASN	0	-0.029	-0.043	30.664	0.009	0.009	0.000	0.000	0.000	0.000
299	A	300	ASP	-1	-0.778	-0.913	30.907	-0.099	-0.099	0.000	0.000	0.000	0.000
300	A	301	GLY	0	-0.008	-0.003	30.306	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	302	GLU	-1	-0.795	-0.885	29.087	-0.136	-0.136	0.000	0.000	0.000	0.000
302	A	303	ILE	0	0.009	0.008	25.358	-0.017	-0.017	0.000	0.000	0.000	0.000
303	A	304	LYS	1	0.850	0.921	25.442	0.137	0.137	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.881	-0.936	25.710	-0.207	-0.207	0.000	0.000	0.000	0.000
305	A	306	LEU	0	-0.038	-0.009	22.498	-0.021	-0.021	0.000	0.000	0.000	0.000
306	A	307	LEU	0	0.015	0.001	20.719	-0.029	-0.029	0.000	0.000	0.000	0.000
307	A	308	GLU	-1	-0.867	-0.931	21.081	-0.217	-0.217	0.000	0.000	0.000	0.000
308	A	309	LYS	1	0.918	0.950	20.470	0.233	0.233	0.000	0.000	0.000	0.000
309	A	310	MET	0	-0.028	0.019	14.326	-0.050	-0.050	0.000	0.000	0.000	0.000
310	A	311	MET	0	-0.069	-0.025	13.727	-0.023	-0.023	0.000	0.000	0.000	0.000
311	A	312	TYR	0	-0.035	-0.049	17.155	0.041	0.041	0.000	0.000	0.000	0.000
312	A	313	GLU	-1	-0.909	-0.963	21.386	-0.162	-0.162	0.000	0.000	0.000	0.000
313	A	314	VAL	0	0.039	0.007	24.672	0.009	0.009	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.955	-0.965	27.067	-0.095	-0.095	0.000	0.000	0.000	0.000
315	A	316	ILE	0	0.007	0.012	29.652	0.006	0.006	0.000	0.000	0.000	0.000
316	A	317	SER	0	-0.017	-0.010	32.378	0.006	0.006	0.000	0.000	0.000	0.000
317	A	318	ARG	1	0.904	0.931	35.336	0.060	0.060	0.000	0.000	0.000	0.000
318	A	319	GLY	0	0.077	0.058	34.084	0.004	0.004	0.000	0.000	0.000	0.000
319	A	320	ARG	1	0.770	0.871	30.879	0.056	0.056	0.000	0.000	0.000	0.000
320	A	321	ALA	0	0.009	-0.001	27.361	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	322	LYS	1	0.886	0.926	27.884	0.081	0.081	0.000	0.000	0.000	0.000
322	A	323	LEU	0	-0.028	-0.024	22.437	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	324	LYS	1	0.896	0.947	23.456	0.145	0.145	0.000	0.000	0.000	0.000
324	A	325	TYR	0	0.033	0.021	16.681	-0.019	-0.019	0.000	0.000	0.000	0.000
325	A	326	PRO	0	0.050	0.023	16.186	0.035	0.035	0.000	0.000	0.000	0.000
326	A	327	ALA	0	0.009	0.009	17.031	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	328	PHE	0	-0.019	-0.026	12.740	0.033	0.033	0.000	0.000	0.000	0.000
328	A	329	ARG	1	0.791	0.862	12.041	0.353	0.353	0.000	0.000	0.000	0.000
329	A	330	ASP	-1	-0.844	-0.915	12.267	-0.050	-0.050	0.000	0.000	0.000	0.000
330	A	331	ASP	-1	-0.774	-0.853	10.815	-0.345	-0.345	0.000	0.000	0.000	0.000
331	A	332	ILE	0	-0.035	0.012	12.917	0.043	0.043	0.000	0.000	0.000	0.000
332	A	333	MET	0	-0.093	-0.055	14.393	0.045	0.045	0.000	0.000	0.000	0.000
333	A	334	HIS	0	-0.057	-0.036	18.448	0.009	0.009	0.000	0.000	0.000	0.000
334	A	335	ALA	0	0.053	0.023	20.144	-0.021	-0.021	0.000	0.000	0.000	0.000
335	A	336	ARG	1	0.907	0.954	16.856	-0.078	-0.078	0.000	0.000	0.000	0.000
336	A	337	ASP	-1	-0.719	-0.868	15.994	-0.049	-0.049	0.000	0.000	0.000	0.000
337	A	338	ILE	0	0.009	0.014	17.198	-0.036	-0.036	0.000	0.000	0.000	0.000
338	A	339	LEU	0	-0.046	-0.025	19.821	-0.020	-0.020	0.000	0.000	0.000	0.000
339	A	340	GLU	-1	-0.904	-0.952	14.339	-0.203	-0.203	0.000	0.000	0.000	0.000
340	A	341	ASP	-1	-0.773	-0.860	14.635	-0.452	-0.452	0.000	0.000	0.000	0.000
341	A	342	VAL	0	-0.021	-0.015	17.083	-0.020	-0.020	0.000	0.000	0.000	0.000
342	A	343	LEU	0	-0.026	-0.012	18.785	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	344	ILE	0	0.011	-0.001	13.040	-0.022	-0.022	0.000	0.000	0.000	0.000
344	A	345	ALA	0	0.014	0.005	17.059	-0.016	-0.016	0.000	0.000	0.000	0.000
345	A	346	TYR	0	-0.081	-0.048	19.355	0.012	0.012	0.000	0.000	0.000	0.000
346	A	347	GLY	0	-0.004	0.012	19.328	0.019	0.019	0.000	0.000	0.000	0.000
347	A	348	TYR	0	-0.092	-0.041	14.450	0.023	0.023	0.000	0.000	0.000	0.000

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