FMO DATABASE

FMODB ID: 8J33Y

Calculation Name: 2CXI-A-Xray307

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	348
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5871849.728596
FMO2-HF: Nuclear repulsion	5731530.669161
FMO2-HF: Total energy	-140319.059435
FMO2-MP2: Total energy	-140732.848781

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:ACE )

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

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.
-0.334	-5.993	7.738	0.293	-2.37	-0.022

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.037

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	LYS	1	0.969	0.985	3.777	1.577	2.065	0.001	-0.235	-0.253	0.001
4	A	4	PHE	0	-0.089	-0.046	6.969	0.401	0.401	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.742	-0.836	10.168	-0.585	-0.585	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.003	0.003	12.990	0.048	0.048	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.001	0.004	15.706	0.012	0.012	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.904	0.960	19.236	0.181	0.181	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.041	0.005	20.445	0.014	0.014	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.822	-0.878	19.154	-0.179	-0.179	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.035	0.011	15.025	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.766	-0.870	19.326	-0.145	-0.145	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.695	0.815	22.672	0.156	0.156	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.046	-0.015	18.462	0.014	0.014	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.032	-0.021	18.404	0.015	0.015	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.022	-0.009	22.163	0.014	0.014	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.912	0.960	24.753	0.091	0.091	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.063	-0.029	24.508	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.055	0.024	22.191	0.011	0.011	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.048	-0.026	24.372	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.026	-0.016	20.903	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.930	-0.958	21.131	-0.136	-0.136	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.836	-0.925	21.906	-0.120	-0.120	0.000	0.000	0.000	0.000
24	A	24	TRP	0	-0.083	-0.070	16.253	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.937	-0.960	17.131	-0.318	-0.318	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.890	-0.941	16.537	-0.167	-0.167	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.065	-0.033	16.871	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.030	-0.029	12.314	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.043	0.034	11.964	-0.039	-0.039	0.000	0.000	0.000	0.000
30	A	30	TYR	0	0.016	0.014	12.595	0.035	0.035	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.088	-0.037	11.245	0.043	0.043	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.819	0.899	8.019	-0.345	-0.345	0.000	0.000	0.000	0.000
33	A	33	CYS	0	-0.092	-0.051	6.985	-0.189	-0.189	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.857	-0.925	8.247	-0.279	-0.279	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.048	0.007	10.071	-0.177	-0.177	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.932	-0.958	10.120	-0.797	-0.797	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.895	-0.952	12.131	-0.292	-0.292	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.029	-0.023	15.576	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	39	TRP	0	-0.079	-0.040	15.908	0.014	0.014	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.912	-0.975	21.455	-0.157	-0.157	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.932	-0.952	21.957	-0.221	-0.221	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.057	-0.045	25.798	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.021	0.027	28.901	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.867	0.957	23.319	0.184	0.184	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.030	0.015	21.007	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.010	-0.004	18.281	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.037	0.017	14.938	0.015	0.015	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.842	0.917	10.816	0.632	0.632	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.004	0.002	9.657	0.024	0.024	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.896	-0.966	4.723	-3.468	-3.550	0.000	-0.020	0.103	0.000
51	A	51	SER	0	-0.008	-0.016	3.826	0.556	0.886	0.003	-0.103	-0.231	0.000
52	A	52	LYS	1	0.930	0.993	2.427	3.225	-3.810	6.866	1.283	-1.114	-0.021
53	A	53	ASP	-1	-0.783	-0.885	3.749	2.133	2.582	0.046	-0.175	-0.320	-0.001
54	A	54	THR	0	-0.044	-0.061	2.642	-0.690	-0.218	0.754	-0.615	-0.610	-0.001
55	A	55	ASN	0	-0.075	-0.022	3.374	-0.609	-0.988	0.068	0.194	0.118	0.000
56	A	56	ARG	1	0.860	0.930	5.860	-0.455	-0.455	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.035	0.006	7.110	-0.204	-0.204	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.838	-0.904	8.431	-0.060	-0.060	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.024	-0.016	7.487	-0.050	-0.050	0.000	0.000	0.000	0.000
60	A	60	TRP	0	-0.097	-0.032	4.032	-0.257	-0.176	0.000	-0.030	-0.051	0.000
61	A	61	SER	0	0.005	-0.023	8.292	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.055	0.019	11.860	0.009	0.009	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.810	-0.878	14.743	-0.182	-0.182	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.006	0.005	12.572	0.035	0.035	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.001	-0.008	10.721	0.027	0.027	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.026	0.011	13.101	0.032	0.032	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.881	0.964	13.922	0.081	0.081	0.000	0.000	0.000	0.000
68	A	68	GLN	0	0.041	0.005	12.323	0.074	0.074	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.050	0.030	15.201	0.021	0.021	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.866	0.947	17.534	0.105	0.105	0.000	0.000	0.000	0.000
71	A	71	TRP	0	-0.065	-0.041	18.554	0.010	0.010	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.013	0.001	17.609	0.011	0.011	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.047	-0.022	19.679	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.041	-0.009	22.725	0.006	0.006	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.106	-0.056	23.314	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.958	-0.972	22.880	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.941	0.956	23.570	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.019	0.009	23.672	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.000	0.003	21.842	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.030	0.031	19.485	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.836	0.926	22.773	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.076	0.022	19.701	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.902	-0.951	25.547	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.012	0.011	26.189	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.848	0.928	29.092	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.975	0.995	31.765	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.001	-0.010	32.312	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.051	-0.035	34.243	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.015	0.016	32.686	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.041	-0.016	34.133	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.009	-0.004	29.861	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.013	-0.006	32.864	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.002	-0.001	29.069	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.779	-0.893	32.085	0.034	0.034	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.882	-0.946	32.564	0.045	0.045	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.906	0.948	33.803	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.001	0.012	29.148	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.916	0.981	28.380	-0.077	-0.077	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.884	-0.953	28.882	0.083	0.083	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.081	-0.048	28.227	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.782	0.860	19.059	-0.077	-0.077	0.000	0.000	0.000	0.000
102	A	102	PRO	0	-0.034	0.020	24.580	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.016	-0.014	23.496	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.067	0.030	24.189	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.046	-0.012	21.662	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.035	0.003	24.018	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.020	0.027	23.973	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.006	0.017	25.908	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.007	0.008	23.390	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.907	-0.962	26.829	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.050	-0.025	29.242	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.009	0.009	24.720	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.914	0.936	28.015	0.072	0.072	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.016	0.029	24.235	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.769	-0.850	24.867	-0.122	-0.122	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.909	-0.965	24.698	-0.135	-0.135	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.794	-0.891	21.376	-0.205	-0.205	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.023	-0.021	20.146	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.022	-0.016	20.454	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.010	0.004	19.150	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	121	GLN	0	0.033	0.009	14.627	-0.043	-0.043	0.000	0.000	0.000	0.000
122	A	122	MET	0	-0.030	-0.003	15.616	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.031	0.013	17.123	0.013	0.013	0.000	0.000	0.000	0.000
124	A	124	GLN	0	0.022	0.013	12.214	-0.049	-0.049	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.015	0.007	11.100	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.024	-0.031	12.649	0.029	0.029	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.981	-0.995	13.783	-0.185	-0.185	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.862	0.926	8.398	0.864	0.864	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.015	0.005	9.080	0.139	0.139	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.005	-0.004	10.890	0.117	0.117	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.034	-0.014	8.728	0.066	0.066	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.020	0.015	4.507	-0.012	0.005	0.000	-0.006	-0.012	0.000
133	A	133	PHE	0	0.053	0.027	7.757	0.125	0.125	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.007	-0.004	9.529	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.894	0.963	10.261	-0.599	-0.599	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.951	0.969	12.055	-0.152	-0.152	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.929	0.976	13.927	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.942	1.005	16.201	-0.159	-0.159	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.957	-1.008	14.419	0.335	0.335	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.029	0.014	14.346	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.036	-0.011	15.695	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.019	0.009	15.082	0.009	0.009	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.032	0.034	19.094	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.020	-0.019	19.319	0.005	0.005	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.044	-0.023	23.565	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.785	-0.882	27.295	-0.041	-0.041	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.010	-0.024	29.985	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.868	-0.922	31.681	-0.024	-0.024	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.766	0.880	31.938	0.045	0.045	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.042	-0.008	31.056	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.900	0.959	35.133	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	PRO	0	0.026	0.016	35.246	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.021	-0.026	36.603	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.015	0.039	31.080	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.023	-0.011	34.144	0.005	0.005	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.016	0.003	26.106	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.968	0.956	31.176	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.009	-0.006	32.259	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.027	-0.018	33.635	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.846	-0.937	35.272	0.020	0.020	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.870	0.940	33.981	-0.028	-0.028	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.020	-0.019	36.626	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.949	-0.962	36.573	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.965	0.975	37.135	0.005	0.005	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.041	0.015	29.786	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.045	0.044	34.918	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	PRO	0	-0.010	0.004	29.746	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.020	-0.005	25.460	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.004	-0.009	29.120	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.042	-0.019	30.274	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.858	0.918	34.099	0.043	0.043	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.886	-0.927	37.352	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.980	-0.995	37.122	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	174	MET	0	-0.046	-0.027	35.244	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.011	-0.011	36.376	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.000	-0.010	32.474	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.817	-0.866	32.621	0.014	0.014	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.849	-0.921	33.691	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.053	-0.012	29.377	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.036	-0.029	27.733	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.882	-0.916	29.381	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.838	0.899	31.361	0.008	0.008	0.000	0.000	0.000	0.000
183	A	183	HIS	0	0.043	0.037	25.859	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.929	-0.969	24.150	-0.068	-0.068	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.920	0.952	19.508	0.084	0.084	0.000	0.000	0.000	0.000
186	A	186	GLY	0	-0.002	0.005	23.843	0.010	0.010	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.886	0.937	26.007	0.037	0.037	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.946	-0.966	18.175	-0.049	-0.049	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.044	-0.036	16.807	0.015	0.015	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.079	0.039	22.172	0.011	0.011	0.000	0.000	0.000	0.000
191	A	191	HIS	0	-0.056	-0.037	20.311	0.007	0.007	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.069	-0.023	19.416	0.010	0.010	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.013	-0.018	23.824	0.006	0.006	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.962	0.986	27.265	-0.032	-0.032	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.908	-0.947	29.644	0.038	0.038	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.826	0.933	29.007	-0.061	-0.061	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.010	-0.012	32.216	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	198	PHE	0	0.001	0.007	33.781	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.071	-0.101	30.215	0.005	0.005	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.012	0.008	26.670	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.015	-0.007	29.528	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.036	-0.001	26.995	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.021	-0.006	30.576	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.744	-0.884	34.047	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.019	-0.061	36.035	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.985	-0.994	39.480	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.037	-0.005	39.158	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	ASN	0	0.008	0.007	36.669	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.005	-0.002	31.841	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.007	0.006	29.065	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.001	-0.012	26.138	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	MET	0	0.047	0.045	27.569	0.006	0.006	0.000	0.000	0.000	0.000
213	A	213	PRO	0	-0.014	0.030	23.767	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	PRO	0	-0.026	-0.026	20.388	0.003	0.003	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.019	-0.024	21.369	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	ILE	0	0.009	0.002	23.284	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	217	ASN	0	0.074	0.026	25.216	0.008	0.008	0.000	0.000	0.000	0.000
218	A	218	SER	0	0.011	0.010	26.854	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.852	-0.917	29.953	-0.055	-0.055	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.014	-0.031	32.037	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	221	THR	0	0.015	0.026	33.064	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.037	0.019	31.136	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.868	0.946	28.351	0.054	0.054	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.054	0.052	25.061	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.022	-0.011	27.621	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.066	0.010	27.002	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.931	-0.951	28.957	-0.057	-0.057	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.140	-0.094	28.404	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.970	0.989	29.381	0.040	0.040	0.000	0.000	0.000	0.000
230	A	230	ASN	0	-0.020	-0.006	29.649	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	VAL	0	0.027	0.027	23.898	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	PHE	0	-0.017	-0.016	27.247	0.007	0.007	0.000	0.000	0.000	0.000
233	A	233	ILE	0	0.013	-0.009	20.658	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.862	-0.950	23.282	0.020	0.020	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.006	0.012	18.178	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	THR	0	0.041	0.029	20.763	0.008	0.008	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.008	-0.006	19.792	0.010	0.010	0.000	0.000	0.000	0.000
238	A	238	TRP	0	0.002	-0.004	20.020	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.902	0.945	19.224	-0.170	-0.170	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.063	0.032	20.360	0.007	0.007	0.000	0.000	0.000	0.000
241	A	241	GLH	0	-0.060	-0.065	15.862	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.915	0.961	12.329	-0.419	-0.419	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.011	-0.001	16.348	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	MET	0	0.011	0.008	18.804	-0.021	-0.021	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.005	0.030	12.223	-0.024	-0.024	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.051	0.015	14.357	-0.020	-0.020	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.007	-0.004	15.344	-0.035	-0.035	0.000	0.000	0.000	0.000
248	A	248	ASN	0	0.014	-0.005	17.412	-0.035	-0.035	0.000	0.000	0.000	0.000
249	A	249	VAL	0	0.009	0.018	12.044	-0.020	-0.020	0.000	0.000	0.000	0.000
250	A	250	MET	0	-0.025	0.006	15.281	-0.035	-0.035	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.023	-0.027	17.317	-0.017	-0.017	0.000	0.000	0.000	0.000
252	A	252	THR	0	-0.037	-0.027	17.395	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.020	0.022	15.741	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	254	LEU	0	0.012	-0.005	17.733	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.009	-0.007	21.231	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.884	-0.934	18.413	-0.072	-0.072	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.696	0.818	18.442	0.159	0.159	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.032	-0.012	23.654	0.004	0.004	0.000	0.000	0.000	0.000
259	A	259	GLY	0	-0.029	-0.013	25.167	0.006	0.006	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.909	0.941	26.432	0.033	0.033	0.000	0.000	0.000	0.000
261	A	261	ILE	0	0.053	0.036	23.018	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.865	0.930	27.025	0.011	0.011	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.010	-0.030	28.357	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	VAL	0	-0.014	0.007	28.659	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.866	0.952	30.420	-0.018	-0.018	0.000	0.000	0.000	0.000
266	A	266	VAL	0	0.005	-0.001	28.059	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.015	-0.012	31.484	0.004	0.004	0.000	0.000	0.000	0.000
268	A	268	TYR	0	0.013	0.000	27.126	0.003	0.003	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.896	0.954	33.872	-0.039	-0.039	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.915	-0.957	35.407	0.049	0.049	0.000	0.000	0.000	0.000
271	A	271	PHE	0	-0.065	-0.035	29.416	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.859	-0.933	33.574	0.030	0.030	0.000	0.000	0.000	0.000
273	A	273	ILE	0	-0.039	-0.020	26.943	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.819	-0.888	29.985	0.026	0.026	0.000	0.000	0.000	0.000
275	A	275	THR	0	-0.027	-0.009	24.914	0.007	0.007	0.000	0.000	0.000	0.000
276	A	276	PRO	0	0.035	-0.004	22.908	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	277	ASP	-1	-0.839	-0.911	23.812	0.061	0.061	0.000	0.000	0.000	0.000
278	A	278	LEU	0	-0.046	-0.040	20.861	0.008	0.008	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.045	-0.025	23.624	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	280	PRO	0	-0.060	-0.029	22.783	0.010	0.010	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.881	0.942	17.281	-0.180	-0.180	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.907	-0.957	22.475	0.068	0.068	0.000	0.000	0.000	0.000
283	A	283	PHE	0	-0.026	-0.020	21.246	0.014	0.014	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.875	-0.924	23.930	0.065	0.065	0.000	0.000	0.000	0.000
285	A	285	VAL	0	-0.010	-0.001	23.766	0.010	0.010	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.843	-0.919	26.270	0.061	0.061	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.037	-0.004	27.041	0.005	0.005	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.843	-0.924	28.619	0.056	0.056	0.000	0.000	0.000	0.000
289	A	289	TYR	0	-0.018	-0.009	21.831	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	ILE	0	0.039	0.020	22.540	0.005	0.005	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.811	0.925	25.437	-0.047	-0.047	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.852	0.913	27.978	-0.057	-0.057	0.000	0.000	0.000	0.000
293	A	293	LEU	0	-0.067	-0.036	23.920	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	SER	0	-0.012	-0.014	23.176	0.003	0.003	0.000	0.000	0.000	0.000
295	A	295	GLY	0	-0.034	0.000	24.174	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.028	-0.005	23.451	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.954	-0.989	27.700	0.044	0.044	0.000	0.000	0.000	0.000
298	A	298	LEU	0	0.013	0.030	25.217	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	299	ASN	0	-0.002	-0.006	29.759	0.006	0.006	0.000	0.000	0.000	0.000
300	A	300	ASP	-1	-0.802	-0.939	30.270	0.045	0.045	0.000	0.000	0.000	0.000
301	A	301	GLY	0	-0.034	-0.013	29.915	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.779	-0.894	28.554	0.018	0.018	0.000	0.000	0.000	0.000
303	A	303	ILE	0	0.000	0.003	24.719	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.849	0.920	25.103	-0.025	-0.025	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.946	-0.972	25.697	0.005	0.005	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.030	-0.006	22.025	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	307	LEU	0	0.000	-0.007	20.419	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.919	-0.970	21.245	0.019	0.019	0.000	0.000	0.000	0.000
309	A	309	LYS	1	0.993	0.989	20.451	0.013	0.013	0.000	0.000	0.000	0.000
310	A	310	MET	0	-0.058	0.004	14.038	-0.019	-0.019	0.000	0.000	0.000	0.000
311	A	311	MET	0	-0.072	-0.023	14.785	0.015	0.015	0.000	0.000	0.000	0.000
312	A	312	TYR	0	-0.046	-0.063	16.821	0.011	0.011	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.963	-0.988	21.795	0.028	0.028	0.000	0.000	0.000	0.000
314	A	314	VAL	0	0.037	0.012	24.815	0.010	0.010	0.000	0.000	0.000	0.000
315	A	315	GLU	-1	-0.958	-0.976	27.243	0.035	0.035	0.000	0.000	0.000	0.000
316	A	316	ILE	0	-0.003	0.007	29.871	0.005	0.005	0.000	0.000	0.000	0.000
317	A	317	SER	0	-0.036	-0.023	32.227	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	318	ARG	1	0.911	0.936	34.977	-0.040	-0.040	0.000	0.000	0.000	0.000
319	A	319	GLY	0	0.070	0.054	33.479	0.002	0.002	0.000	0.000	0.000	0.000
320	A	320	ARG	1	0.814	0.916	29.981	-0.074	-0.074	0.000	0.000	0.000	0.000
321	A	321	ALA	0	0.005	-0.002	26.981	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	322	LYS	1	0.933	0.965	27.603	-0.052	-0.052	0.000	0.000	0.000	0.000
323	A	323	LEU	0	-0.009	-0.010	22.109	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.923	0.969	23.934	-0.047	-0.047	0.000	0.000	0.000	0.000
325	A	325	TYR	0	0.037	0.015	17.377	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	PRO	0	0.040	0.018	17.284	0.001	0.001	0.000	0.000	0.000	0.000
327	A	327	ALA	0	0.005	0.013	17.974	0.021	0.021	0.000	0.000	0.000	0.000
328	A	328	PHE	0	-0.030	-0.036	13.992	0.013	0.013	0.000	0.000	0.000	0.000
329	A	329	ARG	1	0.806	0.891	13.042	-0.203	-0.203	0.000	0.000	0.000	0.000
330	A	330	ASP	-1	-0.861	-0.929	12.745	0.361	0.361	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.752	-0.851	10.671	0.379	0.379	0.000	0.000	0.000	0.000
332	A	332	ILE	0	-0.043	0.009	12.717	0.011	0.011	0.000	0.000	0.000	0.000
333	A	333	MET	0	-0.105	-0.057	13.674	-0.018	-0.018	0.000	0.000	0.000	0.000
334	A	334	HIS	0	-0.038	-0.038	17.593	-0.048	-0.048	0.000	0.000	0.000	0.000
335	A	335	ALA	0	0.072	0.031	19.194	0.003	0.003	0.000	0.000	0.000	0.000
336	A	336	ARG	1	0.909	0.945	16.832	-0.331	-0.331	0.000	0.000	0.000	0.000
337	A	337	ASP	-1	-0.735	-0.850	15.031	0.361	0.361	0.000	0.000	0.000	0.000
338	A	338	ILE	0	-0.009	0.005	16.331	-0.013	-0.013	0.000	0.000	0.000	0.000
339	A	339	LEU	0	-0.044	-0.028	19.059	-0.015	-0.015	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.902	-0.952	12.994	0.226	0.226	0.000	0.000	0.000	0.000
341	A	341	ASP	-1	-0.770	-0.862	14.211	0.165	0.165	0.000	0.000	0.000	0.000
342	A	342	VAL	0	-0.020	-0.016	16.373	-0.030	-0.030	0.000	0.000	0.000	0.000
343	A	343	LEU	0	-0.029	-0.016	17.399	-0.021	-0.021	0.000	0.000	0.000	0.000
344	A	344	ILE	0	-0.003	-0.006	12.172	-0.014	-0.014	0.000	0.000	0.000	0.000
345	A	345	ALA	0	0.012	0.002	16.174	-0.026	-0.026	0.000	0.000	0.000	0.000
346	A	346	TYR	0	-0.089	-0.053	18.879	-0.014	-0.014	0.000	0.000	0.000	0.000
347	A	347	GLY	0	-0.036	-0.010	18.705	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	348	TYR	-1	-0.945	-0.948	15.338	-0.069	-0.069	0.000	0.000	0.000	0.000

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