FMO DATABASE

FMODB ID: 3N5NL

Calculation Name: 2AXO-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AXO

Chain ID: A

ChEMBL ID:

UniProt ID: A9CHH7

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	225
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2561166.972845
FMO2-HF: Nuclear repulsion	2476031.400891
FMO2-HF: Total energy	-85135.571954
FMO2-MP2: Total energy	-85382.676747

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:37:ACE )

Summations of interaction energy for fragment #1(A:37: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.
0.472	1.271	-0.005	-0.359	-0.434	-0.001

Interaction energy analysis for fragmet #1(A:37:ACE )

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 : -0.010

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	39	GLN	0	0.007	-0.001	3.842	1.014	1.813	-0.005	-0.359	-0.434	-0.001
4	A	40	GLU	-1	-0.952	-0.960	6.825	-0.171	-0.171	0.000	0.000	0.000	0.000
5	A	41	ALA	0	-0.021	-0.005	9.948	-0.072	-0.072	0.000	0.000	0.000	0.000
6	A	42	VAL	0	0.015	0.008	11.017	0.074	0.074	0.000	0.000	0.000	0.000
7	A	43	LYS	1	0.904	0.942	14.389	0.248	0.248	0.000	0.000	0.000	0.000
8	A	44	GLY	0	-0.015	-0.009	17.287	0.029	0.029	0.000	0.000	0.000	0.000
9	A	45	VAL	0	0.000	0.006	19.800	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	46	VAL	0	0.000	-0.002	22.482	0.019	0.019	0.000	0.000	0.000	0.000
11	A	47	GLU	-1	-0.750	-0.835	25.487	-0.119	-0.119	0.000	0.000	0.000	0.000
12	A	48	LEU	0	0.001	0.000	28.429	0.009	0.009	0.000	0.000	0.000	0.000
13	A	49	PHE	0	-0.001	0.019	31.276	0.000	0.000	0.000	0.000	0.000	0.000
14	A	50	THR	0	0.008	-0.038	34.329	0.006	0.006	0.000	0.000	0.000	0.000
15	A	51	SER	0	0.067	0.028	36.760	0.002	0.002	0.000	0.000	0.000	0.000
16	A	52	GLN	0	0.022	0.021	39.403	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	53	GLY	0	-0.015	-0.005	40.928	0.002	0.002	0.000	0.000	0.000	0.000
18	A	57	CYS	0	-0.048	0.010	37.655	0.001	0.001	0.000	0.000	0.000	0.000
19	A	55	ALA	0	0.041	0.000	41.740	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	56	SER	0	-0.032	-0.019	41.684	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	58	PRO	0	0.055	0.046	36.561	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	59	PRO	0	-0.014	-0.016	35.571	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	60	ALA	0	0.011	-0.005	33.301	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	61	ASP	-1	-0.784	-0.886	31.800	-0.089	-0.089	0.000	0.000	0.000	0.000
25	A	62	GLU	-1	-0.965	-0.979	31.084	-0.088	-0.088	0.000	0.000	0.000	0.000
26	A	63	ALA	0	-0.015	-0.020	29.689	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	64	LEU	0	0.048	0.019	26.090	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	65	ARG	1	0.954	0.989	26.024	0.086	0.086	0.000	0.000	0.000	0.000
29	A	66	LYS	1	0.852	0.926	25.654	0.083	0.083	0.000	0.000	0.000	0.000
30	A	67	MET	0	-0.008	0.015	22.973	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	68	ILE	0	-0.013	-0.002	21.410	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	69	GLN	0	-0.081	-0.039	21.051	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	70	LYS	1	0.895	0.947	18.604	0.157	0.157	0.000	0.000	0.000	0.000
34	A	71	GLY	0	0.026	0.021	17.292	-0.030	-0.030	0.000	0.000	0.000	0.000
35	A	72	ASP	-1	-0.820	-0.889	15.856	-0.271	-0.271	0.000	0.000	0.000	0.000
36	A	73	VAL	0	-0.027	-0.012	16.919	0.009	0.009	0.000	0.000	0.000	0.000
37	A	74	VAL	0	0.013	0.016	18.289	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	75	GLY	0	-0.005	-0.008	20.469	0.022	0.022	0.000	0.000	0.000	0.000
39	A	76	LEU	0	-0.016	-0.008	23.874	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	77	SER	0	0.011	0.010	26.929	0.009	0.009	0.000	0.000	0.000	0.000
41	A	78	TYR	0	-0.011	-0.026	28.546	0.000	0.000	0.000	0.000	0.000	0.000
42	A	79	HIS	0	-0.023	-0.007	33.359	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	80	VAL	0	0.012	-0.003	36.708	0.001	0.001	0.000	0.000	0.000	0.000
44	A	81	ASP	-1	-0.807	-0.903	39.520	-0.052	-0.052	0.000	0.000	0.000	0.000
45	A	82	TYR	0	-0.061	-0.038	40.333	0.003	0.003	0.000	0.000	0.000	0.000
46	A	83	TRP	0	-0.033	-0.027	42.161	0.003	0.003	0.000	0.000	0.000	0.000
47	A	84	ASN	0	-0.053	-0.022	43.609	0.000	0.000	0.000	0.000	0.000	0.000
48	A	85	TYR	0	0.036	0.004	47.155	0.002	0.002	0.000	0.000	0.000	0.000
49	A	86	LEU	0	-0.016	-0.018	50.577	0.001	0.001	0.000	0.000	0.000	0.000
50	A	87	GLY	0	-0.008	0.019	50.882	0.000	0.000	0.000	0.000	0.000	0.000
51	A	88	TRP	0	-0.047	-0.011	44.411	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	89	THR	0	-0.029	-0.036	45.337	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	90	ASP	-1	-0.736	-0.884	40.024	-0.064	-0.064	0.000	0.000	0.000	0.000
54	A	91	SER	0	-0.046	-0.025	41.050	0.001	0.001	0.000	0.000	0.000	0.000
55	A	92	LEU	0	-0.072	-0.044	35.202	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	93	ALA	0	-0.009	0.015	37.179	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	94	SER	0	0.008	0.001	37.434	0.001	0.001	0.000	0.000	0.000	0.000
58	A	95	LYS	1	0.962	0.997	40.015	0.049	0.049	0.000	0.000	0.000	0.000
59	A	96	GLU	-1	-0.846	-0.937	37.164	-0.060	-0.060	0.000	0.000	0.000	0.000
60	A	97	ASN	0	-0.029	-0.014	34.876	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	98	THR	0	-0.045	-0.049	36.724	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	99	GLU	-1	-0.914	-0.971	39.204	-0.053	-0.053	0.000	0.000	0.000	0.000
63	A	100	ARG	1	0.841	0.924	28.680	0.102	0.102	0.000	0.000	0.000	0.000
64	A	101	GLN	0	0.014	0.005	35.657	0.001	0.001	0.000	0.000	0.000	0.000
65	A	102	TYR	0	-0.039	-0.021	36.811	0.003	0.003	0.000	0.000	0.000	0.000
66	A	103	GLY	0	0.029	0.013	36.768	0.003	0.003	0.000	0.000	0.000	0.000
67	A	104	TYR	0	-0.002	-0.028	28.928	0.002	0.002	0.000	0.000	0.000	0.000
68	A	105	MET	0	-0.080	-0.015	35.503	0.003	0.003	0.000	0.000	0.000	0.000
69	A	106	ARG	1	0.846	0.920	38.839	0.053	0.053	0.000	0.000	0.000	0.000
70	A	107	ALA	0	0.002	0.013	34.748	0.003	0.003	0.000	0.000	0.000	0.000
71	A	108	LEU	0	-0.072	-0.043	32.835	0.002	0.002	0.000	0.000	0.000	0.000
72	A	109	GLY	0	-0.001	0.013	36.703	0.002	0.002	0.000	0.000	0.000	0.000
73	A	110	ARG	1	0.871	0.947	37.787	0.052	0.052	0.000	0.000	0.000	0.000
74	A	111	ASN	0	0.015	-0.004	41.581	0.000	0.000	0.000	0.000	0.000	0.000
75	A	112	GLY	0	0.022	-0.004	43.037	0.002	0.002	0.000	0.000	0.000	0.000
76	A	113	VAL	0	-0.031	-0.010	40.067	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	114	TYR	0	-0.091	-0.057	36.885	0.002	0.002	0.000	0.000	0.000	0.000
78	A	115	THR	0	0.039	0.055	38.489	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	116	PRO	0	-0.009	-0.020	35.547	0.003	0.003	0.000	0.000	0.000	0.000
80	A	117	GLN	0	-0.009	-0.005	34.530	0.001	0.001	0.000	0.000	0.000	0.000
81	A	118	ALA	0	0.015	0.010	29.704	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	119	ILE	0	-0.022	-0.004	29.291	0.006	0.006	0.000	0.000	0.000	0.000
83	A	120	LEU	0	0.012	-0.005	26.024	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	121	ASN	0	0.064	0.028	21.630	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	122	GLY	0	0.042	0.020	24.814	0.005	0.005	0.000	0.000	0.000	0.000
86	A	123	ARG	1	0.871	0.938	24.170	0.094	0.094	0.000	0.000	0.000	0.000
87	A	124	ASP	-1	-0.803	-0.896	29.210	-0.055	-0.055	0.000	0.000	0.000	0.000
88	A	125	HIS	0	-0.010	0.008	30.740	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	126	VAL	0	0.026	0.018	30.305	0.004	0.004	0.000	0.000	0.000	0.000
90	A	127	LYS	1	0.964	0.973	33.464	0.050	0.050	0.000	0.000	0.000	0.000
91	A	128	GLY	0	0.051	0.021	32.526	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	129	ALA	0	0.004	-0.007	31.968	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	130	ASP	-1	-0.925	-0.937	32.422	-0.066	-0.066	0.000	0.000	0.000	0.000
94	A	131	VAL	0	0.018	-0.031	27.199	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	132	ARG	1	0.928	0.956	27.648	0.065	0.065	0.000	0.000	0.000	0.000
96	A	133	GLY	0	0.103	0.064	28.127	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	134	ILE	0	-0.046	-0.012	26.546	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	135	TYR	0	-0.058	-0.058	20.555	0.004	0.004	0.000	0.000	0.000	0.000
99	A	136	ASP	-1	-0.882	-0.934	23.707	-0.078	-0.078	0.000	0.000	0.000	0.000
100	A	137	ARG	1	0.833	0.921	25.846	0.072	0.072	0.000	0.000	0.000	0.000
101	A	138	LEU	0	-0.035	-0.022	21.442	0.002	0.002	0.000	0.000	0.000	0.000
102	A	139	ASP	-1	-0.904	-0.947	20.823	-0.093	-0.093	0.000	0.000	0.000	0.000
103	A	140	ALA	0	-0.019	-0.017	22.120	0.007	0.007	0.000	0.000	0.000	0.000
104	A	141	PHE	0	-0.029	-0.019	22.961	0.007	0.007	0.000	0.000	0.000	0.000
105	A	142	LYS	1	0.983	1.000	15.209	0.116	0.116	0.000	0.000	0.000	0.000
106	A	143	ARG	1	0.853	0.932	20.063	0.054	0.054	0.000	0.000	0.000	0.000
107	A	144	GLU	-1	-0.906	-0.942	21.875	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	145	GLY	0	-0.029	-0.002	20.184	0.004	0.004	0.000	0.000	0.000	0.000
109	A	146	GLN	0	-0.075	-0.047	21.265	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	147	GLY	0	0.019	0.000	19.109	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	148	LEU	0	-0.054	-0.019	16.325	0.011	0.011	0.000	0.000	0.000	0.000
112	A	149	ASN	0	-0.022	-0.023	15.698	-0.039	-0.039	0.000	0.000	0.000	0.000
113	A	150	VAL	0	-0.031	0.002	15.960	0.009	0.009	0.000	0.000	0.000	0.000
114	A	151	PRO	0	-0.017	0.003	12.153	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	152	VAL	0	0.038	0.004	14.064	0.044	0.044	0.000	0.000	0.000	0.000
116	A	153	SER	0	-0.007	0.002	12.301	-0.106	-0.106	0.000	0.000	0.000	0.000
117	A	154	SER	0	0.014	0.006	14.435	0.062	0.062	0.000	0.000	0.000	0.000
118	A	155	LYS	1	0.984	0.996	14.571	0.215	0.215	0.000	0.000	0.000	0.000
119	A	156	PHE	0	0.024	0.008	17.434	0.033	0.033	0.000	0.000	0.000	0.000
120	A	157	ALA	0	-0.054	-0.031	19.472	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	158	GLY	0	0.008	0.003	21.264	0.016	0.016	0.000	0.000	0.000	0.000
122	A	159	ASP	-1	-0.928	-0.961	23.800	-0.093	-0.093	0.000	0.000	0.000	0.000
123	A	160	GLU	-1	-0.946	-0.983	24.491	-0.088	-0.088	0.000	0.000	0.000	0.000
124	A	161	VAL	0	-0.069	-0.028	21.495	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	162	GLU	-1	-0.912	-0.955	17.705	-0.149	-0.149	0.000	0.000	0.000	0.000
126	A	163	ILE	0	-0.017	-0.018	18.651	-0.033	-0.033	0.000	0.000	0.000	0.000
127	A	164	ASP	-1	-0.834	-0.920	15.180	-0.170	-0.170	0.000	0.000	0.000	0.000
128	A	165	ILE	0	-0.035	-0.019	16.353	-0.037	-0.037	0.000	0.000	0.000	0.000
129	A	166	GLY	0	0.021	0.006	15.814	0.021	0.021	0.000	0.000	0.000	0.000
130	A	167	ALA	0	-0.016	-0.016	16.669	0.011	0.011	0.000	0.000	0.000	0.000
131	A	168	GLY	0	-0.014	-0.035	18.209	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	169	ASN	0	-0.025	-0.007	20.880	0.014	0.014	0.000	0.000	0.000	0.000
133	A	170	GLY	0	-0.004	0.002	24.522	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	171	LYS	1	0.935	0.960	26.945	0.043	0.043	0.000	0.000	0.000	0.000
135	A	172	ALA	0	-0.019	-0.009	25.162	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	173	ASP	-1	-0.864	-0.913	27.243	-0.074	-0.074	0.000	0.000	0.000	0.000
137	A	174	VAL	0	-0.019	-0.017	23.268	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	175	VAL	0	-0.011	-0.004	25.632	0.006	0.006	0.000	0.000	0.000	0.000
139	A	176	VAL	0	0.008	0.005	24.433	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	177	ALA	0	0.004	0.010	25.852	0.013	0.013	0.000	0.000	0.000	0.000
141	A	178	TYR	0	-0.034	-0.038	26.359	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	179	PHE	0	0.027	0.011	22.944	0.009	0.009	0.000	0.000	0.000	0.000
143	A	180	THR	0	0.009	0.019	28.328	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	181	ARG	1	0.945	0.964	22.025	0.190	0.190	0.000	0.000	0.000	0.000
145	A	182	GLU	-1	-0.906	-0.978	27.576	-0.101	-0.101	0.000	0.000	0.000	0.000
146	A	183	GLN	0	0.037	0.025	30.437	0.000	0.000	0.000	0.000	0.000	0.000
147	A	184	THR	0	-0.019	-0.011	34.118	0.004	0.004	0.000	0.000	0.000	0.000
148	A	185	VAL	0	0.004	0.005	37.116	0.002	0.002	0.000	0.000	0.000	0.000
149	A	186	ASP	-1	-0.886	-0.949	40.371	-0.054	-0.054	0.000	0.000	0.000	0.000
150	A	187	VAL	0	-0.077	-0.037	42.540	0.000	0.000	0.000	0.000	0.000	0.000
151	A	188	NME	0	0.018	0.014	44.825	0.001	0.001	0.000	0.000	0.000	0.000
152	A	194	ACE	0	0.040	0.012	48.629	0.000	0.000	0.000	0.000	0.000	0.000
153	A	195	LYS	1	0.909	0.943	44.030	0.048	0.048	0.000	0.000	0.000	0.000
154	A	196	LYS	1	0.956	0.977	40.175	0.061	0.061	0.000	0.000	0.000	0.000
155	A	197	MET	0	-0.014	0.013	38.282	0.001	0.001	0.000	0.000	0.000	0.000
156	A	198	SER	0	-0.034	-0.013	33.049	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	199	TYR	0	0.016	0.018	33.012	0.001	0.001	0.000	0.000	0.000	0.000
158	A	200	TRP	0	0.013	-0.011	26.178	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	201	HIS	0	-0.010	-0.017	22.173	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	202	SER	0	0.006	0.012	27.850	0.000	0.000	0.000	0.000	0.000	0.000
161	A	203	VAL	0	-0.016	-0.023	28.779	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	204	TYR	0	-0.039	-0.018	30.377	0.010	0.010	0.000	0.000	0.000	0.000
163	A	205	ASP	-1	-0.871	-0.951	32.215	-0.080	-0.080	0.000	0.000	0.000	0.000
164	A	206	VAL	0	0.003	0.014	29.980	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	207	GLN	0	0.021	0.018	29.913	0.003	0.003	0.000	0.000	0.000	0.000
166	A	208	THR	0	0.027	0.012	29.328	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	209	VAL	0	-0.038	-0.019	26.757	0.005	0.005	0.000	0.000	0.000	0.000
168	A	210	GLY	0	0.034	0.019	27.826	0.003	0.003	0.000	0.000	0.000	0.000
169	A	211	MET	0	-0.032	-0.011	28.442	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	212	TRP	0	0.037	0.026	20.655	0.003	0.003	0.000	0.000	0.000	0.000
171	A	213	ASP	-1	-0.882	-0.949	25.761	-0.048	-0.048	0.000	0.000	0.000	0.000
172	A	214	GLY	0	0.012	0.014	23.313	0.008	0.008	0.000	0.000	0.000	0.000
173	A	215	SER	0	-0.019	-0.025	22.136	0.004	0.004	0.000	0.000	0.000	0.000
174	A	216	PRO	0	-0.078	-0.037	18.095	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	217	MET	0	-0.034	0.001	19.765	0.012	0.012	0.000	0.000	0.000	0.000
176	A	218	THR	0	0.026	0.014	18.572	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	219	VAL	0	-0.059	-0.025	20.962	0.016	0.016	0.000	0.000	0.000	0.000
178	A	220	LYS	1	0.938	0.968	21.658	0.090	0.090	0.000	0.000	0.000	0.000
179	A	221	LEU	0	-0.009	-0.004	24.709	0.010	0.010	0.000	0.000	0.000	0.000
180	A	222	PRO	0	0.082	0.033	26.569	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	223	ALA	0	0.127	0.055	28.658	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	224	SER	0	-0.053	-0.028	30.073	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	225	VAL	0	0.030	0.005	26.394	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	226	VAL	0	0.021	0.035	25.313	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	227	ALA	0	-0.014	-0.014	27.168	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	228	LYS	1	0.854	0.939	29.539	0.096	0.096	0.000	0.000	0.000	0.000
187	A	229	VAL	0	0.024	0.015	23.050	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	230	LYS	1	0.871	0.924	23.673	0.152	0.152	0.000	0.000	0.000	0.000
189	A	231	LYS	1	0.851	0.954	27.354	0.093	0.093	0.000	0.000	0.000	0.000
190	A	232	GLY	0	-0.041	-0.043	27.393	0.007	0.007	0.000	0.000	0.000	0.000
191	A	233	GLY	0	0.009	0.024	23.953	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	234	CYS	0	-0.044	-0.008	22.976	0.013	0.013	0.000	0.000	0.000	0.000
193	A	235	ALA	0	0.022	0.016	21.561	-0.025	-0.025	0.000	0.000	0.000	0.000
194	A	236	VAL	0	0.003	0.002	19.947	0.021	0.021	0.000	0.000	0.000	0.000
195	A	237	LEU	0	-0.023	-0.031	20.947	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	238	LEU	0	0.013	0.018	20.461	0.012	0.012	0.000	0.000	0.000	0.000
197	A	239	GLN	0	-0.048	-0.037	23.034	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	240	THR	0	-0.012	-0.004	26.098	0.009	0.009	0.000	0.000	0.000	0.000
199	A	241	ALA	0	0.054	0.019	28.462	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	242	ASN	0	0.027	0.018	32.194	0.003	0.003	0.000	0.000	0.000	0.000
201	A	243	ALA	0	0.013	-0.014	34.959	0.000	0.000	0.000	0.000	0.000	0.000
202	A	244	SER	0	-0.051	-0.024	38.183	0.002	0.002	0.000	0.000	0.000	0.000
203	A	245	GLY	0	0.010	0.020	36.171	0.000	0.000	0.000	0.000	0.000	0.000
204	A	246	ASP	-1	-0.864	-0.918	35.910	-0.055	-0.055	0.000	0.000	0.000	0.000
205	A	247	PRO	0	-0.048	-0.019	31.493	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	248	ALA	0	0.031	0.010	30.531	0.003	0.003	0.000	0.000	0.000	0.000
207	A	249	ALA	0	-0.011	-0.006	25.920	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	250	ILE	0	0.010	0.019	21.971	0.001	0.001	0.000	0.000	0.000	0.000
209	A	251	VAL	0	-0.014	-0.015	21.202	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	252	GLY	0	0.046	0.022	18.055	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	253	ALA	0	-0.029	-0.021	17.336	0.022	0.022	0.000	0.000	0.000	0.000
212	A	254	SER	0	-0.001	0.014	16.063	-0.064	-0.064	0.000	0.000	0.000	0.000
213	A	255	ILE	0	-0.006	0.004	16.888	0.049	0.049	0.000	0.000	0.000	0.000
214	A	256	LEU	0	-0.021	0.020	17.247	-0.040	-0.040	0.000	0.000	0.000	0.000
215	A	257	LEU	0	-0.003	-0.021	19.168	0.037	0.037	0.000	0.000	0.000	0.000
216	A	258	GLY	0	0.065	0.025	21.014	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	259	ASN	0	-0.054	0.004	22.320	0.012	0.012	0.000	0.000	0.000	0.000
218	A	260	GLU	-1	-0.879	-0.936	17.373	-0.322	-0.322	0.000	0.000	0.000	0.000
219	A	261	THR	0	-0.074	-0.070	18.933	0.005	0.005	0.000	0.000	0.000	0.000
220	A	262	GLN	0	0.003	0.005	14.679	0.004	0.004	0.000	0.000	0.000	0.000
221	A	263	LEU	0	-0.042	-0.014	16.414	0.036	0.036	0.000	0.000	0.000	0.000
222	A	264	GLU	-1	-0.927	-0.965	13.974	-0.264	-0.264	0.000	0.000	0.000	0.000
223	A	265	HIS	0	-0.034	-0.017	15.676	0.043	0.043	0.000	0.000	0.000	0.000
224	A	266	HIS	0	0.014	0.001	16.313	0.010	0.010	0.000	0.000	0.000	0.000
225	A	267	NME	0	-0.022	-0.003	18.718	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:ACE )