FMO DATABASE

FMODB ID: R5N28

Calculation Name: 2VV5-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VV5

Chain ID: A

ChEMBL ID:

UniProt ID: P0C0S1

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	258
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2462957.257495
FMO2-HF: Nuclear repulsion	2366645.949244
FMO2-HF: Total energy	-96311.308252
FMO2-MP2: Total energy	-96595.433736

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:24:ACE )

Summations of interaction energy for fragment #1(A:24: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.
2.156	3.106	-0.003	-0.412	-0.535	0

Interaction energy analysis for fragmet #1(A:24:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.008

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].
3	A	26	SER	0	0.034	0.015	3.829	0.923	1.873	-0.003	-0.412	-0.535
4	A	27	TYR	0	0.004	0.010	5.767	0.373	0.373	0.000	0.000	0.000
5	A	28	ALA	0	0.004	0.008	7.549	0.150	0.150	0.000	0.000	0.000
6	A	29	VAL	0	0.036	0.018	9.289	0.145	0.145	0.000	0.000	0.000
7	A	30	ASN	0	-0.044	-0.051	11.198	0.062	0.062	0.000	0.000	0.000
8	A	31	ILE	0	0.043	0.032	12.974	0.054	0.054	0.000	0.000	0.000
9	A	32	VAL	0	0.024	0.007	13.363	0.049	0.049	0.000	0.000	0.000
10	A	33	ALA	0	-0.014	-0.010	15.571	0.039	0.039	0.000	0.000	0.000
11	A	34	ALA	0	0.008	0.006	17.384	0.028	0.028	0.000	0.000	0.000
12	A	35	LEU	0	0.011	0.004	18.419	0.026	0.026	0.000	0.000	0.000
13	A	36	ALA	0	0.013	0.015	20.071	0.020	0.020	0.000	0.000	0.000
14	A	37	ILE	0	0.018	0.005	21.813	0.015	0.015	0.000	0.000	0.000
15	A	38	ILE	0	0.031	0.018	23.494	0.013	0.013	0.000	0.000	0.000
16	A	39	ILE	0	-0.012	0.002	23.599	0.011	0.011	0.000	0.000	0.000
17	A	40	VAL	0	0.013	0.004	25.731	0.009	0.009	0.000	0.000	0.000
18	A	41	GLY	0	0.046	0.013	27.463	0.007	0.007	0.000	0.000	0.000
19	A	42	LEU	0	-0.011	-0.024	28.454	0.007	0.007	0.000	0.000	0.000
20	A	43	ILE	0	-0.025	-0.007	30.620	0.006	0.006	0.000	0.000	0.000
21	A	44	ILE	0	0.001	0.000	31.631	0.005	0.005	0.000	0.000	0.000
22	A	45	ALA	0	-0.001	0.002	33.272	0.004	0.004	0.000	0.000	0.000
23	A	46	ARG	1	0.911	0.940	34.971	0.057	0.057	0.000	0.000	0.000
24	A	47	MET	0	0.002	0.009	36.570	0.003	0.003	0.000	0.000	0.000
25	A	48	ILE	0	0.029	0.025	37.179	0.003	0.003	0.000	0.000	0.000
26	A	49	SER	0	-0.035	-0.027	39.197	0.002	0.002	0.000	0.000	0.000
27	A	50	ASN	0	0.043	0.026	41.050	0.002	0.002	0.000	0.000	0.000
28	A	51	ALA	0	-0.030	-0.011	42.278	0.002	0.002	0.000	0.000	0.000
29	A	52	VAL	0	-0.019	0.008	43.067	0.002	0.002	0.000	0.000	0.000
30	A	53	ASN	0	0.019	-0.019	45.491	0.001	0.001	0.000	0.000	0.000
31	A	54	ARG	1	0.996	1.004	46.942	0.023	0.023	0.000	0.000	0.000
32	A	55	LEU	0	0.011	0.011	48.349	0.002	0.002	0.000	0.000	0.000
33	A	56	MET	0	-0.012	0.010	48.569	0.001	0.001	0.000	0.000	0.000
34	A	57	ILE	0	0.009	0.008	50.607	0.001	0.001	0.000	0.000	0.000
35	A	58	SER	0	-0.091	-0.058	52.997	0.001	0.001	0.000	0.000	0.000
36	A	59	ARG	1	0.903	0.962	54.363	0.020	0.020	0.000	0.000	0.000
37	A	60	LYS	1	0.991	0.975	56.269	0.019	0.019	0.000	0.000	0.000
38	A	61	ILE	0	-0.096	-0.035	52.529	0.000	0.000	0.000	0.000	0.000
39	A	62	ASP	-1	-0.776	-0.901	55.378	-0.023	-0.023	0.000	0.000	0.000
40	A	63	ALA	0	0.002	0.005	53.504	-0.001	-0.001	0.000	0.000	0.000
41	A	64	THR	0	0.063	0.040	51.889	-0.001	-0.001	0.000	0.000	0.000
42	A	65	VAL	0	0.005	0.000	50.904	-0.002	-0.002	0.000	0.000	0.000
43	A	66	ALA	0	0.008	-0.007	50.138	-0.001	-0.001	0.000	0.000	0.000
44	A	67	ASP	-1	-0.889	-0.934	47.324	-0.033	-0.033	0.000	0.000	0.000
45	A	68	PHE	0	-0.040	-0.021	46.089	-0.002	-0.002	0.000	0.000	0.000
46	A	69	LEU	0	0.031	0.001	45.655	-0.002	-0.002	0.000	0.000	0.000
47	A	70	SER	0	-0.022	-0.002	44.162	-0.002	-0.002	0.000	0.000	0.000
48	A	71	ALA	0	-0.031	-0.027	41.962	-0.003	-0.003	0.000	0.000	0.000
49	A	72	LEU	0	0.014	0.006	40.982	-0.004	-0.004	0.000	0.000	0.000
50	A	73	VAL	0	0.011	0.018	39.378	-0.003	-0.003	0.000	0.000	0.000
51	A	74	ARG	1	0.910	0.969	37.359	0.048	0.048	0.000	0.000	0.000
52	A	75	TYR	0	-0.005	-0.026	36.254	-0.004	-0.004	0.000	0.000	0.000
53	A	76	GLY	0	0.055	0.043	35.640	-0.004	-0.004	0.000	0.000	0.000
54	A	77	ILE	0	0.027	0.003	33.158	-0.004	-0.004	0.000	0.000	0.000
55	A	78	ILE	0	-0.033	-0.025	31.403	-0.005	-0.005	0.000	0.000	0.000
56	A	79	ALA	0	0.022	0.021	30.646	-0.008	-0.008	0.000	0.000	0.000
57	A	80	PHE	0	0.005	-0.001	30.571	-0.006	-0.006	0.000	0.000	0.000
58	A	81	THR	0	-0.051	-0.014	26.824	-0.006	-0.006	0.000	0.000	0.000
59	A	82	LEU	0	0.010	-0.004	26.208	-0.011	-0.011	0.000	0.000	0.000
60	A	83	ILE	0	0.008	0.018	25.589	-0.013	-0.013	0.000	0.000	0.000
61	A	84	ALA	0	-0.022	-0.012	24.565	-0.010	-0.010	0.000	0.000	0.000
62	A	85	ALA	0	-0.033	-0.018	22.107	-0.012	-0.012	0.000	0.000	0.000
63	A	86	LEU	0	0.029	0.009	20.657	-0.023	-0.023	0.000	0.000	0.000
64	A	87	GLY	0	0.014	0.021	20.321	-0.022	-0.022	0.000	0.000	0.000
65	A	88	ARG	1	0.902	0.959	17.574	0.122	0.122	0.000	0.000	0.000
66	A	89	VAL	0	-0.017	-0.010	15.117	-0.043	-0.043	0.000	0.000	0.000
67	A	90	GLY	0	0.028	0.029	17.106	-0.008	-0.008	0.000	0.000	0.000
68	A	91	VAL	0	0.007	-0.003	18.501	0.005	0.005	0.000	0.000	0.000
69	A	92	GLN	0	0.015	0.011	21.867	0.011	0.011	0.000	0.000	0.000
70	A	93	THR	0	0.019	0.020	23.960	0.016	0.016	0.000	0.000	0.000
71	A	94	ALA	0	-0.013	-0.025	26.468	0.005	0.005	0.000	0.000	0.000
72	A	95	SER	0	0.054	0.017	25.439	0.006	0.006	0.000	0.000	0.000
73	A	96	VAL	0	0.009	0.012	25.882	0.002	0.002	0.000	0.000	0.000
74	A	97	ILE	0	0.000	0.001	28.686	0.006	0.006	0.000	0.000	0.000
75	A	98	ALA	0	0.000	0.011	31.499	0.005	0.005	0.000	0.000	0.000
76	A	99	VAL	0	0.028	0.007	28.852	0.004	0.004	0.000	0.000	0.000
77	A	100	LEU	0	-0.006	-0.010	30.547	0.005	0.005	0.000	0.000	0.000
78	A	101	GLY	0	0.029	0.031	33.147	0.005	0.005	0.000	0.000	0.000
79	A	102	ALA	0	0.008	0.006	35.019	0.005	0.005	0.000	0.000	0.000
80	A	103	ALA	0	-0.016	-0.008	34.042	0.004	0.004	0.000	0.000	0.000
81	A	104	GLY	0	0.008	-0.004	36.109	0.004	0.004	0.000	0.000	0.000
82	A	105	LEU	0	0.004	0.011	38.563	0.004	0.004	0.000	0.000	0.000
83	A	106	VAL	0	0.011	-0.004	38.993	0.003	0.003	0.000	0.000	0.000
84	A	107	VAL	0	-0.020	-0.014	39.010	0.003	0.003	0.000	0.000	0.000
85	A	108	GLY	0	-0.013	-0.016	41.631	0.003	0.003	0.000	0.000	0.000
86	A	109	LEU	0	-0.043	-0.022	44.173	0.003	0.003	0.000	0.000	0.000
87	A	110	ALA	0	0.002	0.010	44.277	0.002	0.002	0.000	0.000	0.000
88	A	111	LEU	0	-0.032	-0.009	44.639	0.002	0.002	0.000	0.000	0.000
89	A	112	GLN	0	0.053	0.017	47.360	0.001	0.001	0.000	0.000	0.000
90	A	113	GLY	0	0.035	0.038	49.723	0.002	0.002	0.000	0.000	0.000
91	A	114	SER	0	0.000	-0.008	49.748	0.002	0.002	0.000	0.000	0.000
92	A	115	LEU	0	0.035	0.023	47.775	0.001	0.001	0.000	0.000	0.000
93	A	116	SER	0	-0.044	-0.033	50.960	0.002	0.002	0.000	0.000	0.000
94	A	117	ASN	0	0.017	0.006	54.382	0.002	0.002	0.000	0.000	0.000
95	A	118	LEU	0	-0.011	-0.006	50.149	0.001	0.001	0.000	0.000	0.000
96	A	119	ALA	0	-0.020	-0.011	54.162	0.001	0.001	0.000	0.000	0.000
97	A	120	ALA	0	0.020	0.016	55.587	0.001	0.001	0.000	0.000	0.000
98	A	121	GLY	0	0.021	0.008	57.786	0.001	0.001	0.000	0.000	0.000
99	A	122	VAL	0	-0.005	-0.004	55.186	0.001	0.001	0.000	0.000	0.000
100	A	123	LEU	0	0.021	0.014	58.415	0.001	0.001	0.000	0.000	0.000
101	A	124	LEU	0	0.033	0.007	61.172	0.001	0.001	0.000	0.000	0.000
102	A	125	VAL	0	0.012	0.002	60.016	0.001	0.001	0.000	0.000	0.000
103	A	126	MET	0	-0.098	-0.046	60.094	0.001	0.001	0.000	0.000	0.000
104	A	127	PHE	0	-0.018	-0.010	62.435	0.000	0.000	0.000	0.000	0.000
105	A	128	ARG	1	0.801	0.926	64.400	0.019	0.019	0.000	0.000	0.000
106	A	129	PRO	0	0.011	0.021	67.055	0.001	0.001	0.000	0.000	0.000
107	A	130	PHE	0	0.059	0.016	66.211	0.001	0.001	0.000	0.000	0.000
108	A	131	ARG	1	0.903	0.965	68.794	0.015	0.015	0.000	0.000	0.000
109	A	132	ALA	0	0.010	-0.014	67.948	0.000	0.000	0.000	0.000	0.000
110	A	133	GLY	0	-0.002	-0.006	69.861	0.000	0.000	0.000	0.000	0.000
111	A	134	GLU	-1	-0.802	-0.885	72.997	-0.015	-0.015	0.000	0.000	0.000
112	A	135	TYR	0	-0.023	0.002	73.858	-0.001	-0.001	0.000	0.000	0.000
113	A	136	VAL	0	-0.007	-0.022	71.277	0.000	0.000	0.000	0.000	0.000
114	A	137	ASP	-1	-0.821	-0.933	74.251	-0.017	-0.017	0.000	0.000	0.000
115	A	138	LEU	0	-0.053	-0.030	67.805	0.000	0.000	0.000	0.000	0.000
116	A	139	GLY	0	0.008	0.004	69.881	-0.001	-0.001	0.000	0.000	0.000
117	A	140	GLY	0	-0.040	-0.015	71.298	-0.001	-0.001	0.000	0.000	0.000
118	A	141	VAL	0	-0.015	0.000	69.792	0.000	0.000	0.000	0.000	0.000
119	A	142	ALA	0	0.046	0.011	73.118	0.000	0.000	0.000	0.000	0.000
120	A	143	GLY	0	0.014	-0.010	73.521	0.000	0.000	0.000	0.000	0.000
121	A	144	THR	0	-0.035	-0.013	73.936	0.000	0.000	0.000	0.000	0.000
122	A	145	VAL	0	0.005	0.016	68.012	0.000	0.000	0.000	0.000	0.000
123	A	146	LEU	0	-0.052	-0.022	67.373	0.001	0.001	0.000	0.000	0.000
124	A	147	SER	0	-0.020	-0.028	63.265	0.000	0.000	0.000	0.000	0.000
125	A	148	VAL	0	0.029	0.028	61.071	0.000	0.000	0.000	0.000	0.000
126	A	149	GLN	0	-0.016	-0.017	57.958	0.000	0.000	0.000	0.000	0.000
127	A	150	ILE	0	0.020	0.008	51.126	0.000	0.000	0.000	0.000	0.000
128	A	151	PHE	0	0.033	0.013	50.364	0.000	0.000	0.000	0.000	0.000
129	A	152	SER	0	0.036	0.028	56.479	0.000	0.000	0.000	0.000	0.000
130	A	153	THR	0	0.012	0.005	59.948	0.000	0.000	0.000	0.000	0.000
131	A	154	THR	0	0.005	0.017	63.434	0.000	0.000	0.000	0.000	0.000
132	A	155	MET	0	-0.021	0.011	65.775	0.001	0.001	0.000	0.000	0.000
133	A	156	ARG	1	0.987	0.983	69.586	0.016	0.016	0.000	0.000	0.000
134	A	157	THR	0	-0.010	-0.003	72.354	0.001	0.001	0.000	0.000	0.000
135	A	158	ALA	0	0.040	0.006	75.134	0.000	0.000	0.000	0.000	0.000
136	A	159	ASP	-1	-0.853	-0.919	77.832	-0.015	-0.015	0.000	0.000	0.000
137	A	160	GLY	0	-0.001	0.002	75.415	0.000	0.000	0.000	0.000	0.000
138	A	161	LYS	1	0.870	0.943	72.450	0.016	0.016	0.000	0.000	0.000
139	A	162	ILE	0	0.001	0.001	66.829	0.000	0.000	0.000	0.000	0.000
140	A	163	ILE	0	0.013	0.004	67.406	0.000	0.000	0.000	0.000	0.000
141	A	164	VAL	0	-0.007	-0.010	61.361	0.000	0.000	0.000	0.000	0.000
142	A	165	ILE	0	0.003	0.007	63.837	0.000	0.000	0.000	0.000	0.000
143	A	166	PRO	0	0.003	-0.001	59.198	0.000	0.000	0.000	0.000	0.000
144	A	167	ASN	0	0.019	-0.022	58.133	0.001	0.001	0.000	0.000	0.000
145	A	168	GLY	0	0.032	0.009	59.106	0.001	0.001	0.000	0.000	0.000
146	A	169	LYS	1	0.902	0.957	59.895	0.022	0.022	0.000	0.000	0.000
147	A	170	ILE	0	-0.040	-0.024	62.995	0.001	0.001	0.000	0.000	0.000
148	A	171	ILE	0	-0.012	0.001	60.933	0.001	0.001	0.000	0.000	0.000
149	A	172	ALA	0	-0.022	0.003	62.814	0.000	0.000	0.000	0.000	0.000
150	A	173	GLY	0	-0.006	0.006	64.832	0.000	0.000	0.000	0.000	0.000
151	A	174	ASN	0	-0.014	-0.014	68.170	0.000	0.000	0.000	0.000	0.000
152	A	175	ILE	0	0.001	-0.003	67.588	0.000	0.000	0.000	0.000	0.000
153	A	176	ILE	0	-0.010	0.022	71.891	0.000	0.000	0.000	0.000	0.000
154	A	177	ASN	0	-0.047	-0.059	73.418	0.000	0.000	0.000	0.000	0.000
155	A	178	PHE	0	-0.020	-0.027	76.102	0.000	0.000	0.000	0.000	0.000
156	A	179	SER	0	-0.015	-0.015	77.293	0.000	0.000	0.000	0.000	0.000
157	A	180	ARG	1	0.918	0.984	73.065	0.015	0.015	0.000	0.000	0.000
158	A	181	GLU	-1	-0.937	-0.952	78.083	-0.012	-0.012	0.000	0.000	0.000
159	A	182	PRO	0	-0.014	-0.003	81.579	0.000	0.000	0.000	0.000	0.000
160	A	183	VAL	0	0.010	0.002	84.151	0.000	0.000	0.000	0.000	0.000
161	A	184	ARG	1	0.933	0.967	83.228	0.012	0.012	0.000	0.000	0.000
162	A	185	ARG	1	0.947	0.970	87.620	0.011	0.011	0.000	0.000	0.000
163	A	186	ASN	0	0.004	0.020	89.859	0.000	0.000	0.000	0.000	0.000
164	A	187	GLU	-1	-0.893	-0.969	92.074	-0.011	-0.011	0.000	0.000	0.000
165	A	188	PHE	0	-0.012	0.003	93.931	0.000	0.000	0.000	0.000	0.000
166	A	189	ILE	0	0.016	0.002	95.570	0.000	0.000	0.000	0.000	0.000
167	A	190	ILE	0	0.001	0.008	98.225	0.000	0.000	0.000	0.000	0.000
168	A	191	GLY	0	0.021	0.022	101.611	0.000	0.000	0.000	0.000	0.000
169	A	192	VAL	0	-0.012	-0.021	103.769	0.000	0.000	0.000	0.000	0.000
170	A	193	ALA	0	0.049	0.018	107.534	0.000	0.000	0.000	0.000	0.000
171	A	194	TYR	0	-0.020	-0.058	106.859	0.000	0.000	0.000	0.000	0.000
172	A	195	ASP	-1	-0.969	-0.965	111.774	-0.007	-0.007	0.000	0.000	0.000
173	A	196	SER	0	-0.018	-0.005	111.653	0.000	0.000	0.000	0.000	0.000
174	A	197	ASP	-1	-0.846	-0.927	113.742	-0.007	-0.007	0.000	0.000	0.000
175	A	198	ILE	0	-0.004	-0.017	110.008	0.000	0.000	0.000	0.000	0.000
176	A	199	ASP	-1	-0.903	-0.954	111.030	-0.007	-0.007	0.000	0.000	0.000
177	A	200	GLN	0	-0.041	-0.019	112.428	0.000	0.000	0.000	0.000	0.000
178	A	201	VAL	0	0.037	0.016	107.456	0.000	0.000	0.000	0.000	0.000
179	A	202	LYS	1	0.919	0.953	107.454	0.007	0.007	0.000	0.000	0.000
180	A	203	GLN	0	0.041	0.027	108.026	0.000	0.000	0.000	0.000	0.000
181	A	204	ILE	0	0.020	0.017	108.200	0.000	0.000	0.000	0.000	0.000
182	A	205	LEU	0	0.011	0.002	103.112	0.000	0.000	0.000	0.000	0.000
183	A	206	THR	0	-0.009	-0.011	104.897	0.000	0.000	0.000	0.000	0.000
184	A	207	ASN	0	-0.001	-0.017	105.867	0.000	0.000	0.000	0.000	0.000
185	A	208	ILE	0	-0.049	0.004	102.695	0.000	0.000	0.000	0.000	0.000
186	A	209	ILE	0	-0.013	-0.024	100.604	0.000	0.000	0.000	0.000	0.000
187	A	210	GLN	0	-0.027	-0.015	102.084	0.000	0.000	0.000	0.000	0.000
188	A	211	SER	0	-0.077	-0.042	104.296	0.000	0.000	0.000	0.000	0.000
189	A	212	GLU	-1	-0.836	-0.905	98.651	-0.009	-0.009	0.000	0.000	0.000
190	A	213	ASP	-1	-0.897	-0.959	99.545	-0.008	-0.008	0.000	0.000	0.000
191	A	214	ARG	1	0.775	0.890	94.361	0.009	0.009	0.000	0.000	0.000
192	A	215	ILE	0	-0.057	-0.013	94.834	0.000	0.000	0.000	0.000	0.000
193	A	216	LEU	0	-0.029	-0.022	92.129	0.000	0.000	0.000	0.000	0.000
194	A	217	LYS	1	0.926	0.960	96.050	0.008	0.008	0.000	0.000	0.000
195	A	218	ASP	-1	-0.942	-0.949	95.483	-0.009	-0.009	0.000	0.000	0.000
196	A	219	ARG	1	0.917	0.960	88.380	0.010	0.010	0.000	0.000	0.000
197	A	220	GLU	-1	-0.891	-0.960	93.940	-0.010	-0.010	0.000	0.000	0.000
198	A	221	MET	0	0.049	0.011	96.665	0.000	0.000	0.000	0.000	0.000
199	A	222	THR	0	-0.073	-0.011	97.547	0.000	0.000	0.000	0.000	0.000
200	A	223	VAL	0	0.056	0.042	100.039	0.000	0.000	0.000	0.000	0.000
201	A	224	ARG	1	0.899	0.926	102.162	0.008	0.008	0.000	0.000	0.000
202	A	225	LEU	0	0.016	0.036	102.975	0.000	0.000	0.000	0.000	0.000
203	A	226	ASN	0	-0.081	-0.043	97.628	0.000	0.000	0.000	0.000	0.000
204	A	227	GLU	-1	-0.880	-0.939	99.147	-0.010	-0.010	0.000	0.000	0.000
205	A	228	LEU	0	-0.019	0.003	102.298	0.000	0.000	0.000	0.000	0.000
206	A	229	GLY	0	0.069	0.038	102.912	0.000	0.000	0.000	0.000	0.000
207	A	230	ALA	0	-0.034	0.002	102.266	0.000	0.000	0.000	0.000	0.000
208	A	231	SER	0	0.005	-0.017	104.210	0.000	0.000	0.000	0.000	0.000
209	A	232	SER	0	-0.032	-0.014	103.450	0.000	0.000	0.000	0.000	0.000
210	A	233	ILE	0	0.004	0.031	105.360	0.000	0.000	0.000	0.000	0.000
211	A	234	ASN	0	-0.019	-0.003	100.649	0.000	0.000	0.000	0.000	0.000
212	A	235	PHE	0	0.037	-0.009	102.991	0.000	0.000	0.000	0.000	0.000
213	A	236	VAL	0	-0.031	-0.009	96.812	0.000	0.000	0.000	0.000	0.000
214	A	237	VAL	0	0.027	0.005	98.770	0.000	0.000	0.000	0.000	0.000
215	A	238	ARG	1	0.823	0.911	94.109	0.010	0.010	0.000	0.000	0.000
216	A	239	VAL	0	0.031	0.020	95.178	0.000	0.000	0.000	0.000	0.000
217	A	240	TRP	0	-0.045	-0.015	87.725	0.000	0.000	0.000	0.000	0.000
218	A	241	SER	0	0.050	0.018	91.299	0.000	0.000	0.000	0.000	0.000
219	A	242	ASN	0	0.057	0.025	88.493	0.000	0.000	0.000	0.000	0.000
220	A	243	SER	0	-0.037	-0.034	83.135	0.000	0.000	0.000	0.000	0.000
221	A	244	GLY	0	-0.044	-0.018	86.032	0.000	0.000	0.000	0.000	0.000
222	A	245	ASP	-1	-0.850	-0.924	86.871	-0.010	-0.010	0.000	0.000	0.000
223	A	246	LEU	0	-0.073	-0.018	87.352	0.000	0.000	0.000	0.000	0.000
224	A	247	GLN	0	0.026	0.010	87.678	0.000	0.000	0.000	0.000	0.000
225	A	248	ASN	0	0.008	-0.019	89.755	0.000	0.000	0.000	0.000	0.000
226	A	249	VAL	0	0.046	0.032	92.657	0.000	0.000	0.000	0.000	0.000
227	A	250	TYR	0	-0.020	-0.002	92.600	0.000	0.000	0.000	0.000	0.000
228	A	251	TRP	0	0.014	-0.018	89.210	0.000	0.000	0.000	0.000	0.000
229	A	252	ASP	-1	-0.855	-0.924	95.560	-0.009	-0.009	0.000	0.000	0.000
230	A	253	VAL	0	-0.001	-0.011	97.888	0.000	0.000	0.000	0.000	0.000
231	A	254	LEU	0	-0.022	-0.001	96.979	0.000	0.000	0.000	0.000	0.000
232	A	255	GLU	-1	-0.885	-0.944	99.691	-0.008	-0.008	0.000	0.000	0.000
233	A	256	ARG	1	0.905	0.960	101.616	0.008	0.008	0.000	0.000	0.000
234	A	257	ILE	0	0.021	0.007	101.266	0.000	0.000	0.000	0.000	0.000
235	A	258	LYS	1	0.821	0.893	103.650	0.008	0.008	0.000	0.000	0.000
236	A	259	ARG	1	0.876	0.938	104.197	0.008	0.008	0.000	0.000	0.000
237	A	260	GLU	-1	-0.926	-0.969	107.628	-0.007	-0.007	0.000	0.000	0.000
238	A	261	PHE	0	0.014	-0.010	106.629	0.000	0.000	0.000	0.000	0.000
239	A	262	ASP	-1	-0.818	-0.875	109.385	-0.008	-0.008	0.000	0.000	0.000
240	A	263	ALA	0	-0.065	-0.034	111.402	0.000	0.000	0.000	0.000	0.000
241	A	264	ALA	0	-0.045	-0.025	112.917	0.000	0.000	0.000	0.000	0.000
242	A	265	GLY	0	-0.025	-0.003	114.165	0.000	0.000	0.000	0.000	0.000
243	A	266	ILE	0	-0.032	-0.010	109.781	0.000	0.000	0.000	0.000	0.000
244	A	267	SER	0	0.007	0.000	110.897	0.000	0.000	0.000	0.000	0.000
245	A	268	PHE	0	-0.022	-0.008	105.144	0.000	0.000	0.000	0.000	0.000
246	A	269	PRO	0	-0.039	0.007	106.145	0.000	0.000	0.000	0.000	0.000
247	A	270	TYR	0	0.013	-0.003	105.693	0.000	0.000	0.000	0.000	0.000
248	A	271	PRO	0	0.002	-0.007	103.386	0.000	0.000	0.000	0.000	0.000
249	A	272	GLN	0	-0.018	-0.014	105.941	0.000	0.000	0.000	0.000	0.000
250	A	273	MET	0	-0.031	-0.031	107.161	0.000	0.000	0.000	0.000	0.000
251	A	274	ASP	-1	-0.867	-0.895	110.383	-0.007	-0.007	0.000	0.000	0.000
252	A	275	VAL	0	-0.056	-0.041	112.384	0.000	0.000	0.000	0.000	0.000
253	A	276	ASN	0	-0.015	-0.014	114.558	0.000	0.000	0.000	0.000	0.000
254	A	277	PHE	0	-0.029	-0.019	116.833	0.000	0.000	0.000	0.000	0.000
255	A	278	LYS	1	0.998	0.987	116.551	0.007	0.007	0.000	0.000	0.000
256	A	279	ARG	1	0.950	0.990	119.725	0.006	0.006	0.000	0.000	0.000
257	A	280	VAL	0	0.021	0.008	118.553	0.000	0.000	0.000	0.000	0.000
258	A	281	NME	0	0.013	0.018	121.684	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:ACE )