FMO DATABASE

FMODB ID: G5541

Calculation Name: 5FPW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5FPW

Chain ID: A

ChEMBL ID:

UniProt ID: B2C331

Base Structure: X-ray

Registration Date: 2023-09-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	287
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4257397.782749
FMO2-HF: Nuclear repulsion	4141310.075777
FMO2-HF: Total energy	-116087.706972
FMO2-MP2: Total energy	-116421.503384

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:8:ALA)

Summations of interaction energy for fragment #1(A:8:ALA)

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.
-1.192	1.832	0.64	-1.349	-2.315	-0.001

Interaction energy analysis for fragmet #1(A:8:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	10	VAL	0	0.016	0.027	3.777	-2.548	-0.862	-0.008	-0.847	-0.831	0.000
4	A	11	LEU	0	-0.032	-0.005	6.448	0.346	0.346	0.000	0.000	0.000	0.000
5	A	12	THR	0	0.049	0.015	6.755	0.191	0.191	0.000	0.000	0.000	0.000
6	A	13	LYS	1	1.009	0.994	9.243	-0.106	-0.106	0.000	0.000	0.000	0.000
7	A	14	THR	0	0.024	0.015	11.510	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	15	PHE	0	-0.019	-0.001	10.114	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	16	VAL	0	0.033	0.002	12.162	0.004	0.004	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.914	-0.952	14.632	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	18	ARG	1	0.898	0.947	14.973	0.262	0.262	0.000	0.000	0.000	0.000
12	A	19	ILE	0	-0.032	-0.013	13.931	0.009	0.009	0.000	0.000	0.000	0.000
13	A	20	ASN	0	0.001	-0.019	17.628	0.008	0.008	0.000	0.000	0.000	0.000
14	A	21	GLN	0	-0.054	-0.011	20.092	0.020	0.020	0.000	0.000	0.000	0.000
15	A	22	LEU	0	-0.010	0.000	18.438	0.008	0.008	0.000	0.000	0.000	0.000
16	A	23	ASN	0	-0.039	-0.006	20.903	0.017	0.017	0.000	0.000	0.000	0.000
17	A	24	GLY	0	0.003	0.001	23.476	0.007	0.007	0.000	0.000	0.000	0.000
18	A	25	GLY	0	0.016	0.011	24.999	0.009	0.009	0.000	0.000	0.000	0.000
19	A	26	MET	0	-0.059	-0.008	26.149	0.002	0.002	0.000	0.000	0.000	0.000
20	A	27	TRP	0	-0.036	-0.031	17.721	0.003	0.003	0.000	0.000	0.000	0.000
21	A	28	LYS	1	0.963	0.996	21.940	0.044	0.044	0.000	0.000	0.000	0.000
22	A	29	ALA	0	0.009	0.005	16.859	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	30	VAL	0	-0.057	-0.049	17.429	0.029	0.029	0.000	0.000	0.000	0.000
24	A	31	TYR	0	0.038	0.018	9.739	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	32	ASN	0	-0.017	-0.008	13.950	0.036	0.036	0.000	0.000	0.000	0.000
26	A	33	GLY	0	0.013	0.001	15.641	0.006	0.006	0.000	0.000	0.000	0.000
27	A	34	LYS	1	0.931	0.974	15.170	0.102	0.102	0.000	0.000	0.000	0.000
28	A	35	MET	0	-0.024	-0.006	11.814	0.010	0.010	0.000	0.000	0.000	0.000
29	A	36	GLN	0	-0.054	-0.007	10.732	-0.057	-0.057	0.000	0.000	0.000	0.000
30	A	37	ASN	0	0.025	-0.001	7.872	0.083	0.083	0.000	0.000	0.000	0.000
31	A	38	ILE	0	0.005	0.036	6.676	0.066	0.066	0.000	0.000	0.000	0.000
32	A	39	THR	0	0.036	0.005	2.492	-1.224	-0.609	0.612	-0.342	-0.885	-0.001
33	A	40	PHE	0	0.021	0.000	3.185	0.504	1.154	0.037	-0.158	-0.529	0.000
34	A	41	ALA	0	-0.036	-0.018	4.721	0.398	0.471	-0.001	-0.002	-0.070	0.000
35	A	42	GLU	-1	-0.847	-0.935	6.157	0.055	0.055	0.000	0.000	0.000	0.000
36	A	43	ALA	0	0.043	0.019	7.642	0.130	0.130	0.000	0.000	0.000	0.000
37	A	44	LYS	1	0.820	0.902	9.281	0.616	0.616	0.000	0.000	0.000	0.000
38	A	45	ARG	1	0.853	0.927	10.984	0.232	0.232	0.000	0.000	0.000	0.000
39	A	46	LEU	0	0.031	0.018	12.950	0.050	0.050	0.000	0.000	0.000	0.000
40	A	47	THR	0	-0.047	-0.010	14.473	0.023	0.023	0.000	0.000	0.000	0.000
41	A	48	GLY	0	-0.045	-0.025	16.699	0.022	0.022	0.000	0.000	0.000	0.000
42	A	49	ALA	0	-0.016	0.007	18.860	0.023	0.023	0.000	0.000	0.000	0.000
43	A	50	TRP	0	-0.054	-0.020	19.976	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	51	ILE	0	0.052	0.005	24.265	0.011	0.011	0.000	0.000	0.000	0.000
45	A	52	GLN	0	0.020	0.010	27.366	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	53	LYS	1	0.952	0.969	29.337	0.119	0.119	0.000	0.000	0.000	0.000
47	A	54	THR	0	0.030	0.012	31.752	0.002	0.002	0.000	0.000	0.000	0.000
48	A	55	SER	0	0.060	0.035	34.388	0.004	0.004	0.000	0.000	0.000	0.000
49	A	56	SER	0	-0.017	-0.007	35.553	0.004	0.004	0.000	0.000	0.000	0.000
50	A	57	LEU	0	-0.014	-0.005	35.562	0.003	0.003	0.000	0.000	0.000	0.000
51	A	58	PRO	0	0.022	0.023	39.319	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	59	PRO	0	0.000	-0.012	40.602	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	60	VAL	0	0.051	0.029	41.000	0.003	0.003	0.000	0.000	0.000	0.000
54	A	61	ARG	1	0.878	0.932	42.737	0.049	0.049	0.000	0.000	0.000	0.000
55	A	62	PHE	0	0.021	0.022	41.979	0.001	0.001	0.000	0.000	0.000	0.000
56	A	63	THR	0	0.025	0.000	47.756	0.001	0.001	0.000	0.000	0.000	0.000
57	A	64	GLU	-1	-0.778	-0.883	50.963	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	65	GLU	-1	-0.924	-0.956	53.133	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	66	GLN	0	0.058	0.040	47.413	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	67	LEU	0	-0.034	-0.013	47.396	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	68	ARG	1	0.807	0.885	49.711	0.030	0.030	0.000	0.000	0.000	0.000
62	A	69	THR	0	-0.044	-0.012	48.729	0.001	0.001	0.000	0.000	0.000	0.000
63	A	70	GLU	-1	-0.928	-0.962	48.865	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	71	LEU	0	-0.042	-0.021	43.037	0.000	0.000	0.000	0.000	0.000	0.000
65	A	72	PRO	0	0.014	0.018	43.270	0.000	0.000	0.000	0.000	0.000	0.000
66	A	73	GLU	-1	-0.880	-0.949	42.346	-0.050	-0.050	0.000	0.000	0.000	0.000
67	A	74	SER	0	-0.108	-0.062	39.598	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	75	PHE	0	0.014	0.002	38.759	0.003	0.003	0.000	0.000	0.000	0.000
69	A	76	ASP	-1	-0.830	-0.926	35.910	-0.055	-0.055	0.000	0.000	0.000	0.000
70	A	77	SER	0	0.028	0.003	36.614	0.003	0.003	0.000	0.000	0.000	0.000
71	A	78	ALA	0	-0.046	-0.026	36.790	0.003	0.003	0.000	0.000	0.000	0.000
72	A	79	GLU	-1	-0.957	-0.978	38.778	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	80	LYS	1	0.865	0.953	41.704	0.040	0.040	0.000	0.000	0.000	0.000
74	A	81	TRP	0	0.005	-0.015	40.794	0.002	0.002	0.000	0.000	0.000	0.000
75	A	82	PRO	0	0.008	0.012	41.639	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	83	ASN	0	-0.010	-0.011	42.652	0.002	0.002	0.000	0.000	0.000	0.000
77	A	84	CYS	0	-0.046	0.015	40.123	0.004	0.004	0.000	0.000	0.000	0.000
78	A	85	PRO	0	-0.021	-0.010	38.176	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	86	THR	0	-0.017	-0.033	35.039	0.000	0.000	0.000	0.000	0.000	0.000
80	A	87	ILE	0	-0.022	0.002	33.880	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	88	ARG	1	0.874	0.941	33.327	0.028	0.028	0.000	0.000	0.000	0.000
82	A	89	GLU	-1	-0.835	-0.886	31.280	-0.032	-0.032	0.000	0.000	0.000	0.000
83	A	90	ILE	0	0.003	0.017	25.025	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	91	ALA	0	-0.032	-0.011	25.417	0.006	0.006	0.000	0.000	0.000	0.000
85	A	92	ASP	-1	-0.771	-0.886	19.682	-0.077	-0.077	0.000	0.000	0.000	0.000
86	A	93	GLN	0	-0.010	0.007	17.845	0.009	0.009	0.000	0.000	0.000	0.000
87	A	94	SER	0	0.035	0.018	17.903	0.002	0.002	0.000	0.000	0.000	0.000
88	A	95	ALA	0	0.006	-0.007	13.551	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	96	CYS	0	-0.004	-0.005	15.481	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	97	ARG	1	0.837	0.952	14.634	0.235	0.235	0.000	0.000	0.000	0.000
91	A	98	ALA	0	0.027	-0.013	18.054	0.006	0.006	0.000	0.000	0.000	0.000
92	A	99	SER	0	0.022	0.022	20.580	0.016	0.016	0.000	0.000	0.000	0.000
93	A	100	TRP	0	0.014	0.009	22.358	0.014	0.014	0.000	0.000	0.000	0.000
94	A	101	ALA	0	0.000	0.007	24.896	0.008	0.008	0.000	0.000	0.000	0.000
95	A	102	VAL	0	-0.003	-0.010	23.546	0.008	0.008	0.000	0.000	0.000	0.000
96	A	103	SER	0	0.008	-0.023	25.078	0.009	0.009	0.000	0.000	0.000	0.000
97	A	104	THR	0	-0.031	-0.016	27.499	0.005	0.005	0.000	0.000	0.000	0.000
98	A	105	ALA	0	0.014	0.010	29.825	0.005	0.005	0.000	0.000	0.000	0.000
99	A	106	SER	0	-0.007	0.009	29.486	0.004	0.004	0.000	0.000	0.000	0.000
100	A	107	VAL	0	0.034	0.015	31.368	0.003	0.003	0.000	0.000	0.000	0.000
101	A	108	ILE	0	-0.014	-0.007	33.537	0.004	0.004	0.000	0.000	0.000	0.000
102	A	109	SER	0	-0.029	-0.024	34.125	0.005	0.005	0.000	0.000	0.000	0.000
103	A	110	ASP	-1	-0.733	-0.847	34.372	-0.050	-0.050	0.000	0.000	0.000	0.000
104	A	111	ARG	1	0.836	0.899	37.287	0.057	0.057	0.000	0.000	0.000	0.000
105	A	112	TYR	0	0.031	0.023	39.228	0.002	0.002	0.000	0.000	0.000	0.000
106	A	114	THR	0	-0.061	-0.043	40.323	0.001	0.001	0.000	0.000	0.000	0.000
107	A	115	VAL	0	-0.002	-0.005	43.026	0.001	0.001	0.000	0.000	0.000	0.000
108	A	116	GLY	0	-0.042	-0.026	43.932	0.001	0.001	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.004	0.020	45.379	0.001	0.001	0.000	0.000	0.000	0.000
110	A	118	VAL	0	-0.045	-0.032	43.581	0.002	0.002	0.000	0.000	0.000	0.000
111	A	119	GLN	0	-0.018	-0.015	43.226	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	120	GLN	0	0.006	-0.024	40.478	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.004	0.020	39.370	0.002	0.002	0.000	0.000	0.000	0.000
114	A	122	ARG	1	0.829	0.900	34.316	0.026	0.026	0.000	0.000	0.000	0.000
115	A	123	ILE	0	0.008	-0.006	33.893	0.003	0.003	0.000	0.000	0.000	0.000
116	A	124	SER	0	-0.065	-0.037	32.064	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	125	ALA	0	0.063	0.015	27.161	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	126	ALA	0	0.018	0.009	27.595	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	127	HIS	0	0.050	0.031	28.616	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	128	LEU	0	-0.001	0.011	29.761	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	129	LEU	0	-0.015	-0.015	23.997	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	130	SER	0	-0.035	-0.012	27.324	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	131	CYS	0	-0.091	-0.049	28.969	0.005	0.005	0.000	0.000	0.000	0.000
124	A	132	CYS	0	-0.041	0.036	29.079	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	133	LYS	1	0.924	0.952	29.958	0.041	0.041	0.000	0.000	0.000	0.000
126	A	134	GLN	0	0.048	0.020	30.117	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	136	GLY	0	0.019	-0.007	25.950	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	137	GLY	0	-0.010	0.009	23.601	0.008	0.008	0.000	0.000	0.000	0.000
129	A	138	GLY	0	0.024	0.016	22.878	0.000	0.000	0.000	0.000	0.000	0.000
130	A	140	LYS	1	0.929	0.956	18.548	0.071	0.071	0.000	0.000	0.000	0.000
131	A	141	GLY	0	0.043	0.024	19.121	-0.025	-0.025	0.000	0.000	0.000	0.000
132	A	142	GLY	0	0.031	0.005	21.233	0.016	0.016	0.000	0.000	0.000	0.000
133	A	143	PHE	0	-0.027	0.006	24.675	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	144	PRO	0	0.049	0.015	26.075	0.008	0.008	0.000	0.000	0.000	0.000
135	A	145	GLY	0	0.020	0.013	28.961	0.007	0.007	0.000	0.000	0.000	0.000
136	A	146	PHE	0	-0.033	-0.016	30.319	0.006	0.006	0.000	0.000	0.000	0.000
137	A	147	ALA	0	0.037	0.003	29.975	0.006	0.006	0.000	0.000	0.000	0.000
138	A	148	TRP	0	0.035	0.021	32.033	0.007	0.007	0.000	0.000	0.000	0.000
139	A	149	ARG	1	0.926	0.958	34.927	0.065	0.065	0.000	0.000	0.000	0.000
140	A	150	TYR	0	0.045	0.026	34.525	0.004	0.004	0.000	0.000	0.000	0.000
141	A	151	TYR	0	0.005	0.002	36.039	0.003	0.003	0.000	0.000	0.000	0.000
142	A	152	VAL	0	-0.021	0.000	37.627	0.003	0.003	0.000	0.000	0.000	0.000
143	A	153	GLU	-1	-0.974	-0.990	38.692	-0.047	-0.047	0.000	0.000	0.000	0.000
144	A	154	TYR	0	-0.062	-0.047	38.285	0.004	0.004	0.000	0.000	0.000	0.000
145	A	155	GLY	0	-0.002	0.008	39.194	0.003	0.003	0.000	0.000	0.000	0.000
146	A	156	ILE	0	-0.077	-0.050	33.711	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	157	ALA	0	0.027	0.025	35.941	0.002	0.002	0.000	0.000	0.000	0.000
148	A	158	SER	0	0.077	0.032	35.929	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	159	SER	0	-0.016	-0.034	32.938	0.000	0.000	0.000	0.000	0.000	0.000
150	A	160	TYR	0	-0.013	0.000	34.372	0.002	0.002	0.000	0.000	0.000	0.000
151	A	161	CYS	0	-0.002	0.047	37.196	0.000	0.000	0.000	0.000	0.000	0.000
152	A	162	GLN	0	-0.035	-0.037	32.459	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	163	PRO	0	0.054	0.041	30.953	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	164	TYR	0	-0.063	-0.053	21.467	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	165	PRO	0	-0.003	-0.001	24.992	0.004	0.004	0.000	0.000	0.000	0.000
156	A	166	PHE	0	-0.049	-0.012	20.593	0.004	0.004	0.000	0.000	0.000	0.000
157	A	167	PRO	0	0.060	0.025	20.094	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	168	HIS	1	0.902	0.928	19.726	0.017	0.017	0.000	0.000	0.000	0.000
159	A	169	CYS	0	-0.053	-0.022	14.453	0.011	0.011	0.000	0.000	0.000	0.000
160	A	170	GLU	-1	-0.936	-0.953	10.528	0.170	0.170	0.000	0.000	0.000	0.000
161	A	185	ASN	0	0.002	-0.001	14.046	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	186	PHE	0	0.007	-0.003	15.947	0.001	0.001	0.000	0.000	0.000	0.000
163	A	187	ASP	-1	-0.908	-0.948	18.984	-0.040	-0.040	0.000	0.000	0.000	0.000
164	A	188	THR	0	-0.031	-0.021	21.240	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	189	PRO	0	0.013	0.026	23.859	0.006	0.006	0.000	0.000	0.000	0.000
166	A	190	LYS	1	0.976	0.976	26.812	0.013	0.013	0.000	0.000	0.000	0.000
167	A	192	GLN	0	0.001	-0.009	32.580	0.003	0.003	0.000	0.000	0.000	0.000
168	A	193	ALA	0	0.031	0.011	35.367	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	194	THR	0	0.015	-0.002	37.999	0.001	0.001	0.000	0.000	0.000	0.000
170	A	196	THR	0	-0.003	-0.020	32.762	0.001	0.001	0.000	0.000	0.000	0.000
171	A	197	ASP	-1	-0.825	-0.898	35.739	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	198	LYS	1	0.861	0.920	36.944	0.008	0.008	0.000	0.000	0.000	0.000
173	A	199	SER	0	-0.036	-0.009	41.387	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	200	ILE	0	-0.002	0.013	39.608	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	201	PRO	0	0.009	0.005	42.316	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	202	LEU	0	-0.008	-0.031	38.024	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	203	VAL	0	0.004	0.005	41.578	0.000	0.000	0.000	0.000	0.000	0.000
178	A	204	LYS	1	0.894	0.942	39.294	0.030	0.030	0.000	0.000	0.000	0.000
179	A	205	TYR	0	0.030	0.011	39.816	0.002	0.002	0.000	0.000	0.000	0.000
180	A	206	ARG	1	0.975	0.994	40.009	0.032	0.032	0.000	0.000	0.000	0.000
181	A	207	GLY	0	0.003	0.008	41.160	0.001	0.001	0.000	0.000	0.000	0.000
182	A	208	SER	0	0.022	-0.004	42.048	0.000	0.000	0.000	0.000	0.000	0.000
183	A	209	ALA	0	-0.015	-0.010	43.242	0.000	0.000	0.000	0.000	0.000	0.000
184	A	210	THR	0	-0.059	-0.038	37.517	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	211	TYR	0	-0.073	-0.077	38.839	0.002	0.002	0.000	0.000	0.000	0.000
186	A	212	LEU	0	-0.052	-0.017	34.631	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	213	LEU	0	-0.033	-0.012	35.433	0.004	0.004	0.000	0.000	0.000	0.000
188	A	214	LEU	0	0.012	-0.016	35.461	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	215	HIS	0	-0.015	0.004	37.183	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	216	GLY	0	0.029	0.031	35.071	0.002	0.002	0.000	0.000	0.000	0.000
191	A	217	GLU	-1	-0.838	-0.932	35.919	-0.069	-0.069	0.000	0.000	0.000	0.000
192	A	218	GLU	-1	-0.857	-0.954	36.856	-0.055	-0.055	0.000	0.000	0.000	0.000
193	A	219	ASP	-1	-0.837	-0.922	38.502	-0.059	-0.059	0.000	0.000	0.000	0.000
194	A	220	TYR	0	-0.087	-0.060	31.000	0.003	0.003	0.000	0.000	0.000	0.000
195	A	221	LYS	1	0.934	0.975	37.203	0.061	0.061	0.000	0.000	0.000	0.000
196	A	222	ARG	1	0.894	0.947	39.555	0.048	0.048	0.000	0.000	0.000	0.000
197	A	223	GLU	-1	-0.749	-0.829	38.496	-0.050	-0.050	0.000	0.000	0.000	0.000
198	A	224	LEU	0	-0.071	-0.028	35.279	0.002	0.002	0.000	0.000	0.000	0.000
199	A	225	TYR	0	0.009	0.011	39.358	0.003	0.003	0.000	0.000	0.000	0.000
200	A	226	PHE	0	-0.050	-0.033	42.745	0.003	0.003	0.000	0.000	0.000	0.000
201	A	227	ASN	0	-0.003	-0.002	41.449	0.004	0.004	0.000	0.000	0.000	0.000
202	A	228	GLY	0	0.024	0.034	39.242	0.001	0.001	0.000	0.000	0.000	0.000
203	A	229	PRO	0	-0.014	-0.016	33.684	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	230	PHE	0	-0.003	0.008	32.594	0.003	0.003	0.000	0.000	0.000	0.000
205	A	231	VAL	0	-0.018	-0.004	28.197	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	232	ALA	0	0.050	0.037	28.720	0.004	0.004	0.000	0.000	0.000	0.000
207	A	233	VAL	0	-0.048	-0.032	23.428	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	234	PHE	0	0.009	0.014	20.880	0.005	0.005	0.000	0.000	0.000	0.000
209	A	235	TYR	0	-0.039	-0.029	19.786	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	236	VAL	0	0.027	0.013	14.583	0.003	0.003	0.000	0.000	0.000	0.000
211	A	237	TYR	0	0.011	-0.008	14.372	-0.026	-0.026	0.000	0.000	0.000	0.000
212	A	238	THR	0	0.037	0.007	9.160	0.092	0.092	0.000	0.000	0.000	0.000
213	A	239	ASP	-1	-0.691	-0.838	12.025	-0.316	-0.316	0.000	0.000	0.000	0.000
214	A	240	LEU	0	-0.007	0.007	14.613	0.048	0.048	0.000	0.000	0.000	0.000
215	A	241	PHE	0	-0.002	-0.022	12.148	0.021	0.021	0.000	0.000	0.000	0.000
216	A	242	ALA	0	0.028	0.021	13.896	0.041	0.041	0.000	0.000	0.000	0.000
217	A	243	TYR	0	-0.055	-0.033	15.490	0.048	0.048	0.000	0.000	0.000	0.000
218	A	244	LYS	1	0.920	0.979	19.098	0.058	0.058	0.000	0.000	0.000	0.000
219	A	245	SER	0	0.042	-0.011	21.603	0.012	0.012	0.000	0.000	0.000	0.000
220	A	246	GLY	0	0.001	0.005	24.520	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	247	VAL	0	0.002	0.013	26.748	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	248	TYR	0	-0.021	-0.041	18.011	0.003	0.003	0.000	0.000	0.000	0.000
223	A	249	ARG	1	0.985	0.982	22.830	0.151	0.151	0.000	0.000	0.000	0.000
224	A	250	HIS	1	0.846	0.947	16.462	0.315	0.315	0.000	0.000	0.000	0.000
225	A	251	VAL	0	-0.062	-0.034	18.397	0.020	0.020	0.000	0.000	0.000	0.000
226	A	252	ASP	-1	-0.853	-0.938	14.617	-0.371	-0.371	0.000	0.000	0.000	0.000
227	A	253	GLY	0	0.003	0.001	12.285	-0.016	-0.016	0.000	0.000	0.000	0.000
228	A	254	ASP	-1	-0.893	-0.941	9.326	-0.916	-0.916	0.000	0.000	0.000	0.000
229	A	255	PHE	0	-0.006	-0.011	12.110	0.017	0.017	0.000	0.000	0.000	0.000
230	A	256	LEU	0	0.004	0.000	9.366	-0.045	-0.045	0.000	0.000	0.000	0.000
231	A	257	GLY	0	-0.015	-0.004	13.333	0.021	0.021	0.000	0.000	0.000	0.000
232	A	258	GLY	0	0.029	0.032	16.844	0.003	0.003	0.000	0.000	0.000	0.000
233	A	259	THR	0	0.025	0.004	18.911	0.004	0.004	0.000	0.000	0.000	0.000
234	A	260	ALA	0	0.006	-0.002	20.832	0.008	0.008	0.000	0.000	0.000	0.000
235	A	261	VAL	0	0.016	0.038	23.392	0.000	0.000	0.000	0.000	0.000	0.000
236	A	262	LYS	1	0.890	0.942	25.768	0.067	0.067	0.000	0.000	0.000	0.000
237	A	263	VAL	0	-0.014	-0.003	29.210	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	264	VAL	0	0.030	0.000	31.279	0.005	0.005	0.000	0.000	0.000	0.000
239	A	265	GLY	0	0.059	0.024	33.538	0.006	0.006	0.000	0.000	0.000	0.000
240	A	266	TRP	0	-0.068	-0.021	33.922	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	267	GLY	0	0.072	0.044	35.061	0.005	0.005	0.000	0.000	0.000	0.000
242	A	268	LYS	1	0.967	0.989	35.472	0.049	0.049	0.000	0.000	0.000	0.000
243	A	269	LEU	0	0.029	0.021	30.394	0.003	0.003	0.000	0.000	0.000	0.000
244	A	270	ASN	0	-0.003	-0.007	32.430	0.000	0.000	0.000	0.000	0.000	0.000
245	A	271	GLY	0	0.023	0.013	35.171	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	272	THR	0	-0.013	0.001	30.490	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	273	PRO	0	-0.016	-0.005	33.787	0.002	0.002	0.000	0.000	0.000	0.000
248	A	274	TYR	0	0.034	0.005	30.252	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	275	TRP	0	-0.008	-0.007	29.823	0.010	0.010	0.000	0.000	0.000	0.000
250	A	276	LYS	1	0.916	0.961	29.626	0.052	0.052	0.000	0.000	0.000	0.000
251	A	277	VAL	0	0.014	-0.002	25.529	0.004	0.004	0.000	0.000	0.000	0.000
252	A	278	ALA	0	0.021	0.019	26.893	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	279	ASN	0	-0.004	-0.008	19.381	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	280	THR	0	-0.037	-0.032	20.624	0.011	0.011	0.000	0.000	0.000	0.000
255	A	281	TRP	0	-0.055	-0.038	16.337	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	282	ASP	-1	-0.832	-0.904	19.482	-0.037	-0.037	0.000	0.000	0.000	0.000
257	A	283	THR	0	-0.038	-0.043	22.105	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	284	ASP	-1	-0.832	-0.912	19.358	-0.046	-0.046	0.000	0.000	0.000	0.000
259	A	285	TRP	0	-0.036	-0.026	16.954	0.004	0.004	0.000	0.000	0.000	0.000
260	A	286	GLY	0	-0.033	-0.001	20.243	0.006	0.006	0.000	0.000	0.000	0.000
261	A	287	MET	0	-0.043	-0.021	22.310	0.012	0.012	0.000	0.000	0.000	0.000
262	A	288	ASP	-1	-0.883	-0.931	25.615	-0.040	-0.040	0.000	0.000	0.000	0.000
263	A	289	GLY	0	0.026	0.013	23.480	0.003	0.003	0.000	0.000	0.000	0.000
264	A	290	TYR	0	-0.090	-0.049	24.345	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	291	LEU	0	-0.006	-0.011	22.111	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	292	LEU	0	-0.022	-0.004	25.063	0.007	0.007	0.000	0.000	0.000	0.000
267	A	293	ILE	0	0.001	0.009	24.019	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	294	LEU	0	-0.009	-0.008	26.789	0.011	0.011	0.000	0.000	0.000	0.000
269	A	295	ARG	1	0.765	0.877	28.966	0.066	0.066	0.000	0.000	0.000	0.000
270	A	296	GLY	0	0.019	0.014	32.048	0.003	0.003	0.000	0.000	0.000	0.000
271	A	297	ASN	0	-0.033	-0.019	30.210	0.000	0.000	0.000	0.000	0.000	0.000
272	A	298	ASN	0	0.009	0.001	29.432	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	299	GLU	-1	-0.770	-0.883	24.497	-0.173	-0.173	0.000	0.000	0.000	0.000
274	A	300	CYS	0	-0.083	-0.049	21.856	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	301	ASN	0	-0.003	-0.006	23.901	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	302	ILE	0	-0.016	-0.001	25.910	0.005	0.005	0.000	0.000	0.000	0.000
277	A	303	GLU	-1	-0.781	-0.898	27.566	-0.089	-0.089	0.000	0.000	0.000	0.000
278	A	304	HIS	0	-0.048	-0.006	29.243	0.006	0.006	0.000	0.000	0.000	0.000
279	A	305	LEU	0	-0.023	-0.018	30.000	0.005	0.005	0.000	0.000	0.000	0.000
280	A	306	GLY	0	0.014	0.025	30.652	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	307	PHE	0	-0.055	-0.039	29.468	0.003	0.003	0.000	0.000	0.000	0.000
282	A	308	ALA	0	0.045	0.023	34.067	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	309	GLY	0	0.021	-0.007	36.776	0.000	0.000	0.000	0.000	0.000	0.000
284	A	310	THR	0	-0.023	0.004	39.474	0.000	0.000	0.000	0.000	0.000	0.000
285	A	311	PRO	0	0.011	0.020	41.565	0.000	0.000	0.000	0.000	0.000	0.000
286	A	312	GLU	-1	-0.924	-0.969	43.163	-0.030	-0.030	0.000	0.000	0.000	0.000
287	A	313	THR	0	-0.044	-0.011	46.301	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ALA)