FMO DATABASE

FMODB ID: QVKQY

Calculation Name: 2B6P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B6P

Chain ID: A

ChEMBL ID:

UniProt ID: Q6J8I9

Base Structure: X-ray

Registration Date: 2023-09-22

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

DOI:

Apendix: None

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	262
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3194135.230627
FMO2-HF: Nuclear repulsion	3096916.602374
FMO2-HF: Total energy	-97218.628253
FMO2-MP2: Total energy	-97506.212604

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:TRP)

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

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.
-14.89	-2.626	8.567	-5.981	-14.85	0.028

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.085 / q_NPA : -0.090

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	LEU	0	0.053	0.017	2.282	-1.932	0.936	0.804	-1.452	-2.220	-0.007
4	A	5	ARG	1	0.910	0.973	3.871	-1.690	-0.902	0.009	-0.168	-0.629	-0.001
5	A	6	SER	0	0.028	0.013	2.178	-0.640	0.699	2.342	-1.235	-2.446	0.002
6	A	7	ALA	0	0.083	0.026	3.382	0.035	0.430	0.050	0.018	-0.463	-0.002
7	A	8	SER	0	-0.040	-0.017	5.980	0.162	0.162	0.000	0.000	0.000	0.000
8	A	9	PHE	0	0.006	-0.008	3.478	-2.593	-0.378	0.078	-0.385	-1.908	0.000
9	A	10	TRP	0	0.061	0.023	2.488	-6.886	-2.754	2.734	-1.932	-4.934	0.027
10	A	11	ARG	1	0.966	0.985	7.313	-0.656	-0.656	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.012	0.016	8.595	-0.116	-0.116	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.020	0.018	7.090	-0.160	-0.160	0.000	0.000	0.000	0.000
13	A	14	CYS	0	-0.018	-0.012	10.784	-0.180	-0.180	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.015	0.015	13.183	-0.088	-0.088	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.691	-0.807	12.998	0.237	0.237	0.000	0.000	0.000	0.000
16	A	17	PHE	0	-0.021	0.023	14.754	-0.065	-0.065	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.011	-0.016	16.167	-0.048	-0.048	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.019	0.014	18.498	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.032	-0.010	18.520	-0.034	-0.034	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.033	0.010	20.969	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.022	-0.013	22.149	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	23	TYR	0	0.010	0.004	23.666	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.028	-0.013	24.594	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	25	PHE	0	-0.023	0.006	26.597	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	26	PHE	0	-0.003	-0.018	27.641	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.017	0.017	29.324	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.023	-0.018	29.088	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.028	0.014	32.115	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.008	0.007	34.037	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.050	-0.041	34.396	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.073	-0.010	35.115	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.856	0.912	38.442	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	34	TRP	0	0.006	-0.013	41.944	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.135	0.075	43.760	0.002	0.002	0.000	0.000	0.000	0.000
35	A	36	PRO	0	-0.088	-0.077	44.264	0.000	0.000	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.072	0.045	43.640	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	PRO	0	0.039	0.026	43.960	0.002	0.002	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.037	0.019	44.672	0.001	0.001	0.000	0.000	0.000	0.000
39	A	40	HIS	0	-0.020	0.006	39.982	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	VAL	0	0.012	-0.010	39.285	0.003	0.003	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.006	0.004	38.884	0.003	0.003	0.000	0.000	0.000	0.000
42	A	43	GLN	0	0.046	0.028	38.741	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.014	0.014	35.103	0.004	0.004	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.001	-0.013	34.558	0.005	0.005	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.018	0.008	33.805	0.005	0.005	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.013	0.025	33.342	0.006	0.006	0.000	0.000	0.000	0.000
47	A	48	PHE	0	0.020	0.008	28.762	0.007	0.007	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.003	0.013	28.973	0.008	0.008	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.014	-0.012	29.143	0.008	0.008	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.002	0.026	27.628	0.008	0.008	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.001	-0.010	22.586	0.011	0.011	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.023	0.017	24.482	0.013	0.013	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.035	-0.027	25.697	0.008	0.008	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.015	-0.016	21.701	0.013	0.013	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.004	-0.006	20.671	0.023	0.023	0.000	0.000	0.000	0.000
56	A	57	GLN	0	-0.017	-0.005	20.966	0.010	0.010	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.042	-0.017	21.636	0.012	0.012	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.015	-0.024	16.333	0.018	0.018	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.064	0.034	16.203	0.035	0.035	0.000	0.000	0.000	0.000
60	A	61	HIS	0	-0.021	-0.010	16.385	0.015	0.015	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.069	-0.025	12.391	0.043	0.043	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.069	-0.064	11.544	0.085	0.085	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.042	0.041	12.618	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.056	-0.016	15.396	-0.041	-0.041	0.000	0.000	0.000	0.000
65	A	66	HIS	0	0.031	0.021	13.978	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.034	-0.030	17.243	-0.029	-0.029	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.044	-0.005	18.594	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.044	0.034	17.810	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.014	0.014	18.731	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.018	0.014	18.619	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	72	THR	0	0.001	-0.016	14.026	0.006	0.006	0.000	0.000	0.000	0.000
72	A	73	PHE	0	-0.026	-0.025	16.160	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.019	0.007	17.980	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	75	PHE	0	0.014	0.000	15.215	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.047	-0.005	12.504	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.000	0.013	15.425	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.079	0.057	18.053	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.128	-0.082	14.659	0.006	0.006	0.000	0.000	0.000	0.000
79	A	80	GLN	0	0.024	0.006	13.404	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	MET	0	-0.069	-0.008	10.013	0.055	0.055	0.000	0.000	0.000	0.000
81	A	82	SER	0	0.068	0.032	5.754	0.209	0.209	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.039	0.004	8.977	0.178	0.178	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.010	0.011	2.317	-1.082	-0.634	2.551	-0.816	-2.183	0.009
84	A	85	ARG	1	0.961	0.977	5.880	-0.068	-0.068	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.048	0.026	7.846	0.146	0.146	0.000	0.000	0.000	0.000
86	A	87	ILE	0	0.061	0.029	9.103	0.072	0.072	0.000	0.000	0.000	0.000
87	A	88	CYS	0	-0.018	-0.008	6.568	0.257	0.257	0.000	0.000	0.000	0.000
88	A	89	TYR	0	-0.036	-0.033	9.155	0.060	0.060	0.000	0.000	0.000	0.000
89	A	90	MET	0	-0.010	0.000	12.416	-0.048	-0.048	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.004	0.009	11.435	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.005	-0.003	12.455	-0.039	-0.039	0.000	0.000	0.000	0.000
92	A	93	GLN	0	-0.014	-0.034	14.161	-0.079	-0.079	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.034	-0.010	16.762	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.008	-0.007	14.422	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.028	0.012	17.758	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.010	-0.008	19.329	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.005	-0.005	21.428	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.045	0.029	21.116	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.014	0.020	23.081	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.006	-0.016	25.351	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.008	-0.002	25.705	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.004	-0.015	25.545	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.008	0.018	28.350	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	105	TYR	0	0.001	-0.021	30.712	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.100	-0.065	30.890	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.000	0.006	32.015	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	108	THR	0	-0.036	0.008	34.539	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	109	PRO	0	0.077	0.033	36.793	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.132	0.042	39.814	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.005	0.032	40.756	0.001	0.001	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.089	-0.062	40.001	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.864	0.937	36.272	-0.024	-0.024	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.032	0.029	37.161	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	ASN	0	-0.013	-0.010	36.267	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.011	-0.013	31.252	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.030	0.022	32.721	0.004	0.004	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.029	0.030	31.581	0.004	0.004	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.048	-0.001	30.583	0.002	0.002	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.019	-0.021	33.415	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.024	-0.007	35.236	0.001	0.001	0.000	0.000	0.000	0.000
121	A	122	HIS	0	0.065	0.038	38.563	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	PRO	0	0.022	-0.001	42.170	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	GLY	0	-0.015	0.006	44.748	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.074	-0.033	40.152	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	SER	0	0.031	0.005	41.534	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	127	VAL	0	0.095	0.021	35.540	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.020	0.022	36.436	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	GLN	0	0.067	0.045	37.448	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.027	0.016	36.265	0.002	0.002	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.017	-0.027	31.769	0.003	0.003	0.000	0.000	0.000	0.000
131	A	132	ILE	0	0.016	0.013	33.229	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.010	0.007	35.121	0.002	0.002	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.724	-0.841	30.735	0.033	0.033	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.027	0.011	30.429	0.004	0.004	0.000	0.000	0.000	0.000
135	A	136	PHE	0	0.037	0.002	31.034	0.003	0.003	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.057	-0.015	31.764	0.004	0.004	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.017	-0.007	25.915	0.008	0.008	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.007	0.041	27.438	0.005	0.005	0.000	0.000	0.000	0.000
139	A	140	GLN	0	-0.035	-0.017	28.812	0.005	0.005	0.000	0.000	0.000	0.000
140	A	141	PHE	0	-0.015	-0.004	24.283	0.006	0.006	0.000	0.000	0.000	0.000
141	A	142	VAL	0	0.012	-0.005	22.914	0.008	0.008	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.010	0.018	24.629	0.005	0.005	0.000	0.000	0.000	0.000
143	A	144	CYS	0	-0.012	-0.003	26.861	0.004	0.004	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.013	0.012	20.921	0.008	0.008	0.000	0.000	0.000	0.000
145	A	146	PHE	0	-0.023	-0.019	19.501	0.009	0.009	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.035	0.023	22.881	0.007	0.007	0.000	0.000	0.000	0.000
147	A	148	THR	0	-0.115	-0.074	24.793	0.007	0.007	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.057	-0.037	17.969	0.005	0.005	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.798	-0.830	20.108	0.094	0.094	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.859	-0.935	18.820	0.122	0.122	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.702	0.812	21.258	-0.066	-0.066	0.000	0.000	0.000	0.000
152	A	153	ARG	1	0.832	0.879	23.998	-0.090	-0.090	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.022	-0.009	26.250	0.004	0.004	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.123	0.086	27.647	0.007	0.007	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.886	0.923	29.929	-0.067	-0.067	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.016	0.010	25.736	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.010	0.036	29.785	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.009	-0.009	27.228	0.006	0.006	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.086	0.024	22.567	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.023	0.018	24.376	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.029	0.003	25.439	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.019	0.019	27.966	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.050	0.019	23.611	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.012	0.004	26.905	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	166	PHE	0	0.014	-0.018	28.563	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	167	SER	0	0.019	0.024	28.845	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.011	-0.010	26.974	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.020	-0.029	30.074	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.004	0.011	33.454	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.042	0.002	32.684	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	172	HIS	1	0.835	0.903	30.508	-0.056	-0.056	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.004	-0.008	35.277	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	PHE	0	-0.021	0.005	37.138	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.069	0.018	36.311	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	176	MET	0	-0.083	-0.018	36.551	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	TYR	0	0.014	0.009	38.260	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	178	TYR	0	-0.023	0.003	38.794	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.015	-0.034	34.365	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.036	0.028	35.226	0.001	0.001	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.046	-0.038	33.205	0.005	0.005	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.022	0.010	30.007	0.004	0.004	0.000	0.000	0.000	0.000
182	A	183	MET	0	-0.139	-0.048	28.204	0.008	0.008	0.000	0.000	0.000	0.000
183	A	184	ASN	0	0.038	0.008	22.914	0.005	0.005	0.000	0.000	0.000	0.000
184	A	185	PRO	0	0.067	0.044	21.932	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.030	0.022	20.419	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.833	0.924	22.486	-0.051	-0.051	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.010	-0.023	25.852	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	189	PHE	0	-0.042	-0.037	21.444	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.000	0.012	24.324	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	191	PRO	0	0.021	0.011	25.778	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.014	0.029	27.986	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.041	-0.027	23.470	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.035	-0.015	26.375	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.066	-0.043	29.321	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.889	0.951	27.334	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	197	ASN	0	0.046	0.026	31.960	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	198	PHE	0	0.034	0.004	26.875	0.003	0.003	0.000	0.000	0.000	0.000
198	A	199	THR	0	0.017	0.024	31.933	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	200	ASN	0	0.004	-0.012	34.319	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	HIS	0	0.051	0.027	26.763	0.002	0.002	0.000	0.000	0.000	0.000
201	A	202	TRP	0	0.056	0.025	28.630	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	VAL	0	0.033	0.009	29.184	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	204	TYR	0	-0.066	-0.052	28.545	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	TRP	0	-0.045	-0.017	19.958	0.007	0.007	0.000	0.000	0.000	0.000
205	A	206	VAL	0	0.025	-0.004	25.404	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.053	0.036	27.630	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	208	PRO	0	0.005	-0.008	25.403	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.023	0.022	21.908	0.003	0.003	0.000	0.000	0.000	0.000
209	A	210	ILE	0	0.028	0.017	24.454	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.008	0.000	27.204	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	212	ALA	0	-0.031	-0.022	22.734	0.003	0.003	0.000	0.000	0.000	0.000
212	A	213	GLY	0	-0.010	-0.008	23.581	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.003	-0.012	24.579	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.015	0.009	26.706	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	SER	0	-0.032	-0.003	21.432	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	217	LEU	0	-0.011	-0.015	23.735	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.022	-0.005	25.873	0.002	0.002	0.000	0.000	0.000	0.000
218	A	219	TYR	0	-0.033	-0.057	23.713	0.002	0.002	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.747	-0.886	20.793	0.023	0.023	0.000	0.000	0.000	0.000
220	A	221	PHE	0	-0.059	-0.049	21.819	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	222	LEU	0	-0.007	-0.009	26.966	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.037	0.008	29.288	0.003	0.003	0.000	0.000	0.000	0.000
223	A	224	PHE	0	0.001	0.003	26.416	0.002	0.002	0.000	0.000	0.000	0.000
224	A	225	PRO	0	0.013	0.016	25.660	0.003	0.003	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.836	0.932	19.340	-0.054	-0.054	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.035	-0.023	21.202	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.889	0.965	15.722	0.015	0.015	0.000	0.000	0.000	0.000
228	A	229	SER	0	0.012	-0.022	19.119	-0.018	-0.018	0.000	0.000	0.000	0.000
229	A	230	VAL	0	0.047	-0.010	18.483	-0.013	-0.013	0.000	0.000	0.000	0.000
230	A	231	SER	0	0.069	0.041	17.429	-0.038	-0.038	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.776	-0.856	14.291	-0.059	-0.059	0.000	0.000	0.000	0.000
232	A	233	ARG	1	0.859	0.937	13.516	0.033	0.033	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.004	-0.010	13.772	-0.056	-0.056	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.053	-0.028	11.169	-0.093	-0.093	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.018	0.002	9.427	-0.092	-0.092	0.000	0.000	0.000	0.000
236	A	237	LEU	0	-0.116	-0.039	9.230	-0.163	-0.163	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.989	0.963	8.577	0.552	0.552	0.000	0.000	0.000	0.000
238	A	239	GLY	0	-0.040	-0.001	5.191	-0.561	-0.561	0.000	0.000	0.000	0.000
239	A	240	SER	0	0.000	0.011	4.110	0.397	0.476	-0.001	-0.011	-0.067	0.000
240	A	241	ARG	1	0.962	0.992	5.580	0.085	0.085	0.000	0.000	0.000	0.000
241	A	242	PRO	0	-0.026	-0.026	7.034	0.465	0.465	0.000	0.000	0.000	0.000
242	A	243	SER	0	0.020	0.001	9.480	-0.019	-0.019	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.950	-0.978	7.502	0.084	0.084	0.000	0.000	0.000	0.000
244	A	245	SER	0	-0.005	0.013	11.894	-0.077	-0.077	0.000	0.000	0.000	0.000
245	A	246	ASN	0	-0.028	-0.016	14.820	0.032	0.032	0.000	0.000	0.000	0.000
246	A	247	GLY	0	0.063	0.021	18.352	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	248	GLN	0	-0.062	-0.024	20.907	0.012	0.012	0.000	0.000	0.000	0.000
248	A	249	PRO	0	0.020	0.002	22.864	0.010	0.010	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.885	-0.923	16.834	0.084	0.084	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.020	0.003	20.389	0.001	0.001	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.044	-0.058	18.512	-0.023	-0.023	0.000	0.000	0.000	0.000
252	A	253	GLY	0	-0.009	-0.013	21.277	0.015	0.015	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.924	-0.961	24.199	0.010	0.010	0.000	0.000	0.000	0.000
254	A	255	PRO	0	-0.037	-0.001	25.612	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	256	VAL	0	0.004	-0.011	27.516	0.000	0.000	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.884	-0.936	29.288	-0.039	-0.039	0.000	0.000	0.000	0.000
257	A	258	LEU	0	-0.004	0.029	25.510	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	259	LYS	1	0.914	0.926	24.069	0.102	0.102	0.000	0.000	0.000	0.000
259	A	260	THR	0	-0.066	-0.064	20.587	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	261	GLN	0	-0.022	0.023	21.199	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	262	ALA	0	0.050	0.040	19.042	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	263	LEU	0	-0.048	-0.028	16.342	-0.034	-0.034	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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