FMO DATABASE

FMODB ID: YZKL2

Calculation Name: 3V8B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3V8B

Chain ID: A

ChEMBL ID:

UniProt ID: Q92U42

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	257
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3085291.164364
FMO2-HF: Nuclear repulsion	2991904.407734
FMO2-HF: Total energy	-93386.75663
FMO2-MP2: Total energy	-93665.241905

3D Structure Molmil

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:4:PRO)

Summations of interaction energy for fragment #1(A:4:PRO)

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.
-2.645	0.038	0.027	-0.97	-1.74	0.001

Interaction energy analysis for fragmet #1(A:4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.016

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	6	PRO	0	-0.024	-0.006	3.714	-0.427	1.504	0.016	-0.803	-1.144	0.002
4	A	7	VAL	0	0.029	0.005	4.827	0.438	0.499	-0.001	-0.006	-0.054	0.000
5	A	8	ALA	0	0.023	0.004	7.994	0.065	0.065	0.000	0.000	0.000	0.000
6	A	9	LEU	0	-0.008	0.006	11.432	0.078	0.078	0.000	0.000	0.000	0.000
7	A	10	ILE	0	-0.004	0.004	14.830	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	11	THR	0	0.028	0.018	17.662	0.031	0.031	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.049	0.013	21.180	0.002	0.002	0.000	0.000	0.000	0.000
10	A	13	ALA	0	-0.051	-0.026	19.912	0.005	0.005	0.000	0.000	0.000	0.000
11	A	14	GLY	0	0.020	0.016	21.928	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	15	SER	0	0.041	0.010	25.028	0.010	0.010	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.042	0.023	25.602	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	17	ILE	0	0.058	0.016	23.293	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.020	0.034	21.701	-0.033	-0.033	0.000	0.000	0.000	0.000
16	A	19	ARG	1	0.864	0.917	20.614	0.197	0.197	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.025	0.012	20.934	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	21	THR	0	-0.028	-0.048	17.202	-0.034	-0.034	0.000	0.000	0.000	0.000
19	A	22	ALA	0	-0.021	-0.012	16.541	-0.071	-0.071	0.000	0.000	0.000	0.000
20	A	23	LEU	0	0.021	0.013	16.113	-0.069	-0.069	0.000	0.000	0.000	0.000
21	A	24	ALA	0	-0.004	0.001	17.052	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.038	-0.033	12.851	-0.058	-0.058	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.018	0.015	12.339	-0.162	-0.162	0.000	0.000	0.000	0.000
24	A	27	ALA	0	-0.025	-0.003	12.994	-0.036	-0.036	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.836	-0.878	10.542	-0.694	-0.694	0.000	0.000	0.000	0.000
26	A	29	GLY	0	-0.034	-0.011	8.762	-0.267	-0.267	0.000	0.000	0.000	0.000
27	A	30	VAL	0	-0.091	-0.041	7.994	-0.466	-0.466	0.000	0.000	0.000	0.000
28	A	31	THR	0	0.012	0.008	7.965	0.281	0.281	0.000	0.000	0.000	0.000
29	A	32	VAL	0	-0.011	-0.011	9.801	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	33	GLY	0	0.016	-0.006	13.105	0.085	0.085	0.000	0.000	0.000	0.000
31	A	34	ALA	0	0.016	0.011	15.227	0.002	0.002	0.000	0.000	0.000	0.000
32	A	35	LEU	0	0.026	0.006	18.500	0.033	0.033	0.000	0.000	0.000	0.000
33	A	36	GLY	0	0.001	-0.018	21.032	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	37	ARG	1	0.865	0.907	24.781	0.147	0.147	0.000	0.000	0.000	0.000
35	A	38	THR	0	-0.055	-0.039	28.034	0.013	0.013	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.809	0.889	25.629	0.121	0.121	0.000	0.000	0.000	0.000
37	A	40	THR	0	0.056	0.027	25.968	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.873	-0.890	26.727	-0.182	-0.182	0.000	0.000	0.000	0.000
39	A	42	VAL	0	-0.039	-0.032	21.775	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.890	-0.966	21.860	-0.170	-0.170	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.941	-0.957	23.181	-0.177	-0.177	0.000	0.000	0.000	0.000
42	A	45	VAL	0	-0.004	-0.013	20.017	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	46	ALA	0	-0.057	-0.026	18.660	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	47	ASP	-1	-0.921	-0.975	19.062	-0.200	-0.200	0.000	0.000	0.000	0.000
45	A	48	GLU	-1	-0.862	-0.886	21.545	-0.229	-0.229	0.000	0.000	0.000	0.000
46	A	49	ILE	0	-0.031	-0.015	14.868	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	50	VAL	0	-0.028	-0.023	16.280	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	51	GLY	0	-0.020	-0.004	17.698	0.020	0.020	0.000	0.000	0.000	0.000
49	A	52	ALA	0	-0.009	-0.002	18.438	0.026	0.026	0.000	0.000	0.000	0.000
50	A	53	GLY	0	-0.048	-0.021	15.204	0.001	0.001	0.000	0.000	0.000	0.000
51	A	54	GLY	0	0.001	0.015	12.266	-0.041	-0.041	0.000	0.000	0.000	0.000
52	A	55	GLN	0	-0.042	-0.034	9.284	0.109	0.109	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.043	0.016	12.568	-0.111	-0.111	0.000	0.000	0.000	0.000
54	A	57	ILE	0	-0.049	-0.026	14.739	0.055	0.055	0.000	0.000	0.000	0.000
55	A	58	ALA	0	0.054	0.047	17.202	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.057	-0.027	17.033	0.013	0.013	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.749	-0.867	21.430	-0.143	-0.143	0.000	0.000	0.000	0.000
58	A	61	ALA	0	-0.012	-0.016	24.121	0.006	0.006	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.816	-0.864	26.014	-0.144	-0.144	0.000	0.000	0.000	0.000
60	A	63	VAL	0	0.035	-0.001	24.513	0.000	0.000	0.000	0.000	0.000	0.000
61	A	64	SER	0	-0.038	-0.031	26.842	0.001	0.001	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.765	-0.880	29.152	-0.117	-0.117	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.843	-0.915	27.153	-0.137	-0.137	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.049	-0.018	26.209	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	68	GLN	0	0.020	-0.012	25.812	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	69	MET	0	0.000	0.036	21.916	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.820	0.892	21.652	0.120	0.120	0.000	0.000	0.000	0.000
68	A	71	ASN	0	-0.027	-0.018	21.266	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	72	ALA	0	0.087	0.047	20.499	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	73	VAL	0	-0.003	-0.011	16.295	-0.033	-0.033	0.000	0.000	0.000	0.000
71	A	74	ARG	1	0.882	0.946	16.195	0.132	0.132	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.867	-0.947	16.689	-0.180	-0.180	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.010	0.007	12.413	0.002	0.002	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.019	-0.009	12.081	-0.037	-0.037	0.000	0.000	0.000	0.000
75	A	78	LEU	0	-0.083	-0.043	12.630	0.033	0.033	0.000	0.000	0.000	0.000
76	A	79	LYS	1	0.891	0.964	12.507	0.280	0.280	0.000	0.000	0.000	0.000
77	A	80	PHE	0	-0.022	-0.025	8.503	0.019	0.019	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.002	0.020	7.930	-0.042	-0.042	0.000	0.000	0.000	0.000
79	A	82	HIS	0	-0.078	-0.045	4.109	-0.010	0.278	0.001	-0.043	-0.246	0.000
80	A	83	LEU	0	-0.012	-0.013	8.811	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.773	-0.855	5.500	-2.172	-2.172	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.002	-0.003	8.794	0.100	0.100	0.000	0.000	0.000	0.000
83	A	86	VAL	0	-0.013	-0.005	11.638	0.048	0.048	0.000	0.000	0.000	0.000
84	A	87	VAL	0	0.034	0.015	15.300	0.024	0.024	0.000	0.000	0.000	0.000
85	A	88	ALA	0	-0.006	-0.006	17.999	0.023	0.023	0.000	0.000	0.000	0.000
86	A	89	ASN	0	-0.029	-0.032	21.271	0.023	0.023	0.000	0.000	0.000	0.000
87	A	90	ALA	0	-0.032	0.002	23.384	0.019	0.019	0.000	0.000	0.000	0.000
88	A	91	GLY	0	-0.002	-0.009	25.580	0.002	0.002	0.000	0.000	0.000	0.000
89	A	92	ILE	0	-0.044	-0.019	29.293	0.000	0.000	0.000	0.000	0.000	0.000
90	A	93	ASN	0	0.062	0.019	32.858	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.050	0.031	35.748	0.003	0.003	0.000	0.000	0.000	0.000
92	A	95	VAL	0	-0.043	-0.019	37.952	0.001	0.001	0.000	0.000	0.000	0.000
93	A	96	TRP	0	-0.092	-0.030	37.236	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	97	ALA	0	0.056	0.019	43.246	0.003	0.003	0.000	0.000	0.000	0.000
95	A	98	PRO	0	0.055	0.029	46.799	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	99	ILE	0	-0.054	-0.027	45.706	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.886	-0.945	48.512	-0.061	-0.061	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.805	-0.895	49.827	-0.065	-0.065	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.026	-0.014	43.003	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	103	LYS	1	0.833	0.925	47.197	0.067	0.067	0.000	0.000	0.000	0.000
101	A	104	PRO	0	0.016	-0.009	45.185	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	105	PHE	0	0.075	0.031	42.928	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	106	GLU	-1	-0.723	-0.814	41.401	-0.082	-0.082	0.000	0.000	0.000	0.000
104	A	107	TRP	0	0.030	0.018	40.239	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	108	ASP	-1	-0.894	-0.964	38.936	-0.092	-0.092	0.000	0.000	0.000	0.000
106	A	109	GLU	-1	-0.884	-0.930	36.710	-0.111	-0.111	0.000	0.000	0.000	0.000
107	A	110	THR	0	0.013	-0.003	35.404	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	111	ILE	0	-0.015	-0.009	34.244	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	112	ALA	0	-0.023	-0.011	33.301	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	113	VAL	0	-0.001	-0.007	30.282	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	114	ASN	0	0.022	0.017	29.453	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.002	0.017	28.973	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	116	ARG	1	0.868	0.932	29.265	0.122	0.122	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.072	0.047	27.317	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	118	THR	0	-0.017	-0.014	24.847	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	119	PHE	0	-0.015	-0.015	24.334	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.026	-0.011	24.583	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	121	THR	0	0.002	-0.016	20.074	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.015	0.019	19.882	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	123	HIS	0	-0.014	-0.007	20.212	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	124	LEU	0	-0.019	-0.014	20.705	0.009	0.009	0.000	0.000	0.000	0.000
122	A	125	THR	0	-0.012	-0.023	15.748	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	126	VAL	0	0.020	0.009	15.702	-0.031	-0.031	0.000	0.000	0.000	0.000
124	A	127	PRO	0	-0.018	-0.009	16.479	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	128	TYR	0	0.038	0.027	13.003	0.029	0.029	0.000	0.000	0.000	0.000
126	A	129	LEU	0	0.035	0.024	11.700	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	130	LYS	1	0.762	0.865	12.117	0.200	0.200	0.000	0.000	0.000	0.000
128	A	131	GLN	0	-0.069	-0.030	12.359	0.004	0.004	0.000	0.000	0.000	0.000
129	A	132	ARG	1	0.771	0.879	3.476	1.203	1.606	0.011	-0.118	-0.296	-0.001
130	A	133	GLY	0	-0.018	0.000	8.503	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.002	-0.006	10.749	0.040	0.040	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.005	-0.003	10.129	-0.099	-0.099	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.071	-0.021	11.150	0.097	0.097	0.000	0.000	0.000	0.000
134	A	137	ILE	0	0.010	0.005	13.458	-0.032	-0.032	0.000	0.000	0.000	0.000
135	A	138	VAL	0	-0.023	-0.011	16.797	0.032	0.032	0.000	0.000	0.000	0.000
136	A	139	VAL	0	-0.007	-0.003	19.516	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	140	VAL	0	0.009	0.012	22.690	0.011	0.011	0.000	0.000	0.000	0.000
138	A	141	SER	0	0.000	-0.010	25.065	0.018	0.018	0.000	0.000	0.000	0.000
139	A	142	SER	0	0.020	-0.010	28.514	0.003	0.003	0.000	0.000	0.000	0.000
140	A	143	ILE	0	0.034	0.030	31.331	0.001	0.001	0.000	0.000	0.000	0.000
141	A	144	ASN	0	0.013	0.023	34.172	0.015	0.015	0.000	0.000	0.000	0.000
142	A	145	GLY	0	0.022	0.010	34.616	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	146	THR	0	-0.077	-0.052	31.492	0.001	0.001	0.000	0.000	0.000	0.000
144	A	147	ARG	1	0.819	0.900	33.172	0.140	0.140	0.000	0.000	0.000	0.000
145	A	148	THR	0	-0.032	-0.014	37.052	0.005	0.005	0.000	0.000	0.000	0.000
146	A	149	PHE	0	0.022	-0.002	38.587	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	150	THR	0	-0.001	-0.006	41.907	0.003	0.003	0.000	0.000	0.000	0.000
148	A	151	THR	0	-0.024	-0.019	39.247	0.004	0.004	0.000	0.000	0.000	0.000
149	A	152	PRO	0	0.023	0.020	42.369	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	153	GLY	0	0.108	0.057	44.386	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	154	ALA	0	0.005	0.012	39.621	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	155	THR	0	-0.018	-0.008	39.964	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.050	0.024	39.072	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	157	TYR	0	0.001	0.019	32.766	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	158	THR	0	0.014	-0.004	35.324	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	159	ALA	0	0.004	0.008	36.156	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	160	THR	0	-0.069	-0.043	32.606	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	161	LYS	1	0.851	0.944	28.929	0.179	0.179	0.000	0.000	0.000	0.000
159	A	162	ALA	0	0.045	0.029	31.451	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	163	ALA	0	-0.013	-0.010	32.396	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	164	GLN	0	0.018	0.004	26.782	0.001	0.001	0.000	0.000	0.000	0.000
162	A	165	VAL	0	0.013	0.002	27.409	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	166	ALA	0	0.002	0.009	28.294	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	167	ILE	0	-0.003	-0.008	25.405	0.000	0.000	0.000	0.000	0.000	0.000
165	A	168	VAL	0	0.005	0.010	23.190	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	169	GLN	0	-0.044	-0.027	24.260	0.001	0.001	0.000	0.000	0.000	0.000
167	A	170	GLN	0	-0.025	-0.010	26.507	0.004	0.004	0.000	0.000	0.000	0.000
168	A	171	LEU	0	0.014	-0.004	22.320	0.003	0.003	0.000	0.000	0.000	0.000
169	A	172	ALA	0	0.005	0.013	21.420	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.023	-0.004	22.072	0.000	0.000	0.000	0.000	0.000	0.000
171	A	174	GLU	-1	-0.836	-0.894	22.555	-0.173	-0.173	0.000	0.000	0.000	0.000
172	A	175	LEU	0	0.004	-0.007	18.478	0.007	0.007	0.000	0.000	0.000	0.000
173	A	176	GLY	0	0.083	0.054	18.227	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.790	0.883	18.374	0.147	0.147	0.000	0.000	0.000	0.000
175	A	178	HIS	0	-0.046	-0.029	16.183	0.033	0.033	0.000	0.000	0.000	0.000
176	A	179	HIS	0	0.031	0.020	12.966	-0.043	-0.043	0.000	0.000	0.000	0.000
177	A	180	ILE	0	-0.020	0.003	13.080	-0.079	-0.079	0.000	0.000	0.000	0.000
178	A	181	ARG	1	0.804	0.911	12.681	0.608	0.608	0.000	0.000	0.000	0.000
179	A	182	VAL	0	0.016	0.001	16.603	-0.035	-0.035	0.000	0.000	0.000	0.000
180	A	183	ASN	0	-0.022	-0.030	18.371	0.061	0.061	0.000	0.000	0.000	0.000
181	A	184	ALA	0	0.023	0.008	21.447	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	185	VAL	0	0.011	0.012	22.272	0.003	0.003	0.000	0.000	0.000	0.000
183	A	186	CYS	0	-0.034	-0.018	25.092	0.004	0.004	0.000	0.000	0.000	0.000
184	A	187	PRO	0	0.039	0.024	27.435	0.011	0.011	0.000	0.000	0.000	0.000
185	A	188	GLY	0	-0.004	-0.015	29.957	0.009	0.009	0.000	0.000	0.000	0.000
186	A	189	ALA	0	-0.023	-0.012	32.970	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	190	ILE	0	-0.025	-0.008	28.802	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	191	GLU	-1	-0.759	-0.833	30.301	-0.173	-0.173	0.000	0.000	0.000	0.000
189	A	192	THR	0	-0.044	-0.007	33.381	0.006	0.006	0.000	0.000	0.000	0.000
190	A	193	ASN	0	-0.066	-0.058	36.391	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	194	ILE	0	-0.045	-0.038	37.028	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	195	SER	0	0.017	-0.012	39.061	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.836	-0.889	38.871	-0.101	-0.101	0.000	0.000	0.000	0.000
194	A	197	ASN	0	-0.029	-0.025	38.726	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	198	THR	0	0.000	-0.003	40.443	0.004	0.004	0.000	0.000	0.000	0.000
196	A	199	LYS	1	0.814	0.901	39.200	0.105	0.105	0.000	0.000	0.000	0.000
197	A	200	LEU	0	-0.045	-0.001	42.785	0.001	0.001	0.000	0.000	0.000	0.000
198	A	201	ARG	1	0.732	0.817	44.475	0.078	0.078	0.000	0.000	0.000	0.000
199	A	202	HIS	0	0.005	-0.013	48.048	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	203	GLU	-1	-0.807	-0.900	46.324	-0.081	-0.081	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.963	-0.989	49.389	-0.058	-0.058	0.000	0.000	0.000	0.000
202	A	205	GLU	-1	-0.946	-0.955	52.583	-0.055	-0.055	0.000	0.000	0.000	0.000
203	A	206	THR	0	-0.086	-0.061	48.123	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	207	ALA	0	-0.030	-0.006	48.385	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	208	ILE	0	-0.012	-0.004	49.046	0.003	0.003	0.000	0.000	0.000	0.000
206	A	209	PRO	0	-0.009	-0.010	50.202	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	210	VAL	0	-0.033	-0.017	47.804	0.001	0.001	0.000	0.000	0.000	0.000
208	A	211	GLU	-1	-0.897	-0.940	50.292	-0.067	-0.067	0.000	0.000	0.000	0.000
209	A	212	TRP	0	-0.005	-0.015	45.757	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	213	PRO	0	-0.001	-0.011	48.470	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	214	LYS	1	0.889	0.942	46.824	0.066	0.066	0.000	0.000	0.000	0.000
212	A	215	GLY	0	0.077	0.059	44.134	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	216	GLN	0	0.060	0.018	39.960	0.002	0.002	0.000	0.000	0.000	0.000
214	A	217	VAL	0	-0.020	-0.005	36.236	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	218	PRO	0	0.003	-0.005	38.940	0.001	0.001	0.000	0.000	0.000	0.000
216	A	219	ILE	0	-0.056	-0.005	33.958	0.003	0.003	0.000	0.000	0.000	0.000
217	A	220	THR	0	-0.004	-0.020	34.769	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	221	ASP	-1	-0.924	-0.951	37.786	-0.086	-0.086	0.000	0.000	0.000	0.000
219	A	222	GLY	0	-0.057	-0.034	40.538	0.004	0.004	0.000	0.000	0.000	0.000
220	A	223	GLN	0	-0.012	0.002	37.909	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	224	PRO	0	0.012	0.031	35.138	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	225	GLY	0	0.021	0.004	31.915	0.000	0.000	0.000	0.000	0.000	0.000
223	A	226	ARG	1	0.789	0.865	28.269	0.164	0.164	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.010	-0.039	26.094	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	228	GLU	-1	-0.871	-0.960	23.923	-0.253	-0.253	0.000	0.000	0.000	0.000
226	A	229	ASP	-1	-0.851	-0.910	23.609	-0.215	-0.215	0.000	0.000	0.000	0.000
227	A	230	VAL	0	-0.036	-0.033	23.828	-0.015	-0.015	0.000	0.000	0.000	0.000
228	A	231	ALA	0	0.009	0.027	20.583	-0.025	-0.025	0.000	0.000	0.000	0.000
229	A	232	GLU	-1	-0.818	-0.898	19.287	-0.455	-0.455	0.000	0.000	0.000	0.000
230	A	233	LEU	0	-0.035	-0.005	19.474	-0.028	-0.028	0.000	0.000	0.000	0.000
231	A	234	ILE	0	0.003	-0.007	17.295	-0.021	-0.021	0.000	0.000	0.000	0.000
232	A	235	ARG	1	0.809	0.869	14.549	0.476	0.476	0.000	0.000	0.000	0.000
233	A	236	PHE	0	-0.036	-0.019	14.772	-0.080	-0.080	0.000	0.000	0.000	0.000
234	A	237	LEU	0	0.018	0.010	15.539	-0.045	-0.045	0.000	0.000	0.000	0.000
235	A	238	VAL	0	0.006	0.005	12.600	0.002	0.002	0.000	0.000	0.000	0.000
236	A	239	SER	0	-0.026	-0.010	10.896	-0.116	-0.116	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.768	-0.883	9.208	-0.405	-0.405	0.000	0.000	0.000	0.000
238	A	241	ARG	1	0.773	0.863	11.274	0.776	0.776	0.000	0.000	0.000	0.000
239	A	242	ALA	0	0.000	0.012	14.416	0.080	0.080	0.000	0.000	0.000	0.000
240	A	243	ARG	1	0.845	0.903	13.014	0.358	0.358	0.000	0.000	0.000	0.000
241	A	244	HIS	0	-0.010	-0.006	14.872	0.010	0.010	0.000	0.000	0.000	0.000
242	A	245	VAL	0	-0.037	-0.005	17.982	0.031	0.031	0.000	0.000	0.000	0.000
243	A	246	THR	0	0.044	0.023	18.342	-0.054	-0.054	0.000	0.000	0.000	0.000
244	A	247	GLY	0	0.033	0.014	20.492	0.025	0.025	0.000	0.000	0.000	0.000
245	A	248	SER	0	-0.021	-0.011	23.006	0.025	0.025	0.000	0.000	0.000	0.000
246	A	249	PRO	0	0.009	0.005	24.065	-0.021	-0.021	0.000	0.000	0.000	0.000
247	A	250	VAL	0	0.002	0.010	23.400	0.005	0.005	0.000	0.000	0.000	0.000
248	A	251	TRP	0	-0.032	-0.026	26.460	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	252	ILE	0	0.001	0.005	26.056	0.000	0.000	0.000	0.000	0.000	0.000
250	A	253	ASP	-1	-0.733	-0.870	29.339	-0.139	-0.139	0.000	0.000	0.000	0.000
251	A	254	GLY	0	0.059	0.030	32.615	0.008	0.008	0.000	0.000	0.000	0.000
252	A	255	GLY	0	0.004	-0.002	34.484	0.008	0.008	0.000	0.000	0.000	0.000
253	A	256	GLN	0	0.027	0.004	36.632	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	257	GLY	0	0.017	-0.002	36.420	0.005	0.005	0.000	0.000	0.000	0.000
255	A	258	LEU	0	-0.072	-0.040	36.862	0.005	0.005	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.037	0.006	39.701	0.006	0.006	0.000	0.000	0.000	0.000
257	A	260	ARG	1	0.891	0.969	40.234	0.098	0.098	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PRO)