FMO DATABASE

FMODB ID: NNGVQ

Calculation Name: 1VF8-A-Xray372

Preferred Name: Chitinase-3-like protein 3

Target Type: SINGLE PROTEIN

Ligand Name:
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ligand 3-letter code:
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PDB ID: 1VF8

Chain ID: A

ChEMBL ID: CHEMBL1795141

UniProt ID: O35744

Base Structure: X-ray

Registration Date: 2023-09-23

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	370
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6481450.933011
FMO2-HF: Nuclear repulsion	6334474.918846
FMO2-HF: Total energy	-146976.014165
FMO2-MP2: Total energy	-147406.199234

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:1:TYR)

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

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.
-33.89	-14.46	11.801	-10.24	-20.993	-0.046

Interaction energy analysis for fragmet #1(A:1:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / q_NPA : -0.026

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	3	LEU	0	0.044	0.012	3.466	-1.281	0.612	0.015	-0.877	-1.031	0.001
4	A	4	MET	0	-0.031	-0.004	5.912	0.497	0.497	0.000	0.000	0.000	0.000
5	A	5	CYS	0	-0.007	-0.004	8.996	-0.115	-0.115	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.009	0.007	12.331	0.040	0.040	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.003	-0.038	15.663	0.018	0.018	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.019	-0.030	18.905	0.017	0.017	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.033	0.025	22.009	0.010	0.010	0.000	0.000	0.000	0.000
10	A	10	TRP	0	0.059	0.029	23.348	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.008	0.017	23.633	0.012	0.012	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.789	0.863	25.720	0.187	0.187	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.915	-0.948	28.073	-0.134	-0.134	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.870	0.957	23.496	0.221	0.221	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.002	-0.005	30.674	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.017	-0.012	31.131	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.919	-0.962	30.358	-0.124	-0.124	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.008	0.006	27.419	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.149	-0.054	26.628	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.055	0.024	19.395	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.922	0.988	24.964	0.153	0.153	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.065	0.032	21.522	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.015	-0.002	21.193	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.075	-0.032	22.750	0.008	0.008	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.001	0.012	16.386	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.882	-0.935	15.778	-0.387	-0.387	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.006	-0.001	15.269	-0.072	-0.072	0.000	0.000	0.000	0.000
28	A	373	CYS	0	-0.089	-0.033	12.695	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.068	-0.015	11.510	-0.118	-0.118	0.000	0.000	0.000	0.000
30	A	31	THR	0	0.026	-0.008	5.240	-0.191	-0.191	0.000	0.000	0.000	0.000
31	A	32	HIS	0	-0.004	0.015	7.447	0.038	0.038	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.013	0.022	11.140	-0.063	-0.063	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.027	-0.020	12.300	0.053	0.053	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.010	-0.037	16.003	0.010	0.010	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.050	-0.049	19.585	0.013	0.013	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.021	-0.009	20.866	0.026	0.026	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.004	0.046	23.826	0.009	0.009	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.002	-0.033	26.036	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	40	MET	0	-0.071	-0.046	28.840	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	GLN	0	0.028	0.012	31.146	0.000	0.000	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.025	-0.008	34.724	0.003	0.003	0.000	0.000	0.000	0.000
42	A	43	ASN	0	-0.006	-0.018	32.974	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.915	-0.948	31.292	-0.086	-0.086	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.025	-0.007	24.570	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.002	-0.002	28.960	0.009	0.009	0.000	0.000	0.000	0.000
46	A	47	TYR	0	0.007	0.016	28.766	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.112	-0.068	28.021	0.005	0.005	0.000	0.000	0.000	0.000
48	A	49	HIS	0	0.018	-0.001	30.575	0.015	0.015	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.868	-0.933	31.475	-0.098	-0.098	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.032	-0.025	31.029	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.735	-0.864	27.610	-0.169	-0.169	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.000	0.002	27.712	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.863	0.934	28.773	0.115	0.115	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.757	-0.842	25.077	-0.196	-0.196	0.000	0.000	0.000	0.000
55	A	56	TYR	0	-0.041	-0.027	23.956	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.934	-0.954	23.934	-0.137	-0.137	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.037	-0.020	25.006	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.020	-0.017	18.427	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	60	ASN	0	0.017	0.003	20.097	-0.052	-0.052	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.065	0.050	20.863	0.004	0.004	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.055	-0.024	18.269	0.006	0.006	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.808	0.895	16.415	0.202	0.202	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.933	-0.950	18.217	-0.119	-0.119	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.821	0.902	19.197	0.173	0.173	0.000	0.000	0.000	0.000
65	A	66	ASN	0	0.022	0.005	11.453	0.062	0.062	0.000	0.000	0.000	0.000
66	A	67	THR	0	0.027	0.015	15.349	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.889	-0.954	10.456	-0.148	-0.148	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.070	-0.015	11.456	-0.051	-0.051	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.902	0.966	11.551	0.261	0.261	0.000	0.000	0.000	0.000
70	A	71	THR	0	0.001	-0.026	13.669	-0.087	-0.087	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.064	-0.027	12.521	0.044	0.044	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.012	0.024	16.780	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.013	0.006	18.444	0.003	0.003	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.003	0.003	20.214	0.025	0.025	0.000	0.000	0.000	0.000
75	A	76	GLY	0	-0.010	-0.014	22.866	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.080	0.046	22.781	0.003	0.003	0.000	0.000	0.000	0.000
77	A	78	TRP	0	-0.030	-0.026	23.761	0.020	0.020	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.972	0.963	25.826	0.175	0.175	0.000	0.000	0.000	0.000
79	A	80	PHE	0	0.007	0.036	27.257	0.012	0.012	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.001	0.009	28.029	0.012	0.012	0.000	0.000	0.000	0.000
81	A	82	PRO	0	-0.014	-0.019	28.853	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.017	0.007	30.054	0.004	0.004	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.055	0.022	30.792	0.007	0.007	0.000	0.000	0.000	0.000
84	A	85	PHE	0	0.035	0.022	24.870	0.005	0.005	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.029	-0.027	29.860	0.005	0.005	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.011	-0.005	32.418	0.007	0.007	0.000	0.000	0.000	0.000
87	A	88	MET	0	0.021	0.050	27.189	0.009	0.009	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.017	-0.019	28.236	0.006	0.006	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.123	-0.063	31.407	0.008	0.008	0.000	0.000	0.000	0.000
90	A	91	THR	0	0.004	0.003	34.838	0.005	0.005	0.000	0.000	0.000	0.000
91	A	92	PRO	0	0.045	0.006	33.929	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	93	GLN	0	0.001	0.010	34.227	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.018	-0.006	34.220	0.004	0.004	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.849	0.910	29.281	0.083	0.083	0.000	0.000	0.000	0.000
95	A	96	GLN	0	-0.006	0.003	30.158	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.008	0.001	31.729	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	PHE	0	0.057	0.022	25.147	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.010	-0.015	26.108	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	100	GLN	0	0.005	0.001	27.406	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.024	-0.006	29.436	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.023	0.000	23.235	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.016	0.019	24.770	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.944	0.970	26.049	0.072	0.072	0.000	0.000	0.000	0.000
104	A	105	PHE	0	0.006	-0.005	25.667	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.000	-0.005	20.597	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.884	0.949	20.856	0.067	0.067	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.066	-0.012	25.466	0.008	0.008	0.000	0.000	0.000	0.000
108	A	109	TYR	0	-0.029	-0.035	25.627	0.005	0.005	0.000	0.000	0.000	0.000
109	A	110	ASN	0	0.016	0.022	21.976	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.017	0.020	19.226	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.830	-0.912	15.811	-0.192	-0.192	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.030	-0.004	16.594	0.027	0.027	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.018	0.001	17.612	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	115	ASN	0	-0.032	-0.014	15.604	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.017	-0.021	17.600	0.023	0.023	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.728	-0.860	18.993	-0.358	-0.358	0.000	0.000	0.000	0.000
117	A	118	TRP	0	0.061	0.036	20.933	0.021	0.021	0.000	0.000	0.000	0.000
118	A	119	GLN	0	-0.091	-0.038	21.169	0.017	0.017	0.000	0.000	0.000	0.000
119	A	120	TYR	0	0.176	-0.012	21.773	0.017	0.017	0.000	0.000	0.000	0.000
120	A	121	PRO	0	-0.112	0.019	24.404	0.013	0.013	0.000	0.000	0.000	0.000
121	A	122	GLY	0	-0.021	-0.018	26.957	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.003	-0.004	27.592	0.003	0.003	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.862	0.928	27.795	0.174	0.174	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.032	0.020	31.829	0.003	0.003	0.000	0.000	0.000	0.000
125	A	126	SER	0	-0.079	-0.033	30.536	0.005	0.005	0.000	0.000	0.000	0.000
126	A	127	PRO	0	0.002	-0.003	32.551	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	PRO	0	0.099	0.024	32.051	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.932	0.972	31.551	0.084	0.084	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.727	-0.850	29.595	-0.121	-0.121	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.874	0.968	25.392	0.158	0.158	0.000	0.000	0.000	0.000
131	A	132	HIS	0	-0.064	-0.044	26.890	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.012	-0.015	28.313	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.056	0.036	20.755	0.008	0.008	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.015	-0.008	23.785	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.058	-0.024	24.711	0.006	0.006	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.026	0.012	24.878	0.007	0.007	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.002	0.005	19.791	0.005	0.005	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.935	0.975	22.137	0.086	0.086	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.838	-0.915	23.798	-0.067	-0.067	0.000	0.000	0.000	0.000
140	A	141	MET	0	-0.007	0.014	21.811	0.011	0.011	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.829	0.908	15.893	0.021	0.021	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.861	0.912	21.462	0.043	0.043	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.021	0.012	24.554	0.010	0.010	0.000	0.000	0.000	0.000
144	A	145	PHE	0	-0.017	-0.025	19.196	0.003	0.003	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.885	-0.941	20.760	0.019	0.019	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.857	-0.917	22.841	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.751	-0.871	24.159	-0.045	-0.045	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.047	-0.040	21.844	0.010	0.010	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.014	-0.016	23.832	0.009	0.009	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.969	-0.967	26.209	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.763	0.871	26.602	0.044	0.044	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.935	-0.943	25.566	0.041	0.041	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.056	-0.016	22.710	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	PRO	0	-0.028	-0.017	17.399	0.006	0.006	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.826	0.887	14.798	-0.033	-0.033	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.021	0.010	17.285	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.005	-0.015	11.928	0.013	0.013	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.018	-0.007	15.180	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	160	THR	0	-0.033	0.003	12.117	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	161	SER	0	-0.012	-0.030	14.784	0.063	0.063	0.000	0.000	0.000	0.000
161	A	162	THR	0	0.018	0.029	15.174	-0.053	-0.053	0.000	0.000	0.000	0.000
162	A	163	GLY	0	-0.002	-0.012	16.135	0.048	0.048	0.000	0.000	0.000	0.000
163	A	164	ALA	0	-0.008	-0.005	17.050	-0.023	-0.023	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.091	0.045	18.060	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	166	ILE	0	0.039	0.022	18.892	0.015	0.015	0.000	0.000	0.000	0.000
166	A	167	ILE	0	0.095	0.033	20.524	0.005	0.005	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.832	-0.914	23.162	-0.155	-0.155	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.007	0.000	23.705	0.011	0.011	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.004	0.019	18.847	0.007	0.007	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.832	0.906	22.432	0.195	0.195	0.000	0.000	0.000	0.000
171	A	172	SER	0	-0.038	-0.023	25.275	0.011	0.011	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.059	0.038	25.140	0.013	0.013	0.000	0.000	0.000	0.000
173	A	174	TYR	0	0.020	0.003	19.992	0.004	0.004	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.900	0.953	22.730	0.123	0.123	0.000	0.000	0.000	0.000
175	A	176	ILE	0	0.032	0.011	17.183	0.013	0.013	0.000	0.000	0.000	0.000
176	A	177	PRO	0	0.038	0.030	18.645	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.923	-0.973	19.781	-0.088	-0.088	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.010	-0.005	18.540	0.011	0.011	0.000	0.000	0.000	0.000
179	A	180	SER	0	0.056	0.031	14.837	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	181	GLN	0	-0.052	-0.018	15.656	0.046	0.046	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.012	-0.012	17.725	0.037	0.037	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.007	0.021	14.730	0.019	0.019	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.798	-0.869	11.446	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	185	TYR	0	-0.004	-0.017	6.071	-0.130	-0.130	0.000	0.000	0.000	0.000
185	A	186	ILE	0	-0.007	-0.006	10.826	0.096	0.096	0.000	0.000	0.000	0.000
186	A	187	GLN	0	0.054	0.014	10.998	-0.073	-0.073	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.007	-0.012	11.527	0.122	0.122	0.000	0.000	0.000	0.000
188	A	189	MET	0	-0.033	-0.007	13.506	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.038	-0.017	13.480	0.028	0.028	0.000	0.000	0.000	0.000
190	A	191	TYR	0	0.018	0.004	14.500	-0.031	-0.031	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.816	-0.878	18.292	-0.263	-0.263	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.096	-0.034	18.079	0.009	0.009	0.000	0.000	0.000	0.000
193	A	194	HIS	1	0.894	0.959	22.486	0.185	0.185	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.842	-0.906	25.515	-0.162	-0.162	0.000	0.000	0.000	0.000
195	A	196	PRO	0	0.068	0.012	28.083	0.007	0.007	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.817	0.917	30.174	0.155	0.155	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.886	-0.944	29.057	-0.143	-0.143	0.000	0.000	0.000	0.000
198	A	199	GLY	0	-0.014	-0.003	32.650	0.006	0.006	0.000	0.000	0.000	0.000
199	A	200	TYR	0	-0.099	-0.057	32.654	0.011	0.011	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.011	0.012	30.150	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	202	GLY	0	0.008	-0.005	27.414	0.003	0.003	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.822	-0.936	21.995	-0.153	-0.153	0.000	0.000	0.000	0.000
203	A	204	ASN	0	0.022	0.021	19.821	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.031	-0.044	15.886	-0.024	-0.024	0.000	0.000	0.000	0.000
205	A	206	PRO	0	0.035	0.049	17.348	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	207	LEU	0	0.052	0.019	12.584	-0.042	-0.042	0.000	0.000	0.000	0.000
207	A	208	TYR	0	-0.003	-0.001	14.053	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.888	0.944	18.594	0.126	0.126	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.081	0.044	22.071	0.019	0.019	0.000	0.000	0.000	0.000
210	A	211	PRO	0	-0.049	-0.027	25.165	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	212	TYR	0	-0.005	-0.015	27.836	0.006	0.006	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.865	-0.902	24.892	-0.146	-0.146	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.005	-0.015	28.116	0.004	0.004	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.002	-0.012	29.792	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.914	0.923	27.108	0.133	0.133	0.000	0.000	0.000	0.000
216	A	217	SER	0	0.027	0.016	25.726	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.062	-0.022	24.747	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.893	-0.953	21.600	-0.206	-0.206	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.110	-0.044	20.691	-0.030	-0.030	0.000	0.000	0.000	0.000
220	A	221	ASN	0	0.006	0.008	17.962	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	222	VAL	0	0.040	0.009	12.026	-0.029	-0.029	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.880	-0.937	13.481	-0.433	-0.433	0.000	0.000	0.000	0.000
223	A	224	SER	0	0.011	0.005	14.538	-0.022	-0.022	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.029	-0.003	15.370	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	226	ILE	0	0.000	-0.005	9.865	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	227	SER	0	0.039	0.021	13.245	-0.035	-0.035	0.000	0.000	0.000	0.000
227	A	228	TYR	0	0.022	0.038	14.870	0.061	0.061	0.000	0.000	0.000	0.000
228	A	229	TRP	0	-0.045	-0.044	14.109	0.040	0.040	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.935	0.975	8.492	1.216	1.216	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.879	-0.923	14.177	-0.269	-0.269	0.000	0.000	0.000	0.000
231	A	232	HIS	1	0.727	0.854	17.543	0.298	0.298	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.001	-0.010	17.250	0.031	0.031	0.000	0.000	0.000	0.000
233	A	234	ALA	0	-0.041	-0.010	13.506	0.037	0.037	0.000	0.000	0.000	0.000
234	A	235	ALA	0	-0.002	-0.003	11.588	-0.040	-0.040	0.000	0.000	0.000	0.000
235	A	236	SER	0	0.037	-0.018	6.638	0.091	0.091	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.870	-0.939	5.933	-0.984	-0.984	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.809	0.907	6.434	0.286	0.286	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.050	-0.013	8.180	0.076	0.076	0.000	0.000	0.000	0.000
239	A	240	ILE	0	-0.020	-0.001	5.861	-0.500	-0.500	0.000	0.000	0.000	0.000
240	A	241	VAL	0	0.039	0.007	7.271	0.285	0.285	0.000	0.000	0.000	0.000
241	A	242	GLY	0	0.013	0.017	9.185	-0.051	-0.051	0.000	0.000	0.000	0.000
242	A	243	PHE	0	-0.023	-0.020	8.095	0.059	0.059	0.000	0.000	0.000	0.000
243	A	244	PRO	0	-0.016	-0.001	12.335	-0.019	-0.019	0.000	0.000	0.000	0.000
244	A	245	ALA	0	0.003	-0.002	15.947	0.023	0.023	0.000	0.000	0.000	0.000
245	A	246	TYR	0	-0.038	-0.056	17.337	0.014	0.014	0.000	0.000	0.000	0.000
246	A	247	GLY	0	0.010	0.005	20.259	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	248	HIS	1	0.725	0.837	22.974	0.203	0.203	0.000	0.000	0.000	0.000
248	A	249	THR	0	0.045	0.028	26.019	0.006	0.006	0.000	0.000	0.000	0.000
249	A	250	PHE	0	0.026	-0.001	27.615	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	251	ILE	0	0.000	0.015	32.520	0.004	0.004	0.000	0.000	0.000	0.000
251	A	252	LEU	0	-0.010	-0.022	34.334	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	253	SER	0	-0.054	-0.036	37.308	0.003	0.003	0.000	0.000	0.000	0.000
253	A	254	ASP	-1	-0.872	-0.945	39.811	-0.048	-0.048	0.000	0.000	0.000	0.000
254	A	255	PRO	0	0.006	-0.001	39.175	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	256	SER	0	-0.028	-0.007	39.393	0.002	0.002	0.000	0.000	0.000	0.000
256	A	257	LYS	1	0.844	0.923	38.184	0.056	0.056	0.000	0.000	0.000	0.000
257	A	258	THR	0	0.053	0.019	34.213	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	259	GLY	0	0.034	0.038	32.017	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	260	ILE	0	0.007	0.002	26.672	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	261	GLY	0	0.007	0.008	30.188	0.005	0.005	0.000	0.000	0.000	0.000
261	A	262	ALA	0	-0.040	-0.003	32.303	0.006	0.006	0.000	0.000	0.000	0.000
262	A	263	PRO	0	-0.001	-0.002	34.732	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	264	THR	0	-0.066	-0.042	33.268	0.000	0.000	0.000	0.000	0.000	0.000
264	A	265	ILE	0	-0.032	-0.011	36.676	0.002	0.002	0.000	0.000	0.000	0.000
265	A	266	SER	0	-0.028	-0.025	36.469	0.002	0.002	0.000	0.000	0.000	0.000
266	A	267	THR	0	0.005	-0.002	31.461	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	GLY	0	0.012	0.017	32.316	0.007	0.007	0.000	0.000	0.000	0.000
268	A	269	PRO	0	-0.012	-0.014	33.623	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	270	PRO	0	-0.002	0.005	32.068	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	271	GLY	0	0.067	0.041	30.373	0.006	0.006	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.878	0.942	31.436	0.103	0.103	0.000	0.000	0.000	0.000
272	A	273	TYR	0	0.006	-0.024	28.675	0.006	0.006	0.000	0.000	0.000	0.000
273	A	274	THR	0	-0.021	-0.033	26.537	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-1.007	-0.974	28.502	-0.122	-0.122	0.000	0.000	0.000	0.000
275	A	276	GLU	-1	-0.909	-0.958	26.989	-0.187	-0.187	0.000	0.000	0.000	0.000
276	A	277	SER	0	-0.054	-0.017	30.141	0.000	0.000	0.000	0.000	0.000	0.000
277	A	278	GLY	0	0.025	0.007	30.099	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	279	LEU	0	-0.058	0.001	23.471	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	280	LEU	0	0.036	0.024	25.472	0.011	0.011	0.000	0.000	0.000	0.000
280	A	281	ALA	0	0.026	0.002	22.787	-0.017	-0.017	0.000	0.000	0.000	0.000
281	A	282	TYR	0	0.033	-0.015	19.783	0.022	0.022	0.000	0.000	0.000	0.000
282	A	283	TYR	0	0.006	-0.012	21.890	0.025	0.025	0.000	0.000	0.000	0.000
283	A	284	GLU	-1	-0.779	-0.896	24.174	-0.140	-0.140	0.000	0.000	0.000	0.000
284	A	285	VAL	0	0.000	0.004	24.119	0.013	0.013	0.000	0.000	0.000	0.000
285	A	286	CYS	0	-0.070	-0.033	22.894	0.015	0.015	0.000	0.000	0.000	0.000
286	A	287	THR	0	0.000	0.015	26.511	0.011	0.011	0.000	0.000	0.000	0.000
287	A	288	PHE	0	0.002	0.005	29.115	0.009	0.009	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.017	-0.018	25.584	0.007	0.007	0.000	0.000	0.000	0.000
289	A	290	ASN	0	-0.075	-0.038	29.289	0.014	0.014	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.986	-0.991	31.822	-0.076	-0.076	0.000	0.000	0.000	0.000
291	A	292	GLY	0	-0.036	-0.026	33.779	0.003	0.003	0.000	0.000	0.000	0.000
292	A	293	ALA	0	-0.062	-0.025	31.152	0.004	0.004	0.000	0.000	0.000	0.000
293	A	294	THR	0	-0.076	-0.033	32.146	0.004	0.004	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.914	-0.958	25.139	-0.075	-0.075	0.000	0.000	0.000	0.000
295	A	296	VAL	0	-0.042	-0.024	27.979	0.010	0.010	0.000	0.000	0.000	0.000
296	A	297	TRP	0	-0.055	-0.034	18.572	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	298	ASP	-1	-0.831	-0.937	24.125	-0.079	-0.079	0.000	0.000	0.000	0.000
298	A	299	ALA	0	-0.022	-0.026	22.135	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	300	PRO	0	-0.041	-0.015	21.274	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	301	GLN	0	-0.001	-0.003	20.356	-0.024	-0.024	0.000	0.000	0.000	0.000
301	A	302	GLU	-1	-0.890	-0.956	17.091	-0.037	-0.037	0.000	0.000	0.000	0.000
302	A	303	VAL	0	-0.025	-0.016	18.160	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	304	PRO	0	-0.076	-0.021	20.172	0.017	0.017	0.000	0.000	0.000	0.000
304	A	305	TYR	0	0.073	0.032	23.170	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	306	ALA	0	-0.004	-0.003	26.193	0.010	0.010	0.000	0.000	0.000	0.000
306	A	307	TYR	0	-0.004	-0.011	29.117	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	308	GLN	0	0.038	0.042	32.666	0.007	0.007	0.000	0.000	0.000	0.000
308	A	309	GLY	0	0.009	0.024	35.698	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	310	ASN	0	-0.045	-0.029	37.957	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	311	GLU	-1	-0.860	-0.915	32.421	-0.107	-0.107	0.000	0.000	0.000	0.000
311	A	312	TRP	0	-0.025	-0.022	27.094	0.000	0.000	0.000	0.000	0.000	0.000
312	A	313	VAL	0	0.028	-0.004	25.735	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	314	GLY	0	0.054	0.042	25.022	0.008	0.008	0.000	0.000	0.000	0.000
314	A	315	TYR	0	-0.035	-0.044	21.494	-0.014	-0.014	0.000	0.000	0.000	0.000
315	A	316	ASP	-1	-0.723	-0.823	16.203	-0.252	-0.252	0.000	0.000	0.000	0.000
316	A	317	ASN	0	0.071	0.021	18.010	0.000	0.000	0.000	0.000	0.000	0.000
317	A	318	VAL	0	0.050	0.018	15.551	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	319	ARG	1	0.897	0.968	15.300	0.027	0.027	0.000	0.000	0.000	0.000
319	A	320	SER	0	0.030	0.004	15.850	0.045	0.045	0.000	0.000	0.000	0.000
320	A	321	PHE	0	0.030	0.007	11.854	-0.013	-0.013	0.000	0.000	0.000	0.000
321	A	322	LYS	1	0.930	0.965	11.083	-0.205	-0.205	0.000	0.000	0.000	0.000
322	A	323	LEU	0	-0.036	-0.016	11.093	0.170	0.170	0.000	0.000	0.000	0.000
323	A	324	LYS	1	0.849	0.914	11.016	0.341	0.341	0.000	0.000	0.000	0.000
324	A	325	ALA	0	0.024	0.012	7.377	-0.107	-0.107	0.000	0.000	0.000	0.000
325	A	326	GLN	0	-0.098	-0.056	6.553	0.763	0.763	0.000	0.000	0.000	0.000
326	A	327	TRP	0	0.039	0.023	6.856	-0.040	-0.040	0.000	0.000	0.000	0.000
327	A	328	LEU	0	-0.014	-0.002	3.065	-1.342	-0.301	0.256	-0.320	-0.977	0.002
328	A	329	LYS	1	0.833	0.909	2.495	-9.056	-6.397	4.925	-1.938	-5.647	0.017
329	A	330	ASP	-1	-0.859	-0.911	3.287	-3.246	-2.580	0.015	-0.057	-0.623	-0.003
330	A	331	ASN	0	-0.114	-0.062	5.937	-0.081	-0.081	0.000	0.000	0.000	0.000
331	A	332	ASN	0	-0.055	-0.026	3.555	-0.499	-0.238	0.005	-0.057	-0.209	0.000
332	A	333	LEU	0	-0.020	0.018	3.642	0.887	1.395	0.005	-0.131	-0.383	-0.001
333	A	334	GLY	0	0.061	0.031	2.671	-7.105	-3.888	0.968	-1.677	-2.508	-0.022
334	A	335	GLY	0	-0.023	-0.020	2.502	-4.152	-1.368	2.282	-2.348	-2.719	-0.017
335	A	336	ALA	0	-0.021	0.008	3.281	1.050	0.971	0.028	0.342	-0.291	0.000
336	A	337	VAL	0	-0.020	-0.008	6.155	-0.197	-0.197	0.000	0.000	0.000	0.000
337	A	338	VAL	0	0.017	0.014	9.352	0.127	0.127	0.000	0.000	0.000	0.000
338	A	339	TRP	0	-0.027	-0.004	12.006	0.010	0.010	0.000	0.000	0.000	0.000
339	A	340	PRO	0	0.052	0.018	15.419	0.020	0.020	0.000	0.000	0.000	0.000
340	A	341	LEU	0	0.057	0.001	13.991	0.017	0.017	0.000	0.000	0.000	0.000
341	A	342	ASP	-1	-0.839	-0.918	16.504	-0.271	-0.271	0.000	0.000	0.000	0.000
342	A	343	MET	0	-0.047	0.011	19.272	0.028	0.028	0.000	0.000	0.000	0.000
343	A	344	ASP	-1	-0.676	-0.842	15.801	-0.341	-0.341	0.000	0.000	0.000	0.000
344	A	345	ASP	-1	-0.793	-0.912	18.775	-0.156	-0.156	0.000	0.000	0.000	0.000
345	A	346	PHE	0	-0.029	-0.029	19.837	0.001	0.001	0.000	0.000	0.000	0.000
346	A	347	SER	0	0.004	0.007	20.842	0.002	0.002	0.000	0.000	0.000	0.000
347	A	348	GLY	0	-0.021	0.004	22.949	0.012	0.012	0.000	0.000	0.000	0.000
348	A	349	SER	0	-0.045	-0.042	23.682	0.014	0.014	0.000	0.000	0.000	0.000
349	A	350	PHE	0	-0.023	0.000	25.522	0.011	0.011	0.000	0.000	0.000	0.000
350	A	352	HIS	0	0.003	0.019	24.984	0.009	0.009	0.000	0.000	0.000	0.000
351	A	353	GLN	0	-0.003	0.010	20.194	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	354	ARG	1	0.904	0.944	19.743	0.124	0.124	0.000	0.000	0.000	0.000
353	A	355	HIS	0	0.063	0.027	19.382	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	356	PHE	0	-0.006	0.002	15.324	-0.026	-0.026	0.000	0.000	0.000	0.000
355	A	357	PRO	0	0.008	0.030	15.370	-0.039	-0.039	0.000	0.000	0.000	0.000
356	A	358	LEU	0	0.010	0.023	14.434	0.010	0.010	0.000	0.000	0.000	0.000
357	A	359	THR	0	0.014	-0.032	10.874	-0.040	-0.040	0.000	0.000	0.000	0.000
358	A	360	SER	0	-0.037	-0.029	10.448	-0.137	-0.137	0.000	0.000	0.000	0.000
359	A	361	THR	0	-0.069	-0.033	11.164	0.021	0.021	0.000	0.000	0.000	0.000
360	A	362	LEU	0	-0.018	-0.002	7.117	0.099	0.099	0.000	0.000	0.000	0.000
361	A	363	LYS	1	0.945	0.983	6.333	0.480	0.480	0.000	0.000	0.000	0.000
362	A	364	GLY	0	-0.043	-0.012	7.034	-0.248	-0.248	0.000	0.000	0.000	0.000
363	A	365	ASP	-1	-0.854	-0.936	7.079	0.327	0.327	0.000	0.000	0.000	0.000
364	A	366	LEU	0	-0.048	-0.021	2.278	-1.121	1.290	1.592	-0.974	-3.028	0.007
365	A	367	ASN	0	-0.064	-0.029	2.487	-7.967	-4.454	1.646	-2.086	-3.074	-0.029
366	A	368	ILE	0	0.008	0.021	3.045	-0.828	-0.272	0.064	-0.117	-0.503	-0.001
367	A	369	HIS	0	-0.050	-0.053	5.954	0.636	0.636	0.000	0.000	0.000	0.000
368	A	370	SER	0	-0.014	0.005	8.689	0.143	0.143	0.000	0.000	0.000	0.000
369	A	371	ALA	0	0.045	0.013	9.930	0.054	0.054	0.000	0.000	0.000	0.000
370	A	372	SER	0	-0.047	-0.012	12.837	0.037	0.037	0.000	0.000	0.000	0.000

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