FMO DATABASE

FMODB ID: 3JV3L

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	OptAll
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	-6492970.352712
FMO2-HF: Nuclear repulsion	6345992.404012
FMO2-HF: Total energy	-146977.9487
FMO2-MP2: Total energy	-147407.9829

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.
-31.843	-13.29	10.136	-9.463	-19.223	-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 : -0.048 / q_NPA : -0.023

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	0.020	0.012	3.759	-1.929	-0.222	-0.007	-0.811	-0.888	0.003
4	A	4	MET	0	-0.026	0.004	6.191	0.429	0.429	0.000	0.000	0.000	0.000
5	A	5	CYS	0	-0.013	-0.008	9.420	-0.147	-0.147	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.006	-0.005	12.827	0.050	0.050	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.026	-0.032	16.148	0.001	0.001	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.007	-0.033	19.460	0.016	0.016	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.006	0.023	22.625	0.006	0.006	0.000	0.000	0.000	0.000
10	A	10	TRP	0	0.053	0.030	23.979	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.019	-0.010	23.915	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.773	0.867	26.019	0.113	0.113	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.893	-0.952	28.472	-0.092	-0.092	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.843	0.942	23.478	0.171	0.171	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.018	0.000	30.981	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.001	-0.019	31.638	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.889	-0.937	30.757	-0.092	-0.092	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.039	0.032	27.696	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.148	-0.058	27.217	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.033	0.004	19.900	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.925	0.978	24.503	0.101	0.101	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.056	0.037	21.729	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.029	0.004	21.346	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.075	-0.036	23.040	0.013	0.013	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.003	0.009	16.408	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.803	-0.898	15.106	-0.271	-0.271	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.016	0.014	15.566	-0.047	-0.047	0.000	0.000	0.000	0.000
28	A	373	CYS	0	-0.059	-0.014	13.321	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.060	-0.019	11.609	-0.088	-0.088	0.000	0.000	0.000	0.000
30	A	31	THR	0	0.028	0.004	5.618	-0.134	-0.134	0.000	0.000	0.000	0.000
31	A	32	HIS	0	0.004	0.008	7.996	0.005	0.005	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.023	0.021	11.452	-0.089	-0.089	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.033	-0.025	12.466	0.056	0.056	0.000	0.000	0.000	0.000
34	A	35	TYR	0	0.015	-0.030	16.434	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.000	-0.012	19.617	0.009	0.009	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.052	-0.031	21.103	0.007	0.007	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.034	0.030	24.129	0.010	0.010	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.001	-0.013	26.155	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	40	MET	0	-0.063	-0.037	28.660	0.004	0.004	0.000	0.000	0.000	0.000
40	A	41	GLN	0	0.036	0.017	31.168	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	42	ASN	0	0.001	0.005	34.662	0.001	0.001	0.000	0.000	0.000	0.000
42	A	43	ASN	0	-0.036	-0.029	33.075	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.916	-0.956	31.479	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.025	-0.019	24.718	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.031	-0.014	29.116	0.007	0.007	0.000	0.000	0.000	0.000
46	A	47	TYR	0	-0.006	-0.029	28.939	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.117	-0.067	28.444	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	HIS	0	0.030	0.007	30.792	0.010	0.010	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.861	-0.910	32.066	-0.048	-0.048	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.009	-0.007	31.509	0.005	0.005	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.731	-0.863	27.936	-0.098	-0.098	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.014	0.009	27.986	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.705	0.824	29.520	0.054	0.054	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.762	-0.838	25.404	-0.112	-0.112	0.000	0.000	0.000	0.000
55	A	56	TYR	0	0.000	-0.013	24.031	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.817	-0.870	23.886	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.024	-0.015	25.060	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.018	-0.009	18.657	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	60	ASN	0	0.003	-0.004	20.224	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.053	0.035	20.976	0.011	0.011	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.059	-0.026	18.578	0.005	0.005	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.799	0.906	16.750	0.007	0.007	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.914	-0.947	18.449	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.826	0.897	19.750	0.055	0.055	0.000	0.000	0.000	0.000
65	A	66	ASN	0	0.016	0.005	11.966	0.038	0.038	0.000	0.000	0.000	0.000
66	A	67	THR	0	0.051	0.039	15.539	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.800	-0.922	10.661	0.101	0.101	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.045	0.015	11.813	0.031	0.031	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.772	0.885	12.484	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	71	THR	0	-0.004	-0.030	14.100	-0.069	-0.069	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.061	-0.018	12.643	0.040	0.040	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.006	0.015	16.985	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.017	0.005	18.736	0.004	0.004	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.016	-0.008	20.254	0.017	0.017	0.000	0.000	0.000	0.000
75	A	76	GLY	0	-0.015	-0.004	23.050	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.087	0.049	23.655	0.003	0.003	0.000	0.000	0.000	0.000
77	A	78	TRP	0	-0.039	-0.025	24.582	0.014	0.014	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.826	0.874	26.426	0.153	0.153	0.000	0.000	0.000	0.000
79	A	80	PHE	0	0.007	0.040	27.599	0.010	0.010	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.005	0.005	28.471	0.009	0.009	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.011	-0.009	28.869	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.007	0.002	29.865	0.005	0.005	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.057	0.021	30.868	0.007	0.007	0.000	0.000	0.000	0.000
84	A	85	PHE	0	0.050	0.026	25.149	0.006	0.006	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.036	-0.038	29.816	0.004	0.004	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.016	-0.005	32.348	0.006	0.006	0.000	0.000	0.000	0.000
87	A	88	MET	0	0.006	0.043	27.146	0.007	0.007	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.007	-0.029	28.304	0.006	0.006	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.115	-0.055	31.554	0.005	0.005	0.000	0.000	0.000	0.000
90	A	91	THR	0	0.013	0.007	35.033	0.003	0.003	0.000	0.000	0.000	0.000
91	A	92	PRO	0	0.049	0.007	33.762	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	93	GLN	0	-0.015	0.008	34.163	0.002	0.002	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.021	-0.009	34.363	0.005	0.005	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.825	0.878	29.360	0.042	0.042	0.000	0.000	0.000	0.000
95	A	96	GLN	0	0.014	0.008	30.193	0.005	0.005	0.000	0.000	0.000	0.000
96	A	97	ILE	0	0.006	0.006	31.694	0.004	0.004	0.000	0.000	0.000	0.000
97	A	98	PHE	0	0.058	0.026	24.960	0.001	0.001	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.001	-0.009	26.443	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	GLN	0	0.001	0.001	27.548	0.006	0.006	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.025	-0.010	29.538	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.008	-0.010	23.454	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.017	0.011	25.353	0.002	0.002	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.933	0.967	26.384	0.015	0.015	0.000	0.000	0.000	0.000
104	A	105	PHE	0	0.010	-0.004	25.968	0.003	0.003	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.014	-0.008	20.808	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.872	0.927	20.660	-0.070	-0.070	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.084	-0.033	25.472	0.003	0.003	0.000	0.000	0.000	0.000
108	A	109	TYR	0	0.009	0.001	25.726	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	ASN	0	0.016	0.019	22.047	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.018	0.017	19.497	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.794	-0.899	16.143	0.031	0.031	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.026	-0.005	16.882	0.039	0.039	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.010	0.005	17.784	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	115	ASN	0	-0.009	0.011	15.241	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.002	-0.006	17.581	0.004	0.004	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.703	-0.822	19.129	-0.272	-0.272	0.000	0.000	0.000	0.000
117	A	118	TRP	0	0.059	0.024	21.129	0.015	0.015	0.000	0.000	0.000	0.000
118	A	119	GLN	0	-0.027	-0.021	21.915	0.002	0.002	0.000	0.000	0.000	0.000
119	A	120	TYR	0	-0.004	-0.029	21.825	0.008	0.008	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.037	0.025	24.746	0.013	0.013	0.000	0.000	0.000	0.000
121	A	122	GLY	0	-0.056	-0.022	27.523	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	123	SER	0	0.004	-0.001	28.015	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.839	0.900	27.740	0.153	0.153	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.040	0.029	31.812	0.004	0.004	0.000	0.000	0.000	0.000
125	A	126	SER	0	-0.059	-0.029	30.723	0.005	0.005	0.000	0.000	0.000	0.000
126	A	127	PRO	0	0.006	0.002	32.786	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	128	PRO	0	0.075	0.006	31.927	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.923	0.980	31.537	0.064	0.064	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.751	-0.851	29.817	-0.087	-0.087	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.888	0.965	25.465	0.156	0.156	0.000	0.000	0.000	0.000
131	A	132	HIS	0	-0.011	-0.002	26.748	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.022	-0.020	28.118	0.003	0.003	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.040	0.029	20.547	0.011	0.011	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.000	0.008	23.706	0.003	0.003	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.056	-0.025	24.770	0.010	0.010	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.032	0.017	25.187	0.009	0.009	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.003	0.004	19.914	0.010	0.010	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.873	0.920	22.315	0.056	0.056	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.815	-0.878	24.040	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	141	MET	0	-0.007	0.015	22.318	0.012	0.012	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.777	0.878	15.686	-0.126	-0.126	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.790	0.871	21.884	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.027	0.015	24.961	0.011	0.011	0.000	0.000	0.000	0.000
144	A	145	PHE	0	0.009	-0.012	19.548	0.002	0.002	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.870	-0.939	19.858	0.151	0.151	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.811	-0.885	23.088	0.043	0.043	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.807	-0.883	24.464	0.060	0.060	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.053	-0.039	21.869	0.011	0.011	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.009	-0.003	23.935	0.005	0.005	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.907	-0.940	26.512	0.040	0.040	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.720	0.831	27.134	-0.051	-0.051	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.922	-0.935	25.622	0.116	0.116	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.042	-0.009	23.169	0.007	0.007	0.000	0.000	0.000	0.000
154	A	155	PRO	0	-0.009	-0.009	17.666	0.008	0.008	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.826	0.885	15.352	-0.222	-0.222	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.022	0.014	17.821	0.016	0.016	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.016	0.000	12.126	0.009	0.009	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.020	-0.006	15.481	-0.048	-0.048	0.000	0.000	0.000	0.000
159	A	160	THR	0	-0.051	-0.021	12.276	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	161	SER	0	0.002	-0.011	14.727	0.033	0.033	0.000	0.000	0.000	0.000
161	A	162	THR	0	0.004	-0.006	15.112	-0.047	-0.047	0.000	0.000	0.000	0.000
162	A	163	GLY	0	-0.001	-0.012	16.118	0.043	0.043	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.005	0.001	17.129	-0.025	-0.025	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.089	0.050	18.155	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	166	ILE	0	0.054	0.017	19.007	0.007	0.007	0.000	0.000	0.000	0.000
166	A	167	ILE	0	0.082	0.034	20.131	0.015	0.015	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.821	-0.913	23.024	-0.164	-0.164	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.014	0.022	23.662	0.016	0.016	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.003	0.025	18.920	0.013	0.013	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.845	0.927	22.565	0.214	0.214	0.000	0.000	0.000	0.000
171	A	172	SER	0	-0.030	-0.028	25.714	0.012	0.012	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.041	0.027	25.400	0.015	0.015	0.000	0.000	0.000	0.000
173	A	174	TYR	0	0.003	-0.015	19.502	0.010	0.010	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.754	0.857	22.941	0.087	0.087	0.000	0.000	0.000	0.000
175	A	176	ILE	0	0.036	0.028	17.134	0.024	0.024	0.000	0.000	0.000	0.000
176	A	177	PRO	0	0.035	0.019	18.777	0.004	0.004	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.779	-0.870	19.844	-0.043	-0.043	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.014	0.002	18.468	0.024	0.024	0.000	0.000	0.000	0.000
179	A	180	SER	0	0.006	0.008	15.451	0.012	0.012	0.000	0.000	0.000	0.000
180	A	181	GLN	0	-0.028	-0.005	15.488	0.065	0.065	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.026	-0.020	17.224	0.045	0.045	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.006	0.013	14.826	0.027	0.027	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.779	-0.841	11.937	0.212	0.212	0.000	0.000	0.000	0.000
184	A	185	TYR	0	-0.009	-0.017	6.322	-0.113	-0.113	0.000	0.000	0.000	0.000
185	A	186	ILE	0	-0.003	-0.012	10.619	0.050	0.050	0.000	0.000	0.000	0.000
186	A	187	GLN	0	0.087	0.033	11.250	-0.109	-0.109	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.008	0.001	11.888	0.100	0.100	0.000	0.000	0.000	0.000
188	A	189	MET	0	-0.016	0.003	13.384	-0.044	-0.044	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.055	-0.031	13.231	0.019	0.019	0.000	0.000	0.000	0.000
190	A	191	TYR	0	0.027	0.007	14.575	-0.024	-0.024	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.827	-0.884	18.372	-0.248	-0.248	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.088	-0.019	17.663	0.014	0.014	0.000	0.000	0.000	0.000
193	A	194	HIS	1	0.825	0.884	22.210	0.200	0.200	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.799	-0.866	25.643	-0.161	-0.161	0.000	0.000	0.000	0.000
195	A	196	PRO	0	0.064	0.022	28.287	0.005	0.005	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.773	0.873	29.687	0.155	0.155	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.858	-0.917	28.809	-0.156	-0.156	0.000	0.000	0.000	0.000
198	A	199	GLY	0	-0.021	-0.002	32.462	0.005	0.005	0.000	0.000	0.000	0.000
199	A	200	TYR	0	-0.073	-0.033	32.690	0.010	0.010	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.014	-0.008	30.455	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	202	GLY	0	0.009	0.001	27.408	0.001	0.001	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.803	-0.932	22.063	-0.183	-0.183	0.000	0.000	0.000	0.000
203	A	204	ASN	0	-0.040	-0.012	20.500	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.017	-0.036	16.082	-0.028	-0.028	0.000	0.000	0.000	0.000
205	A	206	PRO	0	0.022	0.041	17.618	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	207	LEU	0	0.034	0.010	12.526	-0.037	-0.037	0.000	0.000	0.000	0.000
207	A	208	TYR	0	0.014	0.006	14.331	-0.059	-0.059	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.785	0.876	18.426	0.181	0.181	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.086	0.055	22.078	0.017	0.017	0.000	0.000	0.000	0.000
210	A	211	PRO	0	-0.034	-0.021	25.007	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	212	TYR	0	0.024	-0.005	27.682	0.004	0.004	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.800	-0.868	25.090	-0.185	-0.185	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.048	0.026	27.820	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.009	0.002	29.784	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.868	0.899	26.708	0.154	0.154	0.000	0.000	0.000	0.000
216	A	217	SER	0	0.007	0.011	25.403	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.040	-0.020	24.250	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.906	-0.970	21.312	-0.260	-0.260	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.085	-0.025	20.286	-0.034	-0.034	0.000	0.000	0.000	0.000
220	A	221	ASN	0	-0.002	-0.003	17.790	-0.015	-0.015	0.000	0.000	0.000	0.000
221	A	222	VAL	0	0.021	0.000	11.928	-0.028	-0.028	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.853	-0.915	13.306	-0.610	-0.610	0.000	0.000	0.000	0.000
223	A	224	SER	0	0.016	0.010	14.364	-0.040	-0.040	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.041	-0.004	15.379	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	226	ILE	0	0.002	-0.007	9.651	0.008	0.008	0.000	0.000	0.000	0.000
226	A	227	SER	0	0.026	0.020	13.072	-0.052	-0.052	0.000	0.000	0.000	0.000
227	A	228	TYR	0	0.025	0.018	14.638	0.058	0.058	0.000	0.000	0.000	0.000
228	A	229	TRP	0	-0.052	-0.043	14.136	0.057	0.057	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.926	0.970	8.080	1.618	1.618	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.888	-0.932	13.977	-0.336	-0.336	0.000	0.000	0.000	0.000
231	A	232	HIS	1	0.728	0.854	17.340	0.344	0.344	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.027	0.013	16.987	0.039	0.039	0.000	0.000	0.000	0.000
233	A	234	ALA	0	-0.026	-0.005	13.343	0.052	0.052	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.020	0.012	11.666	-0.087	-0.087	0.000	0.000	0.000	0.000
235	A	236	SER	0	0.027	-0.004	6.349	0.155	0.155	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.848	-0.939	6.192	-1.208	-1.208	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.801	0.887	6.461	0.437	0.437	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.047	-0.011	8.252	0.084	0.084	0.000	0.000	0.000	0.000
239	A	240	ILE	0	-0.038	-0.017	5.904	-0.484	-0.484	0.000	0.000	0.000	0.000
240	A	241	VAL	0	0.040	0.012	7.275	0.265	0.265	0.000	0.000	0.000	0.000
241	A	242	GLY	0	0.025	0.016	9.378	-0.023	-0.023	0.000	0.000	0.000	0.000
242	A	243	PHE	0	-0.016	-0.015	8.357	0.023	0.023	0.000	0.000	0.000	0.000
243	A	244	PRO	0	-0.029	0.005	12.822	0.006	0.006	0.000	0.000	0.000	0.000
244	A	245	ALA	0	0.000	-0.008	16.223	0.011	0.011	0.000	0.000	0.000	0.000
245	A	246	TYR	0	-0.024	-0.046	17.508	0.021	0.021	0.000	0.000	0.000	0.000
246	A	247	GLY	0	0.014	0.011	20.570	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	248	HIS	1	0.729	0.838	23.372	0.201	0.201	0.000	0.000	0.000	0.000
248	A	249	THR	0	0.029	0.031	26.325	0.002	0.002	0.000	0.000	0.000	0.000
249	A	250	PHE	0	0.042	0.003	27.497	0.001	0.001	0.000	0.000	0.000	0.000
250	A	251	ILE	0	0.001	0.013	32.611	0.003	0.003	0.000	0.000	0.000	0.000
251	A	252	LEU	0	0.016	0.005	34.410	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	253	SER	0	-0.042	-0.039	37.547	0.003	0.003	0.000	0.000	0.000	0.000
253	A	254	ASP	-1	-0.819	-0.895	40.037	-0.059	-0.059	0.000	0.000	0.000	0.000
254	A	255	PRO	0	0.020	0.014	39.235	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	256	SER	0	-0.082	-0.055	39.505	0.001	0.001	0.000	0.000	0.000	0.000
256	A	257	LYS	1	0.797	0.887	38.179	0.066	0.066	0.000	0.000	0.000	0.000
257	A	258	THR	0	0.049	0.028	34.115	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	259	GLY	0	0.049	0.041	31.910	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	260	ILE	0	-0.017	0.000	26.613	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	261	GLY	0	-0.023	-0.006	30.285	0.005	0.005	0.000	0.000	0.000	0.000
261	A	262	ALA	0	-0.022	0.007	32.526	0.007	0.007	0.000	0.000	0.000	0.000
262	A	263	PRO	0	-0.015	-0.011	34.889	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	264	THR	0	-0.044	-0.033	33.721	0.000	0.000	0.000	0.000	0.000	0.000
264	A	265	ILE	0	-0.065	-0.025	37.176	0.003	0.003	0.000	0.000	0.000	0.000
265	A	266	SER	0	-0.026	-0.032	36.930	0.003	0.003	0.000	0.000	0.000	0.000
266	A	267	THR	0	0.011	0.006	31.869	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	268	GLY	0	0.005	0.030	32.698	0.007	0.007	0.000	0.000	0.000	0.000
268	A	269	PRO	0	0.001	0.000	34.074	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	270	PRO	0	-0.013	0.005	32.343	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	271	GLY	0	0.042	0.021	30.199	0.005	0.005	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.864	0.927	31.279	0.085	0.085	0.000	0.000	0.000	0.000
272	A	273	TYR	0	-0.056	-0.060	28.686	0.008	0.008	0.000	0.000	0.000	0.000
273	A	274	THR	0	-0.027	-0.026	26.916	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.990	-0.976	28.629	-0.098	-0.098	0.000	0.000	0.000	0.000
275	A	276	GLU	-1	-0.796	-0.882	28.066	-0.144	-0.144	0.000	0.000	0.000	0.000
276	A	277	SER	0	-0.050	-0.034	30.322	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	278	GLY	0	0.047	0.018	30.400	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	279	LEU	0	-0.092	-0.028	23.603	-0.013	-0.013	0.000	0.000	0.000	0.000
279	A	280	LEU	0	0.044	0.036	25.731	0.011	0.011	0.000	0.000	0.000	0.000
280	A	281	ALA	0	0.050	0.018	22.830	-0.017	-0.017	0.000	0.000	0.000	0.000
281	A	282	TYR	0	0.013	-0.026	19.797	0.015	0.015	0.000	0.000	0.000	0.000
282	A	283	TYR	0	0.010	-0.004	21.897	0.017	0.017	0.000	0.000	0.000	0.000
283	A	284	GLU	-1	-0.764	-0.876	24.302	-0.121	-0.121	0.000	0.000	0.000	0.000
284	A	285	VAL	0	-0.009	-0.003	24.114	0.010	0.010	0.000	0.000	0.000	0.000
285	A	286	CYS	0	-0.049	-0.025	22.845	0.008	0.008	0.000	0.000	0.000	0.000
286	A	287	THR	0	-0.014	0.011	26.286	0.011	0.011	0.000	0.000	0.000	0.000
287	A	288	PHE	0	0.031	0.009	29.179	0.007	0.007	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.018	-0.010	25.470	0.006	0.006	0.000	0.000	0.000	0.000
289	A	290	ASN	0	-0.087	-0.051	28.765	0.012	0.012	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.990	-0.989	31.856	-0.072	-0.072	0.000	0.000	0.000	0.000
291	A	292	GLY	0	-0.024	-0.017	33.521	0.003	0.003	0.000	0.000	0.000	0.000
292	A	293	ALA	0	-0.052	-0.020	30.796	0.002	0.002	0.000	0.000	0.000	0.000
293	A	294	THR	0	-0.046	-0.027	31.522	0.003	0.003	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.838	-0.899	24.253	-0.116	-0.116	0.000	0.000	0.000	0.000
295	A	296	VAL	0	-0.049	-0.021	27.599	0.010	0.010	0.000	0.000	0.000	0.000
296	A	297	TRP	0	-0.039	-0.038	18.202	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	298	ASP	-1	-0.785	-0.890	23.959	-0.127	-0.127	0.000	0.000	0.000	0.000
298	A	299	ALA	0	0.008	-0.005	22.227	-0.014	-0.014	0.000	0.000	0.000	0.000
299	A	300	PRO	0	-0.060	-0.036	21.373	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	301	GLN	0	-0.038	-0.036	20.227	-0.027	-0.027	0.000	0.000	0.000	0.000
301	A	302	GLU	-1	-0.863	-0.933	17.217	-0.137	-0.137	0.000	0.000	0.000	0.000
302	A	303	VAL	0	0.002	-0.007	18.076	-0.017	-0.017	0.000	0.000	0.000	0.000
303	A	304	PRO	0	-0.076	-0.017	19.929	0.018	0.018	0.000	0.000	0.000	0.000
304	A	305	TYR	0	0.012	0.008	22.945	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	306	ALA	0	0.002	0.003	26.091	0.010	0.010	0.000	0.000	0.000	0.000
306	A	307	TYR	0	0.012	-0.004	29.087	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	308	GLN	0	0.023	0.017	32.658	0.006	0.006	0.000	0.000	0.000	0.000
308	A	309	GLY	0	-0.003	0.015	35.782	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	310	ASN	0	-0.047	-0.026	38.454	0.000	0.000	0.000	0.000	0.000	0.000
310	A	311	GLU	-1	-0.838	-0.923	32.899	-0.103	-0.103	0.000	0.000	0.000	0.000
311	A	312	TRP	0	-0.021	-0.025	26.993	0.001	0.001	0.000	0.000	0.000	0.000
312	A	313	VAL	0	0.016	-0.004	26.081	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	314	GLY	0	0.080	0.060	25.047	0.005	0.005	0.000	0.000	0.000	0.000
314	A	315	TYR	0	-0.078	-0.096	21.435	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	316	ASP	-1	-0.738	-0.821	15.932	-0.328	-0.328	0.000	0.000	0.000	0.000
316	A	317	ASN	0	0.010	-0.004	18.020	0.009	0.009	0.000	0.000	0.000	0.000
317	A	318	VAL	0	0.040	0.016	15.694	-0.010	-0.010	0.000	0.000	0.000	0.000
318	A	319	ARG	1	0.904	0.972	15.097	0.084	0.084	0.000	0.000	0.000	0.000
319	A	320	SER	0	0.016	-0.013	15.515	0.031	0.031	0.000	0.000	0.000	0.000
320	A	321	PHE	0	0.039	0.007	11.498	-0.038	-0.038	0.000	0.000	0.000	0.000
321	A	322	LYS	1	0.828	0.887	10.873	-0.174	-0.174	0.000	0.000	0.000	0.000
322	A	323	LEU	0	-0.041	-0.014	11.167	0.109	0.109	0.000	0.000	0.000	0.000
323	A	324	LYS	1	0.829	0.904	10.949	0.377	0.377	0.000	0.000	0.000	0.000
324	A	325	ALA	0	0.029	0.005	7.069	-0.167	-0.167	0.000	0.000	0.000	0.000
325	A	326	GLN	0	-0.097	-0.068	6.579	0.764	0.764	0.000	0.000	0.000	0.000
326	A	327	TRP	0	0.036	0.008	6.741	-0.087	-0.087	0.000	0.000	0.000	0.000
327	A	328	LEU	0	-0.015	-0.006	3.114	-1.146	-0.294	0.146	-0.239	-0.758	0.001
328	A	329	LYS	1	0.821	0.914	2.556	-8.606	-5.421	4.435	-2.026	-5.594	0.017
329	A	330	ASP	-1	-0.830	-0.898	2.876	-5.845	-4.600	0.131	-0.252	-1.124	-0.009
330	A	331	ASN	0	-0.070	-0.038	5.647	-0.253	-0.253	0.000	0.000	0.000	0.000
331	A	332	ASN	0	-0.098	-0.051	2.968	0.125	0.720	0.057	-0.178	-0.474	0.000
332	A	333	LEU	0	-0.032	0.018	3.439	1.363	2.055	0.017	-0.200	-0.509	-0.002
333	A	334	GLY	0	0.052	0.022	2.531	-7.382	-4.506	1.339	-1.591	-2.623	-0.023
334	A	335	GLY	0	-0.011	-0.011	2.460	-2.709	-0.522	2.045	-1.992	-2.240	-0.019
335	A	336	ALA	0	-0.012	0.016	4.003	0.569	0.789	0.005	-0.018	-0.206	0.000
336	A	337	VAL	0	-0.037	-0.021	6.566	0.002	0.002	0.000	0.000	0.000	0.000
337	A	338	VAL	0	0.020	0.023	9.928	0.076	0.076	0.000	0.000	0.000	0.000
338	A	339	TRP	0	-0.034	-0.011	12.371	0.042	0.042	0.000	0.000	0.000	0.000
339	A	340	PRO	0	0.060	0.026	15.852	0.009	0.009	0.000	0.000	0.000	0.000
340	A	341	LEU	0	0.041	-0.004	14.408	0.009	0.009	0.000	0.000	0.000	0.000
341	A	342	ASP	-1	-0.803	-0.875	16.737	-0.197	-0.197	0.000	0.000	0.000	0.000
342	A	343	MET	0	-0.018	-0.002	19.454	0.020	0.020	0.000	0.000	0.000	0.000
343	A	344	ASP	-1	-0.659	-0.823	15.812	-0.291	-0.291	0.000	0.000	0.000	0.000
344	A	345	ASP	-1	-0.759	-0.887	18.823	-0.123	-0.123	0.000	0.000	0.000	0.000
345	A	346	PHE	0	-0.029	-0.020	20.173	0.003	0.003	0.000	0.000	0.000	0.000
346	A	347	SER	0	-0.032	-0.038	21.147	0.002	0.002	0.000	0.000	0.000	0.000
347	A	348	GLY	0	-0.030	-0.006	23.239	0.009	0.009	0.000	0.000	0.000	0.000
348	A	349	SER	0	-0.033	-0.008	23.999	0.008	0.008	0.000	0.000	0.000	0.000
349	A	350	PHE	0	-0.017	-0.003	25.891	0.007	0.007	0.000	0.000	0.000	0.000
350	A	352	HIS	0	-0.012	0.006	24.800	0.005	0.005	0.000	0.000	0.000	0.000
351	A	353	GLN	0	-0.001	0.016	20.269	-0.008	-0.008	0.000	0.000	0.000	0.000
352	A	354	ARG	1	0.903	0.952	20.056	0.101	0.101	0.000	0.000	0.000	0.000
353	A	355	HIS	0	0.047	0.019	19.877	-0.008	-0.008	0.000	0.000	0.000	0.000
354	A	356	PHE	0	-0.010	-0.003	15.759	-0.014	-0.014	0.000	0.000	0.000	0.000
355	A	357	PRO	0	0.014	0.045	15.526	-0.037	-0.037	0.000	0.000	0.000	0.000
356	A	358	LEU	0	0.006	0.018	14.347	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	359	THR	0	0.004	-0.044	11.291	-0.049	-0.049	0.000	0.000	0.000	0.000
358	A	360	SER	0	-0.029	-0.027	10.655	-0.103	-0.103	0.000	0.000	0.000	0.000
359	A	361	THR	0	-0.077	-0.041	11.470	0.022	0.022	0.000	0.000	0.000	0.000
360	A	362	LEU	0	-0.030	-0.007	6.934	0.081	0.081	0.000	0.000	0.000	0.000
361	A	363	LYS	1	0.861	0.934	6.685	0.256	0.256	0.000	0.000	0.000	0.000
362	A	364	GLY	0	-0.016	0.003	7.560	-0.130	-0.130	0.000	0.000	0.000	0.000
363	A	365	ASP	-1	-0.766	-0.868	7.412	0.224	0.224	0.000	0.000	0.000	0.000
364	A	366	LEU	0	-0.024	-0.012	2.533	-0.704	1.056	1.100	-0.679	-2.182	0.003
365	A	367	ASN	0	-0.071	-0.032	2.525	-5.478	-2.557	0.858	-1.417	-2.362	-0.017
366	A	368	ILE	0	-0.014	0.005	3.535	-0.482	-0.169	0.010	-0.060	-0.263	0.000
367	A	369	HIS	0	-0.035	-0.028	6.413	0.363	0.363	0.000	0.000	0.000	0.000
368	A	370	SER	0	-0.011	-0.013	9.253	0.049	0.049	0.000	0.000	0.000	0.000
369	A	371	ALA	0	0.010	0.005	10.622	0.006	0.006	0.000	0.000	0.000	0.000
370	A	372	SER	0	-0.082	-0.041	13.557	0.004	0.004	0.000	0.000	0.000	0.000

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