FMO DATABASE

FMODB ID: JQ969

Calculation Name: 1VF8-A-Xray372

Preferred Name: Chitinase-3-like protein 3

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

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:

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	370
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6483580.22049
FMO2-HF: Nuclear repulsion	6336602.627183
FMO2-HF: Total energy	-146977.593307
FMO2-MP2: Total energy	-147407.752925

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.
-32.667	-13.128	9.81	-9.712	-19.64	-0.047

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 : -0.054 / q_NPA : -0.027

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	0.013	3.515	-1.392	0.482	0.009	-0.857	-1.026	0.001
4	A	4	MET	0	-0.031	0.000	5.959	0.438	0.438	0.000	0.000	0.000	0.000
5	A	5	CYS	0	-0.012	0.002	9.086	-0.110	-0.110	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.000	-0.002	12.378	0.037	0.037	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.002	-0.018	15.709	0.014	0.014	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.026	-0.038	18.952	0.012	0.012	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.033	0.025	22.056	0.009	0.009	0.000	0.000	0.000	0.000
10	A	10	TRP	0	0.069	0.035	23.242	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.007	0.009	23.667	0.009	0.009	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.766	0.857	25.763	0.139	0.139	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.909	-0.955	28.117	-0.104	-0.104	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.839	0.937	23.256	0.180	0.180	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.016	0.002	30.713	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.013	-0.013	31.168	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.948	-0.973	30.395	-0.087	-0.087	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.008	0.013	27.455	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.137	-0.055	26.665	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.040	0.013	19.535	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.955	0.990	25.068	0.104	0.104	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.065	0.033	21.572	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.015	0.000	21.286	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.091	-0.046	22.838	0.009	0.009	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.018	0.022	16.451	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.833	-0.919	15.169	-0.281	-0.281	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.007	-0.001	15.354	-0.054	-0.054	0.000	0.000	0.000	0.000
28	A	373	CYS	0	-0.082	-0.029	12.742	-0.025	-0.025	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.089	-0.027	11.447	-0.087	-0.087	0.000	0.000	0.000	0.000
30	A	31	THR	0	0.039	0.005	5.358	-0.150	-0.150	0.000	0.000	0.000	0.000
31	A	32	HIS	0	-0.016	0.002	7.535	0.003	0.003	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.014	0.022	11.140	-0.071	-0.071	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.028	-0.021	12.311	0.047	0.047	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.007	-0.031	16.054	0.003	0.003	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.057	-0.047	19.553	0.008	0.008	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.021	-0.011	20.978	0.019	0.019	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.011	0.049	23.874	0.009	0.009	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.002	-0.032	26.085	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	40	MET	0	-0.073	-0.048	28.636	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	GLN	0	0.015	0.005	31.157	0.001	0.001	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.004	0.003	34.732	0.001	0.001	0.000	0.000	0.000	0.000
42	A	43	ASN	0	-0.032	-0.026	32.976	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.909	-0.945	31.303	-0.065	-0.065	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.028	-0.008	24.545	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.011	-0.008	28.967	0.009	0.009	0.000	0.000	0.000	0.000
46	A	47	TYR	0	-0.014	-0.017	28.776	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.105	-0.060	28.102	0.002	0.002	0.000	0.000	0.000	0.000
48	A	49	HIS	0	0.020	0.001	30.373	0.013	0.013	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.842	-0.897	31.525	-0.070	-0.070	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.028	-0.018	31.110	0.002	0.002	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.754	-0.883	27.592	-0.128	-0.128	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.009	0.009	27.763	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.756	0.863	28.773	0.078	0.078	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.764	-0.844	25.078	-0.139	-0.139	0.000	0.000	0.000	0.000
55	A	56	TYR	0	-0.030	-0.018	23.956	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.845	-0.898	23.934	-0.074	-0.074	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.026	-0.017	25.143	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.014	-0.013	18.384	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	60	ASN	0	0.011	0.002	20.200	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.062	0.050	21.027	0.009	0.009	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.052	-0.022	18.341	0.009	0.009	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.793	0.889	16.692	0.092	0.092	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.934	-0.955	18.374	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.826	0.905	19.281	0.086	0.086	0.000	0.000	0.000	0.000
65	A	66	ASN	0	0.034	0.013	11.565	0.062	0.062	0.000	0.000	0.000	0.000
66	A	67	THR	0	0.039	0.027	15.501	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.806	-0.915	10.607	0.067	0.067	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.057	0.005	11.646	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.788	0.896	11.955	0.112	0.112	0.000	0.000	0.000	0.000
70	A	71	THR	0	0.002	-0.031	13.703	-0.078	-0.078	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.066	-0.023	12.461	0.035	0.035	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.008	0.022	16.787	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.022	0.009	18.449	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.006	0.002	20.262	0.022	0.022	0.000	0.000	0.000	0.000
75	A	76	GLY	0	-0.011	-0.013	22.910	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.079	0.042	22.830	0.004	0.004	0.000	0.000	0.000	0.000
77	A	78	TRP	0	-0.036	-0.031	23.801	0.016	0.016	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.869	0.904	25.862	0.161	0.161	0.000	0.000	0.000	0.000
79	A	80	PHE	0	0.019	0.044	27.237	0.010	0.010	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.001	0.009	28.069	0.010	0.010	0.000	0.000	0.000	0.000
81	A	82	PRO	0	-0.004	-0.016	28.892	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.010	0.005	30.090	0.003	0.003	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.063	0.027	30.859	0.006	0.006	0.000	0.000	0.000	0.000
84	A	85	PHE	0	0.026	0.016	24.870	0.005	0.005	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.029	-0.037	29.873	0.003	0.003	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.018	-0.005	32.430	0.006	0.006	0.000	0.000	0.000	0.000
87	A	88	MET	0	0.021	0.047	27.154	0.007	0.007	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.025	-0.016	28.154	0.005	0.005	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.123	-0.060	31.415	0.006	0.006	0.000	0.000	0.000	0.000
90	A	91	THR	0	0.010	0.005	34.841	0.004	0.004	0.000	0.000	0.000	0.000
91	A	92	PRO	0	0.054	0.013	33.927	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	93	GLN	0	-0.006	0.007	34.228	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.026	-0.016	34.297	0.005	0.005	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.835	0.886	29.186	0.080	0.080	0.000	0.000	0.000	0.000
95	A	96	GLN	0	-0.013	-0.003	30.160	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.006	0.003	31.729	0.002	0.002	0.000	0.000	0.000	0.000
97	A	98	PHE	0	0.069	0.028	25.100	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.012	-0.019	26.205	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	100	GLN	0	0.007	0.001	27.405	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.022	-0.007	29.496	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.018	-0.007	23.340	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.008	0.018	24.808	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.949	0.974	26.046	0.047	0.047	0.000	0.000	0.000	0.000
104	A	105	PHE	0	0.006	0.000	25.701	0.003	0.003	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.003	-0.008	20.711	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.875	0.933	20.646	0.008	0.008	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.079	-0.025	25.461	0.007	0.007	0.000	0.000	0.000	0.000
108	A	109	TYR	0	-0.010	-0.019	25.615	0.004	0.004	0.000	0.000	0.000	0.000
109	A	110	ASN	0	0.003	0.015	22.012	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.034	0.026	19.264	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.809	-0.899	15.781	-0.073	-0.073	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.038	0.000	16.595	0.026	0.026	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.017	0.005	17.612	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	115	ASN	0	-0.019	-0.007	15.329	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.004	-0.011	17.610	0.019	0.019	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.713	-0.837	19.008	-0.325	-0.325	0.000	0.000	0.000	0.000
117	A	118	TRP	0	0.064	0.033	20.973	0.020	0.020	0.000	0.000	0.000	0.000
118	A	119	GLN	0	-0.092	-0.041	21.126	0.009	0.009	0.000	0.000	0.000	0.000
119	A	120	TYR	0	0.211	0.009	21.577	0.017	0.017	0.000	0.000	0.000	0.000
120	A	121	PRO	0	-0.097	0.031	24.375	0.013	0.013	0.000	0.000	0.000	0.000
121	A	122	GLY	0	-0.023	-0.021	26.876	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.007	-0.010	27.521	0.003	0.003	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.831	0.907	27.714	0.167	0.167	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.033	0.021	31.754	0.004	0.004	0.000	0.000	0.000	0.000
125	A	126	SER	0	-0.066	-0.025	30.466	0.004	0.004	0.000	0.000	0.000	0.000
126	A	127	PRO	0	0.000	-0.004	32.470	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	128	PRO	0	0.089	0.021	31.960	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.920	0.970	31.466	0.084	0.084	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.735	-0.852	29.634	-0.118	-0.118	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.876	0.968	25.110	0.181	0.181	0.000	0.000	0.000	0.000
131	A	132	HIS	0	-0.027	-0.028	26.806	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.015	-0.015	28.319	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.038	0.028	20.601	0.008	0.008	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.019	-0.003	23.791	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.042	-0.020	24.713	0.005	0.005	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.025	0.015	24.974	0.008	0.008	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.001	0.002	19.812	0.007	0.007	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.870	0.926	22.136	0.108	0.108	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.806	-0.876	23.796	-0.063	-0.063	0.000	0.000	0.000	0.000
140	A	141	MET	0	-0.012	0.013	21.993	0.013	0.013	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.786	0.891	15.349	0.015	0.015	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.807	0.880	21.456	0.040	0.040	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.017	0.011	24.546	0.012	0.012	0.000	0.000	0.000	0.000
144	A	145	PHE	0	-0.007	-0.021	19.192	0.005	0.005	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.860	-0.928	20.053	0.035	0.035	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.810	-0.890	22.828	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.807	-0.877	24.493	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.043	-0.039	21.743	0.010	0.010	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.000	-0.010	23.817	0.009	0.009	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.893	-0.932	26.191	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.730	0.848	26.767	0.006	0.006	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.941	-0.947	25.643	0.073	0.073	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.046	-0.012	22.951	0.005	0.005	0.000	0.000	0.000	0.000
154	A	155	PRO	0	-0.011	-0.008	17.571	0.002	0.002	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.804	0.869	14.793	-0.073	-0.073	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.016	0.016	17.274	0.007	0.007	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.003	-0.014	11.806	0.005	0.005	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.012	-0.005	15.179	-0.025	-0.025	0.000	0.000	0.000	0.000
159	A	160	THR	0	-0.042	-0.005	12.043	-0.029	-0.029	0.000	0.000	0.000	0.000
160	A	161	SER	0	-0.005	-0.016	14.799	0.060	0.060	0.000	0.000	0.000	0.000
161	A	162	THR	0	0.010	0.010	15.189	-0.060	-0.060	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.009	-0.013	16.072	0.041	0.041	0.000	0.000	0.000	0.000
163	A	164	ALA	0	-0.008	-0.002	16.975	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.093	0.046	17.987	-0.035	-0.035	0.000	0.000	0.000	0.000
165	A	166	ILE	0	0.040	0.020	18.820	0.011	0.011	0.000	0.000	0.000	0.000
166	A	167	ILE	0	0.081	0.028	20.474	0.007	0.007	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.820	-0.903	23.085	-0.169	-0.169	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.010	0.012	23.677	0.011	0.011	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.010	0.025	18.768	0.008	0.008	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.856	0.923	22.350	0.218	0.218	0.000	0.000	0.000	0.000
171	A	172	SER	0	-0.036	-0.026	25.192	0.010	0.010	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.061	0.038	25.057	0.015	0.015	0.000	0.000	0.000	0.000
173	A	174	TYR	0	0.014	0.000	19.701	0.005	0.005	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.785	0.889	22.645	0.136	0.136	0.000	0.000	0.000	0.000
175	A	176	ILE	0	0.032	0.014	17.063	0.016	0.016	0.000	0.000	0.000	0.000
176	A	177	PRO	0	0.048	0.034	18.561	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.807	-0.896	19.700	-0.107	-0.107	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.015	-0.007	18.597	0.014	0.014	0.000	0.000	0.000	0.000
179	A	180	SER	0	0.042	0.027	15.069	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	181	GLN	0	-0.034	-0.010	15.653	0.043	0.043	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.020	-0.013	17.718	0.040	0.040	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.001	0.018	14.732	0.026	0.026	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.781	-0.851	11.542	0.002	0.002	0.000	0.000	0.000	0.000
184	A	185	TYR	0	-0.002	-0.014	6.080	-0.096	-0.096	0.000	0.000	0.000	0.000
185	A	186	ILE	0	-0.006	-0.006	10.839	0.104	0.104	0.000	0.000	0.000	0.000
186	A	187	GLN	0	0.052	0.012	10.944	-0.105	-0.105	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.004	-0.012	11.410	0.118	0.118	0.000	0.000	0.000	0.000
188	A	189	MET	0	-0.027	-0.006	13.499	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.044	-0.019	13.416	0.023	0.023	0.000	0.000	0.000	0.000
190	A	191	TYR	0	0.028	0.005	14.288	-0.026	-0.026	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.823	-0.874	18.310	-0.246	-0.246	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.081	-0.025	17.965	0.006	0.006	0.000	0.000	0.000	0.000
193	A	194	HIS	1	0.865	0.934	22.433	0.178	0.178	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.786	-0.867	25.529	-0.153	-0.153	0.000	0.000	0.000	0.000
195	A	196	PRO	0	0.075	0.025	28.099	0.005	0.005	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.746	0.864	29.684	0.150	0.150	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.880	-0.929	29.040	-0.144	-0.144	0.000	0.000	0.000	0.000
198	A	199	GLY	0	-0.012	0.000	32.599	0.005	0.005	0.000	0.000	0.000	0.000
199	A	200	TYR	0	-0.096	-0.055	32.621	0.010	0.010	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.004	0.013	30.151	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	202	GLY	0	0.003	-0.006	27.418	0.001	0.001	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.806	-0.926	21.978	-0.139	-0.139	0.000	0.000	0.000	0.000
203	A	204	ASN	0	-0.028	-0.006	20.146	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.019	-0.040	15.805	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	206	PRO	0	0.040	0.050	17.350	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	207	LEU	0	0.046	0.018	12.583	-0.041	-0.041	0.000	0.000	0.000	0.000
207	A	208	TYR	0	-0.007	-0.005	14.427	-0.051	-0.051	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.848	0.917	18.614	0.147	0.147	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.074	0.046	22.077	0.019	0.019	0.000	0.000	0.000	0.000
210	A	211	PRO	0	-0.055	-0.027	25.189	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	212	TYR	0	0.021	-0.003	27.854	0.005	0.005	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.844	-0.901	25.148	-0.156	-0.156	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.025	-0.001	28.109	0.002	0.002	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.004	-0.006	29.755	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.882	0.907	27.034	0.151	0.151	0.000	0.000	0.000	0.000
216	A	217	SER	0	0.031	0.020	25.673	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.058	-0.024	24.732	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.926	-0.975	21.549	-0.236	-0.236	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.090	-0.033	20.639	-0.032	-0.032	0.000	0.000	0.000	0.000
220	A	221	ASN	0	0.004	0.003	17.965	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	222	VAL	0	0.036	0.007	12.000	-0.034	-0.034	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.858	-0.914	13.443	-0.500	-0.500	0.000	0.000	0.000	0.000
223	A	224	SER	0	0.046	0.026	14.506	-0.044	-0.044	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.047	-0.010	15.304	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	226	ILE	0	-0.001	-0.010	9.722	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	227	SER	0	0.041	0.023	13.150	-0.057	-0.057	0.000	0.000	0.000	0.000
227	A	228	TYR	0	0.002	0.021	14.760	0.058	0.058	0.000	0.000	0.000	0.000
228	A	229	TRP	0	-0.035	-0.040	14.071	0.040	0.040	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.920	0.964	8.199	1.541	1.541	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.885	-0.923	14.016	-0.339	-0.339	0.000	0.000	0.000	0.000
231	A	232	HIS	1	0.731	0.855	17.385	0.349	0.349	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.001	-0.009	17.062	0.041	0.041	0.000	0.000	0.000	0.000
233	A	234	ALA	0	-0.045	-0.013	13.402	0.040	0.040	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.003	0.002	11.516	-0.057	-0.057	0.000	0.000	0.000	0.000
235	A	236	SER	0	0.042	-0.005	6.499	0.147	0.147	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.865	-0.940	5.859	-1.465	-1.465	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.811	0.896	6.433	0.399	0.399	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.050	-0.012	8.101	0.144	0.144	0.000	0.000	0.000	0.000
239	A	240	ILE	0	-0.020	-0.004	5.834	-0.553	-0.553	0.000	0.000	0.000	0.000
240	A	241	VAL	0	0.036	0.007	7.209	0.291	0.291	0.000	0.000	0.000	0.000
241	A	242	GLY	0	0.011	0.017	9.208	-0.014	-0.014	0.000	0.000	0.000	0.000
242	A	243	PHE	0	-0.016	-0.025	8.453	0.045	0.045	0.000	0.000	0.000	0.000
243	A	244	PRO	0	-0.016	0.004	12.355	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	245	ALA	0	-0.005	-0.006	15.915	0.022	0.022	0.000	0.000	0.000	0.000
245	A	246	TYR	0	-0.025	-0.049	17.362	0.016	0.016	0.000	0.000	0.000	0.000
246	A	247	GLY	0	0.012	0.007	20.278	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	248	HIS	1	0.720	0.829	22.992	0.186	0.186	0.000	0.000	0.000	0.000
248	A	249	THR	0	0.036	0.026	26.037	0.004	0.004	0.000	0.000	0.000	0.000
249	A	250	PHE	0	0.025	-0.006	27.530	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	251	ILE	0	0.009	0.017	32.534	0.004	0.004	0.000	0.000	0.000	0.000
251	A	252	LEU	0	-0.006	-0.011	34.097	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	253	SER	0	-0.038	-0.038	37.317	0.002	0.002	0.000	0.000	0.000	0.000
253	A	254	ASP	-1	-0.815	-0.896	39.818	-0.047	-0.047	0.000	0.000	0.000	0.000
254	A	255	PRO	0	0.012	0.008	39.170	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	256	SER	0	-0.045	-0.029	39.394	0.002	0.002	0.000	0.000	0.000	0.000
256	A	257	LYS	1	0.779	0.881	38.170	0.054	0.054	0.000	0.000	0.000	0.000
257	A	258	THR	0	0.042	0.014	34.217	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	259	GLY	0	0.051	0.048	32.015	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	260	ILE	0	-0.023	-0.009	26.637	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	261	GLY	0	0.003	0.008	30.233	0.004	0.004	0.000	0.000	0.000	0.000
261	A	262	ALA	0	-0.040	-0.003	32.303	0.005	0.005	0.000	0.000	0.000	0.000
262	A	263	PRO	0	-0.010	-0.009	34.736	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	264	THR	0	-0.031	-0.022	33.299	0.000	0.000	0.000	0.000	0.000	0.000
264	A	265	ILE	0	-0.062	-0.025	36.685	0.002	0.002	0.000	0.000	0.000	0.000
265	A	266	SER	0	-0.023	-0.019	36.487	0.002	0.002	0.000	0.000	0.000	0.000
266	A	267	THR	0	0.005	-0.003	31.622	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	268	GLY	0	0.009	0.021	32.336	0.007	0.007	0.000	0.000	0.000	0.000
268	A	269	PRO	0	-0.013	-0.008	33.646	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	270	PRO	0	-0.005	0.005	32.096	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	271	GLY	0	0.055	0.034	30.401	0.006	0.006	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.876	0.932	31.463	0.079	0.079	0.000	0.000	0.000	0.000
272	A	273	TYR	0	0.005	-0.019	28.697	0.007	0.007	0.000	0.000	0.000	0.000
273	A	274	THR	0	-0.016	-0.019	26.752	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-1.001	-0.975	28.536	-0.101	-0.101	0.000	0.000	0.000	0.000
275	A	276	GLU	-1	-0.833	-0.918	27.209	-0.158	-0.158	0.000	0.000	0.000	0.000
276	A	277	SER	0	-0.039	-0.016	30.170	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	278	GLY	0	0.024	0.010	30.122	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	279	LEU	0	-0.078	-0.013	23.408	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	280	LEU	0	0.042	0.035	25.502	0.010	0.010	0.000	0.000	0.000	0.000
280	A	281	ALA	0	0.035	0.014	22.818	-0.015	-0.015	0.000	0.000	0.000	0.000
281	A	282	TYR	0	0.039	-0.016	19.819	0.017	0.017	0.000	0.000	0.000	0.000
282	A	283	TYR	0	-0.018	-0.020	21.911	0.019	0.019	0.000	0.000	0.000	0.000
283	A	284	GLU	-1	-0.787	-0.900	24.197	-0.113	-0.113	0.000	0.000	0.000	0.000
284	A	285	VAL	0	0.003	0.004	24.206	0.010	0.010	0.000	0.000	0.000	0.000
285	A	286	CYS	0	-0.068	-0.026	22.951	0.011	0.011	0.000	0.000	0.000	0.000
286	A	287	THR	0	0.000	0.018	26.525	0.010	0.010	0.000	0.000	0.000	0.000
287	A	288	PHE	0	0.012	0.008	29.143	0.007	0.007	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.019	-0.015	25.598	0.006	0.006	0.000	0.000	0.000	0.000
289	A	290	ASN	0	-0.094	-0.053	28.770	0.011	0.011	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.999	-0.999	31.832	-0.059	-0.059	0.000	0.000	0.000	0.000
291	A	292	GLY	0	-0.028	-0.022	33.778	0.002	0.002	0.000	0.000	0.000	0.000
292	A	293	ALA	0	-0.075	-0.007	31.188	0.002	0.002	0.000	0.000	0.000	0.000
293	A	294	THR	0	-0.042	-0.022	32.149	0.004	0.004	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.835	-0.915	24.713	-0.070	-0.070	0.000	0.000	0.000	0.000
295	A	296	VAL	0	-0.046	-0.026	27.986	0.009	0.009	0.000	0.000	0.000	0.000
296	A	297	TRP	0	-0.067	-0.045	18.507	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	298	ASP	-1	-0.807	-0.912	24.161	-0.087	-0.087	0.000	0.000	0.000	0.000
298	A	299	ALA	0	-0.009	-0.020	22.359	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	300	PRO	0	-0.044	-0.019	21.461	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	301	GLN	0	-0.028	-0.032	20.423	-0.026	-0.026	0.000	0.000	0.000	0.000
301	A	302	GLU	-1	-0.871	-0.942	17.450	-0.043	-0.043	0.000	0.000	0.000	0.000
302	A	303	VAL	0	-0.013	-0.013	18.119	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	304	PRO	0	-0.072	-0.013	20.213	0.013	0.013	0.000	0.000	0.000	0.000
304	A	305	TYR	0	0.044	0.019	23.167	-0.010	-0.010	0.000	0.000	0.000	0.000
305	A	306	ALA	0	-0.004	0.001	26.195	0.010	0.010	0.000	0.000	0.000	0.000
306	A	307	TYR	0	-0.001	-0.010	29.121	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	308	GLN	0	0.033	0.020	32.672	0.006	0.006	0.000	0.000	0.000	0.000
308	A	309	GLY	0	0.004	0.022	35.706	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	310	ASN	0	-0.043	-0.030	37.963	0.000	0.000	0.000	0.000	0.000	0.000
310	A	311	GLU	-1	-0.836	-0.910	32.577	-0.093	-0.093	0.000	0.000	0.000	0.000
311	A	312	TRP	0	-0.018	-0.021	26.934	0.001	0.001	0.000	0.000	0.000	0.000
312	A	313	VAL	0	0.026	-0.003	25.802	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	314	GLY	0	0.072	0.051	25.030	0.007	0.007	0.000	0.000	0.000	0.000
314	A	315	TYR	0	-0.092	-0.089	21.525	-0.016	-0.016	0.000	0.000	0.000	0.000
315	A	316	ASP	-1	-0.721	-0.813	16.037	-0.231	-0.231	0.000	0.000	0.000	0.000
316	A	317	ASN	0	0.035	0.004	18.018	0.008	0.008	0.000	0.000	0.000	0.000
317	A	318	VAL	0	0.049	0.021	15.666	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	319	ARG	1	0.919	0.977	15.293	0.023	0.023	0.000	0.000	0.000	0.000
319	A	320	SER	0	0.012	-0.011	15.836	0.042	0.042	0.000	0.000	0.000	0.000
320	A	321	PHE	0	0.030	0.006	11.858	-0.015	-0.015	0.000	0.000	0.000	0.000
321	A	322	LYS	1	0.817	0.883	11.073	-0.278	-0.278	0.000	0.000	0.000	0.000
322	A	323	LEU	0	-0.027	-0.013	11.291	0.155	0.155	0.000	0.000	0.000	0.000
323	A	324	LYS	1	0.840	0.913	10.983	0.312	0.312	0.000	0.000	0.000	0.000
324	A	325	ALA	0	0.019	0.008	7.427	-0.097	-0.097	0.000	0.000	0.000	0.000
325	A	326	GLN	0	-0.098	-0.070	6.738	0.839	0.839	0.000	0.000	0.000	0.000
326	A	327	TRP	0	0.041	0.012	7.140	-0.035	-0.035	0.000	0.000	0.000	0.000
327	A	328	LEU	0	-0.015	-0.008	2.953	-1.383	-0.292	0.332	-0.351	-1.072	0.003
328	A	329	LYS	1	0.826	0.915	2.610	-8.325	-5.401	3.124	-1.514	-4.535	0.014
329	A	330	ASP	-1	-0.862	-0.913	3.350	-3.324	-2.646	0.014	-0.146	-0.547	-0.002
330	A	331	ASN	0	-0.092	-0.039	6.050	-0.227	-0.227	0.000	0.000	0.000	0.000
331	A	332	ASN	0	-0.073	-0.039	3.359	-0.530	-0.150	0.014	-0.090	-0.304	0.000
332	A	333	LEU	0	-0.014	0.024	3.541	0.833	1.443	0.010	-0.166	-0.454	-0.001
333	A	334	GLY	0	0.067	0.032	2.601	-7.841	-4.716	1.572	-1.814	-2.883	-0.026
334	A	335	GLY	0	-0.025	-0.020	2.520	-3.808	-1.052	2.225	-2.279	-2.702	-0.017
335	A	336	ALA	0	-0.019	0.006	3.303	0.914	0.855	0.028	0.323	-0.292	0.000
336	A	337	VAL	0	-0.011	-0.006	6.185	-0.131	-0.131	0.000	0.000	0.000	0.000
337	A	338	VAL	0	0.014	0.014	9.391	0.100	0.100	0.000	0.000	0.000	0.000
338	A	339	TRP	0	-0.035	-0.008	12.041	0.018	0.018	0.000	0.000	0.000	0.000
339	A	340	PRO	0	0.052	0.019	15.455	0.014	0.014	0.000	0.000	0.000	0.000
340	A	341	LEU	0	0.058	0.001	14.065	0.015	0.015	0.000	0.000	0.000	0.000
341	A	342	ASP	-1	-0.809	-0.885	16.543	-0.210	-0.210	0.000	0.000	0.000	0.000
342	A	343	MET	0	-0.028	0.001	19.306	0.021	0.021	0.000	0.000	0.000	0.000
343	A	344	ASP	-1	-0.670	-0.827	15.816	-0.258	-0.258	0.000	0.000	0.000	0.000
344	A	345	ASP	-1	-0.784	-0.907	18.803	-0.111	-0.111	0.000	0.000	0.000	0.000
345	A	346	PHE	0	-0.029	-0.025	19.907	0.004	0.004	0.000	0.000	0.000	0.000
346	A	347	SER	0	0.001	0.000	20.913	0.002	0.002	0.000	0.000	0.000	0.000
347	A	348	GLY	0	-0.031	0.000	23.003	0.010	0.010	0.000	0.000	0.000	0.000
348	A	349	SER	0	-0.029	-0.032	23.738	0.011	0.011	0.000	0.000	0.000	0.000
349	A	350	PHE	0	-0.030	-0.007	25.527	0.007	0.007	0.000	0.000	0.000	0.000
350	A	352	HIS	0	0.003	0.019	25.026	0.009	0.009	0.000	0.000	0.000	0.000
351	A	353	GLN	0	0.000	0.013	20.244	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	354	ARG	1	0.906	0.946	19.863	0.072	0.072	0.000	0.000	0.000	0.000
353	A	355	HIS	0	0.049	0.023	19.443	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	356	PHE	0	-0.006	-0.001	15.518	-0.016	-0.016	0.000	0.000	0.000	0.000
355	A	357	PRO	0	0.016	0.034	15.424	-0.027	-0.027	0.000	0.000	0.000	0.000
356	A	358	LEU	0	0.006	0.021	14.503	0.012	0.012	0.000	0.000	0.000	0.000
357	A	359	THR	0	0.005	-0.045	11.013	-0.029	-0.029	0.000	0.000	0.000	0.000
358	A	360	SER	0	-0.034	-0.024	10.503	-0.104	-0.104	0.000	0.000	0.000	0.000
359	A	361	THR	0	-0.072	-0.035	11.197	0.024	0.024	0.000	0.000	0.000	0.000
360	A	362	LEU	0	-0.018	-0.003	7.118	0.099	0.099	0.000	0.000	0.000	0.000
361	A	363	LYS	1	0.901	0.967	6.361	0.316	0.316	0.000	0.000	0.000	0.000
362	A	364	GLY	0	-0.019	-0.002	7.060	-0.194	-0.194	0.000	0.000	0.000	0.000
363	A	365	ASP	-1	-0.772	-0.870	7.215	0.453	0.453	0.000	0.000	0.000	0.000
364	A	366	LEU	0	-0.038	-0.019	2.307	-0.943	1.130	1.220	-0.835	-2.458	0.005
365	A	367	ASN	0	-0.068	-0.032	2.579	-6.996	-3.484	1.180	-1.856	-2.836	-0.023
366	A	368	ILE	0	0.000	0.017	3.007	-0.800	-0.225	0.082	-0.127	-0.531	-0.001
367	A	369	HIS	0	-0.034	-0.037	5.999	0.484	0.484	0.000	0.000	0.000	0.000
368	A	370	SER	0	-0.030	-0.013	8.688	0.128	0.128	0.000	0.000	0.000	0.000
369	A	371	ALA	0	0.031	0.012	10.013	0.015	0.015	0.000	0.000	0.000	0.000
370	A	372	SER	0	-0.057	-0.028	12.920	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)