FMO DATABASE

FMODB ID: R88R8

Calculation Name: 2INF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2INF

Chain ID: A

ChEMBL ID:

UniProt ID: P32395

Base Structure: X-ray

Registration Date: 2023-09-21

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	344
LigandResidueName
LigandFragmentNumber	0
LigandCharge	DLY=1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5646901.007255
FMO2-HF: Nuclear repulsion	5511979.053471
FMO2-HF: Total energy	-134921.953784
FMO2-MP2: Total energy	-135316.810189

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:6:THR)

Summations of interaction energy for fragment #1(A:6:THR)

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.
-1.235	1.576	0.287	-1.281	-1.815	-0.008

Interaction energy analysis for fragmet #1(A:6:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / 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	8	ASN	0	0.007	0.012	2.852	-2.735	-0.249	0.288	-1.232	-1.541	-0.008
4	A	9	GLU	-1	-0.822	-0.948	5.061	0.054	0.113	-0.001	-0.001	-0.056	0.000
5	A	10	THR	0	-0.024	-0.018	7.164	0.415	0.415	0.000	0.000	0.000	0.000
6	A	11	PHE	0	0.023	-0.005	9.525	0.188	0.188	0.000	0.000	0.000	0.000
7	A	12	LEU	0	0.016	0.007	10.576	0.132	0.132	0.000	0.000	0.000	0.000
8	A	13	LYS	1	0.908	0.977	8.112	0.769	0.769	0.000	0.000	0.000	0.000
9	A	14	ALA	0	0.049	0.037	12.807	0.078	0.078	0.000	0.000	0.000	0.000
10	A	15	ALA	0	-0.016	-0.014	15.233	0.064	0.064	0.000	0.000	0.000	0.000
11	A	16	ARG	1	0.825	0.896	11.253	0.354	0.354	0.000	0.000	0.000	0.000
12	A	17	GLY	0	-0.014	-0.009	17.902	0.032	0.032	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.882	-0.917	13.314	-0.211	-0.211	0.000	0.000	0.000	0.000
14	A	19	LYS	1	0.836	0.894	15.119	0.169	0.169	0.000	0.000	0.000	0.000
15	A	20	ALA	0	-0.034	-0.021	11.189	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	21	ASP	-1	-0.888	-0.948	9.255	-0.580	-0.580	0.000	0.000	0.000	0.000
17	A	22	HIS	0	-0.041	-0.025	8.689	0.144	0.144	0.000	0.000	0.000	0.000
18	A	23	THR	0	-0.002	-0.013	13.301	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	24	PRO	0	-0.040	-0.002	12.442	-0.060	-0.060	0.000	0.000	0.000	0.000
20	A	25	VAL	0	-0.009	-0.016	14.075	0.114	0.114	0.000	0.000	0.000	0.000
21	A	26	TRP	0	-0.032	-0.023	15.338	-0.068	-0.068	0.000	0.000	0.000	0.000
22	A	27	TYR	0	0.006	-0.030	17.851	0.062	0.062	0.000	0.000	0.000	0.000
23	A	28	MET	0	-0.013	0.015	21.518	0.011	0.011	0.000	0.000	0.000	0.000
24	A	29	ARG	1	0.930	0.949	24.060	0.176	0.176	0.000	0.000	0.000	0.000
25	A	30	GLN	0	0.049	0.041	16.610	0.005	0.005	0.000	0.000	0.000	0.000
26	A	31	ALA	0	0.047	0.036	20.346	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	32	GLY	0	-0.008	-0.017	22.165	0.023	0.023	0.000	0.000	0.000	0.000
28	A	33	ARG	1	0.952	0.957	25.839	0.131	0.131	0.000	0.000	0.000	0.000
29	A	34	SER	0	0.046	0.052	25.169	0.014	0.014	0.000	0.000	0.000	0.000
30	A	35	GLN	0	0.025	0.021	20.336	0.019	0.019	0.000	0.000	0.000	0.000
31	A	36	PRO	0	0.004	-0.016	25.191	0.020	0.020	0.000	0.000	0.000	0.000
32	A	37	GLU	-1	-0.838	-0.939	21.928	-0.227	-0.227	0.000	0.000	0.000	0.000
33	A	38	TYR	0	0.027	0.025	24.539	0.021	0.021	0.000	0.000	0.000	0.000
34	A	39	ARG	1	0.825	0.898	25.848	0.180	0.180	0.000	0.000	0.000	0.000
35	A	40	LYS	1	0.938	0.972	27.685	0.163	0.163	0.000	0.000	0.000	0.000
36	A	41	LEU	0	0.027	0.030	24.247	0.011	0.011	0.000	0.000	0.000	0.000
37	A	42	LYS	1	0.893	0.925	28.139	0.119	0.119	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.997	-1.000	30.508	-0.085	-0.085	0.000	0.000	0.000	0.000
39	A	44	LYS	1	0.943	0.995	29.291	0.077	0.077	0.000	0.000	0.000	0.000
40	A	45	TYR	0	0.005	-0.010	28.017	0.005	0.005	0.000	0.000	0.000	0.000
41	A	46	GLY	0	0.043	0.034	31.846	0.007	0.007	0.000	0.000	0.000	0.000
42	A	47	LEU	0	-0.052	-0.054	31.040	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	48	PHE	0	0.031	0.034	30.962	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	49	GLU	-1	-0.771	-0.881	30.045	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	50	ILE	0	0.006	0.020	25.663	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	51	THR	0	-0.091	-0.071	26.345	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	52	HIS	1	0.843	0.922	28.321	0.062	0.062	0.000	0.000	0.000	0.000
48	A	53	GLN	0	0.023	0.017	26.694	0.016	0.016	0.000	0.000	0.000	0.000
49	A	54	PRO	0	0.039	0.033	23.035	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	55	GLU	-1	-0.867	-0.942	20.851	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	56	LEU	0	-0.094	-0.037	21.481	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	57	CYS	0	-0.041	-0.032	22.412	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	58	ALA	0	0.056	0.038	17.751	-0.034	-0.034	0.000	0.000	0.000	0.000
54	A	59	TYR	0	0.019	0.012	17.637	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	60	VAL	0	-0.032	-0.025	18.572	-0.041	-0.041	0.000	0.000	0.000	0.000
56	A	61	THR	0	-0.034	-0.030	16.595	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	62	ARG	1	0.876	0.921	13.498	0.149	0.149	0.000	0.000	0.000	0.000
58	A	63	LEU	0	-0.001	0.011	14.550	-0.084	-0.084	0.000	0.000	0.000	0.000
59	A	64	PRO	0	-0.011	0.000	16.079	-0.047	-0.047	0.000	0.000	0.000	0.000
60	A	65	VAL	0	-0.009	0.004	10.570	-0.046	-0.046	0.000	0.000	0.000	0.000
61	A	66	GLU	-1	-0.859	-0.912	11.909	-0.499	-0.499	0.000	0.000	0.000	0.000
62	A	67	GLN	0	-0.048	-0.013	13.004	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	68	TYR	0	-0.063	-0.050	15.511	0.044	0.044	0.000	0.000	0.000	0.000
64	A	69	GLY	0	0.042	0.041	11.595	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	70	VAL	0	-0.081	-0.037	12.085	-0.081	-0.081	0.000	0.000	0.000	0.000
66	A	71	ASP	-1	-0.745	-0.846	10.620	-1.377	-1.377	0.000	0.000	0.000	0.000
67	A	72	ALA	0	0.020	0.006	11.176	-0.055	-0.055	0.000	0.000	0.000	0.000
68	A	73	ALA	0	0.025	0.027	13.587	0.039	0.039	0.000	0.000	0.000	0.000
69	A	74	ILE	0	-0.047	-0.012	15.530	0.030	0.030	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.021	0.003	19.207	0.008	0.008	0.000	0.000	0.000	0.000
71	A	76	TYR	0	-0.013	0.001	20.604	0.014	0.014	0.000	0.000	0.000	0.000
72	A	77	LYS	1	0.853	0.913	23.013	0.141	0.141	0.000	0.000	0.000	0.000
73	A	78	ASP	-1	-0.843	-0.925	26.415	-0.101	-0.101	0.000	0.000	0.000	0.000
74	A	79	ILE	0	-0.049	-0.012	30.018	0.003	0.003	0.000	0.000	0.000	0.000
75	A	80	MET	0	-0.022	-0.009	31.173	0.004	0.004	0.000	0.000	0.000	0.000
76	A	81	THR	0	-0.052	-0.037	29.143	0.007	0.007	0.000	0.000	0.000	0.000
77	A	82	PRO	0	0.007	0.000	31.196	0.006	0.006	0.000	0.000	0.000	0.000
78	A	83	LEU	0	0.006	-0.006	33.498	0.005	0.005	0.000	0.000	0.000	0.000
79	A	84	PRO	0	0.064	0.020	35.960	0.004	0.004	0.000	0.000	0.000	0.000
80	A	85	SER	0	-0.035	-0.008	35.323	0.002	0.002	0.000	0.000	0.000	0.000
81	A	86	ILE	0	-0.058	-0.012	37.560	0.003	0.003	0.000	0.000	0.000	0.000
82	A	87	GLY	0	0.034	0.017	40.088	0.001	0.001	0.000	0.000	0.000	0.000
83	A	88	VAL	0	-0.078	-0.034	40.271	0.000	0.000	0.000	0.000	0.000	0.000
84	A	89	ASP	-1	-0.885	-0.951	40.776	-0.037	-0.037	0.000	0.000	0.000	0.000
85	A	90	DVA	0	-0.028	-0.012	37.531	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	91	GLU	-1	-0.742	-0.831	39.375	-0.044	-0.044	0.000	0.000	0.000	0.000
87	A	92	ILE	0	-0.005	0.000	40.181	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	93	DLY	1	0.792	0.863	39.757	0.045	0.045	0.000	0.000	0.000	0.000
89	A	94	DSG	0	-0.028	-0.023	36.139	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	95	GLY	0	-0.013	-0.006	37.854	0.001	0.001	0.000	0.000	0.000	0.000
91	A	96	ILE	0	-0.032	-0.004	37.744	0.001	0.001	0.000	0.000	0.000	0.000
92	A	97	GLY	0	-0.012	-0.020	37.316	0.004	0.004	0.000	0.000	0.000	0.000
93	A	98	PRO	0	0.073	0.034	34.607	0.003	0.003	0.000	0.000	0.000	0.000
94	A	99	VAL	0	-0.037	-0.030	37.948	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	100	ILE	0	0.002	-0.005	40.318	0.002	0.002	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.851	-0.904	43.519	-0.039	-0.039	0.000	0.000	0.000	0.000
97	A	102	GLN	0	-0.071	-0.044	46.832	0.002	0.002	0.000	0.000	0.000	0.000
98	A	103	PRO	0	-0.044	-0.028	46.897	0.000	0.000	0.000	0.000	0.000	0.000
99	A	104	ILE	0	-0.003	-0.003	45.111	0.003	0.003	0.000	0.000	0.000	0.000
100	A	105	ARG	1	0.895	0.947	48.202	0.035	0.035	0.000	0.000	0.000	0.000
101	A	106	SER	0	-0.040	-0.037	51.717	0.001	0.001	0.000	0.000	0.000	0.000
102	A	107	LEU	0	0.072	0.022	50.275	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	108	ALA	0	0.062	0.028	50.780	0.000	0.000	0.000	0.000	0.000	0.000
104	A	109	ASP	-1	-0.823	-0.894	49.182	-0.028	-0.028	0.000	0.000	0.000	0.000
105	A	110	ILE	0	0.002	0.008	45.357	0.000	0.000	0.000	0.000	0.000	0.000
106	A	111	GLU	-1	-0.924	-0.977	46.543	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	112	LYS	1	0.822	0.911	48.067	0.027	0.027	0.000	0.000	0.000	0.000
108	A	113	LEU	0	-0.030	0.009	42.671	0.000	0.000	0.000	0.000	0.000	0.000
109	A	114	GLY	0	0.020	0.014	42.625	0.002	0.002	0.000	0.000	0.000	0.000
110	A	115	GLN	0	-0.064	-0.048	38.345	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	116	ILE	0	-0.003	0.004	32.281	0.000	0.000	0.000	0.000	0.000	0.000
112	A	117	ASP	-1	-0.882	-0.936	33.614	0.010	0.010	0.000	0.000	0.000	0.000
113	A	118	PRO	0	-0.041	-0.025	29.172	0.001	0.001	0.000	0.000	0.000	0.000
114	A	119	GLU	-1	-0.886	-0.961	26.803	0.034	0.034	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.038	-0.011	30.311	0.007	0.007	0.000	0.000	0.000	0.000
116	A	121	ASP	-1	-0.823	-0.913	33.393	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	122	VAL	0	-0.106	-0.062	29.152	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	123	PRO	0	0.083	0.046	28.466	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	124	TYR	0	0.073	0.027	26.706	0.000	0.000	0.000	0.000	0.000	0.000
120	A	125	VAL	0	-0.018	-0.002	24.135	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	126	LEU	0	-0.004	-0.002	23.182	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	127	GLU	-1	-0.918	-0.964	22.019	0.042	0.042	0.000	0.000	0.000	0.000
123	A	128	THR	0	-0.019	-0.020	20.164	0.008	0.008	0.000	0.000	0.000	0.000
124	A	129	ILE	0	-0.048	-0.022	18.318	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	130	LYS	1	0.909	0.971	17.127	-0.054	-0.054	0.000	0.000	0.000	0.000
126	A	131	LEU	0	0.022	0.021	16.616	0.035	0.035	0.000	0.000	0.000	0.000
127	A	132	LEU	0	-0.030	-0.023	14.676	0.017	0.017	0.000	0.000	0.000	0.000
128	A	133	VAL	0	-0.059	-0.031	12.593	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	134	ASN	0	-0.060	-0.025	11.726	0.087	0.087	0.000	0.000	0.000	0.000
130	A	135	GLU	-1	-0.960	-0.978	12.374	0.379	0.379	0.000	0.000	0.000	0.000
131	A	136	GLN	0	-0.018	-0.004	11.404	-0.040	-0.040	0.000	0.000	0.000	0.000
132	A	137	LEU	0	-0.038	-0.008	9.542	-0.085	-0.085	0.000	0.000	0.000	0.000
133	A	138	ASN	0	-0.019	-0.015	4.319	1.307	1.573	0.000	-0.048	-0.218	0.000
134	A	139	VAL	0	-0.010	0.009	6.323	-1.264	-1.264	0.000	0.000	0.000	0.000
135	A	140	PRO	0	0.003	0.006	8.914	0.327	0.327	0.000	0.000	0.000	0.000
136	A	141	LEU	0	0.002	0.007	11.582	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	142	ILE	0	0.004	0.004	15.161	0.044	0.044	0.000	0.000	0.000	0.000
138	A	143	GLY	0	0.078	0.028	18.064	0.016	0.016	0.000	0.000	0.000	0.000
139	A	144	PHE	0	-0.046	-0.035	21.275	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	145	SER	0	0.041	0.029	24.591	0.021	0.021	0.000	0.000	0.000	0.000
141	A	146	GLY	0	0.018	0.014	28.304	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	147	ALA	0	0.022	0.019	31.264	0.006	0.006	0.000	0.000	0.000	0.000
143	A	148	PRO	0	0.063	0.014	33.057	0.001	0.001	0.000	0.000	0.000	0.000
144	A	149	PHE	0	0.055	0.040	36.659	0.004	0.004	0.000	0.000	0.000	0.000
145	A	150	THR	0	-0.024	-0.029	34.248	0.001	0.001	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.003	-0.003	33.446	0.002	0.002	0.000	0.000	0.000	0.000
147	A	152	ALA	0	0.053	0.024	37.436	0.004	0.004	0.000	0.000	0.000	0.000
148	A	153	SER	0	-0.020	-0.020	40.029	0.003	0.003	0.000	0.000	0.000	0.000
149	A	154	TYR	0	-0.051	-0.026	35.101	0.001	0.001	0.000	0.000	0.000	0.000
150	A	155	MET	0	0.001	0.017	40.182	0.004	0.004	0.000	0.000	0.000	0.000
151	A	156	THR	0	-0.036	-0.009	43.136	0.005	0.005	0.000	0.000	0.000	0.000
152	A	157	GLU	-1	-0.831	-0.886	44.486	-0.058	-0.058	0.000	0.000	0.000	0.000
153	A	158	GLY	0	0.019	0.032	45.185	0.003	0.003	0.000	0.000	0.000	0.000
154	A	159	GLY	0	-0.038	-0.014	44.361	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	160	PRO	0	-0.024	-0.013	43.169	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	161	SER	0	-0.009	-0.031	43.526	0.003	0.003	0.000	0.000	0.000	0.000
157	A	162	LYS	1	0.929	0.961	43.132	0.081	0.081	0.000	0.000	0.000	0.000
158	A	163	ASN	0	-0.010	-0.018	43.948	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	164	TYR	0	0.020	0.019	40.291	0.000	0.000	0.000	0.000	0.000	0.000
160	A	165	ASN	0	0.014	0.001	45.583	0.000	0.000	0.000	0.000	0.000	0.000
161	A	166	LYS	1	0.974	0.995	48.668	0.051	0.051	0.000	0.000	0.000	0.000
162	A	167	THR	0	0.041	-0.009	43.106	0.002	0.002	0.000	0.000	0.000	0.000
163	A	168	LYS	1	0.868	0.933	44.650	0.068	0.068	0.000	0.000	0.000	0.000
164	A	169	ALA	0	0.000	0.007	47.513	0.002	0.002	0.000	0.000	0.000	0.000
165	A	170	PHE	0	0.007	0.013	47.308	0.002	0.002	0.000	0.000	0.000	0.000
166	A	171	MET	0	-0.028	-0.001	44.984	0.001	0.001	0.000	0.000	0.000	0.000
167	A	172	TYR	0	-0.121	-0.079	48.035	0.001	0.001	0.000	0.000	0.000	0.000
168	A	173	SER	0	-0.045	-0.029	51.116	0.002	0.002	0.000	0.000	0.000	0.000
169	A	174	MET	0	-0.053	-0.022	51.452	0.002	0.002	0.000	0.000	0.000	0.000
170	A	175	PRO	0	0.060	0.038	49.389	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.887	-0.941	48.617	-0.029	-0.029	0.000	0.000	0.000	0.000
172	A	177	ALA	0	0.010	-0.007	48.788	0.000	0.000	0.000	0.000	0.000	0.000
173	A	178	TRP	0	0.008	0.000	41.898	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	179	ASN	0	0.026	-0.007	44.470	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	180	LEU	0	0.005	0.015	43.873	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	181	LEU	0	0.012	-0.004	42.407	0.000	0.000	0.000	0.000	0.000	0.000
177	A	182	MET	0	-0.060	-0.027	40.260	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	183	SER	0	0.023	0.006	39.121	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	184	LYS	1	0.832	0.921	39.389	0.024	0.024	0.000	0.000	0.000	0.000
180	A	185	LEU	0	0.006	0.003	37.057	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	186	ALA	0	-0.002	-0.005	35.121	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	187	ASP	-1	-0.839	-0.902	34.385	-0.030	-0.030	0.000	0.000	0.000	0.000
183	A	188	MET	0	-0.009	0.013	34.046	0.001	0.001	0.000	0.000	0.000	0.000
184	A	189	ILE	0	-0.028	-0.022	30.220	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	190	ILE	0	0.014	0.002	29.922	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	191	VAL	0	0.017	0.012	29.435	0.001	0.001	0.000	0.000	0.000	0.000
187	A	192	TYR	0	0.048	0.016	28.353	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	193	VAL	0	-0.018	-0.021	24.626	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	194	LYS	1	0.822	0.906	24.715	0.025	0.025	0.000	0.000	0.000	0.000
190	A	195	ALA	0	-0.017	0.000	24.781	0.009	0.009	0.000	0.000	0.000	0.000
191	A	196	GLN	0	-0.009	-0.014	22.399	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	197	ILE	0	0.019	0.011	19.793	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	198	LYS	1	0.943	0.971	19.648	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	199	ALA	0	-0.056	-0.014	20.394	0.024	0.024	0.000	0.000	0.000	0.000
195	A	200	GLY	0	0.026	0.002	16.656	0.022	0.022	0.000	0.000	0.000	0.000
196	A	201	ALA	0	-0.051	-0.018	15.730	-0.033	-0.033	0.000	0.000	0.000	0.000
197	A	202	LYS	1	0.894	0.947	9.224	0.406	0.406	0.000	0.000	0.000	0.000
198	A	203	ALA	0	0.010	0.014	15.740	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	204	ILE	0	-0.009	0.005	17.989	0.013	0.013	0.000	0.000	0.000	0.000
200	A	205	GLN	0	0.020	0.010	21.506	-0.023	-0.023	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.014	-0.014	23.520	0.013	0.013	0.000	0.000	0.000	0.000
202	A	207	PHE	0	-0.010	-0.009	24.453	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	208	ASP	-1	-0.781	-0.909	29.215	-0.084	-0.084	0.000	0.000	0.000	0.000
204	A	209	SER	0	-0.035	-0.031	32.638	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	210	TRP	0	0.011	-0.005	33.736	0.000	0.000	0.000	0.000	0.000	0.000
206	A	211	VAL	0	0.026	0.030	35.271	0.005	0.005	0.000	0.000	0.000	0.000
207	A	212	GLY	0	0.042	0.030	37.366	0.003	0.003	0.000	0.000	0.000	0.000
208	A	213	ALA	0	-0.034	-0.012	38.584	0.003	0.003	0.000	0.000	0.000	0.000
209	A	214	LEU	0	-0.025	0.002	41.028	0.006	0.006	0.000	0.000	0.000	0.000
210	A	215	ASN	0	0.022	0.017	41.532	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	216	GLN	0	0.058	-0.002	39.885	0.003	0.003	0.000	0.000	0.000	0.000
212	A	217	ALA	0	-0.004	0.002	42.408	0.001	0.001	0.000	0.000	0.000	0.000
213	A	218	ASP	-1	-0.743	-0.868	44.850	-0.054	-0.054	0.000	0.000	0.000	0.000
214	A	219	TYR	0	0.039	0.013	34.582	0.002	0.002	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.831	0.884	40.264	0.066	0.066	0.000	0.000	0.000	0.000
216	A	221	THR	0	-0.046	-0.016	42.120	0.003	0.003	0.000	0.000	0.000	0.000
217	A	222	TYR	0	0.004	-0.009	43.826	0.003	0.003	0.000	0.000	0.000	0.000
218	A	223	ILE	0	-0.014	0.000	37.425	0.000	0.000	0.000	0.000	0.000	0.000
219	A	224	LYS	1	0.760	0.852	36.536	0.071	0.071	0.000	0.000	0.000	0.000
220	A	225	PRO	0	0.026	0.020	37.280	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	226	VAL	0	0.019	0.007	36.816	0.001	0.001	0.000	0.000	0.000	0.000
222	A	227	MET	0	-0.013	0.002	33.523	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	228	ASN	0	0.033	0.013	33.105	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	229	ARG	1	0.809	0.908	33.566	0.034	0.034	0.000	0.000	0.000	0.000
225	A	230	ILE	0	0.020	0.001	30.220	0.003	0.003	0.000	0.000	0.000	0.000
226	A	231	PHE	0	0.037	0.001	26.965	0.000	0.000	0.000	0.000	0.000	0.000
227	A	232	SER	0	-0.002	-0.014	28.755	0.001	0.001	0.000	0.000	0.000	0.000
228	A	233	GLU	-1	-0.860	-0.917	30.136	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.027	-0.019	26.032	0.006	0.006	0.000	0.000	0.000	0.000
230	A	235	ALA	0	0.048	0.033	25.161	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	236	LYS	1	0.787	0.887	24.890	0.021	0.021	0.000	0.000	0.000	0.000
232	A	237	GLU	-1	-0.870	-0.938	23.016	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	238	ASN	0	-0.109	-0.043	20.325	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.001	0.014	17.351	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	240	PRO	0	-0.009	-0.009	16.255	0.006	0.006	0.000	0.000	0.000	0.000
236	A	241	LEU	0	-0.025	-0.005	19.465	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	242	ILE	0	0.013	0.008	19.204	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	243	MET	0	-0.012	0.003	23.686	0.017	0.017	0.000	0.000	0.000	0.000
239	A	244	PHE	0	0.013	-0.002	26.453	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	245	GLY	0	0.036	0.019	28.299	0.009	0.009	0.000	0.000	0.000	0.000
241	A	246	VAL	0	-0.037	-0.010	31.763	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	247	GLY	0	-0.030	-0.019	33.397	0.008	0.008	0.000	0.000	0.000	0.000
243	A	248	ALA	0	0.039	0.010	34.083	0.009	0.009	0.000	0.000	0.000	0.000
244	A	249	SER	0	0.032	0.027	34.471	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	250	HIS	0	-0.065	-0.029	35.501	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	251	LEU	0	-0.058	-0.028	35.843	0.007	0.007	0.000	0.000	0.000	0.000
247	A	252	ALA	0	0.026	0.023	32.297	0.000	0.000	0.000	0.000	0.000	0.000
248	A	253	GLY	0	0.040	0.014	32.818	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	254	ASP	-1	-0.756	-0.848	34.627	-0.072	-0.072	0.000	0.000	0.000	0.000
250	A	255	TRP	0	0.008	-0.005	30.217	0.002	0.002	0.000	0.000	0.000	0.000
251	A	256	HIS	0	0.058	0.037	28.928	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	257	ASP	-1	-0.833	-0.898	31.089	-0.075	-0.075	0.000	0.000	0.000	0.000
253	A	258	LEU	0	-0.054	0.001	31.114	0.007	0.007	0.000	0.000	0.000	0.000
254	A	259	PRO	0	-0.049	-0.029	29.225	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	260	LEU	0	-0.043	-0.005	26.135	0.000	0.000	0.000	0.000	0.000	0.000
256	A	261	ASP	-1	-0.791	-0.908	21.612	-0.144	-0.144	0.000	0.000	0.000	0.000
257	A	262	VAL	0	-0.055	-0.028	19.916	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	263	VAL	0	-0.005	-0.009	23.299	0.012	0.012	0.000	0.000	0.000	0.000
259	A	264	GLY	0	-0.009	-0.004	25.415	-0.016	-0.016	0.000	0.000	0.000	0.000
260	A	265	LEU	0	-0.028	-0.012	26.256	0.020	0.020	0.000	0.000	0.000	0.000
261	A	266	ASP	-1	-0.768	-0.881	28.103	-0.154	-0.154	0.000	0.000	0.000	0.000
262	A	267	TRP	0	-0.004	-0.017	30.794	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	268	ARG	1	0.778	0.886	32.014	0.135	0.135	0.000	0.000	0.000	0.000
264	A	269	LEU	0	-0.031	0.012	31.964	0.009	0.009	0.000	0.000	0.000	0.000
265	A	270	GLY	0	0.074	0.050	30.996	-0.012	-0.012	0.000	0.000	0.000	0.000
266	A	271	ILE	0	0.029	0.010	24.865	0.007	0.007	0.000	0.000	0.000	0.000
267	A	272	ASP	-1	-0.841	-0.924	29.073	-0.148	-0.148	0.000	0.000	0.000	0.000
268	A	273	GLU	-1	-0.874	-0.932	31.548	-0.108	-0.108	0.000	0.000	0.000	0.000
269	A	274	ALA	0	0.012	-0.010	29.888	0.008	0.008	0.000	0.000	0.000	0.000
270	A	275	ARG	1	0.849	0.921	24.018	0.191	0.191	0.000	0.000	0.000	0.000
271	A	276	SER	0	-0.036	-0.013	31.223	0.010	0.010	0.000	0.000	0.000	0.000
272	A	277	LYS	1	0.767	0.873	34.333	0.112	0.112	0.000	0.000	0.000	0.000
273	A	278	GLY	0	-0.003	0.007	33.638	0.004	0.004	0.000	0.000	0.000	0.000
274	A	279	ILE	0	-0.052	-0.016	28.518	0.001	0.001	0.000	0.000	0.000	0.000
275	A	280	THR	0	0.001	-0.024	27.881	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	281	LYS	1	0.825	0.941	25.143	0.106	0.106	0.000	0.000	0.000	0.000
277	A	282	THR	0	-0.011	0.021	19.781	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	283	VAL	0	0.025	0.024	22.559	0.013	0.013	0.000	0.000	0.000	0.000
279	A	284	GLN	0	-0.006	-0.022	20.062	-0.060	-0.060	0.000	0.000	0.000	0.000
280	A	285	GLY	0	-0.043	-0.026	22.334	0.019	0.019	0.000	0.000	0.000	0.000
281	A	286	ASN	0	-0.049	-0.037	23.948	0.025	0.025	0.000	0.000	0.000	0.000
282	A	287	LEU	0	0.034	0.028	25.785	0.016	0.016	0.000	0.000	0.000	0.000
283	A	288	ASP	-1	-0.756	-0.868	27.788	-0.168	-0.168	0.000	0.000	0.000	0.000
284	A	289	PRO	0	-0.005	-0.007	28.909	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	290	SER	0	-0.061	-0.051	30.043	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	291	ILE	0	0.024	0.006	30.338	0.005	0.005	0.000	0.000	0.000	0.000
287	A	292	LEU	0	-0.042	-0.031	26.009	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	293	LEU	0	-0.031	-0.014	29.631	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	294	ALA	0	-0.051	-0.008	32.630	0.012	0.012	0.000	0.000	0.000	0.000
290	A	295	PRO	0	0.028	0.009	32.443	-0.009	-0.009	0.000	0.000	0.000	0.000
291	A	296	TRP	0	0.048	-0.006	23.656	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	297	GLU	-1	-0.877	-0.956	29.907	-0.179	-0.179	0.000	0.000	0.000	0.000
293	A	298	VAL	0	-0.019	-0.008	31.925	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	299	ILE	0	0.007	0.025	26.436	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	300	GLU	-1	-0.824	-0.879	26.073	-0.250	-0.250	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.005	-0.003	27.861	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	302	LYS	1	0.824	0.885	30.214	0.169	0.169	0.000	0.000	0.000	0.000
298	A	303	THR	0	-0.012	-0.023	23.360	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	304	LYS	1	0.850	0.918	25.458	0.211	0.211	0.000	0.000	0.000	0.000
300	A	305	GLU	-1	-0.804	-0.860	26.549	-0.166	-0.166	0.000	0.000	0.000	0.000
301	A	306	ILE	0	-0.004	-0.001	24.612	0.002	0.002	0.000	0.000	0.000	0.000
302	A	307	LEU	0	-0.025	-0.018	20.403	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	308	ASP	-1	-0.845	-0.907	23.603	-0.229	-0.229	0.000	0.000	0.000	0.000
304	A	309	GLN	0	0.027	0.022	25.968	0.009	0.009	0.000	0.000	0.000	0.000
305	A	310	GLY	0	0.004	-0.014	23.355	0.008	0.008	0.000	0.000	0.000	0.000
306	A	311	MET	0	-0.136	-0.061	19.888	-0.026	-0.026	0.000	0.000	0.000	0.000
307	A	312	GLU	-1	-0.858	-0.904	22.094	-0.174	-0.174	0.000	0.000	0.000	0.000
308	A	313	SER	0	-0.073	-0.024	22.863	0.019	0.019	0.000	0.000	0.000	0.000
309	A	314	ASP	-1	-0.794	-0.918	17.502	-0.288	-0.288	0.000	0.000	0.000	0.000
310	A	315	GLY	0	0.020	0.013	18.002	-0.040	-0.040	0.000	0.000	0.000	0.000
311	A	316	PHE	0	-0.047	-0.019	18.649	0.021	0.021	0.000	0.000	0.000	0.000
312	A	317	ILE	0	0.026	0.021	16.372	-0.053	-0.053	0.000	0.000	0.000	0.000
313	A	318	PHE	0	0.047	0.023	18.226	0.053	0.053	0.000	0.000	0.000	0.000
314	A	319	ASN	0	0.080	0.031	19.366	-0.015	-0.015	0.000	0.000	0.000	0.000
315	A	320	LEU	0	0.008	-0.006	22.064	0.013	0.013	0.000	0.000	0.000	0.000
316	A	321	GLY	0	-0.016	0.007	25.594	0.001	0.001	0.000	0.000	0.000	0.000
317	A	322	HIS	0	0.033	-0.033	27.984	0.015	0.015	0.000	0.000	0.000	0.000
318	A	323	GLY	0	-0.041	-0.013	27.284	-0.017	-0.017	0.000	0.000	0.000	0.000
319	A	324	VAL	0	0.039	0.012	24.142	0.010	0.010	0.000	0.000	0.000	0.000
320	A	325	PHE	0	-0.039	-0.009	27.507	0.011	0.011	0.000	0.000	0.000	0.000
321	A	326	PRO	0	-0.065	-0.069	29.693	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	327	ASP	-1	-0.882	-0.946	30.441	-0.158	-0.158	0.000	0.000	0.000	0.000
323	A	328	VAL	0	0.015	0.036	26.492	0.000	0.000	0.000	0.000	0.000	0.000
324	A	329	SER	0	0.017	0.003	27.524	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	330	PRO	0	0.055	0.012	22.752	-0.014	-0.014	0.000	0.000	0.000	0.000
326	A	331	GLU	-1	-0.802	-0.889	22.416	-0.379	-0.379	0.000	0.000	0.000	0.000
327	A	332	VAL	0	-0.014	0.004	23.474	-0.022	-0.022	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.006	0.010	21.312	-0.014	-0.014	0.000	0.000	0.000	0.000
329	A	334	LYS	1	0.862	0.933	18.230	0.362	0.362	0.000	0.000	0.000	0.000
330	A	335	LYS	1	0.859	0.955	18.924	0.237	0.237	0.000	0.000	0.000	0.000
331	A	336	LEU	0	-0.016	-0.015	20.799	-0.010	-0.010	0.000	0.000	0.000	0.000
332	A	337	THR	0	0.041	0.013	15.110	0.003	0.003	0.000	0.000	0.000	0.000
333	A	338	ALA	0	-0.018	0.008	16.019	-0.055	-0.055	0.000	0.000	0.000	0.000
334	A	339	PHE	0	0.040	0.019	17.087	0.001	0.001	0.000	0.000	0.000	0.000
335	A	340	VAL	0	0.023	0.008	17.424	0.010	0.010	0.000	0.000	0.000	0.000
336	A	341	HIS	1	0.826	0.916	11.766	1.028	1.028	0.000	0.000	0.000	0.000
337	A	342	GLU	-1	-0.899	-0.951	15.405	-0.512	-0.512	0.000	0.000	0.000	0.000
338	A	343	TYR	0	-0.111	-0.085	17.121	0.034	0.034	0.000	0.000	0.000	0.000
339	A	344	SER	0	-0.006	-0.039	16.582	0.008	0.008	0.000	0.000	0.000	0.000
340	A	345	GLN	0	0.023	0.006	12.892	-0.052	-0.052	0.000	0.000	0.000	0.000
341	A	346	ASN	0	-0.059	-0.017	15.762	0.053	0.053	0.000	0.000	0.000	0.000
342	A	347	LYS	1	0.879	0.930	18.786	0.251	0.251	0.000	0.000	0.000	0.000
343	A	348	LYS	1	0.869	0.946	15.692	0.397	0.397	0.000	0.000	0.000	0.000
344	A	349	MET	0	-0.072	-0.007	15.864	0.027	0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:THR)