FMO DATABASE

FMODB ID: NN29Q

Calculation Name: 1C4X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1C4X

Chain ID: A

ChEMBL ID:

UniProt ID: Q75WN8

Base Structure: X-ray

Registration Date: 2023-09-22

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	281
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4061740.71606
FMO2-HF: Nuclear repulsion	3951269.08722
FMO2-HF: Total energy	-110471.62884
FMO2-MP2: Total energy	-110791.016571

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:3:THR)

Summations of interaction energy for fragment #1(A:3: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.
-10.126	-6.895	0.023	-1.656	-1.596	0.001

Interaction energy analysis for fragmet #1(A:3:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.010

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	5	GLU	-1	-0.949	-0.976	3.291	-2.891	0.182	0.025	-1.616	-1.481	0.001
4	A	6	ILE	0	-0.027	-0.024	5.652	0.210	0.210	0.000	0.000	0.000	0.000
5	A	7	ILE	0	-0.032	-0.004	8.833	0.348	0.348	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.799	-0.906	11.945	-0.463	-0.463	0.000	0.000	0.000	0.000
7	A	9	LYS	1	0.909	0.966	14.705	0.632	0.632	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.967	0.980	18.155	0.231	0.231	0.000	0.000	0.000	0.000
9	A	11	PHE	0	-0.024	-0.006	16.796	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	12	PRO	0	-0.010	0.006	22.829	0.025	0.025	0.000	0.000	0.000	0.000
11	A	13	SER	0	0.016	0.038	25.505	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.007	-0.001	27.285	0.012	0.012	0.000	0.000	0.000	0.000
13	A	15	THR	0	-0.024	-0.025	31.017	0.002	0.002	0.000	0.000	0.000	0.000
14	A	16	LEU	0	0.016	0.029	30.063	0.009	0.009	0.000	0.000	0.000	0.000
15	A	17	ALA	0	-0.002	0.012	26.200	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	18	SER	0	0.007	-0.057	23.450	0.003	0.003	0.000	0.000	0.000	0.000
17	A	19	HIS	0	-0.071	-0.038	17.763	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	20	ALA	0	-0.020	-0.020	18.544	0.009	0.009	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.017	0.001	13.322	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.011	-0.006	13.472	0.011	0.011	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.003	-0.009	8.964	-0.104	-0.104	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.088	0.056	9.282	0.167	0.167	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.877	-0.946	10.280	-1.196	-1.196	0.000	0.000	0.000	0.000
24	A	26	PRO	0	-0.044	-0.031	12.060	0.115	0.115	0.000	0.000	0.000	0.000
25	A	27	GLN	0	-0.009	0.014	15.063	0.191	0.191	0.000	0.000	0.000	0.000
26	A	28	SER	0	-0.075	-0.026	13.269	0.056	0.056	0.000	0.000	0.000	0.000
27	A	29	PRO	0	-0.004	-0.004	15.618	0.048	0.048	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.057	0.038	16.257	-0.116	-0.116	0.000	0.000	0.000	0.000
29	A	31	VAL	0	-0.003	0.001	15.905	0.077	0.077	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.015	0.006	17.609	-0.053	-0.053	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.002	-0.009	15.234	0.035	0.035	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.013	-0.016	19.668	0.023	0.023	0.000	0.000	0.000	0.000
33	A	35	HIS	0	-0.007	-0.004	21.364	0.005	0.005	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.055	0.037	22.913	0.015	0.015	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.028	-0.004	26.155	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.034	0.012	28.046	0.001	0.001	0.000	0.000	0.000	0.000
37	A	39	PRO	0	0.026	0.001	28.904	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	40	GLY	0	0.027	0.055	26.707	0.007	0.007	0.000	0.000	0.000	0.000
39	A	41	ALA	0	-0.008	0.022	24.531	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	42	HIS	0	0.014	-0.021	18.633	0.021	0.021	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.065	0.047	18.600	0.000	0.000	0.000	0.000	0.000	0.000
42	A	44	ALA	0	-0.011	-0.020	15.626	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.045	-0.028	16.214	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.019	-0.015	18.633	0.017	0.017	0.000	0.000	0.000	0.000
45	A	47	TRP	0	0.056	-0.012	15.281	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.909	0.975	10.625	0.471	0.471	0.000	0.000	0.000	0.000
47	A	49	PRO	0	-0.029	-0.038	10.770	-0.166	-0.166	0.000	0.000	0.000	0.000
48	A	50	ILE	0	0.051	0.042	10.373	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.035	0.002	9.418	-0.120	-0.120	0.000	0.000	0.000	0.000
50	A	52	PRO	0	-0.020	-0.010	4.789	-0.319	-0.287	-0.001	-0.003	-0.028	0.000
51	A	53	ASP	-1	-0.819	-0.918	6.506	-2.003	-2.003	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.045	-0.014	8.244	0.048	0.048	0.000	0.000	0.000	0.000
53	A	55	ALA	0	-0.011	-0.026	7.432	0.087	0.087	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.988	-0.978	4.189	-5.542	-5.416	-0.001	-0.037	-0.087	0.000
55	A	57	ASN	0	-0.111	-0.052	7.446	0.380	0.380	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.035	-0.031	11.148	0.318	0.318	0.000	0.000	0.000	0.000
57	A	59	PHE	0	0.007	0.028	11.834	-0.233	-0.233	0.000	0.000	0.000	0.000
58	A	60	VAL	0	0.015	-0.014	11.816	0.208	0.208	0.000	0.000	0.000	0.000
59	A	61	VAL	0	0.023	-0.002	14.420	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.008	0.004	16.203	0.084	0.084	0.000	0.000	0.000	0.000
61	A	63	PRO	0	0.001	0.001	17.866	0.012	0.012	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.797	-0.890	20.715	-0.345	-0.345	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.027	-0.009	22.688	0.018	0.018	0.000	0.000	0.000	0.000
64	A	66	ILE	0	0.046	0.023	26.033	0.021	0.021	0.000	0.000	0.000	0.000
65	A	67	GLY	0	-0.001	-0.007	29.015	0.006	0.006	0.000	0.000	0.000	0.000
66	A	68	PHE	0	-0.074	-0.035	25.768	0.015	0.015	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.033	0.006	23.606	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	70	GLN	0	-0.039	-0.008	19.719	0.026	0.026	0.000	0.000	0.000	0.000
69	A	71	SER	0	-0.012	-0.017	24.233	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.975	-0.981	25.556	-0.192	-0.192	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.007	-0.006	28.070	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	74	PRO	0	-0.037	-0.012	31.985	0.001	0.001	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.901	-0.953	35.292	-0.119	-0.119	0.000	0.000	0.000	0.000
74	A	76	THR	0	-0.027	-0.011	38.397	0.005	0.005	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.025	-0.010	35.017	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	78	PRO	0	0.017	0.002	37.581	0.008	0.008	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.029	0.020	40.217	0.001	0.001	0.000	0.000	0.000	0.000
78	A	80	HIS	0	0.018	0.011	41.896	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	81	ILE	0	0.070	0.028	35.191	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	82	MET	0	0.033	0.002	36.997	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.051	-0.018	37.927	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	84	TRP	0	0.032	0.011	33.484	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	85	VAL	0	-0.035	-0.018	33.239	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.056	0.034	33.386	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	87	MET	0	-0.009	-0.003	32.923	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	88	ARG	1	0.884	0.936	28.986	0.213	0.213	0.000	0.000	0.000	0.000
87	A	89	VAL	0	-0.008	0.006	29.265	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.884	-0.952	30.768	-0.252	-0.252	0.000	0.000	0.000	0.000
89	A	91	GLN	0	0.005	0.002	25.081	0.006	0.006	0.000	0.000	0.000	0.000
90	A	92	ILE	0	-0.021	-0.015	24.291	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	93	LEU	0	0.053	0.026	26.336	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.003	-0.001	28.521	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.015	-0.033	21.691	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	96	MET	0	-0.058	-0.015	23.970	-0.032	-0.032	0.000	0.000	0.000	0.000
95	A	97	ASN	0	-0.011	-0.008	25.054	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	98	HIS	0	-0.035	0.000	21.704	0.026	0.026	0.000	0.000	0.000	0.000
97	A	99	PHE	0	-0.058	-0.048	18.447	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.013	0.022	22.651	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	101	ILE	0	-0.016	0.005	20.105	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.925	-0.961	23.868	-0.384	-0.384	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.925	0.957	25.128	0.406	0.406	0.000	0.000	0.000	0.000
102	A	104	SER	0	0.004	-0.009	21.696	-0.066	-0.066	0.000	0.000	0.000	0.000
103	A	105	HIS	0	0.039	0.032	18.646	0.098	0.098	0.000	0.000	0.000	0.000
104	A	106	ILE	0	-0.030	-0.006	21.194	-0.031	-0.031	0.000	0.000	0.000	0.000
105	A	107	VAL	0	0.033	0.012	19.581	0.028	0.028	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.010	0.022	22.179	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	109	ASN	0	-0.035	-0.027	22.808	0.031	0.031	0.000	0.000	0.000	0.000
108	A	110	SER	0	0.021	0.011	24.870	0.010	0.010	0.000	0.000	0.000	0.000
109	A	111	MET	0	-0.003	-0.026	28.368	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.067	0.046	25.848	0.002	0.002	0.000	0.000	0.000	0.000
111	A	113	GLY	0	-0.010	0.001	26.917	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.010	-0.004	28.466	0.004	0.004	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.002	-0.006	28.483	0.005	0.005	0.000	0.000	0.000	0.000
114	A	116	THR	0	0.015	-0.010	26.431	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.056	-0.035	28.635	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.022	-0.010	31.949	0.014	0.014	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.028	0.026	27.365	0.004	0.004	0.000	0.000	0.000	0.000
118	A	120	VAL	0	-0.026	-0.003	28.755	0.002	0.002	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.055	-0.031	31.447	0.011	0.011	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.938	-0.982	34.604	-0.211	-0.211	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.002	0.010	31.623	0.007	0.007	0.000	0.000	0.000	0.000
122	A	124	PRO	0	-0.014	-0.002	31.414	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.915	-0.978	30.981	-0.285	-0.285	0.000	0.000	0.000	0.000
124	A	126	ARG	1	0.833	0.918	27.386	0.357	0.357	0.000	0.000	0.000	0.000
125	A	127	PHE	0	-0.013	-0.012	25.185	-0.039	-0.039	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.947	-0.968	23.926	-0.420	-0.420	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.883	0.962	22.729	0.437	0.437	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.002	-0.004	23.708	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.024	0.016	22.173	0.015	0.015	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.027	-0.011	24.256	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	133	MET	0	0.021	0.027	20.443	0.014	0.014	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.011	0.000	25.988	0.003	0.003	0.000	0.000	0.000	0.000
133	A	135	SER	0	0.013	0.002	28.902	0.005	0.005	0.000	0.000	0.000	0.000
134	A	136	VAL	0	0.042	0.011	30.079	0.017	0.017	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.016	0.030	33.025	0.009	0.009	0.000	0.000	0.000	0.000
136	A	138	ALA	0	-0.064	-0.036	34.924	0.003	0.003	0.000	0.000	0.000	0.000
137	A	139	PRO	0	0.000	0.005	37.557	0.003	0.003	0.000	0.000	0.000	0.000
138	A	140	MET	0	-0.002	-0.002	36.424	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	ASN	0	-0.071	-0.008	40.386	0.008	0.008	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.063	0.015	41.994	0.004	0.004	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.927	0.959	39.285	0.094	0.094	0.000	0.000	0.000	0.000
142	A	144	PRO	0	0.045	0.046	36.773	0.007	0.007	0.000	0.000	0.000	0.000
143	A	145	PRO	0	0.023	0.000	39.511	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.764	-0.871	34.904	-0.067	-0.067	0.000	0.000	0.000	0.000
145	A	147	LEU	0	0.019	0.020	34.455	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	148	ALA	0	-0.056	-0.033	36.552	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	149	ARG	1	0.923	0.946	37.925	0.048	0.048	0.000	0.000	0.000	0.000
148	A	150	LEU	0	0.037	0.024	32.087	0.002	0.002	0.000	0.000	0.000	0.000
149	A	151	LEU	0	-0.048	-0.027	35.710	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	152	ALA	0	-0.011	0.000	37.614	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	PHE	0	0.049	0.035	33.930	0.007	0.007	0.000	0.000	0.000	0.000
152	A	154	TYR	0	-0.028	-0.039	33.027	0.002	0.002	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.030	0.000	38.818	0.004	0.004	0.000	0.000	0.000	0.000
154	A	156	ASP	-1	-0.851	-0.918	40.379	-0.025	-0.025	0.000	0.000	0.000	0.000
155	A	157	PRO	0	0.006	0.024	36.621	0.001	0.001	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.824	0.885	36.629	0.025	0.025	0.000	0.000	0.000	0.000
157	A	159	LEU	0	0.047	0.014	30.668	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	160	THR	0	-0.010	-0.015	33.460	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	161	PRO	0	-0.004	-0.007	34.846	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	162	TYR	0	0.013	-0.007	27.973	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	163	ARG	1	0.890	0.939	29.836	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.956	-0.967	30.909	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.054	-0.012	31.713	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	166	ILE	0	0.010	0.007	25.937	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	167	HIS	0	0.023	-0.002	28.033	0.001	0.001	0.000	0.000	0.000	0.000
166	A	168	SER	0	-0.091	-0.042	29.483	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	169	PHE	0	0.012	-0.008	26.278	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	170	VAL	0	-0.051	-0.010	23.608	-0.021	-0.021	0.000	0.000	0.000	0.000
169	A	171	TYR	0	-0.059	-0.040	26.321	0.014	0.014	0.000	0.000	0.000	0.000
170	A	172	ASP	-1	-0.861	-0.936	26.432	0.028	0.028	0.000	0.000	0.000	0.000
171	A	173	PRO	0	-0.036	-0.020	25.942	0.003	0.003	0.000	0.000	0.000	0.000
172	A	174	GLU	-1	-0.901	-0.944	25.865	0.023	0.023	0.000	0.000	0.000	0.000
173	A	175	ASN	0	-0.090	-0.051	24.054	0.037	0.037	0.000	0.000	0.000	0.000
174	A	176	PHE	0	0.006	0.007	19.827	0.007	0.007	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.001	-0.006	17.156	0.017	0.017	0.000	0.000	0.000	0.000
176	A	178	GLY	0	0.037	0.007	18.585	-0.028	-0.028	0.000	0.000	0.000	0.000
177	A	179	MET	0	0.005	0.020	19.623	-0.026	-0.026	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.780	-0.883	23.244	0.011	0.011	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.936	-0.970	20.238	0.078	0.078	0.000	0.000	0.000	0.000
180	A	182	ILE	0	-0.019	-0.008	19.345	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	183	VAL	0	-0.041	-0.026	22.494	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.919	0.947	25.653	-0.067	-0.067	0.000	0.000	0.000	0.000
183	A	185	SER	0	0.003	0.009	22.221	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	186	ARG	1	0.906	0.937	21.908	0.155	0.155	0.000	0.000	0.000	0.000
185	A	187	PHE	0	-0.013	-0.006	25.491	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.919	-0.960	27.273	-0.020	-0.020	0.000	0.000	0.000	0.000
187	A	189	VAL	0	-0.034	-0.013	24.466	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	190	ALA	0	-0.027	-0.009	27.890	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	191	ASN	0	0.009	-0.011	30.277	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.865	-0.908	30.354	-0.084	-0.084	0.000	0.000	0.000	0.000
191	A	193	PRO	0	-0.025	-0.021	32.452	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.921	-0.969	32.795	-0.119	-0.119	0.000	0.000	0.000	0.000
193	A	195	VAL	0	0.009	0.019	29.160	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	196	ARG	1	0.858	0.903	32.174	0.062	0.062	0.000	0.000	0.000	0.000
195	A	197	ARG	1	0.902	0.963	34.982	0.092	0.092	0.000	0.000	0.000	0.000
196	A	198	ILE	0	0.006	0.017	32.095	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	GLN	0	-0.002	-0.019	30.265	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	200	GLU	-1	-0.878	-0.904	34.352	-0.075	-0.075	0.000	0.000	0.000	0.000
199	A	201	VAL	0	0.012	0.009	37.968	0.002	0.002	0.000	0.000	0.000	0.000
200	A	202	MET	0	0.007	0.023	31.008	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	203	PHE	0	-0.004	0.015	31.949	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-0.887	-0.930	37.324	-0.083	-0.083	0.000	0.000	0.000	0.000
203	A	205	SER	0	-0.085	-0.071	38.259	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	206	MET	0	-0.031	-0.027	33.361	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	207	LYS	1	0.823	0.923	38.411	0.090	0.090	0.000	0.000	0.000	0.000
206	A	208	ALA	0	-0.096	-0.053	41.058	0.003	0.003	0.000	0.000	0.000	0.000
207	A	209	GLY	0	0.116	0.051	42.509	0.001	0.001	0.000	0.000	0.000	0.000
208	A	210	MET	0	0.008	-0.005	36.446	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	211	GLU	-1	-0.910	-0.940	39.876	-0.114	-0.114	0.000	0.000	0.000	0.000
210	A	212	SER	0	-0.025	-0.016	41.226	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	213	LEU	0	-0.022	-0.028	35.348	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	214	VAL	0	-0.076	-0.016	37.409	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	215	ILE	0	0.042	0.035	35.639	0.003	0.003	0.000	0.000	0.000	0.000
214	A	216	PRO	0	0.046	0.016	39.001	0.006	0.006	0.000	0.000	0.000	0.000
215	A	217	PRO	0	0.070	0.027	40.849	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	218	ALA	0	-0.016	-0.015	41.477	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	219	THR	0	0.029	0.018	38.183	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	220	LEU	0	0.071	0.044	35.513	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	221	GLY	0	0.017	0.011	37.246	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	222	ARG	1	0.748	0.846	39.249	0.155	0.155	0.000	0.000	0.000	0.000
221	A	223	LEU	0	0.011	0.028	33.105	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	224	PRO	0	-0.038	-0.027	33.323	0.007	0.007	0.000	0.000	0.000	0.000
223	A	225	HIS	0	0.000	0.006	28.980	0.015	0.015	0.000	0.000	0.000	0.000
224	A	226	ASP	-1	-0.871	-0.928	27.525	-0.279	-0.279	0.000	0.000	0.000	0.000
225	A	227	VAL	0	-0.042	-0.037	27.252	-0.026	-0.026	0.000	0.000	0.000	0.000
226	A	228	LEU	0	0.049	0.034	23.038	0.021	0.021	0.000	0.000	0.000	0.000
227	A	229	VAL	0	-0.052	-0.033	26.079	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	230	PHE	0	0.079	0.026	22.110	0.017	0.017	0.000	0.000	0.000	0.000
229	A	231	HIS	1	0.809	0.856	26.645	0.170	0.170	0.000	0.000	0.000	0.000
230	A	232	GLY	0	0.033	0.038	27.844	0.004	0.004	0.000	0.000	0.000	0.000
231	A	233	ARG	1	0.835	0.871	28.402	0.082	0.082	0.000	0.000	0.000	0.000
232	A	234	GLN	0	-0.036	-0.020	30.058	0.003	0.003	0.000	0.000	0.000	0.000
233	A	235	ASP	-1	-0.806	-0.882	29.628	-0.151	-0.151	0.000	0.000	0.000	0.000
234	A	236	ARG	1	0.867	0.907	30.888	0.064	0.064	0.000	0.000	0.000	0.000
235	A	237	ILE	0	-0.036	0.000	30.376	0.005	0.005	0.000	0.000	0.000	0.000
236	A	238	VAL	0	-0.014	-0.011	31.305	0.003	0.003	0.000	0.000	0.000	0.000
237	A	239	PRO	0	0.034	0.025	33.143	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	240	LEU	0	0.023	0.001	33.158	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	241	ASP	-1	-0.843	-0.948	35.252	-0.115	-0.115	0.000	0.000	0.000	0.000
240	A	242	THR	0	-0.016	0.000	33.277	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	243	SER	0	0.064	0.036	31.169	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	244	LEU	0	0.018	0.036	33.596	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	245	TYR	0	-0.014	-0.012	36.631	0.005	0.005	0.000	0.000	0.000	0.000
244	A	246	LEU	0	0.020	-0.010	32.278	0.000	0.000	0.000	0.000	0.000	0.000
245	A	247	THR	0	-0.010	-0.031	33.498	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	248	LYS	1	0.890	0.965	35.078	0.120	0.120	0.000	0.000	0.000	0.000
247	A	249	HIS	0	-0.077	-0.053	38.406	0.012	0.012	0.000	0.000	0.000	0.000
248	A	250	LEU	0	-0.004	0.015	32.272	0.001	0.001	0.000	0.000	0.000	0.000
249	A	251	LYS	1	0.907	0.974	36.030	0.187	0.187	0.000	0.000	0.000	0.000
250	A	252	HIS	1	0.867	0.936	32.319	0.236	0.236	0.000	0.000	0.000	0.000
251	A	253	ALA	0	0.020	0.017	31.179	-0.015	-0.015	0.000	0.000	0.000	0.000
252	A	254	GLU	-1	-0.907	-0.933	29.168	-0.218	-0.218	0.000	0.000	0.000	0.000
253	A	255	LEU	0	-0.054	-0.025	29.485	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	256	VAL	0	0.019	0.019	25.481	0.013	0.013	0.000	0.000	0.000	0.000
255	A	257	VAL	0	-0.039	-0.033	28.104	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	258	LEU	0	-0.001	0.010	22.986	0.014	0.014	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.773	-0.881	27.176	-0.061	-0.061	0.000	0.000	0.000	0.000
258	A	260	ARG	1	0.932	0.970	24.004	0.049	0.049	0.000	0.000	0.000	0.000
259	A	261	CYS	0	-0.022	0.001	25.078	-0.015	-0.015	0.000	0.000	0.000	0.000
260	A	262	GLY	0	0.019	0.022	26.026	0.005	0.005	0.000	0.000	0.000	0.000
261	A	263	HIS	0	-0.065	-0.067	26.984	-0.023	-0.023	0.000	0.000	0.000	0.000
262	A	264	TRP	0	-0.011	0.005	21.624	-0.025	-0.025	0.000	0.000	0.000	0.000
263	A	265	ALA	0	0.046	0.013	21.678	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	266	GLN	0	0.068	0.004	17.801	0.027	0.027	0.000	0.000	0.000	0.000
265	A	267	LEU	0	-0.069	-0.031	16.361	-0.034	-0.034	0.000	0.000	0.000	0.000
266	A	268	GLU	-1	-0.777	-0.888	18.287	-0.095	-0.095	0.000	0.000	0.000	0.000
267	A	269	ARG	1	0.740	0.855	20.465	0.175	0.175	0.000	0.000	0.000	0.000
268	A	270	TRP	0	0.071	0.054	11.872	0.037	0.037	0.000	0.000	0.000	0.000
269	A	271	ASP	-1	-0.815	-0.894	16.309	-0.206	-0.206	0.000	0.000	0.000	0.000
270	A	272	ALA	0	-0.018	-0.007	17.324	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	273	MET	0	-0.034	-0.011	18.489	-0.030	-0.030	0.000	0.000	0.000	0.000
272	A	274	GLY	0	0.042	0.020	14.903	-0.035	-0.035	0.000	0.000	0.000	0.000
273	A	275	PRO	0	-0.022	-0.023	15.703	-0.067	-0.067	0.000	0.000	0.000	0.000
274	A	276	MET	0	-0.024	-0.008	16.790	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	277	LEU	0	0.006	0.002	16.832	0.013	0.013	0.000	0.000	0.000	0.000
276	A	278	MET	0	0.017	0.002	11.520	-0.036	-0.036	0.000	0.000	0.000	0.000
277	A	279	GLU	-1	-0.951	-0.961	16.452	-0.438	-0.438	0.000	0.000	0.000	0.000
278	A	280	HIS	0	-0.058	-0.021	19.649	0.026	0.026	0.000	0.000	0.000	0.000
279	A	281	PHE	0	-0.060	-0.048	16.802	0.019	0.019	0.000	0.000	0.000	0.000
280	A	282	ARG	1	0.910	0.952	14.410	0.921	0.921	0.000	0.000	0.000	0.000
281	A	283	ALA	0	-0.015	0.009	19.002	0.016	0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:THR)