FMO DATABASE

FMODB ID: J3VJ9

Calculation Name: 4BSZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BSZ

Chain ID: A

ChEMBL ID:

UniProt ID: P05750

Base Structure: X-ray

Registration Date: 2023-03-14

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	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	187
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1569561.121638
FMO2-HF: Nuclear repulsion	1497290.983544
FMO2-HF: Total energy	-72270.138094
FMO2-MP2: Total energy	-72480.855382

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:12:VAL)

Summations of interaction energy for fragment #1(A:12:VAL)

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.
-4.903	-0.156	0.717	-1.986	-3.476	-0.007

Interaction energy analysis for fragmet #1(A:12:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.031

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	14	ASP	-1	-0.813	-0.917	3.016	-4.639	-2.309	0.149	-1.092	-1.387	-0.005
4	A	15	GLY	0	-0.006	-0.023	5.742	0.532	0.532	0.000	0.000	0.000	0.000
5	A	16	VAL	0	0.026	0.018	7.992	0.230	0.230	0.000	0.000	0.000	0.000
6	A	17	PHE	0	0.039	0.027	6.707	0.267	0.267	0.000	0.000	0.000	0.000
7	A	18	TYR	0	-0.010	-0.010	3.437	0.064	0.371	0.007	-0.048	-0.266	0.000
8	A	19	ALA	0	-0.018	-0.002	8.674	0.157	0.157	0.000	0.000	0.000	0.000
9	A	20	GLU	-1	-0.881	-0.953	12.019	-0.251	-0.251	0.000	0.000	0.000	0.000
10	A	21	LEU	0	-0.042	-0.022	8.872	0.097	0.097	0.000	0.000	0.000	0.000
11	A	22	ASN	0	-0.016	-0.007	12.590	0.080	0.080	0.000	0.000	0.000	0.000
12	A	23	GLU	-1	-0.962	-0.952	14.272	-0.212	-0.212	0.000	0.000	0.000	0.000
13	A	24	PHE	0	-0.047	-0.026	16.098	0.031	0.031	0.000	0.000	0.000	0.000
14	A	25	PHE	0	0.064	0.009	13.145	0.030	0.030	0.000	0.000	0.000	0.000
15	A	26	THR	0	-0.040	-0.031	17.776	0.015	0.015	0.000	0.000	0.000	0.000
16	A	27	ARG	1	0.905	0.952	19.872	0.073	0.073	0.000	0.000	0.000	0.000
17	A	28	GLU	-1	-0.982	-0.985	20.578	0.005	0.005	0.000	0.000	0.000	0.000
18	A	29	LEU	0	-0.082	-0.047	18.708	0.020	0.020	0.000	0.000	0.000	0.000
19	A	30	ALA	0	0.017	0.024	22.406	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	31	GLU	-1	-0.888	-0.945	24.784	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	32	GLU	-1	-0.883	-0.946	23.202	0.017	0.017	0.000	0.000	0.000	0.000
22	A	33	GLY	0	-0.031	-0.012	23.445	0.006	0.006	0.000	0.000	0.000	0.000
23	A	34	TYR	0	0.043	0.012	14.371	0.016	0.016	0.000	0.000	0.000	0.000
24	A	35	SER	0	-0.049	-0.024	17.279	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	36	GLY	0	0.004	-0.014	14.040	-0.034	-0.034	0.000	0.000	0.000	0.000
26	A	37	VAL	0	-0.044	-0.015	9.597	0.041	0.041	0.000	0.000	0.000	0.000
27	A	38	GLU	-1	-0.953	-0.962	7.163	0.071	0.071	0.000	0.000	0.000	0.000
28	A	39	VAL	0	-0.009	-0.014	4.762	-0.077	0.018	-0.001	-0.011	-0.082	0.000
29	A	40	ARG	1	0.917	0.977	3.298	-1.339	-0.633	0.034	-0.235	-0.505	-0.001
30	A	41	VAL	0	0.022	0.009	2.523	-1.574	-0.427	0.529	-0.595	-1.081	-0.001
31	A	42	THR	0	-0.031	-0.011	4.325	0.318	0.480	-0.001	-0.005	-0.155	0.000
32	A	43	PRO	0	0.031	-0.014	7.458	-0.029	-0.029	0.000	0.000	0.000	0.000
33	A	44	THR	0	-0.026	-0.008	10.331	-0.227	-0.227	0.000	0.000	0.000	0.000
34	A	45	LYS	1	0.953	0.986	9.879	-0.982	-0.982	0.000	0.000	0.000	0.000
35	A	46	THR	0	-0.006	0.009	6.627	0.672	0.672	0.000	0.000	0.000	0.000
36	A	47	GLU	-1	-0.893	-0.952	7.515	0.734	0.734	0.000	0.000	0.000	0.000
37	A	48	VAL	0	0.036	0.008	7.776	0.051	0.051	0.000	0.000	0.000	0.000
38	A	49	ILE	0	-0.018	0.001	9.656	-0.032	-0.032	0.000	0.000	0.000	0.000
39	A	50	ILE	0	0.035	0.017	11.650	-0.071	-0.071	0.000	0.000	0.000	0.000
40	A	51	ARG	1	0.925	0.967	12.488	0.049	0.049	0.000	0.000	0.000	0.000
41	A	52	ALA	0	0.056	0.032	16.159	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	53	THR	0	-0.026	-0.016	19.862	0.012	0.012	0.000	0.000	0.000	0.000
43	A	54	ARG	1	0.797	0.879	23.149	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	55	THR	0	0.019	0.005	20.732	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	56	GLN	0	0.022	0.000	23.018	0.008	0.008	0.000	0.000	0.000	0.000
46	A	57	ASP	-1	-0.810	-0.901	25.878	0.040	0.040	0.000	0.000	0.000	0.000
47	A	58	VAL	0	-0.001	0.004	19.582	0.002	0.002	0.000	0.000	0.000	0.000
48	A	59	LEU	0	-0.022	-0.022	20.404	0.010	0.010	0.000	0.000	0.000	0.000
49	A	60	GLY	0	0.009	0.010	23.425	0.004	0.004	0.000	0.000	0.000	0.000
50	A	61	GLU	-1	-0.944	-0.991	26.988	0.074	0.074	0.000	0.000	0.000	0.000
51	A	62	ASN	0	-0.032	-0.012	28.003	0.005	0.005	0.000	0.000	0.000	0.000
52	A	63	GLY	0	0.042	0.025	24.161	0.008	0.008	0.000	0.000	0.000	0.000
53	A	64	ARG	1	0.939	0.986	24.627	-0.056	-0.056	0.000	0.000	0.000	0.000
54	A	65	ARG	1	0.890	0.961	23.250	-0.040	-0.040	0.000	0.000	0.000	0.000
55	A	66	ILE	0	0.064	0.033	18.705	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	67	ASN	0	0.018	0.001	20.592	0.017	0.017	0.000	0.000	0.000	0.000
57	A	68	GLU	-1	-0.908	-0.946	22.237	0.064	0.064	0.000	0.000	0.000	0.000
58	A	69	LEU	0	0.012	0.005	18.984	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	70	THR	0	0.004	-0.017	16.621	0.004	0.004	0.000	0.000	0.000	0.000
60	A	71	LEU	0	-0.024	-0.008	18.024	0.014	0.014	0.000	0.000	0.000	0.000
61	A	72	LEU	0	-0.017	-0.003	20.672	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	73	VAL	0	0.018	0.005	14.415	-0.026	-0.026	0.000	0.000	0.000	0.000
63	A	74	GLN	0	-0.005	0.001	16.673	0.018	0.018	0.000	0.000	0.000	0.000
64	A	75	LYS	1	0.935	0.969	17.666	-0.043	-0.043	0.000	0.000	0.000	0.000
65	A	76	ARG	1	0.907	0.967	17.142	0.129	0.129	0.000	0.000	0.000	0.000
66	A	77	PHE	0	-0.022	-0.025	13.668	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	78	LYS	1	0.894	0.958	14.888	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	79	TYR	0	0.062	0.046	8.859	0.105	0.105	0.000	0.000	0.000	0.000
69	A	80	ALA	0	0.001	0.004	15.266	-0.035	-0.035	0.000	0.000	0.000	0.000
70	A	81	PRO	0	0.019	0.040	16.473	0.054	0.054	0.000	0.000	0.000	0.000
71	A	82	GLY	0	0.020	0.020	17.298	0.003	0.003	0.000	0.000	0.000	0.000
72	A	83	THR	0	-0.078	-0.094	12.576	0.038	0.038	0.000	0.000	0.000	0.000
73	A	84	ILE	0	-0.019	-0.007	10.455	0.170	0.170	0.000	0.000	0.000	0.000
74	A	85	VAL	0	-0.028	-0.006	12.328	-0.082	-0.082	0.000	0.000	0.000	0.000
75	A	86	LEU	0	-0.011	0.000	12.896	0.039	0.039	0.000	0.000	0.000	0.000
76	A	87	TYR	0	-0.016	-0.001	12.162	0.002	0.002	0.000	0.000	0.000	0.000
77	A	88	ALA	0	0.005	-0.012	15.204	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	89	GLU	-1	-0.916	-0.954	13.813	0.227	0.227	0.000	0.000	0.000	0.000
79	A	90	ARG	1	0.926	0.967	17.418	-0.071	-0.071	0.000	0.000	0.000	0.000
80	A	91	VAL	0	-0.009	-0.002	16.540	0.002	0.002	0.000	0.000	0.000	0.000
81	A	92	GLN	0	-0.065	-0.041	19.863	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	93	ASP	-1	-0.778	-0.900	20.872	-0.067	-0.067	0.000	0.000	0.000	0.000
83	A	94	ARG	1	0.967	0.981	18.043	0.138	0.138	0.000	0.000	0.000	0.000
84	A	95	GLY	0	0.003	-0.006	21.550	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	96	LEU	0	0.011	0.003	24.474	0.004	0.004	0.000	0.000	0.000	0.000
86	A	97	SER	0	-0.022	0.010	23.743	0.006	0.006	0.000	0.000	0.000	0.000
87	A	98	ALA	0	0.041	0.003	25.784	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	99	VAL	0	0.019	0.006	24.060	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	100	ALA	0	0.028	0.015	21.434	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	101	GLN	0	0.010	-0.009	22.761	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	102	ALA	0	-0.001	0.011	25.533	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	103	GLU	-1	-0.914	-0.950	21.384	-0.092	-0.092	0.000	0.000	0.000	0.000
93	A	104	SER	0	-0.034	-0.017	22.501	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	105	MET	0	-0.026	-0.021	23.510	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	106	LYS	1	0.977	0.997	25.460	0.071	0.071	0.000	0.000	0.000	0.000
96	A	107	PHE	0	0.014	0.009	19.533	0.000	0.000	0.000	0.000	0.000	0.000
97	A	108	LYS	1	0.905	0.943	23.423	0.139	0.139	0.000	0.000	0.000	0.000
98	A	109	LEU	0	-0.016	-0.010	25.961	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	110	LEU	0	-0.040	-0.015	25.634	0.003	0.003	0.000	0.000	0.000	0.000
100	A	111	ASN	0	-0.054	-0.016	22.882	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	112	GLY	0	0.017	0.024	26.431	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	113	LEU	0	-0.036	0.001	26.965	0.002	0.002	0.000	0.000	0.000	0.000
103	A	114	ALA	0	0.003	-0.009	30.017	0.007	0.007	0.000	0.000	0.000	0.000
104	A	115	ILE	0	0.093	0.028	32.443	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	116	ARG	1	0.959	0.986	33.412	0.066	0.066	0.000	0.000	0.000	0.000
106	A	117	ARG	1	0.959	0.981	31.156	0.107	0.107	0.000	0.000	0.000	0.000
107	A	118	ALA	0	0.012	0.012	28.991	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	119	ALA	0	0.038	0.007	29.430	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	120	TYR	0	-0.008	-0.006	31.531	0.001	0.001	0.000	0.000	0.000	0.000
110	A	121	GLY	0	0.000	0.011	27.761	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	122	VAL	0	0.007	-0.004	26.247	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	123	VAL	0	0.040	0.008	28.017	0.002	0.002	0.000	0.000	0.000	0.000
113	A	124	ARG	1	0.944	0.972	27.373	0.121	0.121	0.000	0.000	0.000	0.000
114	A	125	TYR	0	0.008	0.012	20.631	0.002	0.002	0.000	0.000	0.000	0.000
115	A	126	VAL	0	0.005	0.024	26.266	0.002	0.002	0.000	0.000	0.000	0.000
116	A	127	MET	0	-0.041	-0.018	28.153	0.006	0.006	0.000	0.000	0.000	0.000
117	A	128	GLU	-1	-0.963	-0.960	25.835	-0.114	-0.114	0.000	0.000	0.000	0.000
118	A	129	SER	0	-0.052	-0.063	24.959	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	130	GLY	0	0.012	0.018	26.464	0.007	0.007	0.000	0.000	0.000	0.000
120	A	131	ALA	0	-0.034	-0.008	29.848	0.007	0.007	0.000	0.000	0.000	0.000
121	A	132	LYS	1	0.946	0.968	31.679	0.028	0.028	0.000	0.000	0.000	0.000
122	A	133	GLY	0	0.025	-0.003	34.613	0.000	0.000	0.000	0.000	0.000	0.000
123	A	134	CYS	0	-0.062	-0.012	31.477	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	135	GLU	-1	-0.876	-0.944	34.223	-0.039	-0.039	0.000	0.000	0.000	0.000
125	A	136	VAL	0	-0.032	-0.014	31.616	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	137	VAL	0	0.029	0.003	34.362	0.001	0.001	0.000	0.000	0.000	0.000
127	A	138	VAL	0	-0.017	0.006	33.763	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	139	SER	0	0.016	-0.004	36.293	0.002	0.002	0.000	0.000	0.000	0.000
129	A	140	GLY	0	0.018	0.008	38.086	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	141	LYS	1	0.905	0.950	40.544	0.041	0.041	0.000	0.000	0.000	0.000
131	A	142	LEU	0	0.022	0.018	38.314	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	143	ARG	1	0.871	0.942	41.071	0.051	0.051	0.000	0.000	0.000	0.000
133	A	144	ALA	0	0.020	0.017	44.226	0.002	0.002	0.000	0.000	0.000	0.000
134	A	145	ALA	0	0.028	0.005	47.158	0.001	0.001	0.000	0.000	0.000	0.000
135	A	146	ARG	1	0.985	0.989	49.981	0.032	0.032	0.000	0.000	0.000	0.000
136	A	147	ALA	0	0.037	0.037	52.504	0.001	0.001	0.000	0.000	0.000	0.000
137	A	148	LYS	1	1.005	0.982	49.002	0.030	0.030	0.000	0.000	0.000	0.000
138	A	149	ALA	0	-0.020	-0.019	47.848	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	150	MET	0	0.000	0.019	48.534	0.001	0.001	0.000	0.000	0.000	0.000
140	A	151	LYS	1	0.890	0.944	42.780	0.034	0.034	0.000	0.000	0.000	0.000
141	A	152	PHE	0	-0.007	-0.008	43.005	0.001	0.001	0.000	0.000	0.000	0.000
142	A	153	ALA	0	0.049	-0.001	40.857	0.000	0.000	0.000	0.000	0.000	0.000
143	A	154	ASP	-1	-0.867	-0.905	38.764	-0.054	-0.054	0.000	0.000	0.000	0.000
144	A	155	GLY	0	0.029	0.009	38.465	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	156	PHE	0	-0.048	-0.041	35.848	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	157	LEU	0	0.055	0.020	36.844	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	158	ILE	0	-0.015	0.003	35.427	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	159	HIS	0	-0.019	-0.010	37.695	0.002	0.002	0.000	0.000	0.000	0.000
149	A	160	SER	0	0.009	0.001	38.722	0.001	0.001	0.000	0.000	0.000	0.000
150	A	161	GLY	0	0.030	0.029	41.205	0.000	0.000	0.000	0.000	0.000	0.000
151	A	162	GLN	0	-0.055	-0.031	44.685	0.000	0.000	0.000	0.000	0.000	0.000
152	A	163	PRO	0	0.090	0.029	48.089	0.000	0.000	0.000	0.000	0.000	0.000
153	A	164	VAL	0	0.023	0.007	51.116	0.000	0.000	0.000	0.000	0.000	0.000
154	A	165	ASN	0	-0.025	-0.031	47.262	0.000	0.000	0.000	0.000	0.000	0.000
155	A	166	ASP	-1	-0.876	-0.911	50.618	-0.025	-0.025	0.000	0.000	0.000	0.000
156	A	167	PHE	0	-0.074	-0.055	52.933	0.001	0.001	0.000	0.000	0.000	0.000
157	A	168	ILE	0	-0.069	-0.025	51.018	0.002	0.002	0.000	0.000	0.000	0.000
158	A	169	ASP	-1	-0.797	-0.874	54.509	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	170	THR	0	-0.082	-0.066	52.386	0.001	0.001	0.000	0.000	0.000	0.000
160	A	171	ALA	0	0.016	0.015	55.588	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	172	THR	0	0.010	-0.014	53.433	0.000	0.000	0.000	0.000	0.000	0.000
162	A	173	ARG	1	0.893	0.947	56.796	0.008	0.008	0.000	0.000	0.000	0.000
163	A	174	HIS	0	0.042	0.030	55.626	0.000	0.000	0.000	0.000	0.000	0.000
164	A	175	VAL	0	0.017	0.006	59.065	0.000	0.000	0.000	0.000	0.000	0.000
165	A	176	LEU	0	0.022	0.014	60.883	0.000	0.000	0.000	0.000	0.000	0.000
166	A	177	MET	0	0.002	0.005	62.057	0.000	0.000	0.000	0.000	0.000	0.000
167	A	178	ARG	1	0.979	0.971	63.332	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	179	GLN	0	-0.001	0.001	58.829	0.000	0.000	0.000	0.000	0.000	0.000
169	A	180	GLY	0	0.057	0.037	58.675	0.001	0.001	0.000	0.000	0.000	0.000
170	A	181	VAL	0	-0.034	-0.018	57.168	0.000	0.000	0.000	0.000	0.000	0.000
171	A	182	LEU	0	0.003	0.012	56.649	0.000	0.000	0.000	0.000	0.000	0.000
172	A	183	GLY	0	0.015	0.014	54.754	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	184	ILE	0	-0.002	-0.002	55.826	0.001	0.001	0.000	0.000	0.000	0.000
174	A	185	LYS	1	0.954	0.963	49.303	0.010	0.010	0.000	0.000	0.000	0.000
175	A	186	VAL	0	0.010	0.010	55.282	0.001	0.001	0.000	0.000	0.000	0.000
176	A	187	LYS	1	0.941	0.961	48.435	0.012	0.012	0.000	0.000	0.000	0.000
177	A	188	ILE	0	0.037	0.025	55.488	0.001	0.001	0.000	0.000	0.000	0.000
178	A	189	MET	0	0.012	0.010	52.135	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	190	ARG	1	0.864	0.949	56.744	0.017	0.017	0.000	0.000	0.000	0.000
180	A	191	ASP	-1	-0.819	-0.929	58.605	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	192	PRO	0	0.047	0.023	57.246	0.000	0.000	0.000	0.000	0.000	0.000
182	A	193	ALA	0	-0.055	-0.031	60.362	0.000	0.000	0.000	0.000	0.000	0.000
183	A	194	LYS	1	0.902	0.950	62.916	0.011	0.011	0.000	0.000	0.000	0.000
184	A	195	SER	0	-0.046	-0.015	62.609	0.000	0.000	0.000	0.000	0.000	0.000
185	A	196	ARG	1	0.928	0.974	61.385	0.014	0.014	0.000	0.000	0.000	0.000
186	A	197	THR	0	0.038	0.016	64.645	0.001	0.001	0.000	0.000	0.000	0.000
187	A	198	GLY	0	0.003	0.021	67.384	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:VAL)