FMO DATABASE

FMODB ID: JLQ39

Calculation Name: 5VRE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5VRE

Chain ID: A

ChEMBL ID:

UniProt ID: K9UJK2

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1984946.488695
FMO2-HF: Nuclear repulsion	1913044.002157
FMO2-HF: Total energy	-71902.486538
FMO2-MP2: Total energy	-72118.505649

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:7:GLN)

Summations of interaction energy for fragment #1(A:7:GLN)

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.
-11.165	-6.179	1.326	-2.631	-3.682	-0.013

Interaction energy analysis for fragmet #1(A:7:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.003

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	9	GLU	-1	-0.812	-0.881	3.679	-2.171	-0.456	0.000	-0.801	-0.914	0.003
4	A	10	THR	0	0.014	-0.005	2.525	-5.624	-3.347	0.794	-1.301	-1.771	-0.016
5	A	11	GLY	0	0.095	0.056	3.627	0.327	0.790	0.002	-0.185	-0.281	0.000
6	A	12	ARG	1	0.833	0.906	5.062	0.305	0.418	-0.001	-0.008	-0.103	0.000
7	A	13	ILE	0	-0.053	-0.035	7.328	0.124	0.124	0.000	0.000	0.000	0.000
8	A	14	GLU	-1	-0.821	-0.917	7.052	-2.318	-2.318	0.000	0.000	0.000	0.000
9	A	15	ALA	0	0.045	0.041	8.690	0.211	0.211	0.000	0.000	0.000	0.000
10	A	16	PHE	0	-0.052	-0.022	10.438	0.143	0.143	0.000	0.000	0.000	0.000
11	A	17	SER	0	0.014	-0.019	12.275	0.035	0.035	0.000	0.000	0.000	0.000
12	A	18	ASP	-1	-0.868	-0.927	11.337	-1.003	-1.003	0.000	0.000	0.000	0.000
13	A	19	GLY	0	-0.029	-0.015	14.160	0.078	0.078	0.000	0.000	0.000	0.000
14	A	20	VAL	0	-0.015	-0.016	16.719	0.047	0.047	0.000	0.000	0.000	0.000
15	A	21	PHE	0	0.030	0.001	15.485	0.046	0.046	0.000	0.000	0.000	0.000
16	A	22	ALA	0	0.005	0.017	18.444	0.036	0.036	0.000	0.000	0.000	0.000
17	A	23	ILE	0	-0.005	-0.007	20.336	0.032	0.032	0.000	0.000	0.000	0.000
18	A	24	ALA	0	-0.005	0.005	22.149	0.022	0.022	0.000	0.000	0.000	0.000
19	A	25	ILE	0	-0.010	-0.011	21.108	0.021	0.021	0.000	0.000	0.000	0.000
20	A	26	THR	0	-0.018	-0.027	24.438	0.028	0.028	0.000	0.000	0.000	0.000
21	A	27	LEU	0	0.000	0.002	26.504	0.021	0.021	0.000	0.000	0.000	0.000
22	A	28	LEU	0	-0.031	0.001	27.204	0.015	0.015	0.000	0.000	0.000	0.000
23	A	29	VAL	0	-0.015	-0.010	30.187	0.009	0.009	0.000	0.000	0.000	0.000
24	A	30	LEU	0	-0.043	-0.033	31.762	0.011	0.011	0.000	0.000	0.000	0.000
25	A	31	GLU	-1	-0.951	-0.970	33.403	-0.135	-0.135	0.000	0.000	0.000	0.000
26	A	32	ILE	0	0.031	0.011	35.321	0.007	0.007	0.000	0.000	0.000	0.000
27	A	33	LYS	1	0.848	0.946	37.566	0.105	0.105	0.000	0.000	0.000	0.000
28	A	34	VAL	0	0.036	0.016	40.639	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	35	PRO	0	-0.014	-0.007	43.162	0.003	0.003	0.000	0.000	0.000	0.000
30	A	36	GLN	0	-0.016	-0.014	46.647	0.007	0.007	0.000	0.000	0.000	0.000
31	A	37	HIS	0	0.096	0.016	48.969	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	38	LYS	1	0.944	0.976	52.045	0.042	0.042	0.000	0.000	0.000	0.000
33	A	39	ILE	0	0.055	0.036	50.067	0.001	0.001	0.000	0.000	0.000	0.000
34	A	40	VAL	0	-0.006	0.011	50.937	0.000	0.000	0.000	0.000	0.000	0.000
35	A	41	GLU	-1	-0.935	-0.971	52.966	-0.045	-0.045	0.000	0.000	0.000	0.000
36	A	42	THR	0	-0.049	0.006	56.423	0.000	0.000	0.000	0.000	0.000	0.000
37	A	43	VAL	0	-0.046	-0.016	53.386	0.000	0.000	0.000	0.000	0.000	0.000
38	A	44	GLY	0	0.047	0.021	54.968	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	45	LEU	0	0.016	-0.017	48.065	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	46	VAL	0	0.023	0.010	49.581	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	47	SER	0	0.032	0.009	49.489	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	48	SER	0	0.043	0.017	48.755	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	49	LEU	0	0.004	0.001	44.896	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	50	LEU	0	0.005	0.022	44.869	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	51	SER	0	-0.055	-0.028	45.853	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	52	LEU	0	0.026	0.007	41.358	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	53	TRP	0	0.009	-0.014	41.645	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	54	PRO	0	-0.011	-0.010	40.384	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	55	SER	0	0.061	0.022	38.170	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	56	TYR	0	-0.076	-0.027	36.614	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	57	LEU	0	-0.051	-0.020	35.786	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	58	ALA	0	0.035	0.012	34.704	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	59	PHE	0	0.023	0.022	30.332	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	60	LEU	0	0.002	0.004	30.949	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	61	THR	0	0.012	-0.012	30.320	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	62	SER	0	-0.003	0.015	28.968	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	63	PHE	0	0.026	0.026	25.334	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	64	ALA	0	-0.015	-0.009	25.375	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	65	SER	0	-0.021	-0.013	24.883	-0.038	-0.038	0.000	0.000	0.000	0.000
60	A	66	ILE	0	0.008	-0.019	21.572	-0.039	-0.039	0.000	0.000	0.000	0.000
61	A	67	LEU	0	0.023	0.023	20.300	-0.047	-0.047	0.000	0.000	0.000	0.000
62	A	68	VAL	0	-0.026	0.002	19.932	-0.066	-0.066	0.000	0.000	0.000	0.000
63	A	69	MET	0	-0.078	-0.025	19.683	-0.050	-0.050	0.000	0.000	0.000	0.000
64	A	70	TRP	0	0.021	0.028	13.585	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	71	VAL	0	-0.006	-0.006	15.318	-0.118	-0.118	0.000	0.000	0.000	0.000
66	A	72	ASN	0	-0.032	-0.025	15.196	-0.144	-0.144	0.000	0.000	0.000	0.000
67	A	73	HIS	0	-0.050	-0.016	11.241	-0.034	-0.034	0.000	0.000	0.000	0.000
68	A	74	HIS	0	-0.007	-0.008	8.753	-0.071	-0.071	0.000	0.000	0.000	0.000
69	A	75	ARG	1	0.912	0.976	10.323	0.672	0.672	0.000	0.000	0.000	0.000
70	A	76	ILE	0	-0.086	-0.050	10.895	-0.157	-0.157	0.000	0.000	0.000	0.000
71	A	77	PHE	0	-0.044	-0.024	6.559	0.004	0.004	0.000	0.000	0.000	0.000
72	A	78	SER	0	-0.058	-0.007	6.491	-0.653	-0.653	0.000	0.000	0.000	0.000
73	A	79	LEU	0	-0.010	0.014	7.033	-0.660	-0.660	0.000	0.000	0.000	0.000
74	A	80	VAL	0	-0.046	-0.035	7.302	-0.135	-0.135	0.000	0.000	0.000	0.000
75	A	81	ALA	0	0.050	0.021	2.620	-0.648	-0.262	0.532	-0.330	-0.588	0.000
76	A	82	ARG	1	0.898	0.941	4.434	1.569	1.601	-0.001	-0.006	-0.025	0.000
77	A	83	THR	0	0.024	0.014	5.739	-0.171	-0.171	0.000	0.000	0.000	0.000
78	A	84	ASP	-1	-0.811	-0.902	8.482	0.184	0.184	0.000	0.000	0.000	0.000
79	A	85	HIS	0	0.045	0.015	12.177	-0.085	-0.085	0.000	0.000	0.000	0.000
80	A	86	ALA	0	-0.017	-0.007	14.586	-0.048	-0.048	0.000	0.000	0.000	0.000
81	A	87	PHE	0	-0.011	-0.003	8.598	0.011	0.011	0.000	0.000	0.000	0.000
82	A	88	PHE	0	0.018	0.017	11.981	-0.055	-0.055	0.000	0.000	0.000	0.000
83	A	89	TYR	0	0.021	-0.007	13.142	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	90	TRP	0	-0.027	-0.010	16.149	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	91	ASN	0	0.054	0.021	12.942	-0.082	-0.082	0.000	0.000	0.000	0.000
86	A	92	GLY	0	0.005	0.011	15.096	0.004	0.004	0.000	0.000	0.000	0.000
87	A	93	LEU	0	-0.012	-0.013	17.428	0.016	0.016	0.000	0.000	0.000	0.000
88	A	94	LEU	0	0.005	-0.002	16.418	0.020	0.020	0.000	0.000	0.000	0.000
89	A	95	LEU	0	0.030	0.012	15.184	0.005	0.005	0.000	0.000	0.000	0.000
90	A	96	MET	0	-0.022	0.004	18.990	0.027	0.027	0.000	0.000	0.000	0.000
91	A	97	LEU	0	-0.024	-0.025	22.377	0.019	0.019	0.000	0.000	0.000	0.000
92	A	98	VAL	0	0.031	0.011	19.591	0.014	0.014	0.000	0.000	0.000	0.000
93	A	99	THR	0	-0.062	-0.035	21.800	0.024	0.024	0.000	0.000	0.000	0.000
94	A	100	PHE	0	-0.003	-0.005	24.166	0.021	0.021	0.000	0.000	0.000	0.000
95	A	101	VAL	0	0.025	0.016	25.561	0.015	0.015	0.000	0.000	0.000	0.000
96	A	102	PRO	0	0.024	0.004	26.929	0.011	0.011	0.000	0.000	0.000	0.000
97	A	103	PHE	0	0.028	0.038	30.204	0.010	0.010	0.000	0.000	0.000	0.000
98	A	104	PRO	0	-0.001	-0.018	30.781	0.008	0.008	0.000	0.000	0.000	0.000
99	A	105	THR	0	0.006	0.005	30.741	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	106	ALA	0	0.022	0.027	33.415	0.006	0.006	0.000	0.000	0.000	0.000
101	A	107	LEU	0	-0.041	-0.020	36.134	0.007	0.007	0.000	0.000	0.000	0.000
102	A	108	LEU	0	-0.057	-0.021	36.132	0.006	0.006	0.000	0.000	0.000	0.000
103	A	109	ALA	0	0.026	0.005	37.446	0.003	0.003	0.000	0.000	0.000	0.000
104	A	110	GLU	-1	-0.959	-0.961	39.077	-0.089	-0.089	0.000	0.000	0.000	0.000
105	A	111	TYR	0	-0.063	-0.047	41.569	0.008	0.008	0.000	0.000	0.000	0.000
106	A	112	LEU	0	-0.032	-0.009	40.105	0.001	0.001	0.000	0.000	0.000	0.000
107	A	113	ILE	0	-0.016	-0.014	43.189	0.001	0.001	0.000	0.000	0.000	0.000
108	A	114	HIS	0	0.039	0.029	46.427	0.003	0.003	0.000	0.000	0.000	0.000
109	A	115	PRO	0	0.047	0.024	47.313	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	116	GLN	0	-0.038	-0.037	45.987	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.065	0.055	43.510	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	118	ARG	1	0.944	0.954	41.937	0.102	0.102	0.000	0.000	0.000	0.000
113	A	119	VAL	0	0.023	0.029	40.919	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	120	ALA	0	0.029	0.021	38.938	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	121	ALA	0	0.015	-0.007	37.367	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	122	SER	0	-0.015	-0.002	36.528	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	123	VAL	0	0.001	0.000	34.300	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	124	TYR	0	-0.050	-0.052	31.985	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	125	ALA	0	0.038	0.009	31.654	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	126	GLY	0	-0.010	0.005	31.458	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	127	ILE	0	-0.013	0.007	26.828	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	128	PHE	0	0.043	0.012	26.826	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	129	LEU	0	-0.005	0.002	26.548	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	130	ALA	0	-0.039	-0.021	26.709	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	131	ILE	0	0.043	0.010	21.545	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	132	ALA	0	0.004	0.016	22.107	-0.040	-0.040	0.000	0.000	0.000	0.000
127	A	133	ILE	0	-0.045	-0.034	22.672	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	134	VAL	0	0.007	0.000	19.225	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	135	PHE	0	0.048	0.028	15.959	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	136	ASN	0	-0.084	-0.050	18.175	-0.034	-0.034	0.000	0.000	0.000	0.000
131	A	137	ARG	1	0.847	0.932	19.847	0.297	0.297	0.000	0.000	0.000	0.000
132	A	138	LEU	0	0.043	0.027	13.261	0.020	0.020	0.000	0.000	0.000	0.000
133	A	139	TRP	0	0.052	0.024	13.638	-0.025	-0.025	0.000	0.000	0.000	0.000
134	A	140	LYS	1	0.853	0.924	16.145	0.351	0.351	0.000	0.000	0.000	0.000
135	A	141	HIS	0	-0.014	-0.023	14.232	0.024	0.024	0.000	0.000	0.000	0.000
136	A	142	ALA	0	0.027	0.023	12.625	0.025	0.025	0.000	0.000	0.000	0.000
137	A	143	ALA	0	-0.065	-0.016	14.184	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	144	THR	0	-0.041	-0.012	16.822	0.064	0.064	0.000	0.000	0.000	0.000
139	A	154	ASP	-1	-0.867	-0.928	12.577	-1.470	-1.470	0.000	0.000	0.000	0.000
140	A	155	ARG	1	0.937	0.943	14.397	0.766	0.766	0.000	0.000	0.000	0.000
141	A	156	HIS	0	0.073	0.029	17.489	0.040	0.040	0.000	0.000	0.000	0.000
142	A	157	GLU	-1	-0.851	-0.916	14.134	-1.326	-1.326	0.000	0.000	0.000	0.000
143	A	158	VAL	0	0.031	0.014	15.395	0.047	0.047	0.000	0.000	0.000	0.000
144	A	159	ASP	-1	-0.926	-0.964	17.733	-0.538	-0.538	0.000	0.000	0.000	0.000
145	A	160	ALA	0	-0.066	-0.040	21.163	0.059	0.059	0.000	0.000	0.000	0.000
146	A	161	ILE	0	0.028	0.024	15.685	0.069	0.069	0.000	0.000	0.000	0.000
147	A	162	THR	0	-0.032	-0.019	19.195	0.082	0.082	0.000	0.000	0.000	0.000
148	A	163	LYS	1	0.905	0.949	21.246	0.530	0.530	0.000	0.000	0.000	0.000
149	A	164	GLN	0	0.061	0.020	21.847	0.045	0.045	0.000	0.000	0.000	0.000
150	A	165	TYR	0	0.038	0.010	16.517	0.056	0.056	0.000	0.000	0.000	0.000
151	A	166	ARG	1	0.894	0.947	22.684	0.391	0.391	0.000	0.000	0.000	0.000
152	A	167	PHE	0	-0.024	-0.006	25.872	0.029	0.029	0.000	0.000	0.000	0.000
153	A	168	GLY	0	0.019	0.016	25.814	0.021	0.021	0.000	0.000	0.000	0.000
154	A	169	PRO	0	0.013	-0.003	24.992	0.027	0.027	0.000	0.000	0.000	0.000
155	A	170	GLY	0	0.030	0.027	27.889	0.022	0.022	0.000	0.000	0.000	0.000
156	A	171	LEU	0	0.036	0.024	30.355	0.019	0.019	0.000	0.000	0.000	0.000
157	A	172	TYR	0	0.043	0.001	27.382	0.010	0.010	0.000	0.000	0.000	0.000
158	A	173	LEU	0	0.006	0.002	31.240	0.016	0.016	0.000	0.000	0.000	0.000
159	A	174	VAL	0	-0.025	0.006	33.517	0.016	0.016	0.000	0.000	0.000	0.000
160	A	175	ALA	0	0.030	0.004	33.648	0.012	0.012	0.000	0.000	0.000	0.000
161	A	176	PHE	0	0.018	0.019	33.864	0.013	0.013	0.000	0.000	0.000	0.000
162	A	177	ALA	0	-0.001	0.035	35.789	0.013	0.013	0.000	0.000	0.000	0.000
163	A	178	LEU	0	-0.010	-0.016	37.920	0.010	0.010	0.000	0.000	0.000	0.000
164	A	179	SER	0	-0.079	-0.090	38.228	0.010	0.010	0.000	0.000	0.000	0.000
165	A	180	PHE	0	-0.016	-0.010	39.312	0.008	0.008	0.000	0.000	0.000	0.000
166	A	181	ILE	0	-0.040	-0.006	43.189	0.007	0.007	0.000	0.000	0.000	0.000
167	A	182	SER	0	-0.025	-0.025	43.787	0.006	0.006	0.000	0.000	0.000	0.000
168	A	183	VAL	0	0.079	0.032	41.496	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	184	TRP	0	0.021	0.008	41.234	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	185	LEU	0	0.013	0.013	41.399	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	186	SER	0	-0.033	0.007	37.478	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	187	VAL	0	0.064	0.010	36.792	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	188	GLY	0	0.009	0.014	36.470	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	189	VAL	0	-0.031	-0.004	34.342	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	190	CYS	0	-0.007	-0.007	32.656	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	191	PHE	0	0.022	0.017	31.876	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	192	VAL	0	0.007	-0.002	32.480	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	193	LEU	0	-0.013	-0.010	30.258	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	194	ALA	0	0.026	0.021	27.934	-0.028	-0.028	0.000	0.000	0.000	0.000
180	A	195	ILE	0	0.018	0.009	27.581	-0.027	-0.027	0.000	0.000	0.000	0.000
181	A	196	TYR	0	-0.049	-0.024	28.664	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	197	PHE	0	0.005	-0.009	23.503	-0.025	-0.025	0.000	0.000	0.000	0.000
183	A	198	ALA	0	0.013	0.011	23.982	-0.048	-0.048	0.000	0.000	0.000	0.000
184	A	199	LEU	0	-0.028	-0.014	24.123	-0.032	-0.032	0.000	0.000	0.000	0.000
185	A	200	ARG	1	0.893	0.951	24.498	0.425	0.425	0.000	0.000	0.000	0.000
186	A	201	SER	0	-0.062	-0.032	19.652	-0.052	-0.052	0.000	0.000	0.000	0.000
187	A	202	ASN	0	-0.081	-0.041	19.403	-0.046	-0.046	0.000	0.000	0.000	0.000
188	A	203	ALA	0	0.055	0.043	18.097	-0.058	-0.058	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLN)