FMO DATABASE

FMODB ID: VQ181

Calculation Name: 5H5T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H5T

Chain ID: A

ChEMBL ID:

UniProt ID: P16328

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptAll
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	196
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1819264.663082
FMO2-HF: Nuclear repulsion	1746658.890601
FMO2-HF: Total energy	-72605.772481
FMO2-MP2: Total energy	-72818.649463

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:72:SER)

Summations of interaction energy for fragment #1(A:72:SER)

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.
-0.561	2.969	0.541	-1.951	-2.119	0.002

Interaction energy analysis for fragmet #1(A:72:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.032

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	74	VAL	0	0.035	0.040	3.893	-1.803	0.916	-0.014	-1.474	-1.230	0.003
4	A	75	ALA	0	0.014	0.010	6.299	-0.242	-0.242	0.000	0.000	0.000	0.000
5	A	76	SER	0	-0.013	0.004	9.985	0.104	0.104	0.000	0.000	0.000	0.000
6	A	77	SER	0	0.043	-0.002	13.442	-0.059	-0.059	0.000	0.000	0.000	0.000
7	A	78	THR	0	0.001	0.016	17.146	0.018	0.018	0.000	0.000	0.000	0.000
8	A	79	THR	0	-0.006	-0.008	20.403	0.010	0.010	0.000	0.000	0.000	0.000
9	A	80	GLU	-1	-0.868	-0.926	20.142	0.033	0.033	0.000	0.000	0.000	0.000
10	A	81	ASP	-1	-0.815	-0.881	21.222	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	82	LEU	0	-0.057	-0.007	19.112	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	83	LYS	1	0.934	0.959	17.306	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	84	VAL	0	0.019	-0.004	12.294	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	85	SER	0	-0.019	-0.003	10.692	0.030	0.030	0.000	0.000	0.000	0.000
15	A	86	THR	0	0.014	0.000	7.060	0.019	0.019	0.000	0.000	0.000	0.000
16	A	87	THR	0	-0.007	-0.003	6.573	-0.131	-0.131	0.000	0.000	0.000	0.000
17	A	88	ALA	0	0.036	0.001	2.706	-0.667	-0.140	0.554	-0.417	-0.664	-0.001
18	A	89	GLY	0	0.008	0.012	3.844	-1.160	-1.144	0.002	-0.009	-0.009	0.000
19	A	90	ALA	0	-0.022	0.008	6.892	0.162	0.162	0.000	0.000	0.000	0.000
20	A	91	ALA	0	0.042	0.028	8.206	-0.346	-0.346	0.000	0.000	0.000	0.000
21	A	92	ALA	0	0.007	0.008	9.013	0.064	0.064	0.000	0.000	0.000	0.000
22	A	93	GLY	0	0.018	0.007	10.748	0.067	0.067	0.000	0.000	0.000	0.000
23	A	94	THR	0	-0.013	0.002	14.236	0.012	0.012	0.000	0.000	0.000	0.000
24	A	95	TYR	0	-0.021	-0.034	13.104	0.011	0.011	0.000	0.000	0.000	0.000
25	A	96	LYS	1	0.823	0.911	18.511	0.112	0.112	0.000	0.000	0.000	0.000
26	A	97	ILE	0	0.003	-0.007	18.761	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	98	ASN	0	-0.020	0.004	23.167	0.022	0.022	0.000	0.000	0.000	0.000
28	A	99	VAL	0	0.001	0.002	24.654	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	100	THR	0	0.010	-0.003	27.393	0.008	0.008	0.000	0.000	0.000	0.000
30	A	101	GLN	0	-0.064	-0.042	29.826	0.007	0.007	0.000	0.000	0.000	0.000
31	A	102	LEU	0	-0.013	-0.001	27.194	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	103	ALA	0	-0.017	-0.004	28.168	0.001	0.001	0.000	0.000	0.000	0.000
33	A	104	ALA	0	-0.008	-0.007	29.925	0.004	0.004	0.000	0.000	0.000	0.000
34	A	105	ALA	0	0.038	0.028	32.695	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	106	GLN	0	-0.002	-0.012	34.273	0.001	0.001	0.000	0.000	0.000	0.000
36	A	107	SER	0	-0.036	-0.027	37.869	0.002	0.002	0.000	0.000	0.000	0.000
37	A	108	LEU	0	0.027	0.012	39.743	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	109	ALA	0	0.021	0.004	43.385	0.002	0.002	0.000	0.000	0.000	0.000
39	A	110	THR	0	0.026	0.004	46.078	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	111	LYS	1	0.840	0.921	49.672	0.006	0.006	0.000	0.000	0.000	0.000
41	A	112	THR	0	-0.014	0.005	52.378	0.000	0.000	0.000	0.000	0.000	0.000
42	A	113	THR	0	-0.036	-0.008	51.302	0.000	0.000	0.000	0.000	0.000	0.000
43	A	114	PHE	0	0.027	0.004	52.187	0.000	0.000	0.000	0.000	0.000	0.000
44	A	115	ALA	0	0.018	0.015	54.209	0.001	0.001	0.000	0.000	0.000	0.000
45	A	116	THR	0	-0.079	-0.081	53.707	0.001	0.001	0.000	0.000	0.000	0.000
46	A	117	THR	0	-0.022	-0.033	48.332	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	118	LYS	1	0.882	0.911	49.911	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	119	GLU	-1	-0.780	-0.861	53.812	0.007	0.007	0.000	0.000	0.000	0.000
49	A	120	GLN	0	-0.006	-0.012	54.951	0.000	0.000	0.000	0.000	0.000	0.000
50	A	121	LEU	0	0.032	0.016	51.197	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	122	GLY	0	0.054	0.032	55.171	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	123	ASP	-1	-0.827	-0.899	55.980	0.003	0.003	0.000	0.000	0.000	0.000
53	A	124	THR	0	0.008	0.000	58.930	0.000	0.000	0.000	0.000	0.000	0.000
54	A	125	SER	0	-0.108	-0.067	60.840	0.000	0.000	0.000	0.000	0.000	0.000
55	A	126	VAL	0	-0.037	-0.003	57.708	0.000	0.000	0.000	0.000	0.000	0.000
56	A	127	THR	0	0.006	0.002	58.323	0.000	0.000	0.000	0.000	0.000	0.000
57	A	128	SER	0	-0.078	-0.070	53.303	0.000	0.000	0.000	0.000	0.000	0.000
58	A	129	ARG	1	0.758	0.861	52.100	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	130	THR	0	0.013	-0.001	47.789	0.001	0.001	0.000	0.000	0.000	0.000
60	A	131	ILE	0	0.016	0.017	45.847	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	132	LYS	1	0.793	0.881	45.887	0.005	0.005	0.000	0.000	0.000	0.000
62	A	133	ILE	0	0.021	0.002	40.988	0.000	0.000	0.000	0.000	0.000	0.000
63	A	134	GLU	-1	-0.829	-0.896	41.740	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	135	GLN	0	0.051	0.010	35.685	0.002	0.002	0.000	0.000	0.000	0.000
65	A	136	PRO	0	-0.012	0.005	37.056	0.000	0.000	0.000	0.000	0.000	0.000
66	A	137	GLY	0	0.004	0.009	34.037	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	138	ARG	1	0.749	0.864	34.118	0.009	0.009	0.000	0.000	0.000	0.000
68	A	139	LYS	1	0.846	0.910	36.285	0.014	0.014	0.000	0.000	0.000	0.000
69	A	140	GLU	-1	-0.888	-0.931	38.132	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	141	PRO	0	0.011	-0.004	40.002	0.000	0.000	0.000	0.000	0.000	0.000
71	A	142	LEU	0	0.009	0.021	38.217	0.001	0.001	0.000	0.000	0.000	0.000
72	A	143	GLU	-1	-0.852	-0.925	41.422	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	144	ILE	0	0.030	0.036	40.991	0.001	0.001	0.000	0.000	0.000	0.000
74	A	145	LYS	1	0.847	0.915	44.903	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	146	LEU	0	-0.009	-0.002	48.006	0.001	0.001	0.000	0.000	0.000	0.000
76	A	147	ASP	-1	-0.809	-0.870	50.454	0.006	0.006	0.000	0.000	0.000	0.000
77	A	148	LYS	1	0.873	0.914	49.817	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	149	GLY	0	0.016	0.012	53.543	0.001	0.001	0.000	0.000	0.000	0.000
79	A	150	ASP	-1	-0.772	-0.841	52.155	0.010	0.010	0.000	0.000	0.000	0.000
80	A	151	THR	0	-0.057	-0.033	52.344	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	152	SER	0	-0.026	-0.032	51.311	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	153	MET	0	-0.003	0.010	47.892	0.000	0.000	0.000	0.000	0.000	0.000
83	A	154	GLU	-1	-0.788	-0.856	46.724	0.015	0.015	0.000	0.000	0.000	0.000
84	A	155	ALA	0	0.032	0.030	46.292	0.000	0.000	0.000	0.000	0.000	0.000
85	A	156	ILE	0	-0.017	-0.016	46.262	0.000	0.000	0.000	0.000	0.000	0.000
86	A	157	ARG	1	0.724	0.812	42.227	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	158	ASP	-1	-0.781	-0.860	42.069	0.016	0.016	0.000	0.000	0.000	0.000
88	A	159	ALA	0	0.024	0.015	41.946	0.000	0.000	0.000	0.000	0.000	0.000
89	A	160	ILE	0	-0.045	-0.033	39.756	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	161	ASN	0	-0.016	-0.014	37.953	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	162	ASP	-1	-0.905	-0.953	37.268	0.019	0.019	0.000	0.000	0.000	0.000
92	A	163	ALA	0	-0.105	-0.044	38.592	0.000	0.000	0.000	0.000	0.000	0.000
93	A	164	ASP	-1	-0.958	-0.973	31.997	0.013	0.013	0.000	0.000	0.000	0.000
94	A	165	SER	0	0.031	0.021	33.762	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	166	GLY	0	-0.020	-0.006	32.093	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	167	ILE	0	-0.041	-0.034	32.891	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	168	ALA	0	0.015	0.032	34.966	0.002	0.002	0.000	0.000	0.000	0.000
98	A	169	ALA	0	-0.011	-0.007	36.999	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	170	SER	0	-0.043	-0.022	39.264	0.002	0.002	0.000	0.000	0.000	0.000
100	A	171	ILE	0	-0.001	-0.013	41.342	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	172	VAL	0	-0.001	0.005	42.598	0.001	0.001	0.000	0.000	0.000	0.000
102	A	173	LYS	1	0.810	0.896	45.113	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	174	VAL	0	0.003	0.006	47.456	0.001	0.001	0.000	0.000	0.000	0.000
104	A	175	LYS	1	0.794	0.882	48.955	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	176	GLU	-1	-0.817	-0.898	51.691	0.013	0.013	0.000	0.000	0.000	0.000
106	A	177	ASN	0	-0.056	-0.030	53.881	0.000	0.000	0.000	0.000	0.000	0.000
107	A	178	GLU	-1	-0.792	-0.870	52.985	0.005	0.005	0.000	0.000	0.000	0.000
108	A	179	PHE	0	-0.016	-0.015	48.621	0.001	0.001	0.000	0.000	0.000	0.000
109	A	180	GLN	0	-0.008	-0.011	47.463	0.000	0.000	0.000	0.000	0.000	0.000
110	A	181	LEU	0	0.018	0.001	44.999	0.001	0.001	0.000	0.000	0.000	0.000
111	A	182	VAL	0	-0.011	-0.014	40.941	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	183	LEU	0	0.017	0.017	40.830	0.002	0.002	0.000	0.000	0.000	0.000
113	A	184	THR	0	-0.001	0.004	35.288	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	185	ALA	0	0.016	0.029	35.376	0.002	0.002	0.000	0.000	0.000	0.000
115	A	186	ASN	0	0.035	0.013	30.138	0.004	0.004	0.000	0.000	0.000	0.000
116	A	187	SER	0	-0.058	-0.059	28.573	0.000	0.000	0.000	0.000	0.000	0.000
117	A	188	GLY	0	0.054	0.021	30.767	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	189	THR	0	-0.021	-0.026	32.001	0.003	0.003	0.000	0.000	0.000	0.000
119	A	190	ASP	-1	-0.855	-0.917	32.371	-0.041	-0.041	0.000	0.000	0.000	0.000
120	A	191	ASN	0	-0.053	-0.031	31.120	0.005	0.005	0.000	0.000	0.000	0.000
121	A	192	THR	0	-0.016	-0.014	35.216	0.003	0.003	0.000	0.000	0.000	0.000
122	A	193	MET	0	-0.026	-0.007	38.678	0.000	0.000	0.000	0.000	0.000	0.000
123	A	194	LYS	1	0.804	0.911	41.308	0.011	0.011	0.000	0.000	0.000	0.000
124	A	195	ILE	0	0.003	0.001	43.127	0.000	0.000	0.000	0.000	0.000	0.000
125	A	196	THR	0	0.014	0.013	46.493	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	197	VAL	0	-0.028	-0.019	49.250	0.001	0.001	0.000	0.000	0.000	0.000
127	A	198	GLU	-1	-0.846	-0.903	50.281	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	199	GLY	0	0.020	-0.005	53.505	0.001	0.001	0.000	0.000	0.000	0.000
129	A	200	ASP	-1	-0.760	-0.865	54.900	0.003	0.003	0.000	0.000	0.000	0.000
130	A	201	THR	0	0.054	0.020	55.668	0.000	0.000	0.000	0.000	0.000	0.000
131	A	202	LYS	1	0.814	0.906	57.251	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	203	LEU	0	0.024	0.009	50.812	0.000	0.000	0.000	0.000	0.000	0.000
133	A	204	ASN	0	0.013	-0.003	52.761	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	205	ASP	-1	-0.903	-0.961	53.219	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	206	LEU	0	-0.068	-0.026	51.705	0.000	0.000	0.000	0.000	0.000	0.000
136	A	207	LEU	0	-0.008	-0.034	47.907	0.000	0.000	0.000	0.000	0.000	0.000
137	A	208	ALA	0	0.011	0.021	48.413	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	209	TYR	0	-0.046	-0.034	44.611	0.001	0.001	0.000	0.000	0.000	0.000
139	A	210	ASP	-1	-0.713	-0.826	46.748	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	211	SER	0	0.040	-0.002	42.783	0.000	0.000	0.000	0.000	0.000	0.000
141	A	212	THR	0	-0.125	-0.067	44.769	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	213	THR	0	-0.072	-0.054	46.514	0.000	0.000	0.000	0.000	0.000	0.000
143	A	214	ASN	0	-0.040	-0.015	44.761	0.001	0.001	0.000	0.000	0.000	0.000
144	A	215	THR	0	-0.052	-0.016	47.862	0.001	0.001	0.000	0.000	0.000	0.000
145	A	216	GLY	0	0.043	0.015	49.812	0.000	0.000	0.000	0.000	0.000	0.000
146	A	217	ASN	0	-0.057	-0.018	51.744	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	218	MET	0	0.009	0.035	45.158	0.001	0.001	0.000	0.000	0.000	0.000
148	A	219	GLN	0	-0.052	-0.036	47.505	0.000	0.000	0.000	0.000	0.000	0.000
149	A	220	GLU	-1	-0.811	-0.903	41.913	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	221	LEU	0	-0.065	-0.034	42.710	0.000	0.000	0.000	0.000	0.000	0.000
151	A	222	VAL	0	-0.046	-0.021	36.495	0.000	0.000	0.000	0.000	0.000	0.000
152	A	223	LYS	1	0.874	0.934	38.211	0.027	0.027	0.000	0.000	0.000	0.000
153	A	224	ALA	0	0.008	0.014	36.012	0.000	0.000	0.000	0.000	0.000	0.000
154	A	225	GLU	-1	-0.864	-0.919	33.641	-0.033	-0.033	0.000	0.000	0.000	0.000
155	A	226	ASN	0	0.023	0.011	30.291	0.003	0.003	0.000	0.000	0.000	0.000
156	A	227	ALA	0	0.009	0.013	26.155	0.001	0.001	0.000	0.000	0.000	0.000
157	A	228	LYS	1	0.813	0.886	28.083	0.050	0.050	0.000	0.000	0.000	0.000
158	A	229	LEU	0	-0.018	-0.014	21.961	0.006	0.006	0.000	0.000	0.000	0.000
159	A	230	ASN	0	-0.049	-0.030	25.936	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	231	VAL	0	0.030	0.000	19.396	0.002	0.002	0.000	0.000	0.000	0.000
161	A	232	ASN	0	-0.068	-0.044	19.038	0.010	0.010	0.000	0.000	0.000	0.000
162	A	233	GLY	0	0.036	0.027	23.103	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	234	ILE	0	-0.030	-0.002	22.552	0.010	0.010	0.000	0.000	0.000	0.000
164	A	235	ASP	-1	-0.845	-0.906	25.247	-0.094	-0.094	0.000	0.000	0.000	0.000
165	A	236	ILE	0	-0.057	-0.034	22.518	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	237	GLU	-1	-0.767	-0.870	25.762	-0.052	-0.052	0.000	0.000	0.000	0.000
167	A	238	ARG	1	0.802	0.891	20.748	0.122	0.122	0.000	0.000	0.000	0.000
168	A	239	GLN	0	0.043	0.036	26.383	0.008	0.008	0.000	0.000	0.000	0.000
169	A	240	SER	0	0.018	0.006	23.260	0.011	0.011	0.000	0.000	0.000	0.000
170	A	241	ASN	0	0.048	0.018	24.604	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	242	THR	0	-0.012	0.014	18.800	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	243	VAL	0	0.001	0.005	19.637	0.001	0.001	0.000	0.000	0.000	0.000
173	A	244	THR	0	0.035	-0.001	16.283	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	245	ASP	-1	-0.827	-0.896	16.451	-0.184	-0.184	0.000	0.000	0.000	0.000
175	A	246	ALA	0	-0.012	0.011	17.331	0.017	0.017	0.000	0.000	0.000	0.000
176	A	247	PRO	0	0.022	0.015	14.479	0.012	0.012	0.000	0.000	0.000	0.000
177	A	248	GLN	0	0.010	-0.029	14.796	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	249	GLY	0	-0.018	0.004	10.850	-0.075	-0.075	0.000	0.000	0.000	0.000
179	A	250	ILE	0	-0.011	-0.002	10.132	-0.103	-0.103	0.000	0.000	0.000	0.000
180	A	251	THR	0	-0.016	-0.006	12.504	0.062	0.062	0.000	0.000	0.000	0.000
181	A	252	LEU	0	0.015	0.009	14.535	0.001	0.001	0.000	0.000	0.000	0.000
182	A	253	THR	0	-0.015	-0.023	17.380	0.015	0.015	0.000	0.000	0.000	0.000
183	A	254	LEU	0	-0.023	0.001	19.993	0.008	0.008	0.000	0.000	0.000	0.000
184	A	255	THR	0	-0.038	-0.045	22.663	0.010	0.010	0.000	0.000	0.000	0.000
185	A	256	LYS	1	0.878	0.930	25.109	0.013	0.013	0.000	0.000	0.000	0.000
186	A	257	LYS	1	0.961	0.991	26.663	0.027	0.027	0.000	0.000	0.000	0.000
187	A	258	VAL	0	-0.018	-0.011	23.964	0.005	0.005	0.000	0.000	0.000	0.000
188	A	259	THR	0	0.004	-0.007	27.408	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	260	ASP	-1	-0.803	-0.908	26.494	-0.074	-0.074	0.000	0.000	0.000	0.000
190	A	261	ALA	0	0.022	0.038	22.038	0.002	0.002	0.000	0.000	0.000	0.000
191	A	262	THR	0	-0.017	-0.024	18.758	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	263	VAL	0	0.010	0.017	14.603	0.020	0.020	0.000	0.000	0.000	0.000
193	A	264	THR	0	-0.007	-0.016	13.552	-0.034	-0.034	0.000	0.000	0.000	0.000
194	A	265	VAL	0	-0.018	0.003	8.937	0.061	0.061	0.000	0.000	0.000	0.000
195	A	266	THR	0	-0.023	-0.017	8.448	0.074	0.074	0.000	0.000	0.000	0.000
196	A	267	LYS	1	0.871	0.916	4.468	3.391	3.659	-0.001	-0.051	-0.216	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:72:SER)