FMO DATABASE

FMODB ID: 5JK9Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1818305.023104
FMO2-HF: Nuclear repulsion	1745700.717741
FMO2-HF: Total energy	-72604.305363
FMO2-MP2: Total energy	-72817.088853

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.
-3.212	0.455	0.384	-2.03	-2.021	0.004

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 : 0.024 / q_NPA : 0.007

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	0.039	0.040	3.810	-2.395	0.555	-0.025	-1.598	-1.326	0.003
4	A	75	ALA	0	0.011	-0.002	6.340	0.105	0.105	0.000	0.000	0.000	0.000
5	A	76	SER	0	-0.017	0.008	10.001	0.020	0.020	0.000	0.000	0.000	0.000
6	A	77	SER	0	0.043	-0.006	13.272	0.028	0.028	0.000	0.000	0.000	0.000
7	A	78	THR	0	0.010	0.014	16.780	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	79	THR	0	0.001	0.003	19.985	0.014	0.014	0.000	0.000	0.000	0.000
9	A	80	GLU	-1	-0.880	-0.927	20.008	-0.191	-0.191	0.000	0.000	0.000	0.000
10	A	81	ASP	-1	-0.912	-0.957	21.092	-0.124	-0.124	0.000	0.000	0.000	0.000
11	A	82	LEU	0	-0.069	-0.012	18.776	0.016	0.016	0.000	0.000	0.000	0.000
12	A	83	LYS	1	0.927	0.965	16.708	0.154	0.154	0.000	0.000	0.000	0.000
13	A	84	VAL	0	0.035	0.017	12.720	0.029	0.029	0.000	0.000	0.000	0.000
14	A	85	SER	0	-0.025	-0.004	10.327	-0.080	-0.080	0.000	0.000	0.000	0.000
15	A	86	THR	0	0.036	0.004	6.237	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	87	THR	0	-0.003	0.007	6.338	-0.074	-0.074	0.000	0.000	0.000	0.000
17	A	88	ALA	0	0.037	0.001	2.681	-1.137	-0.493	0.409	-0.474	-0.580	0.001
18	A	89	GLY	0	-0.003	-0.014	3.510	-1.272	-1.385	0.001	0.093	0.019	0.000
19	A	90	ALA	0	0.010	0.029	6.577	-0.147	-0.147	0.000	0.000	0.000	0.000
20	A	91	ALA	0	0.028	0.026	7.557	-0.245	-0.245	0.000	0.000	0.000	0.000
21	A	92	ALA	0	0.014	-0.002	8.570	-0.053	-0.053	0.000	0.000	0.000	0.000
22	A	93	GLY	0	0.013	0.006	10.028	0.099	0.099	0.000	0.000	0.000	0.000
23	A	94	THR	0	-0.019	0.002	13.664	-0.039	-0.039	0.000	0.000	0.000	0.000
24	A	95	TYR	0	-0.030	-0.027	12.617	0.055	0.055	0.000	0.000	0.000	0.000
25	A	96	LYS	1	0.961	0.984	18.078	0.109	0.109	0.000	0.000	0.000	0.000
26	A	97	ILE	0	0.019	-0.003	18.043	0.013	0.013	0.000	0.000	0.000	0.000
27	A	98	ASN	0	0.009	0.027	22.425	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	99	VAL	0	-0.002	0.000	24.002	0.006	0.006	0.000	0.000	0.000	0.000
29	A	100	THR	0	-0.011	-0.022	26.635	0.000	0.000	0.000	0.000	0.000	0.000
30	A	101	GLN	0	-0.062	-0.034	29.228	0.003	0.003	0.000	0.000	0.000	0.000
31	A	102	LEU	0	-0.017	0.014	26.930	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	103	ALA	0	-0.009	-0.010	27.860	0.004	0.004	0.000	0.000	0.000	0.000
33	A	104	ALA	0	-0.002	-0.005	29.531	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	105	ALA	0	0.021	0.008	32.308	0.004	0.004	0.000	0.000	0.000	0.000
35	A	106	GLN	0	-0.003	-0.004	33.889	0.000	0.000	0.000	0.000	0.000	0.000
36	A	107	SER	0	-0.040	-0.012	37.497	0.001	0.001	0.000	0.000	0.000	0.000
37	A	108	LEU	0	0.020	0.006	39.392	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	109	ALA	0	0.028	0.002	42.975	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	110	THR	0	0.025	0.007	45.635	0.001	0.001	0.000	0.000	0.000	0.000
40	A	111	LYS	1	0.944	0.983	49.144	0.007	0.007	0.000	0.000	0.000	0.000
41	A	112	THR	0	-0.041	0.002	51.918	0.000	0.000	0.000	0.000	0.000	0.000
42	A	113	THR	0	-0.015	-0.005	50.932	0.000	0.000	0.000	0.000	0.000	0.000
43	A	114	PHE	0	0.047	0.005	52.241	0.001	0.001	0.000	0.000	0.000	0.000
44	A	115	ALA	0	0.052	0.040	53.615	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	116	THR	0	-0.044	-0.034	53.405	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	117	THR	0	-0.002	-0.017	48.154	0.000	0.000	0.000	0.000	0.000	0.000
47	A	118	LYS	1	0.952	0.968	50.998	0.009	0.009	0.000	0.000	0.000	0.000
48	A	119	GLU	-1	-0.936	-0.962	53.460	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	120	GLN	0	0.000	0.003	54.532	0.001	0.001	0.000	0.000	0.000	0.000
50	A	121	LEU	0	0.012	0.003	51.217	0.000	0.000	0.000	0.000	0.000	0.000
51	A	122	GLY	0	0.016	0.008	55.178	0.000	0.000	0.000	0.000	0.000	0.000
52	A	123	ASP	-1	-0.898	-0.960	56.049	0.001	0.001	0.000	0.000	0.000	0.000
53	A	124	THR	0	-0.016	-0.021	59.074	0.000	0.000	0.000	0.000	0.000	0.000
54	A	125	SER	0	-0.059	-0.019	60.736	0.000	0.000	0.000	0.000	0.000	0.000
55	A	126	VAL	0	-0.037	-0.004	57.229	0.001	0.001	0.000	0.000	0.000	0.000
56	A	127	THR	0	-0.013	-0.009	58.204	0.000	0.000	0.000	0.000	0.000	0.000
57	A	128	SER	0	-0.053	-0.028	53.395	0.000	0.000	0.000	0.000	0.000	0.000
58	A	129	ARG	1	0.778	0.889	51.848	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	130	THR	0	0.025	0.010	47.692	0.001	0.001	0.000	0.000	0.000	0.000
60	A	131	ILE	0	-0.011	0.001	45.420	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	132	LYS	1	0.955	0.996	45.530	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	133	ILE	0	0.003	-0.015	40.544	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	134	GLU	-1	-0.943	-0.985	41.310	0.017	0.017	0.000	0.000	0.000	0.000
64	A	135	GLN	0	0.027	-0.004	35.557	0.000	0.000	0.000	0.000	0.000	0.000
65	A	136	PRO	0	-0.022	0.009	36.606	0.003	0.003	0.000	0.000	0.000	0.000
66	A	137	GLY	0	0.016	0.011	33.777	0.003	0.003	0.000	0.000	0.000	0.000
67	A	138	ARG	1	0.750	0.874	33.895	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	139	LYS	1	0.827	0.895	35.941	-0.042	-0.042	0.000	0.000	0.000	0.000
69	A	140	GLU	-1	-0.895	-0.936	37.821	0.036	0.036	0.000	0.000	0.000	0.000
70	A	141	PRO	0	0.023	0.006	39.498	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	142	LEU	0	0.011	0.025	38.382	0.002	0.002	0.000	0.000	0.000	0.000
72	A	143	GLU	-1	-0.942	-0.981	41.223	0.016	0.016	0.000	0.000	0.000	0.000
73	A	144	ILE	0	0.011	0.012	41.194	0.001	0.001	0.000	0.000	0.000	0.000
74	A	145	LYS	1	0.927	0.967	44.850	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	146	LEU	0	-0.008	-0.003	47.846	0.000	0.000	0.000	0.000	0.000	0.000
76	A	147	ASP	-1	-0.875	-0.960	50.236	0.012	0.012	0.000	0.000	0.000	0.000
77	A	148	LYS	1	0.898	0.937	49.201	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	149	GLY	0	-0.002	0.011	53.205	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	150	ASP	-1	-0.800	-0.910	52.103	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	151	THR	0	-0.044	-0.025	51.844	0.001	0.001	0.000	0.000	0.000	0.000
81	A	152	SER	0	0.007	0.012	51.214	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	153	MET	0	-0.009	0.002	46.662	0.001	0.001	0.000	0.000	0.000	0.000
83	A	154	GLU	-1	-0.883	-0.948	46.442	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	155	ALA	0	0.023	0.036	46.057	0.001	0.001	0.000	0.000	0.000	0.000
85	A	156	ILE	0	-0.007	-0.009	45.876	0.002	0.002	0.000	0.000	0.000	0.000
86	A	157	ARG	1	0.830	0.910	41.434	0.011	0.011	0.000	0.000	0.000	0.000
87	A	158	ASP	-1	-0.853	-0.930	41.960	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	159	ALA	0	0.011	0.018	41.952	0.002	0.002	0.000	0.000	0.000	0.000
89	A	160	ILE	0	-0.049	-0.039	39.586	0.002	0.002	0.000	0.000	0.000	0.000
90	A	161	ASN	0	-0.015	-0.020	37.727	0.002	0.002	0.000	0.000	0.000	0.000
91	A	162	ASP	-1	-0.916	-0.947	37.240	0.007	0.007	0.000	0.000	0.000	0.000
92	A	163	ALA	0	-0.090	-0.044	38.171	0.003	0.003	0.000	0.000	0.000	0.000
93	A	164	ASP	-1	-0.956	-0.966	32.294	0.021	0.021	0.000	0.000	0.000	0.000
94	A	165	SER	0	0.015	0.019	33.615	0.004	0.004	0.000	0.000	0.000	0.000
95	A	166	GLY	0	-0.019	-0.004	32.258	0.000	0.000	0.000	0.000	0.000	0.000
96	A	167	ILE	0	-0.043	-0.030	33.071	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	168	ALA	0	0.026	0.031	34.767	0.001	0.001	0.000	0.000	0.000	0.000
98	A	169	ALA	0	-0.004	0.002	36.763	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	170	SER	0	-0.048	-0.028	38.775	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	171	ILE	0	0.019	-0.004	40.834	0.001	0.001	0.000	0.000	0.000	0.000
101	A	172	VAL	0	0.016	0.017	42.049	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	173	LYS	1	0.864	0.938	44.531	0.024	0.024	0.000	0.000	0.000	0.000
103	A	174	VAL	0	-0.003	-0.001	46.755	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	175	LYS	1	0.813	0.887	48.535	0.018	0.018	0.000	0.000	0.000	0.000
105	A	176	GLU	-1	-0.894	-0.956	51.109	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	177	ASN	0	-0.043	-0.019	53.552	0.001	0.001	0.000	0.000	0.000	0.000
107	A	178	GLU	-1	-0.790	-0.868	52.212	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	179	PHE	0	-0.048	-0.029	48.011	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	180	GLN	0	0.025	0.003	46.955	0.000	0.000	0.000	0.000	0.000	0.000
110	A	181	LEU	0	-0.004	-0.002	44.511	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	182	VAL	0	-0.011	-0.007	40.353	0.000	0.000	0.000	0.000	0.000	0.000
112	A	183	LEU	0	0.021	0.008	40.555	0.001	0.001	0.000	0.000	0.000	0.000
113	A	184	THR	0	-0.004	-0.001	34.785	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	185	ALA	0	0.014	0.033	35.192	0.002	0.002	0.000	0.000	0.000	0.000
115	A	186	ASN	0	0.052	0.012	29.746	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	187	SER	0	-0.066	-0.073	28.549	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	188	GLY	0	0.044	0.033	30.442	0.004	0.004	0.000	0.000	0.000	0.000
118	A	189	THR	0	-0.015	-0.030	31.712	0.001	0.001	0.000	0.000	0.000	0.000
119	A	190	ASP	-1	-0.907	-0.954	31.711	0.016	0.016	0.000	0.000	0.000	0.000
120	A	191	ASN	0	-0.072	-0.041	30.828	0.007	0.007	0.000	0.000	0.000	0.000
121	A	192	THR	0	-0.006	0.000	35.128	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	193	MET	0	-0.019	-0.009	38.499	0.003	0.003	0.000	0.000	0.000	0.000
123	A	194	LYS	1	0.920	0.982	41.055	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	195	ILE	0	0.015	0.015	43.189	0.002	0.002	0.000	0.000	0.000	0.000
125	A	196	THR	0	-0.032	-0.015	46.116	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	197	VAL	0	0.020	0.003	48.775	0.001	0.001	0.000	0.000	0.000	0.000
127	A	198	GLU	-1	-0.941	-0.972	50.244	0.013	0.013	0.000	0.000	0.000	0.000
128	A	199	GLY	0	0.019	-0.012	53.175	0.000	0.000	0.000	0.000	0.000	0.000
129	A	200	ASP	-1	-0.742	-0.860	54.835	0.002	0.002	0.000	0.000	0.000	0.000
130	A	201	THR	0	0.036	0.008	55.603	0.000	0.000	0.000	0.000	0.000	0.000
131	A	202	LYS	1	0.944	1.000	57.313	0.002	0.002	0.000	0.000	0.000	0.000
132	A	203	LEU	0	0.026	0.011	50.821	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	204	ASN	0	0.009	0.003	52.508	0.000	0.000	0.000	0.000	0.000	0.000
134	A	205	ASP	-1	-0.907	-0.953	53.067	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	206	LEU	0	-0.102	-0.039	51.425	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	207	LEU	0	-0.018	-0.051	47.260	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	208	ALA	0	-0.010	0.020	48.125	0.000	0.000	0.000	0.000	0.000	0.000
138	A	209	TYR	0	-0.028	-0.025	44.193	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	210	ASP	-1	-0.792	-0.910	46.918	0.005	0.005	0.000	0.000	0.000	0.000
140	A	211	SER	0	0.048	-0.004	42.499	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	212	THR	0	-0.075	-0.017	44.538	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	213	THR	0	-0.056	-0.030	45.950	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	214	ASN	0	-0.040	-0.008	44.781	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	215	THR	0	-0.045	-0.012	47.493	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	216	GLY	0	0.034	0.008	49.408	0.001	0.001	0.000	0.000	0.000	0.000
146	A	217	ASN	0	-0.053	-0.032	51.086	0.000	0.000	0.000	0.000	0.000	0.000
147	A	218	MET	0	-0.011	0.028	45.306	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	219	GLN	0	-0.055	-0.038	47.131	0.001	0.001	0.000	0.000	0.000	0.000
149	A	220	GLU	-1	-0.847	-0.925	41.935	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	221	LEU	0	-0.059	-0.033	42.477	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	222	VAL	0	-0.031	-0.011	36.384	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	223	LYS	1	1.002	1.011	38.888	0.020	0.020	0.000	0.000	0.000	0.000
153	A	224	ALA	0	-0.009	-0.001	35.403	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	225	GLU	-1	-0.922	-0.971	33.006	-0.025	-0.025	0.000	0.000	0.000	0.000
155	A	226	ASN	0	-0.003	0.009	29.845	0.000	0.000	0.000	0.000	0.000	0.000
156	A	227	ALA	0	0.001	0.003	25.795	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	228	LYS	1	0.943	0.966	27.813	0.030	0.030	0.000	0.000	0.000	0.000
158	A	229	LEU	0	-0.009	-0.007	21.504	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	230	ASN	0	-0.034	-0.020	25.233	0.000	0.000	0.000	0.000	0.000	0.000
160	A	231	VAL	0	0.037	0.012	18.608	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	232	ASN	0	-0.060	-0.039	18.566	0.003	0.003	0.000	0.000	0.000	0.000
162	A	233	GLY	0	0.032	0.013	22.669	0.007	0.007	0.000	0.000	0.000	0.000
163	A	234	ILE	0	-0.035	-0.004	22.076	0.010	0.010	0.000	0.000	0.000	0.000
164	A	235	ASP	-1	-0.858	-0.910	24.715	-0.046	-0.046	0.000	0.000	0.000	0.000
165	A	236	ILE	0	-0.067	-0.032	22.065	0.008	0.008	0.000	0.000	0.000	0.000
166	A	237	GLU	-1	-0.881	-0.950	25.358	-0.017	-0.017	0.000	0.000	0.000	0.000
167	A	238	ARG	1	0.832	0.894	20.289	0.006	0.006	0.000	0.000	0.000	0.000
168	A	239	GLN	0	0.109	0.067	26.041	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	240	SER	0	0.051	0.042	23.427	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	241	ASN	0	0.041	0.017	24.082	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	242	THR	0	-0.006	0.018	18.530	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	243	VAL	0	-0.006	-0.002	19.101	0.017	0.017	0.000	0.000	0.000	0.000
173	A	244	THR	0	0.030	0.012	16.100	-0.022	-0.022	0.000	0.000	0.000	0.000
174	A	245	ASP	-1	-0.876	-0.943	15.900	0.094	0.094	0.000	0.000	0.000	0.000
175	A	246	ALA	0	-0.041	0.007	16.755	0.005	0.005	0.000	0.000	0.000	0.000
176	A	247	PRO	0	0.021	0.006	13.838	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	248	GLN	0	0.043	-0.004	13.828	0.008	0.008	0.000	0.000	0.000	0.000
178	A	249	GLY	0	-0.038	-0.012	10.263	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	250	ILE	0	-0.002	0.006	9.655	-0.084	-0.084	0.000	0.000	0.000	0.000
180	A	251	THR	0	-0.028	-0.008	12.116	0.061	0.061	0.000	0.000	0.000	0.000
181	A	252	LEU	0	-0.003	-0.008	14.329	-0.052	-0.052	0.000	0.000	0.000	0.000
182	A	253	THR	0	-0.012	-0.011	17.082	0.028	0.028	0.000	0.000	0.000	0.000
183	A	254	LEU	0	-0.049	-0.027	19.712	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	255	THR	0	-0.017	-0.038	22.662	0.007	0.007	0.000	0.000	0.000	0.000
185	A	256	LYS	1	0.971	0.980	25.079	0.102	0.102	0.000	0.000	0.000	0.000
186	A	257	LYS	1	0.949	0.981	26.416	0.060	0.060	0.000	0.000	0.000	0.000
187	A	258	VAL	0	-0.012	0.003	23.574	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	259	THR	0	0.020	-0.004	26.960	0.007	0.007	0.000	0.000	0.000	0.000
189	A	260	ASP	-1	-0.928	-0.975	25.661	-0.101	-0.101	0.000	0.000	0.000	0.000
190	A	261	ALA	0	-0.005	0.015	21.389	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	262	THR	0	-0.024	-0.027	18.072	0.012	0.012	0.000	0.000	0.000	0.000
192	A	263	VAL	0	-0.004	0.008	13.912	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	264	THR	0	0.001	-0.009	12.720	0.038	0.038	0.000	0.000	0.000	0.000
194	A	265	VAL	0	-0.013	0.008	8.413	-0.064	-0.064	0.000	0.000	0.000	0.000
195	A	266	THR	0	-0.009	-0.011	7.418	0.090	0.090	0.000	0.000	0.000	0.000
196	A	267	LYS	1	0.861	0.929	4.338	1.811	1.997	-0.001	-0.051	-0.134	0.000

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