FMO DATABASE

FMODB ID: NNY5Q

Calculation Name: 1S7H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1S7H

Chain ID: A

ChEMBL ID:

UniProt ID: O34911

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:

Apendix: None

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	186
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1965837.901783
FMO2-HF: Nuclear repulsion	1893138.087731
FMO2-HF: Total energy	-72699.814052
FMO2-MP2: Total energy	-72908.307795

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:8:SER)

Summations of interaction energy for fragment #1(A:8: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.
-7.744	-4.874	6.357	-4.314	-4.912	-0.027

Interaction energy analysis for fragmet #1(A:8:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.021

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	10	ILE	0	-0.029	-0.001	2.842	-0.691	1.739	0.199	-1.148	-1.481	0.004
4	A	11	ALA	0	0.047	0.032	5.286	-0.709	-0.686	-0.001	-0.004	-0.018	0.000
5	A	12	GLY	0	0.012	-0.016	9.113	-0.070	-0.070	0.000	0.000	0.000	0.000
6	A	13	PHE	0	-0.004	-0.002	11.714	0.001	0.001	0.000	0.000	0.000	0.000
7	A	14	ARG	1	0.830	0.892	15.508	0.061	0.061	0.000	0.000	0.000	0.000
8	A	15	PHE	0	-0.004	-0.005	17.799	0.005	0.005	0.000	0.000	0.000	0.000
9	A	16	SER	0	0.022	-0.007	21.414	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	17	LEU	0	-0.016	-0.004	24.885	0.013	0.013	0.000	0.000	0.000	0.000
11	A	18	TYR	0	-0.007	-0.019	27.541	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	19	PRO	0	-0.001	0.008	30.980	0.004	0.004	0.000	0.000	0.000	0.000
13	A	20	MET	0	-0.044	-0.022	33.736	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	21	THR	0	-0.001	-0.014	36.777	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	22	ASP	-1	-0.881	-0.943	38.008	0.024	0.024	0.000	0.000	0.000	0.000
16	A	23	ASP	-1	-0.876	-0.912	38.409	0.038	0.038	0.000	0.000	0.000	0.000
17	A	24	PHE	0	0.015	-0.004	33.204	0.004	0.004	0.000	0.000	0.000	0.000
18	A	25	ILE	0	-0.003	-0.006	32.642	0.005	0.005	0.000	0.000	0.000	0.000
19	A	26	SER	0	-0.053	-0.051	32.266	0.003	0.003	0.000	0.000	0.000	0.000
20	A	27	VAL	0	0.024	0.020	32.088	0.007	0.007	0.000	0.000	0.000	0.000
21	A	28	ILE	0	0.007	0.010	27.346	0.011	0.011	0.000	0.000	0.000	0.000
22	A	29	LYS	1	0.930	0.963	28.184	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	30	SER	0	-0.032	-0.023	28.925	0.007	0.007	0.000	0.000	0.000	0.000
24	A	31	ALA	0	0.034	0.021	27.459	0.009	0.009	0.000	0.000	0.000	0.000
25	A	32	LEU	0	0.012	0.002	22.638	0.017	0.017	0.000	0.000	0.000	0.000
26	A	33	LYS	1	0.864	0.939	24.598	-0.079	-0.079	0.000	0.000	0.000	0.000
27	A	34	LYS	1	0.912	0.958	27.184	-0.107	-0.107	0.000	0.000	0.000	0.000
28	A	35	THR	0	-0.021	-0.004	21.516	0.018	0.018	0.000	0.000	0.000	0.000
29	A	36	ASP	-1	-0.838	-0.888	21.030	0.251	0.251	0.000	0.000	0.000	0.000
30	A	37	THR	0	0.009	-0.015	18.358	0.034	0.034	0.000	0.000	0.000	0.000
31	A	38	SER	0	-0.067	-0.056	17.115	0.028	0.028	0.000	0.000	0.000	0.000
32	A	39	LYS	1	0.806	0.891	14.698	-0.402	-0.402	0.000	0.000	0.000	0.000
33	A	40	VAL	0	-0.021	-0.014	12.465	0.142	0.142	0.000	0.000	0.000	0.000
34	A	41	TRP	0	-0.020	0.024	11.256	-0.087	-0.087	0.000	0.000	0.000	0.000
35	A	42	THR	0	-0.015	-0.024	13.088	0.025	0.025	0.000	0.000	0.000	0.000
36	A	43	LYS	1	0.940	0.979	16.133	0.114	0.114	0.000	0.000	0.000	0.000
37	A	44	THR	0	0.003	-0.009	18.053	0.021	0.021	0.000	0.000	0.000	0.000
38	A	45	ASP	-1	-0.825	-0.892	20.726	-0.098	-0.098	0.000	0.000	0.000	0.000
39	A	46	HIS	0	-0.003	-0.009	23.536	0.015	0.015	0.000	0.000	0.000	0.000
40	A	47	ILE	0	-0.011	0.009	24.769	0.005	0.005	0.000	0.000	0.000	0.000
41	A	48	SER	0	-0.021	0.004	21.628	0.010	0.010	0.000	0.000	0.000	0.000
42	A	49	THR	0	0.013	0.016	19.423	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	50	VAL	0	-0.047	-0.014	14.136	0.004	0.004	0.000	0.000	0.000	0.000
44	A	51	LEU	0	0.018	0.010	14.645	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	52	ARG	1	0.778	0.847	6.315	0.812	0.812	0.000	0.000	0.000	0.000
46	A	53	GLY	0	0.047	0.023	8.622	-0.116	-0.116	0.000	0.000	0.000	0.000
47	A	54	SER	0	-0.029	-0.024	8.270	0.355	0.355	0.000	0.000	0.000	0.000
48	A	55	ILE	0	0.063	0.018	9.537	-0.280	-0.280	0.000	0.000	0.000	0.000
49	A	56	ASP	-1	-0.820	-0.893	11.748	0.923	0.923	0.000	0.000	0.000	0.000
50	A	57	HIS	0	0.008	0.019	12.771	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	58	VAL	0	-0.011	0.004	11.670	-0.126	-0.126	0.000	0.000	0.000	0.000
52	A	59	PHE	0	0.044	0.015	14.663	-0.093	-0.093	0.000	0.000	0.000	0.000
53	A	60	ASP	-1	-0.833	-0.904	17.391	0.341	0.341	0.000	0.000	0.000	0.000
54	A	61	ALA	0	0.037	0.014	17.527	-0.055	-0.055	0.000	0.000	0.000	0.000
55	A	62	ALA	0	-0.004	0.002	18.673	-0.048	-0.048	0.000	0.000	0.000	0.000
56	A	63	LYS	1	0.899	0.956	20.391	-0.356	-0.356	0.000	0.000	0.000	0.000
57	A	64	ALA	0	-0.025	-0.006	22.575	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	65	ILE	0	-0.007	-0.007	20.852	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	66	TYR	0	-0.015	-0.031	24.677	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	67	LEU	0	0.025	0.013	26.692	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	68	HIS	0	0.001	-0.005	26.094	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	69	ALA	0	-0.023	-0.007	28.779	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	70	ALA	0	0.027	0.033	30.493	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	71	ASN	0	-0.052	-0.031	32.187	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	72	SER	0	-0.091	-0.070	34.184	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	73	GLU	-1	-0.939	-0.972	36.107	0.070	0.070	0.000	0.000	0.000	0.000
67	A	74	GLN	0	-0.020	0.002	36.156	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	75	HIS	0	0.023	0.037	35.403	0.002	0.002	0.000	0.000	0.000	0.000
69	A	76	ILE	0	-0.050	-0.023	29.808	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	77	VAL	0	0.023	0.020	29.591	0.006	0.006	0.000	0.000	0.000	0.000
71	A	78	MET	0	-0.049	-0.003	23.734	0.001	0.001	0.000	0.000	0.000	0.000
72	A	79	ASN	0	-0.025	-0.017	25.635	0.002	0.002	0.000	0.000	0.000	0.000
73	A	80	GLY	0	0.040	0.010	21.559	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	81	THR	0	-0.036	-0.009	17.442	0.001	0.001	0.000	0.000	0.000	0.000
75	A	82	PHE	0	0.015	0.020	15.510	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	83	SER	0	-0.030	-0.029	12.734	-0.051	-0.051	0.000	0.000	0.000	0.000
77	A	84	ILE	0	0.045	0.017	7.946	0.095	0.095	0.000	0.000	0.000	0.000
78	A	85	GLY	0	0.040	0.023	7.295	0.008	0.008	0.000	0.000	0.000	0.000
79	A	86	CYS	0	-0.030	-0.001	8.333	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	87	PRO	0	0.021	-0.006	8.994	-0.360	-0.360	0.000	0.000	0.000	0.000
81	A	88	GLY	0	-0.013	-0.004	9.304	0.087	0.087	0.000	0.000	0.000	0.000
82	A	89	ASP	-1	-0.851	-0.894	6.569	-1.191	-1.191	0.000	0.000	0.000	0.000
83	A	90	THR	0	-0.003	0.006	6.495	-0.917	-0.917	0.000	0.000	0.000	0.000
84	A	91	GLN	0	-0.005	-0.018	2.186	-6.759	-6.661	6.152	-3.080	-3.169	-0.031
85	A	92	GLY	0	0.002	0.012	4.545	0.481	0.558	-0.001	-0.002	-0.074	0.000
86	A	93	ASP	-1	-0.885	-0.952	7.139	-0.445	-0.445	0.000	0.000	0.000	0.000
87	A	94	THR	0	0.011	-0.008	5.187	0.118	0.118	0.000	0.000	0.000	0.000
88	A	95	TYR	0	-0.018	-0.015	8.530	-0.180	-0.180	0.000	0.000	0.000	0.000
89	A	96	LEU	0	-0.015	-0.015	4.020	0.157	0.399	0.008	-0.080	-0.170	0.000
90	A	97	SER	0	0.007	-0.017	8.367	-0.225	-0.225	0.000	0.000	0.000	0.000
91	A	98	LYS	1	0.887	0.934	9.145	-1.262	-1.262	0.000	0.000	0.000	0.000
92	A	99	GLY	0	0.012	0.012	11.137	-0.070	-0.070	0.000	0.000	0.000	0.000
93	A	100	ASP	-1	-0.777	-0.829	14.294	0.439	0.439	0.000	0.000	0.000	0.000
94	A	101	LYS	1	0.810	0.894	15.550	-0.275	-0.275	0.000	0.000	0.000	0.000
95	A	102	ARG	1	0.757	0.843	16.108	-0.634	-0.634	0.000	0.000	0.000	0.000
96	A	103	VAL	0	-0.013	-0.007	18.740	-0.031	-0.031	0.000	0.000	0.000	0.000
97	A	104	ASN	0	-0.053	-0.045	20.405	-0.075	-0.075	0.000	0.000	0.000	0.000
98	A	105	GLU	-1	-0.843	-0.925	21.495	0.383	0.383	0.000	0.000	0.000	0.000
99	A	106	ASP	-1	-0.825	-0.901	23.887	0.254	0.254	0.000	0.000	0.000	0.000
100	A	107	ALA	0	-0.038	-0.012	26.636	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	108	VAL	0	0.003	-0.001	25.542	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	109	ARG	1	0.880	0.934	28.269	-0.219	-0.219	0.000	0.000	0.000	0.000
103	A	110	GLY	0	-0.044	-0.016	29.325	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	111	LEU	0	-0.044	-0.005	29.950	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	112	LYS	1	0.857	0.920	31.344	-0.174	-0.174	0.000	0.000	0.000	0.000
106	A	113	ALA	0	0.009	-0.012	31.325	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	114	GLU	-1	-0.886	-0.932	31.897	0.153	0.153	0.000	0.000	0.000	0.000
108	A	115	ALA	0	-0.022	-0.011	28.978	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	116	PRO	0	0.045	0.046	30.522	0.009	0.009	0.000	0.000	0.000	0.000
110	A	117	CYS	0	-0.065	-0.033	26.431	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	118	GLN	0	-0.032	-0.007	29.407	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	119	PHE	0	0.009	-0.021	23.976	0.005	0.005	0.000	0.000	0.000	0.000
113	A	120	ALA	0	0.018	0.011	24.352	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	121	LEU	0	-0.013	-0.009	18.661	0.013	0.013	0.000	0.000	0.000	0.000
115	A	122	TYR	0	-0.002	-0.006	19.892	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	123	PRO	0	0.050	0.023	17.136	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	124	MET	0	-0.044	-0.021	15.925	-0.034	-0.034	0.000	0.000	0.000	0.000
118	A	125	ASN	0	-0.084	-0.054	16.565	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	126	GLU	-1	-0.794	-0.879	17.870	0.200	0.200	0.000	0.000	0.000	0.000
120	A	127	PRO	0	-0.038	-0.033	19.766	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	128	ASP	-1	-0.866	-0.932	21.997	0.148	0.148	0.000	0.000	0.000	0.000
122	A	129	TYR	0	-0.010	-0.005	21.789	0.017	0.017	0.000	0.000	0.000	0.000
123	A	130	MET	0	-0.021	-0.012	22.730	0.010	0.010	0.000	0.000	0.000	0.000
124	A	131	GLY	0	0.048	0.040	25.252	0.004	0.004	0.000	0.000	0.000	0.000
125	A	132	LEU	0	0.023	0.001	18.015	0.012	0.012	0.000	0.000	0.000	0.000
126	A	133	ILE	0	-0.037	-0.022	22.446	0.016	0.016	0.000	0.000	0.000	0.000
127	A	134	MET	0	-0.020	-0.013	24.864	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	135	GLU	-1	-0.822	-0.901	22.226	0.306	0.306	0.000	0.000	0.000	0.000
129	A	136	ALA	0	-0.006	-0.008	22.642	0.013	0.013	0.000	0.000	0.000	0.000
130	A	137	VAL	0	-0.035	-0.016	24.171	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	138	ASP	-1	-0.818	-0.905	27.732	0.170	0.170	0.000	0.000	0.000	0.000
132	A	139	ILE	0	-0.020	-0.009	21.729	0.001	0.001	0.000	0.000	0.000	0.000
133	A	140	ALA	0	0.020	0.004	25.974	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	141	LYS	1	0.803	0.902	27.704	-0.167	-0.167	0.000	0.000	0.000	0.000
135	A	142	ALA	0	-0.037	-0.010	27.883	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	143	GLN	0	-0.052	-0.038	24.093	0.019	0.019	0.000	0.000	0.000	0.000
137	A	144	GLY	0	-0.033	-0.011	28.915	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	145	THR	0	0.029	0.022	28.811	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	146	PHE	0	-0.033	-0.023	30.229	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	147	VAL	0	-0.020	-0.002	31.635	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	148	GLN	0	-0.077	-0.048	33.818	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	149	GLY	0	0.011	0.010	32.910	0.011	0.011	0.000	0.000	0.000	0.000
143	A	150	VAL	0	-0.020	-0.012	33.100	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	151	HIS	0	-0.004	-0.016	33.286	0.004	0.004	0.000	0.000	0.000	0.000
145	A	152	TYR	0	-0.036	-0.025	29.994	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	153	ALA	0	-0.009	0.012	28.689	0.003	0.003	0.000	0.000	0.000	0.000
147	A	154	SER	0	-0.007	-0.003	28.080	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	155	GLU	-1	-0.864	-0.919	29.388	0.102	0.102	0.000	0.000	0.000	0.000
149	A	156	LEU	0	-0.020	-0.011	26.151	0.006	0.006	0.000	0.000	0.000	0.000
150	A	157	ASP	-1	-0.844	-0.932	30.883	0.116	0.116	0.000	0.000	0.000	0.000
151	A	158	GLY	0	0.030	0.027	32.243	0.011	0.011	0.000	0.000	0.000	0.000
152	A	159	ASP	-1	-0.709	-0.865	30.514	0.193	0.193	0.000	0.000	0.000	0.000
153	A	160	ALA	0	0.015	0.010	27.549	0.014	0.014	0.000	0.000	0.000	0.000
154	A	161	HIS	0	-0.030	-0.019	26.005	0.049	0.049	0.000	0.000	0.000	0.000
155	A	162	ASP	-1	-0.872	-0.938	25.549	0.245	0.245	0.000	0.000	0.000	0.000
156	A	163	VAL	0	0.015	0.015	26.388	0.021	0.021	0.000	0.000	0.000	0.000
157	A	164	PHE	0	-0.018	-0.037	21.385	0.017	0.017	0.000	0.000	0.000	0.000
158	A	165	SER	0	-0.050	0.001	21.537	0.037	0.037	0.000	0.000	0.000	0.000
159	A	166	THR	0	0.026	0.005	21.694	0.042	0.042	0.000	0.000	0.000	0.000
160	A	167	LEU	0	-0.013	-0.010	21.266	0.018	0.018	0.000	0.000	0.000	0.000
161	A	168	GLU	-1	-0.720	-0.811	15.980	0.732	0.732	0.000	0.000	0.000	0.000
162	A	169	ALA	0	-0.017	-0.003	17.314	0.076	0.076	0.000	0.000	0.000	0.000
163	A	170	VAL	0	0.006	0.007	18.840	0.030	0.030	0.000	0.000	0.000	0.000
164	A	171	PHE	0	0.001	-0.013	12.338	0.025	0.025	0.000	0.000	0.000	0.000
165	A	172	ARG	1	0.800	0.859	11.859	-0.955	-0.955	0.000	0.000	0.000	0.000
166	A	173	MET	0	-0.035	0.018	14.757	0.063	0.063	0.000	0.000	0.000	0.000
167	A	174	ALA	0	0.055	0.021	16.529	0.009	0.009	0.000	0.000	0.000	0.000
168	A	175	GLU	-1	-0.886	-0.920	9.501	1.639	1.639	0.000	0.000	0.000	0.000
169	A	176	GLN	0	-0.095	-0.057	10.333	0.055	0.055	0.000	0.000	0.000	0.000
170	A	177	GLN	0	-0.081	-0.041	13.068	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	178	THR	0	-0.004	-0.016	14.117	-0.062	-0.062	0.000	0.000	0.000	0.000
172	A	179	ASN	0	-0.031	-0.020	9.585	0.173	0.173	0.000	0.000	0.000	0.000
173	A	180	HIS	0	0.013	0.022	10.044	0.014	0.014	0.000	0.000	0.000	0.000
174	A	181	ILE	0	0.021	0.024	12.519	-0.022	-0.022	0.000	0.000	0.000	0.000
175	A	182	THR	0	-0.039	-0.026	14.026	-0.025	-0.025	0.000	0.000	0.000	0.000
176	A	183	MET	0	0.000	0.009	16.743	0.028	0.028	0.000	0.000	0.000	0.000
177	A	184	THR	0	-0.014	0.007	19.474	0.010	0.010	0.000	0.000	0.000	0.000
178	A	185	VAL	0	0.021	-0.001	21.677	0.018	0.018	0.000	0.000	0.000	0.000
179	A	186	ASN	0	-0.014	-0.003	24.156	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	187	LEU	0	0.046	0.024	24.600	0.003	0.003	0.000	0.000	0.000	0.000
181	A	188	SER	0	0.000	-0.005	28.923	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	189	ALA	0	0.058	0.042	32.203	0.002	0.002	0.000	0.000	0.000	0.000
183	A	190	ASN	0	-0.041	-0.054	33.762	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	191	SER	0	-0.002	0.011	36.924	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	192	PRO	0	0.017	0.011	38.487	0.001	0.001	0.000	0.000	0.000	0.000
186	A	193	SER	0	-0.053	-0.021	40.277	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:SER)