FMO DATABASE

FMODB ID: 89Y3Y

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	OptHSide
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	-1964575.909312
FMO2-HF: Nuclear repulsion	1891876.407223
FMO2-HF: Total energy	-72699.502089
FMO2-MP2: Total energy	-72908.063276

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.
-6.042	-3.055	7.077	-4.87	-5.193	-0.023

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 : -0.023 / q_NPA : -0.019

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	-0.038	-0.008	2.883	-0.566	1.859	0.251	-1.113	-1.563	0.005
4	A	11	ALA	0	0.029	0.022	5.345	-0.771	-0.743	-0.001	-0.003	-0.023	0.000
5	A	12	GLY	0	0.024	-0.010	9.139	-0.063	-0.063	0.000	0.000	0.000	0.000
6	A	13	PHE	0	0.001	-0.016	11.556	0.012	0.012	0.000	0.000	0.000	0.000
7	A	14	ARG	1	0.849	0.916	15.296	0.063	0.063	0.000	0.000	0.000	0.000
8	A	15	PHE	0	0.007	-0.001	17.633	0.005	0.005	0.000	0.000	0.000	0.000
9	A	16	SER	0	0.027	0.001	21.093	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	17	LEU	0	-0.008	-0.006	24.555	0.013	0.013	0.000	0.000	0.000	0.000
11	A	18	TYR	0	-0.003	-0.024	27.283	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	19	PRO	0	-0.021	0.011	30.763	0.004	0.004	0.000	0.000	0.000	0.000
13	A	20	MET	0	-0.038	-0.021	33.571	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	21	THR	0	0.022	-0.007	36.549	0.000	0.000	0.000	0.000	0.000	0.000
15	A	22	ASP	-1	-0.893	-0.946	37.834	0.026	0.026	0.000	0.000	0.000	0.000
16	A	23	ASP	-1	-0.901	-0.920	38.194	0.042	0.042	0.000	0.000	0.000	0.000
17	A	24	PHE	0	0.042	0.003	32.988	0.005	0.005	0.000	0.000	0.000	0.000
18	A	25	ILE	0	-0.011	-0.014	32.341	0.005	0.005	0.000	0.000	0.000	0.000
19	A	26	SER	0	-0.059	-0.056	32.106	0.002	0.002	0.000	0.000	0.000	0.000
20	A	27	VAL	0	0.017	0.015	31.885	0.008	0.008	0.000	0.000	0.000	0.000
21	A	28	ILE	0	0.001	0.001	27.127	0.012	0.012	0.000	0.000	0.000	0.000
22	A	29	LYS	1	0.941	0.974	27.840	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	30	SER	0	-0.023	-0.025	28.480	0.008	0.008	0.000	0.000	0.000	0.000
24	A	31	ALA	0	0.040	0.033	27.308	0.010	0.010	0.000	0.000	0.000	0.000
25	A	32	LEU	0	0.025	0.013	22.290	0.018	0.018	0.000	0.000	0.000	0.000
26	A	33	LYS	1	0.869	0.943	24.319	-0.082	-0.082	0.000	0.000	0.000	0.000
27	A	34	LYS	1	0.922	0.954	26.513	-0.111	-0.111	0.000	0.000	0.000	0.000
28	A	35	THR	0	-0.026	0.002	21.379	0.016	0.016	0.000	0.000	0.000	0.000
29	A	36	ASP	-1	-0.834	-0.882	20.733	0.276	0.276	0.000	0.000	0.000	0.000
30	A	37	THR	0	-0.014	-0.034	18.255	0.036	0.036	0.000	0.000	0.000	0.000
31	A	38	SER	0	-0.052	-0.050	17.183	0.017	0.017	0.000	0.000	0.000	0.000
32	A	39	LYS	1	0.800	0.891	14.430	-0.457	-0.457	0.000	0.000	0.000	0.000
33	A	40	VAL	0	0.000	-0.009	12.234	0.151	0.151	0.000	0.000	0.000	0.000
34	A	41	TRP	0	-0.026	0.033	11.041	-0.098	-0.098	0.000	0.000	0.000	0.000
35	A	42	THR	0	-0.007	-0.024	12.911	0.015	0.015	0.000	0.000	0.000	0.000
36	A	43	LYS	1	0.953	0.983	15.849	0.121	0.121	0.000	0.000	0.000	0.000
37	A	44	THR	0	0.004	-0.010	17.722	0.015	0.015	0.000	0.000	0.000	0.000
38	A	45	ASP	-1	-0.877	-0.923	20.863	-0.088	-0.088	0.000	0.000	0.000	0.000
39	A	46	HIS	0	0.005	-0.011	23.431	0.016	0.016	0.000	0.000	0.000	0.000
40	A	47	ILE	0	-0.008	0.010	24.290	0.009	0.009	0.000	0.000	0.000	0.000
41	A	48	SER	0	-0.006	0.013	21.197	0.009	0.009	0.000	0.000	0.000	0.000
42	A	49	THR	0	0.000	0.015	18.883	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	50	VAL	0	-0.057	-0.018	13.647	0.009	0.009	0.000	0.000	0.000	0.000
44	A	51	LEU	0	0.002	0.003	14.253	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	52	ARG	1	0.787	0.862	6.050	0.900	0.900	0.000	0.000	0.000	0.000
46	A	53	GLY	0	0.071	0.038	8.436	-0.078	-0.078	0.000	0.000	0.000	0.000
47	A	54	SER	0	-0.025	-0.018	8.183	0.229	0.229	0.000	0.000	0.000	0.000
48	A	55	ILE	0	0.072	0.019	9.143	-0.295	-0.295	0.000	0.000	0.000	0.000
49	A	56	ASP	-1	-0.862	-0.928	11.426	0.994	0.994	0.000	0.000	0.000	0.000
50	A	57	HIS	0	0.024	0.019	12.026	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	58	VAL	0	-0.014	0.009	11.370	-0.134	-0.134	0.000	0.000	0.000	0.000
52	A	59	PHE	0	0.051	0.015	14.328	-0.106	-0.106	0.000	0.000	0.000	0.000
53	A	60	ASP	-1	-0.887	-0.931	16.838	0.371	0.371	0.000	0.000	0.000	0.000
54	A	61	ALA	0	0.020	0.004	17.193	-0.061	-0.061	0.000	0.000	0.000	0.000
55	A	62	ALA	0	-0.002	0.004	18.391	-0.052	-0.052	0.000	0.000	0.000	0.000
56	A	63	LYS	1	0.920	0.959	20.120	-0.372	-0.372	0.000	0.000	0.000	0.000
57	A	64	ALA	0	-0.013	0.001	22.309	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	65	ILE	0	-0.015	-0.006	20.483	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	66	TYR	0	-0.015	-0.031	24.356	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	67	LEU	0	0.032	0.012	26.339	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	68	HIS	0	-0.005	-0.004	26.055	-0.029	-0.029	0.000	0.000	0.000	0.000
62	A	69	ALA	0	-0.029	-0.012	28.337	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	70	ALA	0	0.020	0.025	30.141	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	71	ASN	0	-0.062	-0.040	32.076	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	72	SER	0	-0.091	-0.042	33.750	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	73	GLU	-1	-0.951	-0.989	35.522	0.076	0.076	0.000	0.000	0.000	0.000
67	A	74	GLN	0	-0.015	0.007	35.707	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	75	HIS	0	0.025	0.036	35.146	0.002	0.002	0.000	0.000	0.000	0.000
69	A	76	ILE	0	-0.042	-0.020	29.462	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	77	VAL	0	0.013	0.012	29.176	0.006	0.006	0.000	0.000	0.000	0.000
71	A	78	MET	0	-0.040	0.013	23.308	0.001	0.001	0.000	0.000	0.000	0.000
72	A	79	ASN	0	-0.021	-0.012	25.251	0.003	0.003	0.000	0.000	0.000	0.000
73	A	80	GLY	0	0.050	0.012	21.142	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	81	THR	0	-0.048	-0.016	17.304	0.000	0.000	0.000	0.000	0.000	0.000
75	A	82	PHE	0	0.011	0.021	15.302	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	83	SER	0	-0.032	-0.023	12.822	-0.047	-0.047	0.000	0.000	0.000	0.000
77	A	84	ILE	0	0.049	0.020	7.758	0.079	0.079	0.000	0.000	0.000	0.000
78	A	85	GLY	0	0.048	0.020	7.879	0.025	0.025	0.000	0.000	0.000	0.000
79	A	86	CYS	0	-0.043	-0.004	8.860	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	87	PRO	0	0.053	0.014	9.191	-0.352	-0.352	0.000	0.000	0.000	0.000
81	A	88	GLY	0	-0.025	-0.010	9.297	0.089	0.089	0.000	0.000	0.000	0.000
82	A	89	ASP	-1	-0.868	-0.904	6.623	-1.272	-1.272	0.000	0.000	0.000	0.000
83	A	90	THR	0	0.004	0.003	6.584	-0.852	-0.852	0.000	0.000	0.000	0.000
84	A	91	GLN	0	-0.027	-0.020	2.285	-5.060	-4.865	6.819	-3.653	-3.360	-0.029
85	A	92	GLY	0	-0.001	0.004	4.400	0.602	0.675	-0.001	-0.003	-0.069	0.000
86	A	93	ASP	-1	-0.897	-0.957	7.041	-0.374	-0.374	0.000	0.000	0.000	0.000
87	A	94	THR	0	0.010	-0.022	5.016	0.117	0.117	0.000	0.000	0.000	0.000
88	A	95	TYR	0	0.003	0.020	8.414	-0.192	-0.192	0.000	0.000	0.000	0.000
89	A	96	LEU	0	-0.025	-0.022	3.949	0.151	0.417	0.009	-0.098	-0.178	0.001
90	A	97	SER	0	-0.001	-0.024	8.489	-0.247	-0.247	0.000	0.000	0.000	0.000
91	A	98	LYS	1	0.916	0.957	8.657	-1.418	-1.418	0.000	0.000	0.000	0.000
92	A	99	GLY	0	0.006	0.004	10.587	-0.084	-0.084	0.000	0.000	0.000	0.000
93	A	100	ASP	-1	-0.784	-0.842	13.783	0.472	0.472	0.000	0.000	0.000	0.000
94	A	101	LYS	1	0.812	0.894	15.208	-0.287	-0.287	0.000	0.000	0.000	0.000
95	A	102	ARG	1	0.761	0.831	15.741	-0.671	-0.671	0.000	0.000	0.000	0.000
96	A	103	VAL	0	0.008	-0.003	18.350	-0.036	-0.036	0.000	0.000	0.000	0.000
97	A	104	ASN	0	-0.034	-0.017	20.246	-0.080	-0.080	0.000	0.000	0.000	0.000
98	A	105	GLU	-1	-0.853	-0.913	21.471	0.391	0.391	0.000	0.000	0.000	0.000
99	A	106	ASP	-1	-0.846	-0.927	23.855	0.266	0.266	0.000	0.000	0.000	0.000
100	A	107	ALA	0	-0.049	-0.009	26.450	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	108	VAL	0	0.023	-0.005	25.388	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	109	ARG	1	0.905	0.961	27.902	-0.232	-0.232	0.000	0.000	0.000	0.000
103	A	110	GLY	0	-0.051	-0.029	28.956	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	111	LEU	0	-0.041	0.003	29.623	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	112	LYS	1	0.866	0.917	31.356	-0.174	-0.174	0.000	0.000	0.000	0.000
106	A	113	ALA	0	0.019	-0.001	31.073	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	114	GLU	-1	-0.885	-0.928	31.805	0.156	0.156	0.000	0.000	0.000	0.000
108	A	115	ALA	0	-0.035	-0.029	28.813	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	116	PRO	0	0.059	0.063	30.291	0.009	0.009	0.000	0.000	0.000	0.000
110	A	117	CYS	0	-0.087	-0.048	26.006	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	118	GLN	0	-0.039	-0.012	28.864	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	119	PHE	0	0.009	-0.018	23.776	0.003	0.003	0.000	0.000	0.000	0.000
113	A	120	ALA	0	0.025	0.015	24.187	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	121	LEU	0	-0.012	-0.001	18.542	0.009	0.009	0.000	0.000	0.000	0.000
115	A	122	TYR	0	-0.012	-0.022	19.800	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	123	PRO	0	0.035	0.019	17.536	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	124	MET	0	-0.022	-0.019	16.345	-0.026	-0.026	0.000	0.000	0.000	0.000
118	A	125	ASN	0	-0.088	-0.053	16.841	0.009	0.009	0.000	0.000	0.000	0.000
119	A	126	GLU	-1	-0.776	-0.870	17.957	0.172	0.172	0.000	0.000	0.000	0.000
120	A	127	PRO	0	-0.043	-0.034	20.029	0.000	0.000	0.000	0.000	0.000	0.000
121	A	128	ASP	-1	-0.897	-0.950	22.256	0.145	0.145	0.000	0.000	0.000	0.000
122	A	129	TYR	0	0.010	0.004	21.945	0.017	0.017	0.000	0.000	0.000	0.000
123	A	130	MET	0	-0.030	-0.019	22.843	0.010	0.010	0.000	0.000	0.000	0.000
124	A	131	GLY	0	0.044	0.030	25.485	0.004	0.004	0.000	0.000	0.000	0.000
125	A	132	LEU	0	0.037	0.019	18.344	0.011	0.011	0.000	0.000	0.000	0.000
126	A	133	ILE	0	-0.049	-0.017	22.731	0.019	0.019	0.000	0.000	0.000	0.000
127	A	134	MET	0	-0.019	-0.012	24.807	0.000	0.000	0.000	0.000	0.000	0.000
128	A	135	GLU	-1	-0.805	-0.904	22.221	0.299	0.299	0.000	0.000	0.000	0.000
129	A	136	ALA	0	-0.031	-0.024	22.998	0.013	0.013	0.000	0.000	0.000	0.000
130	A	137	VAL	0	-0.037	-0.022	24.464	0.000	0.000	0.000	0.000	0.000	0.000
131	A	138	ASP	-1	-0.821	-0.904	27.657	0.168	0.168	0.000	0.000	0.000	0.000
132	A	139	ILE	0	-0.029	-0.005	21.830	0.004	0.004	0.000	0.000	0.000	0.000
133	A	140	ALA	0	0.022	-0.005	26.108	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	141	LYS	1	0.808	0.908	27.906	-0.165	-0.165	0.000	0.000	0.000	0.000
135	A	142	ALA	0	-0.038	-0.006	28.224	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	143	GLN	0	-0.036	-0.031	24.312	0.022	0.022	0.000	0.000	0.000	0.000
137	A	144	GLY	0	-0.051	-0.014	29.105	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	145	THR	0	-0.001	-0.019	27.792	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	146	PHE	0	-0.030	-0.017	30.397	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	147	VAL	0	-0.001	0.010	31.838	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	148	GLN	0	-0.078	-0.054	33.730	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	149	GLY	0	-0.001	0.011	33.040	0.010	0.010	0.000	0.000	0.000	0.000
143	A	150	VAL	0	-0.014	-0.008	33.143	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	151	HIS	0	0.000	-0.016	33.279	0.004	0.004	0.000	0.000	0.000	0.000
145	A	152	TYR	0	-0.054	-0.039	30.053	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	153	ALA	0	-0.005	0.014	28.667	0.002	0.002	0.000	0.000	0.000	0.000
147	A	154	SER	0	0.008	0.014	27.838	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	155	GLU	-1	-0.873	-0.923	29.337	0.104	0.104	0.000	0.000	0.000	0.000
149	A	156	LEU	0	-0.046	-0.028	26.030	0.009	0.009	0.000	0.000	0.000	0.000
150	A	157	ASP	-1	-0.842	-0.940	30.700	0.119	0.119	0.000	0.000	0.000	0.000
151	A	158	GLY	0	0.039	0.038	31.865	0.012	0.012	0.000	0.000	0.000	0.000
152	A	159	ASP	-1	-0.702	-0.858	30.637	0.193	0.193	0.000	0.000	0.000	0.000
153	A	160	ALA	0	0.025	-0.002	27.504	0.014	0.014	0.000	0.000	0.000	0.000
154	A	161	HIS	0	-0.047	-0.012	26.105	0.051	0.051	0.000	0.000	0.000	0.000
155	A	162	ASP	-1	-0.872	-0.932	25.595	0.257	0.257	0.000	0.000	0.000	0.000
156	A	163	VAL	0	0.010	0.026	26.217	0.022	0.022	0.000	0.000	0.000	0.000
157	A	164	PHE	0	-0.013	-0.041	21.316	0.018	0.018	0.000	0.000	0.000	0.000
158	A	165	SER	0	-0.039	0.010	21.426	0.036	0.036	0.000	0.000	0.000	0.000
159	A	166	THR	0	0.028	0.021	21.765	0.028	0.028	0.000	0.000	0.000	0.000
160	A	167	LEU	0	-0.007	-0.010	21.087	0.019	0.019	0.000	0.000	0.000	0.000
161	A	168	GLU	-1	-0.724	-0.813	15.874	0.753	0.753	0.000	0.000	0.000	0.000
162	A	169	ALA	0	-0.005	0.009	17.322	0.074	0.074	0.000	0.000	0.000	0.000
163	A	170	VAL	0	0.003	0.003	18.992	0.024	0.024	0.000	0.000	0.000	0.000
164	A	171	PHE	0	-0.001	-0.019	12.265	0.023	0.023	0.000	0.000	0.000	0.000
165	A	172	ARG	1	0.801	0.875	11.825	-0.965	-0.965	0.000	0.000	0.000	0.000
166	A	173	MET	0	-0.030	0.013	14.977	0.051	0.051	0.000	0.000	0.000	0.000
167	A	174	ALA	0	0.048	0.012	16.635	0.007	0.007	0.000	0.000	0.000	0.000
168	A	175	GLU	-1	-0.883	-0.919	9.540	1.585	1.585	0.000	0.000	0.000	0.000
169	A	176	GLN	0	-0.090	-0.047	10.705	0.033	0.033	0.000	0.000	0.000	0.000
170	A	177	GLN	0	-0.063	-0.028	13.218	0.022	0.022	0.000	0.000	0.000	0.000
171	A	178	THR	0	-0.013	-0.018	14.209	-0.063	-0.063	0.000	0.000	0.000	0.000
172	A	179	ASN	0	-0.027	-0.020	9.610	0.138	0.138	0.000	0.000	0.000	0.000
173	A	180	HIS	0	0.021	0.022	10.556	0.030	0.030	0.000	0.000	0.000	0.000
174	A	181	ILE	0	0.032	0.033	12.840	-0.024	-0.024	0.000	0.000	0.000	0.000
175	A	182	THR	0	-0.043	-0.034	14.192	0.000	0.000	0.000	0.000	0.000	0.000
176	A	183	MET	0	-0.001	0.004	16.807	0.027	0.027	0.000	0.000	0.000	0.000
177	A	184	THR	0	-0.003	0.010	19.396	0.012	0.012	0.000	0.000	0.000	0.000
178	A	185	VAL	0	0.012	-0.003	21.561	0.018	0.018	0.000	0.000	0.000	0.000
179	A	186	ASN	0	0.005	-0.001	23.936	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	187	LEU	0	0.043	0.016	24.402	0.002	0.002	0.000	0.000	0.000	0.000
181	A	188	SER	0	-0.010	-0.007	28.643	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	189	ALA	0	0.053	0.031	31.407	0.005	0.005	0.000	0.000	0.000	0.000
183	A	190	ASN	0	-0.048	-0.061	33.285	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	191	SER	0	-0.008	0.010	36.584	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	192	PRO	0	0.003	-0.006	38.059	0.001	0.001	0.000	0.000	0.000	0.000
186	A	193	SER	0	-0.019	0.001	40.365	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:8:SER)