FMO DATABASE

FMODB ID: YN7K2

Calculation Name: 1JPE-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1JPE

Chain ID: A

ChEMBL ID:

UniProt ID: P36655

Base Structure: X-ray

Registration Date: 2025-07-08

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	217
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-940490.467818
FMO2-HF: Nuclear repulsion	894619.408888
FMO2-HF: Total energy	-45871.05893
FMO2-MP2: Total energy	-46006.322544

3D Structure Molmil

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:10:GLN)

Summations of interaction energy for fragment #1(A:10: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.
-1.462	0.868	0.008	-0.924	-1.417	0.002

Interaction energy analysis for fragmet #1(A:10:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.159 / q_NPA : 0.044

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].
4	A	11	PHE	0	-0.098	0.105	4.421	-0.071	0.274	0.000	-0.149	-0.196	0.000
5	A	12	VAL	0	0.010	-0.120	3.790	0.551	1.892	-0.006	-0.669	-0.666	0.002
6	A	12	VAL	0	-0.054	0.111	3.458	-0.059	0.110	0.016	-0.038	-0.147	0.000
7	A	13	PRO	0	0.065	-0.051	5.303	-0.290	-0.291	-0.002	-0.003	0.004	0.000
8	A	14	ALA	0	0.176	0.026	9.081	-0.312	-0.312	0.000	0.000	0.000	0.000
9	A	14	ALA	0	-0.026	0.126	11.653	0.024	0.024	0.000	0.000	0.000	0.000
10	A	15	ASP	0	0.030	-0.105	10.934	-0.166	-0.166	0.000	0.000	0.000	0.000
11	A	15	ASP	-1	-0.921	-0.800	13.751	-0.133	-0.133	0.000	0.000	0.000	0.000
12	A	16	GLN	0	0.060	-0.112	9.625	0.038	0.038	0.000	0.000	0.000	0.000
13	A	16	GLN	0	-0.104	0.064	8.480	0.209	0.209	0.000	0.000	0.000	0.000
14	A	17	ALA	0	0.093	-0.096	8.803	-0.065	-0.065	0.000	0.000	0.000	0.000
15	A	17	ALA	0	-0.073	0.105	7.844	-0.057	-0.057	0.000	0.000	0.000	0.000
16	A	18	PHE	0	0.006	-0.095	9.514	-0.094	-0.094	0.000	0.000	0.000	0.000
17	A	18	PHE	0	-0.127	0.072	11.112	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.197	-0.064	13.206	0.105	0.105	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.142	0.092	14.742	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.110	-0.076	15.668	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	20	PHE	0	-0.103	0.069	18.576	0.012	0.012	0.000	0.000	0.000	0.000
22	A	21	ASP	0	0.046	-0.133	19.038	0.027	0.027	0.000	0.000	0.000	0.000
23	A	21	ASP	-1	-0.948	-0.819	21.436	-0.176	-0.176	0.000	0.000	0.000	0.000
24	A	22	PHE	0	0.014	-0.098	22.433	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	22	PHE	0	-0.060	0.075	24.935	0.005	0.005	0.000	0.000	0.000	0.000
26	A	23	GLN	0	0.159	-0.086	26.029	0.011	0.011	0.000	0.000	0.000	0.000
27	A	23	GLN	0	-0.104	0.102	28.233	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	24	GLN	0	0.103	-0.108	29.247	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	24	GLN	0	-0.115	0.104	32.143	0.002	0.002	0.000	0.000	0.000	0.000
30	A	25	ASN	0	0.035	-0.102	32.681	0.007	0.007	0.000	0.000	0.000	0.000
31	A	25	ASN	0	-0.100	0.083	35.242	0.004	0.004	0.000	0.000	0.000	0.000
32	A	26	GLN	0	0.140	-0.048	35.976	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	26	GLN	0	-0.164	0.032	39.569	0.005	0.005	0.000	0.000	0.000	0.000
34	A	27	HIS	0	0.189	-0.031	37.198	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	27	HIS	1	0.775	0.984	39.338	0.080	0.080	0.000	0.000	0.000	0.000
36	A	28	ASP	0	0.086	-0.093	35.261	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	28	ASP	-1	-1.015	-0.836	34.622	-0.116	-0.116	0.000	0.000	0.000	0.000
38	A	29	LEU	0	0.168	-0.087	31.791	0.005	0.005	0.000	0.000	0.000	0.000
39	A	29	LEU	0	-0.103	0.110	29.461	0.001	0.001	0.000	0.000	0.000	0.000
40	A	30	ASN	0	0.054	-0.100	28.690	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	30	ASN	0	-0.106	0.085	26.578	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	31	LEU	0	0.065	-0.108	25.250	0.010	0.010	0.000	0.000	0.000	0.000
43	A	31	LEU	0	-0.068	0.108	24.391	0.000	0.000	0.000	0.000	0.000	0.000
44	A	32	THR	0	0.029	-0.082	22.218	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	32	THR	0	-0.006	0.069	20.470	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	33	TRP	0	0.014	-0.105	18.095	0.030	0.030	0.000	0.000	0.000	0.000
47	A	33	TRP	0	-0.061	0.093	17.008	0.006	0.006	0.000	0.000	0.000	0.000
48	A	34	GLN	0	0.101	-0.073	16.303	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	34	GLN	0	-0.112	0.062	15.632	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	35	ILE	0	0.071	-0.105	12.979	0.001	0.001	0.000	0.000	0.000	0.000
51	A	35	ILE	0	-0.139	0.089	12.108	0.016	0.016	0.000	0.000	0.000	0.000
52	A	36	LYS	0	0.142	-0.067	9.101	0.109	0.109	0.000	0.000	0.000	0.000
53	A	36	LYS	1	0.815	1.048	6.192	2.405	2.405	0.000	0.000	0.000	0.000
54	A	37	ASP	0	0.079	-0.121	10.061	-0.087	-0.087	0.000	0.000	0.000	0.000
55	A	37	ASP	-1	-0.980	-0.837	9.761	-1.505	-1.505	0.000	0.000	0.000	0.000
56	A	38	GLY	0	-0.015	-0.100	7.369	-0.561	-0.561	0.000	0.000	0.000	0.000
57	A	39	TYR	0	0.045	-0.004	7.550	-0.499	-0.499	0.000	0.000	0.000	0.000
58	A	39	TYR	0	-0.121	0.064	3.508	-0.590	-0.406	0.002	0.017	-0.203	0.000
59	A	40	TYR	0	0.055	-0.102	9.417	0.164	0.164	0.000	0.000	0.000	0.000
60	A	40	TYR	0	-0.093	0.091	11.850	0.008	0.008	0.000	0.000	0.000	0.000
61	A	41	LEU	0	0.077	-0.122	13.047	-0.033	-0.033	0.000	0.000	0.000	0.000
62	A	41	LEU	0	-0.076	0.105	14.870	0.016	0.016	0.000	0.000	0.000	0.000
63	A	42	TYR	0	0.102	-0.085	15.914	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	42	TYR	0	-0.103	0.051	16.003	0.009	0.009	0.000	0.000	0.000	0.000
65	A	43	ARG	0	0.155	-0.068	18.642	0.028	0.028	0.000	0.000	0.000	0.000
66	A	43	ARG	1	0.758	1.023	22.368	0.273	0.273	0.000	0.000	0.000	0.000
67	A	44	LYS	0	-0.020	-0.162	21.965	0.022	0.022	0.000	0.000	0.000	0.000
68	A	44	LYS	1	0.902	1.089	23.383	0.222	0.222	0.000	0.000	0.000	0.000
69	A	45	GLN	0	0.051	-0.095	20.635	0.036	0.036	0.000	0.000	0.000	0.000
70	A	45	GLN	0	-0.055	0.115	19.485	0.011	0.011	0.000	0.000	0.000	0.000
71	A	46	ILE	0	0.105	-0.097	22.045	0.011	0.011	0.000	0.000	0.000	0.000
72	A	46	ILE	0	-0.108	0.102	20.794	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	47	ARG	0	0.087	-0.116	23.203	0.009	0.009	0.000	0.000	0.000	0.000
74	A	47	ARG	1	0.745	1.023	25.827	0.120	0.120	0.000	0.000	0.000	0.000
75	A	48	ILE	0	0.002	-0.136	25.949	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	48	ILE	0	-0.043	0.130	26.369	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	49	THR	0	0.025	-0.124	28.388	0.001	0.001	0.000	0.000	0.000	0.000
78	A	49	THR	0	-0.047	0.096	30.505	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	50	PRO	0	-0.006	-0.067	31.259	0.001	0.001	0.000	0.000	0.000	0.000
80	A	51	GLU	0	0.063	-0.023	33.780	0.002	0.002	0.000	0.000	0.000	0.000
81	A	51	GLU	-1	-0.864	-0.782	32.011	-0.071	-0.071	0.000	0.000	0.000	0.000
82	A	52	HIS	0	0.049	-0.105	35.629	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	52	HIS	0	-0.078	0.104	37.801	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	53	ALA	0	0.208	-0.088	37.350	0.004	0.004	0.000	0.000	0.000	0.000
85	A	53	ALA	0	-0.023	0.116	36.432	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	54	LYS	0	-0.003	-0.097	38.331	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	54	LYS	1	0.861	1.045	40.697	0.059	0.059	0.000	0.000	0.000	0.000
88	A	55	ILE	0	0.025	-0.138	35.381	0.004	0.004	0.000	0.000	0.000	0.000
89	A	55	ILE	0	-0.009	0.133	32.857	0.000	0.000	0.000	0.000	0.000	0.000
90	A	56	ALA	0	0.081	-0.079	36.826	0.005	0.005	0.000	0.000	0.000	0.000
91	A	56	ALA	0	-0.063	0.092	36.629	0.000	0.000	0.000	0.000	0.000	0.000
92	A	57	ASP	0	0.056	-0.124	35.235	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	57	ASP	-1	-0.989	-0.849	35.624	-0.111	-0.111	0.000	0.000	0.000	0.000
94	A	58	VAL	0	0.033	-0.124	30.968	0.000	0.000	0.000	0.000	0.000	0.000
95	A	58	VAL	0	-0.058	0.128	28.997	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	59	GLN	0	0.111	-0.108	31.247	0.000	0.000	0.000	0.000	0.000	0.000
97	A	59	GLN	0	-0.131	0.097	31.005	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	60	LEU	0	0.069	-0.123	26.812	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	60	LEU	0	-0.089	0.113	25.124	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	61	PRO	0	-0.011	-0.089	24.394	0.010	0.010	0.000	0.000	0.000	0.000
101	A	62	GLN	0	0.158	0.012	25.689	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	62	GLN	0	-0.187	0.072	25.544	0.011	0.011	0.000	0.000	0.000	0.000
103	A	63	GLY	0	0.000	-0.107	22.301	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	64	VAL	0	0.039	-0.019	20.916	0.048	0.048	0.000	0.000	0.000	0.000
105	A	64	VAL	0	-0.054	0.121	18.886	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	65	TRP	0	0.097	-0.073	20.925	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	65	TRP	0	-0.120	0.065	23.319	0.010	0.010	0.000	0.000	0.000	0.000
108	A	66	HIS	0	0.074	-0.106	17.859	0.002	0.002	0.000	0.000	0.000	0.000
109	A	66	HIS	0	-0.049	0.105	14.086	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	67	GLU	0	0.123	-0.125	18.209	0.041	0.041	0.000	0.000	0.000	0.000
111	A	67	GLU	-1	-1.060	-0.863	19.748	-0.320	-0.320	0.000	0.000	0.000	0.000
112	A	68	ASP	0	0.011	-0.070	15.635	-0.055	-0.055	0.000	0.000	0.000	0.000
113	A	68	ASP	-1	-0.801	-0.797	14.862	-0.543	-0.543	0.000	0.000	0.000	0.000
114	A	69	GLU	0	0.083	-0.124	15.718	0.044	0.044	0.000	0.000	0.000	0.000
115	A	69	GLU	-1	-0.939	-0.828	14.318	-0.498	-0.498	0.000	0.000	0.000	0.000
116	A	70	PHE	0	0.010	-0.075	16.437	0.065	0.065	0.000	0.000	0.000	0.000
117	A	70	PHE	0	-0.119	0.042	11.777	0.011	0.011	0.000	0.000	0.000	0.000
118	A	71	TYR	0	0.033	-0.110	17.470	0.050	0.050	0.000	0.000	0.000	0.000
119	A	71	TYR	0	-0.134	0.073	17.751	0.018	0.018	0.000	0.000	0.000	0.000
120	A	72	GLY	0	0.063	-0.062	19.662	0.024	0.024	0.000	0.000	0.000	0.000
121	A	73	LYS	0	0.156	0.030	20.271	-0.050	-0.050	0.000	0.000	0.000	0.000
122	A	73	LYS	1	0.812	1.051	23.748	0.270	0.270	0.000	0.000	0.000	0.000
123	A	74	SER	0	-0.063	-0.128	20.871	0.043	0.043	0.000	0.000	0.000	0.000
124	A	74	SER	0	0.009	0.089	19.836	0.006	0.006	0.000	0.000	0.000	0.000
125	A	75	GLU	0	0.158	-0.090	20.967	-0.039	-0.039	0.000	0.000	0.000	0.000
126	A	75	GLU	-1	-0.927	-0.768	22.899	-0.297	-0.297	0.000	0.000	0.000	0.000
127	A	76	ILE	0	-0.008	-0.146	17.557	0.040	0.040	0.000	0.000	0.000	0.000
128	A	76	ILE	0	-0.063	0.122	15.480	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	77	TYR	0	0.048	-0.117	17.547	0.032	0.032	0.000	0.000	0.000	0.000
130	A	77	TYR	0	-0.089	0.059	18.021	0.014	0.014	0.000	0.000	0.000	0.000
131	A	78	ARG	0	0.089	-0.095	14.774	-0.069	-0.069	0.000	0.000	0.000	0.000
132	A	78	ARG	1	0.797	0.996	11.371	1.200	1.200	0.000	0.000	0.000	0.000
133	A	79	ASP	0	0.169	-0.066	14.322	0.074	0.074	0.000	0.000	0.000	0.000
134	A	79	ASP	-1	-1.032	-0.846	15.371	-0.782	-0.782	0.000	0.000	0.000	0.000
135	A	80	ARG	0	0.112	-0.110	15.774	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	80	ARG	1	0.847	1.057	18.477	0.407	0.407	0.000	0.000	0.000	0.000
137	A	81	LEU	0	0.028	-0.110	18.198	0.007	0.007	0.000	0.000	0.000	0.000
138	A	81	LEU	0	-0.073	0.123	19.562	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	82	THR	0	-0.023	-0.081	20.617	0.005	0.005	0.000	0.000	0.000	0.000
140	A	82	THR	0	-0.038	0.051	24.006	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	83	LEU	0	0.142	-0.108	24.047	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	83	LEU	0	-0.104	0.115	24.873	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	84	PRO	0	-0.047	-0.105	26.444	0.009	0.009	0.000	0.000	0.000	0.000
144	A	85	VAL	0	0.083	-0.007	29.976	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	85	VAL	0	-0.048	0.104	29.196	0.001	0.001	0.000	0.000	0.000	0.000
146	A	86	THR	0	0.047	-0.072	31.924	0.003	0.003	0.000	0.000	0.000	0.000
147	A	86	THR	0	-0.027	0.081	36.383	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	87	ILE	0	0.097	-0.111	35.678	0.001	0.001	0.000	0.000	0.000	0.000
149	A	87	ILE	0	-0.065	0.137	33.779	0.001	0.001	0.000	0.000	0.000	0.000
150	A	88	ASN	0	0.143	-0.058	37.148	0.003	0.003	0.000	0.000	0.000	0.000
151	A	88	ASN	0	-0.122	0.067	40.342	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	89	GLN	0	0.132	-0.095	40.013	0.004	0.004	0.000	0.000	0.000	0.000
153	A	89	GLN	0	-0.130	0.064	42.145	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	90	ALA	0	0.095	-0.105	38.645	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	90	ALA	0	-0.059	0.142	37.999	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	91	SER	0	0.017	-0.030	39.885	0.001	0.001	0.000	0.000	0.000	0.000
157	A	91	SER	0	-0.044	0.048	40.937	0.002	0.002	0.000	0.000	0.000	0.000
158	A	92	ALA	0	0.137	-0.117	39.723	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	92	ALA	0	-0.074	0.126	41.534	0.001	0.001	0.000	0.000	0.000	0.000
160	A	93	GLY	0	-0.070	-0.121	37.056	0.004	0.004	0.000	0.000	0.000	0.000
161	A	94	ALA	0	0.104	0.008	36.315	0.004	0.004	0.000	0.000	0.000	0.000
162	A	94	ALA	0	-0.052	0.117	36.761	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	95	THR	0	-0.062	-0.102	32.287	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	95	THR	0	-0.023	0.061	31.200	0.004	0.004	0.000	0.000	0.000	0.000
165	A	96	LEU	0	0.117	-0.086	30.398	0.004	0.004	0.000	0.000	0.000	0.000
166	A	96	LEU	0	-0.106	0.105	28.975	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	97	THR	0	0.043	-0.071	27.546	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	97	THR	0	-0.056	0.062	26.563	0.003	0.003	0.000	0.000	0.000	0.000
169	A	98	VAL	0	0.077	-0.104	24.612	0.001	0.001	0.000	0.000	0.000	0.000
170	A	98	VAL	0	-0.072	0.117	22.826	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	99	THR	0	0.008	-0.066	22.097	0.001	0.001	0.000	0.000	0.000	0.000
172	A	99	THR	0	0.002	0.069	21.684	0.014	0.014	0.000	0.000	0.000	0.000
173	A	100	TYR	0	0.080	-0.055	19.462	0.007	0.007	0.000	0.000	0.000	0.000
174	A	100	TYR	0	-0.028	0.100	16.030	0.012	0.012	0.000	0.000	0.000	0.000
175	A	101	GLN	0	0.121	-0.113	16.419	0.026	0.026	0.000	0.000	0.000	0.000
176	A	101	GLN	0	-0.085	0.103	15.760	0.016	0.016	0.000	0.000	0.000	0.000
177	A	102	GLY	0	0.033	-0.088	13.356	0.008	0.008	0.000	0.000	0.000	0.000
178	A	103	CYS	0	0.009	-0.064	10.824	0.111	0.111	0.000	0.000	0.000	0.000
179	A	103	CYS	0	-0.102	0.282	11.256	0.079	0.079	0.000	0.000	0.000	0.000
180	A	104	ALA	0	0.140	-0.073	6.545	0.164	0.164	0.000	0.000	0.000	0.000
181	A	104	ALA	0	-0.086	0.099	5.696	-0.271	-0.271	0.000	0.000	0.000	0.000
182	A	105	ASP	0	0.100	-0.101	7.841	0.311	0.311	0.000	0.000	0.000	0.000
183	A	105	ASP	-1	-0.847	-0.765	8.216	-1.623	-1.623	0.000	0.000	0.000	0.000
184	A	106	ALA	0	0.030	-0.126	4.831	0.627	0.669	-0.002	-0.007	-0.033	0.000
185	A	106	ALA	0	-0.096	0.106	4.381	-0.537	-0.495	-0.001	-0.026	-0.016	0.000
186	A	107	GLY	0	-0.033	-0.101	6.328	0.476	0.476	0.000	0.000	0.000	0.000
187	A	108	PHE	0	0.026	0.003	7.772	0.342	0.342	0.000	0.000	0.000	0.000
188	A	108	PHE	0	-0.060	0.087	3.587	-0.031	0.177	0.001	-0.049	-0.160	0.000
189	A	109	CYS	0	0.060	-0.150	8.782	-0.361	-0.361	0.000	0.000	0.000	0.000
190	A	110	TYR	0	0.031	-0.105	11.256	0.182	0.182	0.000	0.000	0.000	0.000
191	A	110	TYR	0	-0.077	0.061	6.715	-0.295	-0.295	0.000	0.000	0.000	0.000
192	A	111	PRO	0	-0.014	-0.082	12.033	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	112	PRO	0	0.009	-0.017	15.599	-0.047	-0.047	0.000	0.000	0.000	0.000
194	A	113	GLH	0	-0.054	-0.032	15.287	0.022	0.022	0.000	0.000	0.000	0.000
195	A	114	THR	0	0.024	0.001	18.505	-0.034	-0.034	0.000	0.000	0.000	0.000
196	A	114	THR	0	-0.037	0.048	22.957	0.008	0.008	0.000	0.000	0.000	0.000
197	A	115	LYS	0	0.008	-0.131	21.798	0.026	0.026	0.000	0.000	0.000	0.000
198	A	115	LYS	1	0.827	1.060	17.605	0.152	0.152	0.000	0.000	0.000	0.000
199	A	116	THR	0	0.060	-0.074	23.060	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	116	THR	0	-0.060	0.071	27.134	0.001	0.001	0.000	0.000	0.000	0.000
201	A	117	VAL	0	0.072	-0.127	26.724	0.009	0.009	0.000	0.000	0.000	0.000
202	A	117	VAL	0	-0.066	0.123	26.132	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	118	PRO	0	-0.046	-0.097	28.235	0.004	0.004	0.000	0.000	0.000	0.000
204	A	119	LEU	0	0.109	-0.026	31.473	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	119	LEU	0	-0.101	0.114	32.053	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	120	SER	0	-0.009	-0.090	34.013	0.008	0.008	0.000	0.000	0.000	0.000
207	A	120	SER	0	-0.035	0.070	34.895	0.001	0.001	0.000	0.000	0.000	0.000
208	A	121	GLU	0	0.143	-0.115	36.730	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	121	GLU	-1	-1.036	-0.851	41.022	-0.039	-0.039	0.000	0.000	0.000	0.000
210	A	122	VAL	0	-0.019	-0.143	40.172	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	122	VAL	0	-0.119	0.096	38.717	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	123	VAL	0	0.120	-0.114	41.597	0.000	0.000	0.000	0.000	0.000	0.000
213	A	123	VAL	0	-0.058	0.129	45.679	0.000	0.000	0.000	0.000	0.000	0.000
214	A	124	ALA	0	0.095	-0.077	44.545	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	124	ALA	0	-0.117	0.064	45.705	0.000	0.000	0.000	0.000	0.000	0.000
216	A	125	ASN	0	-0.063	-0.116	45.098	0.000	0.000	0.000	0.000	0.000	0.000
217	A	125	ASN	0	0.029	0.028	48.089	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:10:GLN)