FMO DATABASE

FMODB ID: 89R1Y

Calculation Name: 1UKF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UKF

Chain ID: A

ChEMBL ID:

UniProt ID: Q52430

Base Structure: X-ray

Registration Date: 2023-09-23

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	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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2010949.654908
FMO2-HF: Nuclear repulsion	1938704.447162
FMO2-HF: Total energy	-72245.207746
FMO2-MP2: Total energy	-72454.848982

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:81:SER)

Summations of interaction energy for fragment #1(A:81: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.
-43.152	-37.198	17.282	-11.558	-11.678	-0.073

Interaction energy analysis for fragmet #1(A:81:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.053 / q_NPA : -0.039

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	83	SER	0	0.029	0.010	2.221	-10.340	-6.345	2.720	-3.107	-3.608	0.000
4	A	84	ASP	-1	-0.877	-0.938	1.888	-28.578	-28.707	14.153	-7.364	-6.661	-0.087
5	A	85	PHE	0	-0.042	-0.026	4.319	1.205	1.677	0.002	-0.112	-0.361	0.000
6	A	86	SER	0	-0.015	0.005	6.869	0.856	0.856	0.000	0.000	0.000	0.000
7	A	87	VAL	0	-0.099	-0.050	8.942	-0.237	-0.237	0.000	0.000	0.000	0.000
8	A	88	ALA	0	0.036	0.026	12.356	0.024	0.024	0.000	0.000	0.000	0.000
9	A	89	SER	0	-0.070	-0.011	10.622	0.120	0.120	0.000	0.000	0.000	0.000
10	A	90	ARG	1	0.792	0.820	12.523	0.294	0.294	0.000	0.000	0.000	0.000
11	A	91	ASP	-1	-0.870	-0.904	15.462	0.162	0.162	0.000	0.000	0.000	0.000
12	A	92	VAL	0	-0.003	0.002	16.648	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	93	ASN	0	0.011	-0.027	19.363	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	94	HIS	0	0.045	0.034	21.065	0.030	0.030	0.000	0.000	0.000	0.000
15	A	95	ASN	0	-0.066	-0.056	22.711	0.009	0.009	0.000	0.000	0.000	0.000
16	A	96	ASN	0	-0.105	-0.043	23.735	0.027	0.027	0.000	0.000	0.000	0.000
17	A	97	ILE	0	0.025	0.022	24.356	0.003	0.003	0.000	0.000	0.000	0.000
18	A	98	CYS	0	-0.002	0.025	21.282	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	99	ALA	0	0.037	0.017	22.974	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	100	GLY	0	0.034	0.024	25.118	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	101	LEU	0	0.030	0.012	22.051	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	102	SER	0	-0.016	-0.027	21.177	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	103	THR	0	-0.054	-0.042	22.606	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	104	GLU	-1	-0.774	-0.882	25.878	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	105	TRP	0	-0.010	-0.016	18.332	0.018	0.018	0.000	0.000	0.000	0.000
26	A	106	LEU	0	-0.063	-0.042	22.348	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	107	VAL	0	-0.068	-0.028	24.340	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	108	MET	0	0.003	0.032	24.211	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	109	SER	0	-0.002	0.005	21.689	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	110	SER	0	-0.073	-0.046	22.085	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	111	ASP	-1	-0.925	-0.951	24.457	-0.088	-0.088	0.000	0.000	0.000	0.000
32	A	112	GLY	0	-0.003	0.012	24.323	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	113	ASP	-1	-0.893	-0.928	20.190	-0.343	-0.343	0.000	0.000	0.000	0.000
34	A	114	ALA	0	0.026	-0.002	16.370	0.024	0.024	0.000	0.000	0.000	0.000
35	A	115	GLU	-1	-0.815	-0.918	15.695	-0.533	-0.533	0.000	0.000	0.000	0.000
36	A	116	SER	0	-0.003	-0.022	19.091	0.049	0.049	0.000	0.000	0.000	0.000
37	A	117	ARG	1	0.742	0.851	18.622	0.225	0.225	0.000	0.000	0.000	0.000
38	A	118	MET	0	-0.050	-0.017	16.480	0.064	0.064	0.000	0.000	0.000	0.000
39	A	119	ASP	-1	-0.830	-0.898	19.946	-0.244	-0.244	0.000	0.000	0.000	0.000
40	A	120	HIS	0	-0.080	-0.038	22.761	0.014	0.014	0.000	0.000	0.000	0.000
41	A	121	LEU	0	-0.042	-0.028	20.990	0.025	0.025	0.000	0.000	0.000	0.000
42	A	122	ASP	-1	-0.774	-0.869	20.949	-0.124	-0.124	0.000	0.000	0.000	0.000
43	A	123	TYR	0	-0.071	-0.051	20.337	0.026	0.026	0.000	0.000	0.000	0.000
44	A	124	ASN	0	-0.080	-0.036	25.672	0.005	0.005	0.000	0.000	0.000	0.000
45	A	125	GLY	0	0.012	0.018	26.950	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	126	GLU	-1	-0.910	-0.968	27.918	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	127	GLY	0	0.025	0.004	26.650	0.015	0.015	0.000	0.000	0.000	0.000
48	A	128	GLN	0	-0.035	-0.004	23.681	0.038	0.038	0.000	0.000	0.000	0.000
49	A	129	SER	0	0.009	-0.006	27.147	0.019	0.019	0.000	0.000	0.000	0.000
50	A	130	ARG	1	0.881	0.944	29.830	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	131	GLY	0	0.025	0.000	27.164	0.013	0.013	0.000	0.000	0.000	0.000
52	A	132	SER	0	-0.014	-0.016	28.172	0.024	0.024	0.000	0.000	0.000	0.000
53	A	133	GLU	-1	-0.852	-0.920	30.099	0.031	0.031	0.000	0.000	0.000	0.000
54	A	134	ARG	1	0.820	0.913	29.003	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	135	HIS	0	0.014	0.006	26.756	0.012	0.012	0.000	0.000	0.000	0.000
56	A	136	GLN	0	-0.029	-0.009	30.136	0.007	0.007	0.000	0.000	0.000	0.000
57	A	137	VAL	0	0.039	0.038	33.493	0.004	0.004	0.000	0.000	0.000	0.000
58	A	138	TYR	0	-0.042	-0.020	27.480	0.010	0.010	0.000	0.000	0.000	0.000
59	A	139	ASN	0	0.002	-0.023	31.438	0.017	0.017	0.000	0.000	0.000	0.000
60	A	140	ASP	-1	-0.842	-0.897	33.682	0.083	0.083	0.000	0.000	0.000	0.000
61	A	141	ALA	0	-0.004	0.003	34.474	0.000	0.000	0.000	0.000	0.000	0.000
62	A	142	LEU	0	-0.020	-0.007	31.033	0.004	0.004	0.000	0.000	0.000	0.000
63	A	143	ARG	1	0.812	0.887	34.785	-0.090	-0.090	0.000	0.000	0.000	0.000
64	A	144	ALA	0	-0.011	-0.006	37.793	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	145	ALA	0	0.010	0.009	36.245	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	146	LEU	0	-0.034	-0.029	34.432	0.003	0.003	0.000	0.000	0.000	0.000
67	A	147	SER	0	-0.047	-0.013	38.486	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	148	ASN	0	-0.096	-0.048	41.486	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	149	ASP	-1	-0.949	-0.958	40.722	0.119	0.119	0.000	0.000	0.000	0.000
70	A	150	ASP	-1	-0.833	-0.903	37.267	0.150	0.150	0.000	0.000	0.000	0.000
71	A	151	GLU	-1	-0.904	-0.948	37.552	0.160	0.160	0.000	0.000	0.000	0.000
72	A	152	ALA	0	-0.078	-0.044	32.728	0.016	0.016	0.000	0.000	0.000	0.000
73	A	153	PRO	0	0.039	0.026	33.351	0.000	0.000	0.000	0.000	0.000	0.000
74	A	154	PHE	0	0.039	-0.006	28.490	0.002	0.002	0.000	0.000	0.000	0.000
75	A	155	PHE	0	-0.008	-0.002	27.387	0.006	0.006	0.000	0.000	0.000	0.000
76	A	156	THR	0	0.011	-0.001	30.660	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	157	ALA	0	-0.009	0.002	31.041	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	158	SER	0	-0.038	-0.047	27.335	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	159	THR	0	-0.038	-0.037	29.254	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	160	ALA	0	0.029	0.019	31.667	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	161	VAL	0	-0.006	0.000	28.435	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	162	ILE	0	-0.039	-0.019	27.359	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	163	GLU	-1	-0.938	-0.982	30.391	0.097	0.097	0.000	0.000	0.000	0.000
84	A	164	ASP	-1	-0.921	-0.946	33.639	0.052	0.052	0.000	0.000	0.000	0.000
85	A	165	ALA	0	-0.069	-0.037	30.623	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	166	GLY	0	-0.009	0.011	32.613	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	167	PHE	0	-0.087	-0.047	27.791	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	168	SER	0	0.053	0.036	32.145	0.002	0.002	0.000	0.000	0.000	0.000
89	A	169	LEU	0	0.079	0.032	29.024	0.006	0.006	0.000	0.000	0.000	0.000
90	A	170	ARG	1	0.817	0.907	29.588	-0.113	-0.113	0.000	0.000	0.000	0.000
91	A	171	ARG	1	0.819	0.885	28.905	-0.165	-0.165	0.000	0.000	0.000	0.000
92	A	172	GLU	-1	-0.835	-0.900	30.627	0.184	0.184	0.000	0.000	0.000	0.000
93	A	173	PRO	0	-0.012	-0.001	27.626	0.015	0.015	0.000	0.000	0.000	0.000
94	A	174	LYS	1	0.791	0.898	22.797	-0.387	-0.387	0.000	0.000	0.000	0.000
95	A	175	THR	0	0.030	-0.002	23.961	0.009	0.009	0.000	0.000	0.000	0.000
96	A	176	VAL	0	-0.073	-0.029	19.318	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	177	HIS	0	0.050	0.009	20.665	0.051	0.051	0.000	0.000	0.000	0.000
98	A	178	ALA	0	0.014	0.010	17.650	0.028	0.028	0.000	0.000	0.000	0.000
99	A	179	SER	0	-0.055	-0.018	18.736	0.013	0.013	0.000	0.000	0.000	0.000
100	A	180	GLY	0	0.026	0.013	19.057	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	181	GLY	0	0.010	0.005	15.078	0.043	0.043	0.000	0.000	0.000	0.000
102	A	182	SER	0	0.032	-0.029	10.110	-0.087	-0.087	0.000	0.000	0.000	0.000
103	A	183	ALA	0	-0.004	-0.008	11.439	0.071	0.071	0.000	0.000	0.000	0.000
104	A	184	GLN	0	-0.004	0.009	12.282	-0.072	-0.072	0.000	0.000	0.000	0.000
105	A	185	LEU	0	0.042	0.034	14.503	-0.066	-0.066	0.000	0.000	0.000	0.000
106	A	186	GLY	0	0.062	0.019	12.098	-0.081	-0.081	0.000	0.000	0.000	0.000
107	A	187	GLN	0	-0.023	-0.019	13.132	-0.151	-0.151	0.000	0.000	0.000	0.000
108	A	188	THR	0	-0.049	-0.032	15.312	-0.130	-0.130	0.000	0.000	0.000	0.000
109	A	189	VAL	0	0.055	0.024	15.703	-0.075	-0.075	0.000	0.000	0.000	0.000
110	A	190	ALA	0	0.033	0.025	13.980	-0.087	-0.087	0.000	0.000	0.000	0.000
111	A	191	HIS	0	-0.020	0.002	16.092	-0.092	-0.092	0.000	0.000	0.000	0.000
112	A	192	ASP	-1	-0.778	-0.840	19.279	0.340	0.340	0.000	0.000	0.000	0.000
113	A	193	VAL	0	0.011	-0.006	16.826	-0.062	-0.062	0.000	0.000	0.000	0.000
114	A	194	ALA	0	0.001	0.018	15.926	-0.055	-0.055	0.000	0.000	0.000	0.000
115	A	195	GLN	0	-0.099	-0.057	17.999	-0.055	-0.055	0.000	0.000	0.000	0.000
116	A	196	SER	0	0.016	-0.022	21.423	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	197	GLY	0	-0.055	-0.023	22.872	0.006	0.006	0.000	0.000	0.000	0.000
118	A	198	ARG	1	0.787	0.905	22.479	-0.240	-0.240	0.000	0.000	0.000	0.000
119	A	199	LYS	1	0.974	0.990	22.333	-0.047	-0.047	0.000	0.000	0.000	0.000
120	A	200	HIS	0	-0.017	-0.022	20.866	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	201	LEU	0	0.083	0.071	21.606	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	202	LEU	0	-0.060	-0.044	17.038	0.014	0.014	0.000	0.000	0.000	0.000
123	A	203	SER	0	0.000	0.005	20.570	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	204	LEU	0	0.020	0.009	14.984	0.031	0.031	0.000	0.000	0.000	0.000
125	A	205	ARG	1	0.858	0.921	19.159	-0.373	-0.373	0.000	0.000	0.000	0.000
126	A	206	PHE	0	0.032	0.004	16.155	0.033	0.033	0.000	0.000	0.000	0.000
127	A	207	ALA	0	0.006	-0.013	20.602	-0.055	-0.055	0.000	0.000	0.000	0.000
128	A	208	ASN	0	-0.048	-0.011	21.877	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	209	VAL	0	-0.010	-0.022	24.537	-0.025	-0.025	0.000	0.000	0.000	0.000
130	A	210	GLN	0	0.055	0.050	21.993	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	211	GLY	0	-0.019	-0.011	22.498	0.035	0.035	0.000	0.000	0.000	0.000
132	A	212	HIS	0	-0.011	-0.033	16.739	-0.047	-0.047	0.000	0.000	0.000	0.000
133	A	213	ALA	0	-0.011	-0.004	19.815	0.039	0.039	0.000	0.000	0.000	0.000
134	A	214	ILE	0	0.034	0.025	14.840	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	215	ALA	0	0.018	0.012	18.072	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	216	CYS	0	-0.017	0.001	16.668	0.032	0.032	0.000	0.000	0.000	0.000
137	A	217	SER	0	0.000	0.002	18.390	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	218	CYS	0	-0.027	0.004	18.624	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	219	GLU	-1	-0.781	-0.865	19.629	-0.049	-0.049	0.000	0.000	0.000	0.000
140	A	220	GLY	0	0.060	0.027	20.631	-0.030	-0.030	0.000	0.000	0.000	0.000
141	A	221	SER	0	-0.050	-0.041	17.031	0.044	0.044	0.000	0.000	0.000	0.000
142	A	222	GLN	0	-0.015	-0.010	16.059	0.053	0.053	0.000	0.000	0.000	0.000
143	A	223	PHE	0	-0.001	-0.010	12.764	0.033	0.033	0.000	0.000	0.000	0.000
144	A	224	LYS	1	0.857	0.923	13.955	0.051	0.051	0.000	0.000	0.000	0.000
145	A	225	LEU	0	-0.016	-0.014	11.926	0.095	0.095	0.000	0.000	0.000	0.000
146	A	226	PHE	0	0.076	0.034	14.131	-0.065	-0.065	0.000	0.000	0.000	0.000
147	A	227	ASP	-1	-0.710	-0.821	13.483	0.628	0.628	0.000	0.000	0.000	0.000
148	A	228	PRO	0	-0.008	0.002	15.446	-0.044	-0.044	0.000	0.000	0.000	0.000
149	A	229	ASN	0	0.030	0.011	14.979	-0.108	-0.108	0.000	0.000	0.000	0.000
150	A	230	LEU	0	-0.072	-0.034	9.544	0.012	0.012	0.000	0.000	0.000	0.000
151	A	231	GLY	0	0.084	0.062	12.591	-0.154	-0.154	0.000	0.000	0.000	0.000
152	A	232	GLU	-1	-0.765	-0.857	14.048	-0.090	-0.090	0.000	0.000	0.000	0.000
153	A	233	PHE	0	0.020	-0.007	7.364	-0.123	-0.123	0.000	0.000	0.000	0.000
154	A	234	GLN	0	-0.045	-0.034	10.404	0.135	0.135	0.000	0.000	0.000	0.000
155	A	235	SER	0	0.024	0.009	9.361	-0.136	-0.136	0.000	0.000	0.000	0.000
156	A	236	SER	0	0.013	0.020	10.874	0.062	0.062	0.000	0.000	0.000	0.000
157	A	237	ARG	1	0.920	0.928	12.761	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	238	SER	0	-0.044	-0.028	13.240	0.081	0.081	0.000	0.000	0.000	0.000
159	A	239	ALA	0	0.025	0.018	8.321	0.100	0.100	0.000	0.000	0.000	0.000
160	A	240	ALA	0	0.045	0.040	9.245	0.334	0.334	0.000	0.000	0.000	0.000
161	A	241	PRO	0	-0.015	-0.015	10.896	0.178	0.178	0.000	0.000	0.000	0.000
162	A	242	GLN	0	-0.038	-0.010	2.886	-5.757	-4.141	0.407	-0.975	-1.048	0.014
163	A	243	LEU	0	0.019	0.024	6.512	1.008	1.008	0.000	0.000	0.000	0.000
164	A	244	ILE	0	0.007	-0.004	7.824	0.131	0.131	0.000	0.000	0.000	0.000
165	A	245	LYS	1	0.827	0.900	7.412	-3.116	-3.116	0.000	0.000	0.000	0.000
166	A	246	GLY	0	0.011	0.010	5.162	0.169	0.169	0.000	0.000	0.000	0.000
167	A	247	LEU	0	0.005	0.007	5.825	-0.044	-0.044	0.000	0.000	0.000	0.000
168	A	248	ILE	0	-0.015	-0.013	8.893	-0.169	-0.169	0.000	0.000	0.000	0.000
169	A	249	ASP	-1	-0.764	-0.848	6.925	2.888	2.888	0.000	0.000	0.000	0.000
170	A	250	HIS	0	0.002	0.015	7.683	-0.256	-0.256	0.000	0.000	0.000	0.000
171	A	251	TYR	0	0.002	-0.020	9.024	-0.273	-0.273	0.000	0.000	0.000	0.000
172	A	252	ASN	0	0.057	0.020	12.135	-0.215	-0.215	0.000	0.000	0.000	0.000
173	A	253	SER	0	-0.114	-0.053	10.216	-0.136	-0.136	0.000	0.000	0.000	0.000
174	A	254	LEU	0	-0.023	-0.006	12.063	-0.162	-0.162	0.000	0.000	0.000	0.000
175	A	255	ASN	0	-0.086	-0.048	14.579	-0.124	-0.124	0.000	0.000	0.000	0.000
176	A	256	TYR	0	-0.027	0.002	16.090	-0.101	-0.101	0.000	0.000	0.000	0.000
177	A	257	ASP	-1	-0.910	-0.966	16.406	0.814	0.814	0.000	0.000	0.000	0.000
178	A	258	VAL	0	-0.012	0.015	14.607	-0.099	-0.099	0.000	0.000	0.000	0.000
179	A	259	ALA	0	0.047	0.032	17.405	0.024	0.024	0.000	0.000	0.000	0.000
180	A	260	CYS	0	-0.062	-0.039	20.108	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	261	VAL	0	0.011	0.015	16.461	0.016	0.016	0.000	0.000	0.000	0.000
182	A	262	ASN	0	-0.025	-0.003	19.871	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	263	GLH	0	-0.074	-0.085	20.655	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	264	PHE	0	0.083	0.042	23.086	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	265	ARG	1	0.927	0.971	25.074	-0.188	-0.188	0.000	0.000	0.000	0.000
186	A	266	VAL	0	0.045	0.017	25.962	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	267	SER	0	-0.031	-0.025	27.606	0.002	0.002	0.000	0.000	0.000	0.000
188	A	268	VAL	0	0.018	0.025	30.129	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:81:SER)