FMO DATABASE

FMODB ID: 9Y6R2

Calculation Name: 1J6R-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J6R

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WYA6

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	199
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2194350.987424
FMO2-HF: Nuclear repulsion	2116925.612614
FMO2-HF: Total energy	-77425.37481
FMO2-MP2: Total energy	-77654.219075

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:0:ACE )

Summations of interaction energy for fragment #1(A:0:ACE )

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.
0.538	1.362	-0.005	-0.381	-0.439	-0.001

Interaction energy analysis for fragmet #1(A:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.005

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	2	HIS	0	0.001	0.014	3.859	0.960	1.784	-0.005	-0.381	-0.439	-0.001
4	A	3	MET	0	-0.027	-0.003	6.337	0.030	0.030	0.000	0.000	0.000	0.000
5	A	4	PRO	0	-0.029	0.002	9.655	0.125	0.125	0.000	0.000	0.000	0.000
6	A	5	LYS	1	0.943	0.966	12.423	0.213	0.213	0.000	0.000	0.000	0.000
7	A	6	VAL	0	-0.044	-0.014	15.801	0.029	0.029	0.000	0.000	0.000	0.000
8	A	7	GLU	-1	-0.921	-0.956	19.246	-0.108	-0.108	0.000	0.000	0.000	0.000
9	A	8	ILE	0	-0.064	-0.035	22.187	0.010	0.010	0.000	0.000	0.000	0.000
10	A	9	ALA	0	0.047	0.018	25.489	0.000	0.000	0.000	0.000	0.000	0.000
11	A	10	PRO	0	0.057	0.013	28.856	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	11	SER	0	0.030	0.013	31.013	0.000	0.000	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.973	-0.971	29.759	-0.041	-0.041	0.000	0.000	0.000	0.000
14	A	13	ILE	0	-0.086	-0.043	27.947	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	14	LYS	1	0.946	0.981	31.553	0.050	0.050	0.000	0.000	0.000	0.000
16	A	15	ILE	0	0.035	0.011	34.199	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	16	PRO	0	-0.080	-0.050	35.563	0.005	0.005	0.000	0.000	0.000	0.000
18	A	17	ASP	-1	-0.771	-0.882	38.809	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	18	ASN	0	-0.032	-0.033	42.185	0.001	0.001	0.000	0.000	0.000	0.000
20	A	19	VAL	0	-0.038	0.002	36.590	0.000	0.000	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.053	0.019	38.766	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	21	LYS	1	0.887	0.947	40.456	0.036	0.036	0.000	0.000	0.000	0.000
23	A	22	ALA	0	-0.019	-0.011	42.194	0.001	0.001	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.878	0.960	36.651	0.067	0.067	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.063	-0.030	40.486	0.000	0.000	0.000	0.000	0.000	0.000
26	A	25	GLY	0	0.022	0.015	43.559	0.002	0.002	0.000	0.000	0.000	0.000
27	A	26	PHE	0	-0.006	-0.004	46.334	0.002	0.002	0.000	0.000	0.000	0.000
28	A	27	GLY	0	0.010	-0.004	46.502	0.000	0.000	0.000	0.000	0.000	0.000
29	A	28	GLY	0	-0.039	-0.013	47.386	0.001	0.001	0.000	0.000	0.000	0.000
30	A	29	ALA	0	0.014	0.016	49.468	0.001	0.001	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.933	-0.970	49.725	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.899	-0.965	49.295	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	32	ILE	0	-0.088	-0.026	47.036	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	33	PRO	0	0.013	0.012	49.870	0.001	0.001	0.000	0.000	0.000	0.000
35	A	34	GLU	-1	-0.916	-0.972	52.275	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.967	-0.987	53.923	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	36	PHE	0	0.001	-0.004	49.309	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.990	0.998	48.775	0.024	0.024	0.000	0.000	0.000	0.000
39	A	38	LYS	1	0.972	0.971	47.959	0.023	0.023	0.000	0.000	0.000	0.000
40	A	39	THR	0	0.011	0.015	46.595	0.000	0.000	0.000	0.000	0.000	0.000
41	A	40	VAL	0	0.045	0.037	43.425	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	41	ASN	0	-0.039	-0.025	43.248	0.000	0.000	0.000	0.000	0.000	0.000
43	A	42	ARG	1	0.967	0.999	42.866	0.031	0.031	0.000	0.000	0.000	0.000
44	A	43	ALA	0	0.039	0.008	41.099	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	44	TYR	0	-0.012	-0.017	36.186	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	45	GLU	-1	-0.912	-0.972	38.085	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.923	-0.971	38.400	-0.038	-0.038	0.000	0.000	0.000	0.000
48	A	47	LEU	0	-0.044	-0.026	32.994	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	48	LEU	0	-0.053	-0.029	33.755	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.941	-0.959	33.517	-0.042	-0.042	0.000	0.000	0.000	0.000
51	A	50	ALA	0	-0.019	-0.010	32.805	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	51	ALA	0	-0.070	-0.031	29.875	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	52	LYS	1	0.912	0.941	25.335	0.068	0.068	0.000	0.000	0.000	0.000
54	A	53	PRO	0	-0.030	-0.012	24.889	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	54	VAL	0	0.039	0.032	18.980	0.001	0.001	0.000	0.000	0.000	0.000
56	A	55	VAL	0	-0.050	-0.026	19.430	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	56	LEU	0	0.039	0.019	14.238	0.001	0.001	0.000	0.000	0.000	0.000
58	A	57	TRP	0	-0.042	-0.026	14.224	0.022	0.022	0.000	0.000	0.000	0.000
59	A	58	ARG	1	1.023	1.004	7.562	1.256	1.256	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.840	-0.884	11.138	-0.250	-0.250	0.000	0.000	0.000	0.000
61	A	60	PHE	0	0.008	0.000	10.611	-0.161	-0.161	0.000	0.000	0.000	0.000
62	A	61	GLU	-1	-0.927	-0.975	11.978	-0.130	-0.130	0.000	0.000	0.000	0.000
63	A	62	VAL	0	-0.058	-0.038	13.856	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	63	ASP	-1	-0.974	-0.987	16.746	-0.082	-0.082	0.000	0.000	0.000	0.000
65	A	64	GLY	0	-0.018	0.009	19.867	0.009	0.009	0.000	0.000	0.000	0.000
66	A	65	SER	0	-0.040	-0.017	18.705	0.005	0.005	0.000	0.000	0.000	0.000
67	A	66	LEU	0	0.025	0.004	20.663	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	67	SER	0	-0.074	-0.044	18.931	0.011	0.011	0.000	0.000	0.000	0.000
69	A	68	PHE	0	0.015	-0.002	13.617	0.005	0.005	0.000	0.000	0.000	0.000
70	A	69	ASP	-1	-0.951	-0.975	10.380	-0.738	-0.738	0.000	0.000	0.000	0.000
71	A	70	ASP	-1	-0.851	-0.903	12.967	-0.272	-0.272	0.000	0.000	0.000	0.000
72	A	71	MET	0	-0.055	-0.019	15.749	0.066	0.066	0.000	0.000	0.000	0.000
73	A	72	ARG	1	0.979	0.967	18.430	0.151	0.151	0.000	0.000	0.000	0.000
74	A	73	LEU	0	-0.037	-0.011	20.421	0.015	0.015	0.000	0.000	0.000	0.000
75	A	74	THR	0	-0.052	-0.035	23.448	0.010	0.010	0.000	0.000	0.000	0.000
76	A	75	GLY	0	0.018	0.007	27.028	0.008	0.008	0.000	0.000	0.000	0.000
77	A	76	GLU	-1	-0.886	-0.949	29.680	-0.076	-0.076	0.000	0.000	0.000	0.000
78	A	77	LEU	0	-0.063	-0.037	29.172	0.000	0.000	0.000	0.000	0.000	0.000
79	A	78	ALA	0	0.017	0.000	25.683	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	79	THR	0	0.040	0.024	26.937	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	80	LYS	1	0.934	1.004	28.836	0.072	0.072	0.000	0.000	0.000	0.000
82	A	81	HIS	0	-0.039	-0.033	27.587	0.003	0.003	0.000	0.000	0.000	0.000
83	A	82	LEU	0	0.018	0.001	22.304	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	83	SER	0	-0.060	-0.024	23.739	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	84	GLY	0	-0.007	0.001	25.008	0.006	0.006	0.000	0.000	0.000	0.000
86	A	85	SER	0	-0.032	-0.032	21.707	0.002	0.002	0.000	0.000	0.000	0.000
87	A	86	LYS	1	1.033	1.020	17.028	0.092	0.092	0.000	0.000	0.000	0.000
88	A	87	ILE	0	0.008	-0.005	14.707	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	88	ILE	0	-0.012	0.003	16.302	0.030	0.030	0.000	0.000	0.000	0.000
90	A	89	THR	0	-0.036	-0.023	15.395	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	90	VAL	0	0.008	0.009	14.313	0.038	0.038	0.000	0.000	0.000	0.000
92	A	91	PHE	0	-0.007	-0.029	15.936	-0.031	-0.031	0.000	0.000	0.000	0.000
93	A	92	LEU	0	0.024	0.013	17.455	0.007	0.007	0.000	0.000	0.000	0.000
94	A	93	ALA	0	-0.007	0.004	19.288	0.002	0.002	0.000	0.000	0.000	0.000
95	A	94	THR	0	0.022	-0.015	21.552	0.009	0.009	0.000	0.000	0.000	0.000
96	A	95	LEU	0	0.019	0.009	23.964	0.005	0.005	0.000	0.000	0.000	0.000
97	A	96	GLY	0	0.063	0.043	25.107	0.008	0.008	0.000	0.000	0.000	0.000
98	A	97	LYS	1	0.969	0.962	26.029	0.077	0.077	0.000	0.000	0.000	0.000
99	A	98	LYN	0	0.039	0.025	28.265	0.003	0.003	0.000	0.000	0.000	0.000
100	A	99	VAL	0	0.019	0.022	30.337	0.005	0.005	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.836	-0.923	30.350	-0.086	-0.086	0.000	0.000	0.000	0.000
102	A	101	GLU	-1	-0.937	-0.975	31.549	-0.058	-0.058	0.000	0.000	0.000	0.000
103	A	102	LYS	1	0.901	0.969	34.638	0.048	0.048	0.000	0.000	0.000	0.000
104	A	103	ILE	0	-0.039	-0.018	34.615	0.002	0.002	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.894	-0.951	37.030	-0.048	-0.048	0.000	0.000	0.000	0.000
106	A	105	GLU	-1	-0.940	-0.972	38.633	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	106	TYR	0	-0.050	-0.040	40.606	0.004	0.004	0.000	0.000	0.000	0.000
108	A	107	PHE	0	0.019	0.017	39.475	0.001	0.001	0.000	0.000	0.000	0.000
109	A	108	ARG	1	0.891	0.953	38.593	0.047	0.047	0.000	0.000	0.000	0.000
110	A	109	LYS	1	0.843	0.934	44.052	0.035	0.035	0.000	0.000	0.000	0.000
111	A	110	GLY	0	0.025	0.025	46.653	0.002	0.002	0.000	0.000	0.000	0.000
112	A	111	GLU	-1	-0.993	-0.994	45.872	-0.030	-0.030	0.000	0.000	0.000	0.000
113	A	112	ASP	-1	-0.832	-0.942	45.159	-0.040	-0.040	0.000	0.000	0.000	0.000
114	A	113	LEU	0	-0.036	-0.012	44.933	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	114	LEU	0	0.029	0.012	42.887	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	115	ALA	0	0.041	0.019	41.024	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	116	PHE	0	-0.030	0.002	40.261	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	117	PHE	0	0.009	-0.020	40.999	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	118	ILE	0	-0.007	0.008	36.757	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	119	ASP	-1	-0.813	-0.903	36.316	-0.072	-0.072	0.000	0.000	0.000	0.000
121	A	120	GLY	0	0.017	0.006	35.947	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	121	ILE	0	-0.003	-0.019	35.870	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	122	ALA	0	0.005	0.014	32.686	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	123	SER	0	-0.029	-0.029	31.837	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.879	-0.950	31.832	-0.077	-0.077	0.000	0.000	0.000	0.000
126	A	125	MET	0	-0.023	0.000	30.606	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	126	VAL	0	0.026	0.009	25.969	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	127	GLU	-1	-0.804	-0.878	27.015	-0.115	-0.115	0.000	0.000	0.000	0.000
129	A	128	TYR	0	-0.030	-0.046	28.173	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	129	ALA	0	0.025	0.026	25.440	0.001	0.001	0.000	0.000	0.000	0.000
131	A	130	LEU	0	0.021	0.015	22.160	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	131	ARG	1	0.771	0.870	24.225	0.083	0.083	0.000	0.000	0.000	0.000
133	A	132	LYS	1	0.950	0.984	25.618	0.071	0.071	0.000	0.000	0.000	0.000
134	A	133	VAL	0	0.034	0.023	19.637	0.004	0.004	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.843	-0.906	21.980	-0.133	-0.133	0.000	0.000	0.000	0.000
136	A	135	ALA	0	0.019	-0.004	23.278	0.003	0.003	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.914	-0.949	22.254	-0.069	-0.069	0.000	0.000	0.000	0.000
138	A	137	LEU	0	-0.069	-0.034	17.631	0.004	0.004	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.762	0.861	21.067	0.119	0.119	0.000	0.000	0.000	0.000
140	A	139	MET	0	-0.030	-0.007	24.113	0.009	0.009	0.000	0.000	0.000	0.000
141	A	140	LYS	1	0.929	0.970	17.007	0.111	0.111	0.000	0.000	0.000	0.000
142	A	141	ARG	1	0.782	0.894	15.045	0.219	0.219	0.000	0.000	0.000	0.000
143	A	142	SER	0	0.087	0.037	21.952	0.000	0.000	0.000	0.000	0.000	0.000
144	A	143	ASN	0	-0.089	-0.033	20.225	0.001	0.001	0.000	0.000	0.000	0.000
145	A	144	LEU	0	-0.050	-0.025	19.202	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	145	GLU	-1	-0.891	-0.934	23.882	-0.065	-0.065	0.000	0.000	0.000	0.000
147	A	146	GLY	0	-0.025	-0.012	23.829	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	147	SER	0	-0.060	-0.065	24.357	0.005	0.005	0.000	0.000	0.000	0.000
149	A	148	PHE	0	0.031	0.004	26.275	0.001	0.001	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.936	1.020	24.235	0.110	0.110	0.000	0.000	0.000	0.000
151	A	150	ILE	0	-0.023	-0.010	24.829	0.011	0.011	0.000	0.000	0.000	0.000
152	A	151	SER	0	0.059	0.013	24.574	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	152	PRO	0	-0.027	-0.025	23.294	0.010	0.010	0.000	0.000	0.000	0.000
154	A	153	GLY	0	0.014	-0.010	26.164	0.005	0.005	0.000	0.000	0.000	0.000
155	A	154	TYR	0	-0.047	-0.006	29.374	0.010	0.010	0.000	0.000	0.000	0.000
156	A	155	GLY	0	0.014	0.000	30.692	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	156	ASP	-1	-0.823	-0.905	31.422	-0.091	-0.091	0.000	0.000	0.000	0.000
158	A	157	LEU	0	-0.063	-0.016	24.694	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	158	PRO	0	0.037	0.011	26.170	0.003	0.003	0.000	0.000	0.000	0.000
160	A	159	LEU	0	0.090	0.052	26.167	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	160	SER	0	-0.028	-0.013	25.466	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	161	LEU	0	-0.017	-0.018	21.004	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	162	ASN	0	0.024	0.016	20.817	-0.034	-0.034	0.000	0.000	0.000	0.000
164	A	163	LYS	1	0.982	0.986	20.841	0.159	0.159	0.000	0.000	0.000	0.000
165	A	164	LYS	1	0.860	0.939	17.683	0.227	0.227	0.000	0.000	0.000	0.000
166	A	165	ILE	0	0.023	-0.001	16.377	-0.044	-0.044	0.000	0.000	0.000	0.000
167	A	166	ALA	0	0.013	0.005	16.164	-0.032	-0.032	0.000	0.000	0.000	0.000
168	A	167	GLU	-1	-0.867	-0.930	14.651	-0.287	-0.287	0.000	0.000	0.000	0.000
169	A	168	ILE	0	-0.053	-0.022	11.075	-0.061	-0.061	0.000	0.000	0.000	0.000
170	A	169	PHE	0	-0.030	-0.027	11.453	-0.108	-0.108	0.000	0.000	0.000	0.000
171	A	170	LYS	1	0.888	0.953	13.736	0.278	0.278	0.000	0.000	0.000	0.000
172	A	171	GLU	-1	-0.914	-0.950	11.053	-0.222	-0.222	0.000	0.000	0.000	0.000
173	A	172	GLU	-1	-0.981	-0.989	9.573	-0.460	-0.460	0.000	0.000	0.000	0.000
174	A	173	VAL	0	-0.039	-0.039	13.618	0.051	0.051	0.000	0.000	0.000	0.000
175	A	174	ASP	-1	-0.924	-0.947	17.302	-0.133	-0.133	0.000	0.000	0.000	0.000
176	A	175	VAL	0	-0.035	-0.022	19.142	0.010	0.010	0.000	0.000	0.000	0.000
177	A	176	ASN	0	-0.044	-0.023	19.908	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	177	VAL	0	-0.010	-0.003	21.996	0.000	0.000	0.000	0.000	0.000	0.000
179	A	178	ILE	0	-0.027	-0.006	24.565	0.004	0.004	0.000	0.000	0.000	0.000
180	A	179	GLU	-1	-0.861	-0.917	26.737	-0.095	-0.095	0.000	0.000	0.000	0.000
181	A	180	ASP	-1	-0.888	-0.954	28.154	-0.109	-0.109	0.000	0.000	0.000	0.000
182	A	181	SER	0	-0.078	-0.039	29.833	0.003	0.003	0.000	0.000	0.000	0.000
183	A	182	TYR	0	-0.053	-0.048	25.652	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	183	VAL	0	-0.002	0.007	26.971	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	184	LEU	0	-0.020	-0.009	22.352	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	185	VAL	0	0.008	0.030	25.035	0.012	0.012	0.000	0.000	0.000	0.000
187	A	186	PRO	0	0.059	-0.011	24.072	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	187	ARG	1	0.936	0.973	26.604	0.069	0.069	0.000	0.000	0.000	0.000
189	A	188	LYS	1	0.751	0.897	28.891	0.079	0.079	0.000	0.000	0.000	0.000
190	A	189	THR	0	0.012	0.003	22.679	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	190	ILE	0	-0.014	0.006	24.084	0.005	0.005	0.000	0.000	0.000	0.000
192	A	191	THR	0	0.064	0.028	20.771	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	192	ALA	0	-0.056	-0.031	21.069	0.022	0.022	0.000	0.000	0.000	0.000
194	A	193	PHE	0	0.020	0.020	18.416	-0.028	-0.028	0.000	0.000	0.000	0.000
195	A	194	VAL	0	-0.016	-0.011	20.141	0.025	0.025	0.000	0.000	0.000	0.000
196	A	195	GLY	0	0.029	0.028	20.010	-0.024	-0.024	0.000	0.000	0.000	0.000
197	A	196	TRP	0	0.008	-0.004	18.502	0.032	0.032	0.000	0.000	0.000	0.000
198	A	197	ARG	1	0.937	0.959	21.434	0.093	0.093	0.000	0.000	0.000	0.000
199	A	198	NME	0	0.046	0.031	23.081	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )