FMO DATABASE

FMODB ID: 9Y622

Calculation Name: 1TUE-B-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TUE

Chain ID: B

ChEMBL ID:

UniProt ID: P06789

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	196
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2105137.084976
FMO2-HF: Nuclear repulsion	2024367.380811
FMO2-HF: Total energy	-80769.704165
FMO2-MP2: Total energy	-81002.725876

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(B:-1:ACE )

Summations of interaction energy for fragment #1(B:-1: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.
0.853	1.714	-0.006	-0.415	-0.44	0

Interaction energy analysis for fragmet #1(B:-1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.015

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].
3	B	1	MET	0	-0.030	0.003	3.852	1.021	1.882	-0.006	-0.415	-0.440
4	B	2	GLN	0	0.002	-0.002	6.985	0.096	0.096	0.000	0.000	0.000
5	B	3	THR	0	-0.004	0.006	9.238	0.168	0.168	0.000	0.000	0.000
6	B	4	PRO	0	0.071	0.013	12.726	0.030	0.030	0.000	0.000	0.000
7	B	5	LYS	1	0.953	0.967	15.522	0.244	0.244	0.000	0.000	0.000
8	B	6	GLU	-1	-0.825	-0.907	10.334	-0.749	-0.749	0.000	0.000	0.000
9	B	7	THR	0	0.009	0.014	11.626	0.026	0.026	0.000	0.000	0.000
10	B	8	LEU	0	-0.047	-0.035	13.418	0.046	0.046	0.000	0.000	0.000
11	B	9	SER	0	-0.069	-0.092	15.071	0.021	0.021	0.000	0.000	0.000
12	B	10	GLU	-1	-0.831	-0.888	10.302	-0.091	-0.091	0.000	0.000	0.000
13	B	11	ARG	1	0.911	0.946	14.369	0.100	0.100	0.000	0.000	0.000
14	B	12	LEU	0	-0.019	-0.010	17.118	0.015	0.015	0.000	0.000	0.000
15	B	13	SER	0	0.025	0.003	16.891	0.006	0.006	0.000	0.000	0.000
16	B	14	ALA	0	0.036	0.040	17.193	0.012	0.012	0.000	0.000	0.000
17	B	15	LEU	0	-0.086	-0.045	19.124	0.011	0.011	0.000	0.000	0.000
18	B	16	GLN	0	-0.042	-0.049	22.201	-0.001	-0.001	0.000	0.000	0.000
19	B	17	ASP	-1	-0.886	-0.924	20.143	-0.030	-0.030	0.000	0.000	0.000
20	B	18	LYS	1	0.951	0.975	21.047	-0.010	-0.010	0.000	0.000	0.000
21	B	19	ILE	0	-0.060	-0.030	24.912	0.003	0.003	0.000	0.000	0.000
22	B	20	ILE	0	0.016	-0.005	26.533	0.001	0.001	0.000	0.000	0.000
23	B	21	ASP	-1	-0.830	-0.899	25.088	0.011	0.011	0.000	0.000	0.000
24	B	22	HIS	0	-0.138	-0.075	28.430	0.001	0.001	0.000	0.000	0.000
25	B	23	TYR	0	-0.091	-0.072	31.222	-0.001	-0.001	0.000	0.000	0.000
26	B	24	GLU	-1	-0.969	-0.973	29.295	-0.001	-0.001	0.000	0.000	0.000
27	B	25	ASN	0	-0.073	-0.043	29.976	0.002	0.002	0.000	0.000	0.000
28	B	26	ASP	-1	-0.952	-0.961	33.832	0.002	0.002	0.000	0.000	0.000
29	B	27	SER	0	-0.064	-0.048	35.133	0.002	0.002	0.000	0.000	0.000
30	B	28	LYS	1	0.961	0.968	37.113	-0.009	-0.009	0.000	0.000	0.000
31	B	29	ASP	-1	-0.855	-0.909	37.078	0.017	0.017	0.000	0.000	0.000
32	B	30	ILE	0	0.072	0.025	37.829	-0.001	-0.001	0.000	0.000	0.000
33	B	31	ASP	-1	-0.918	-0.966	35.264	0.016	0.016	0.000	0.000	0.000
34	B	32	SER	0	-0.065	-0.026	33.411	0.001	0.001	0.000	0.000	0.000
35	B	33	GLN	0	0.063	0.036	33.468	-0.003	-0.003	0.000	0.000	0.000
36	B	34	ILE	0	-0.030	-0.009	33.759	-0.003	-0.003	0.000	0.000	0.000
37	B	35	GLN	0	0.003	-0.003	28.280	-0.002	-0.002	0.000	0.000	0.000
38	B	36	TYR	0	0.054	0.059	30.083	-0.003	-0.003	0.000	0.000	0.000
39	B	37	TRP	0	0.042	0.002	30.939	-0.006	-0.006	0.000	0.000	0.000
40	B	38	GLN	0	-0.064	-0.035	29.141	-0.002	-0.002	0.000	0.000	0.000
41	B	39	LEU	0	-0.007	0.002	25.080	-0.003	-0.003	0.000	0.000	0.000
42	B	40	ILE	0	0.061	0.048	27.055	-0.007	-0.007	0.000	0.000	0.000
43	B	41	ARG	1	0.860	0.925	29.383	0.003	0.003	0.000	0.000	0.000
44	B	42	TRP	0	-0.036	-0.019	24.214	-0.005	-0.005	0.000	0.000	0.000
45	B	43	GLU	-1	-0.855	-0.919	24.708	-0.051	-0.051	0.000	0.000	0.000
46	B	44	ASN	0	-0.032	-0.040	25.645	-0.012	-0.012	0.000	0.000	0.000
47	B	45	ALA	0	-0.014	0.001	25.748	-0.004	-0.004	0.000	0.000	0.000
48	B	46	ILE	0	-0.014	-0.005	20.183	-0.007	-0.007	0.000	0.000	0.000
49	B	47	PHE	0	0.028	0.004	23.398	-0.013	-0.013	0.000	0.000	0.000
50	B	48	PHE	0	-0.032	-0.012	25.610	-0.003	-0.003	0.000	0.000	0.000
51	B	49	ALA	0	0.058	0.021	22.874	-0.004	-0.004	0.000	0.000	0.000
52	B	50	ALA	0	0.012	0.016	22.310	-0.011	-0.011	0.000	0.000	0.000
53	B	51	ARG	1	0.841	0.914	23.267	0.068	0.068	0.000	0.000	0.000
54	B	52	GLU	-1	-0.970	-0.989	25.769	-0.066	-0.066	0.000	0.000	0.000
55	B	53	HIS	0	-0.087	-0.040	20.648	-0.007	-0.007	0.000	0.000	0.000
56	B	54	GLY	0	-0.018	-0.002	22.906	-0.015	-0.015	0.000	0.000	0.000
57	B	55	ILE	0	-0.078	-0.030	19.514	-0.012	-0.012	0.000	0.000	0.000
58	B	56	GLN	0	-0.003	-0.003	23.418	0.006	0.006	0.000	0.000	0.000
59	B	57	THR	0	-0.020	-0.018	23.533	0.005	0.005	0.000	0.000	0.000
60	B	58	LEU	0	0.023	-0.006	18.530	-0.024	-0.024	0.000	0.000	0.000
61	B	59	ASN	0	0.043	0.078	17.609	-0.014	-0.014	0.000	0.000	0.000
62	B	60	HIS	0	0.006	-0.003	20.148	0.017	0.017	0.000	0.000	0.000
63	B	61	GLN	0	-0.013	0.014	23.329	0.017	0.017	0.000	0.000	0.000
64	B	62	VAL	0	0.018	0.001	25.101	-0.010	-0.010	0.000	0.000	0.000
65	B	63	VAL	0	-0.016	0.012	24.507	0.007	0.007	0.000	0.000	0.000
66	B	64	PRO	0	0.041	0.035	27.324	0.003	0.003	0.000	0.000	0.000
67	B	65	ALA	0	0.030	0.019	30.467	-0.003	-0.003	0.000	0.000	0.000
68	B	66	TYR	0	0.074	0.013	29.136	0.003	0.003	0.000	0.000	0.000
69	B	67	ASN	0	-0.005	-0.013	33.062	0.000	0.000	0.000	0.000	0.000
70	B	68	ILE	0	0.014	0.015	33.396	0.003	0.003	0.000	0.000	0.000
71	B	69	SER	0	0.049	0.017	29.885	0.001	0.001	0.000	0.000	0.000
72	B	70	LYS	1	0.940	0.972	32.026	0.038	0.038	0.000	0.000	0.000
73	B	71	SER	0	-0.021	-0.006	34.335	0.004	0.004	0.000	0.000	0.000
74	B	72	LYS	1	1.016	1.004	31.933	0.041	0.041	0.000	0.000	0.000
75	B	73	ALA	0	0.017	0.017	31.592	0.003	0.003	0.000	0.000	0.000
76	B	74	HIS	0	-0.014	-0.006	33.324	0.002	0.002	0.000	0.000	0.000
77	B	75	LYS	1	0.909	0.964	36.815	0.019	0.019	0.000	0.000	0.000
78	B	76	ALA	0	0.025	0.021	33.308	0.002	0.002	0.000	0.000	0.000
79	B	77	ILE	0	-0.064	-0.042	33.558	0.003	0.003	0.000	0.000	0.000
80	B	78	GLU	-1	-0.860	-0.911	36.045	-0.010	-0.010	0.000	0.000	0.000
81	B	79	LEU	0	0.048	0.025	37.881	0.002	0.002	0.000	0.000	0.000
82	B	80	GLN	0	0.030	0.025	32.942	0.000	0.000	0.000	0.000	0.000
83	B	81	MET	0	-0.041	-0.032	37.021	0.003	0.003	0.000	0.000	0.000
84	B	82	ALA	0	0.006	0.023	39.479	0.001	0.001	0.000	0.000	0.000
85	B	83	LEU	0	0.017	0.003	37.976	0.001	0.001	0.000	0.000	0.000
86	B	84	GLN	0	-0.029	-0.026	35.118	0.000	0.000	0.000	0.000	0.000
87	B	85	GLY	0	0.036	0.032	39.946	0.001	0.001	0.000	0.000	0.000
88	B	86	LEU	0	-0.003	0.007	43.520	0.001	0.001	0.000	0.000	0.000
89	B	87	ALA	0	-0.003	0.008	40.801	0.001	0.001	0.000	0.000	0.000
90	B	88	GLN	0	-0.064	-0.039	41.434	0.001	0.001	0.000	0.000	0.000
91	B	89	SER	0	-0.022	-0.014	44.951	0.000	0.000	0.000	0.000	0.000
92	B	90	ALA	0	0.003	-0.015	47.607	0.001	0.001	0.000	0.000	0.000
93	B	91	TYR	0	0.007	-0.008	48.678	0.000	0.000	0.000	0.000	0.000
94	B	92	LYS	1	0.944	1.009	40.715	-0.017	-0.017	0.000	0.000	0.000
95	B	93	THR	0	-0.011	-0.022	43.884	0.000	0.000	0.000	0.000	0.000
96	B	94	GLU	-1	-0.820	-0.858	45.591	0.005	0.005	0.000	0.000	0.000
97	B	95	ASP	-1	-0.889	-0.944	44.091	0.009	0.009	0.000	0.000	0.000
98	B	96	TRP	0	-0.063	-0.055	41.670	-0.002	-0.002	0.000	0.000	0.000
99	B	97	THR	0	0.005	0.001	40.105	0.000	0.000	0.000	0.000	0.000
100	B	98	LEU	0	0.066	0.039	34.470	-0.001	-0.001	0.000	0.000	0.000
101	B	99	GLN	0	-0.004	0.001	38.727	-0.002	-0.002	0.000	0.000	0.000
102	B	100	ASP	-1	-0.835	-0.918	42.024	0.000	0.000	0.000	0.000	0.000
103	B	101	THR	0	-0.085	-0.066	39.572	0.000	0.000	0.000	0.000	0.000
104	B	102	CYS	0	-0.012	0.030	39.302	-0.001	-0.001	0.000	0.000	0.000
105	B	103	GLU	-1	-0.857	-0.963	38.905	-0.020	-0.020	0.000	0.000	0.000
106	B	104	GLU	-1	-0.948	-0.969	40.977	-0.014	-0.014	0.000	0.000	0.000
107	B	105	LEU	0	0.020	0.017	43.691	0.000	0.000	0.000	0.000	0.000
108	B	106	TRP	0	-0.071	-0.047	43.148	0.001	0.001	0.000	0.000	0.000
109	B	107	ASN	0	-0.044	-0.050	42.832	0.001	0.001	0.000	0.000	0.000
110	B	108	THR	0	-0.050	-0.019	46.445	0.000	0.000	0.000	0.000	0.000
111	B	109	GLU	-1	-0.849	-0.922	49.517	-0.008	-0.008	0.000	0.000	0.000
112	B	110	PRO	0	-0.025	-0.026	52.714	0.000	0.000	0.000	0.000	0.000
113	B	111	THR	0	0.052	0.038	48.644	0.000	0.000	0.000	0.000	0.000
114	B	112	HIS	0	-0.062	-0.035	45.222	0.001	0.001	0.000	0.000	0.000
115	B	113	CYS	0	-0.037	0.004	47.616	0.001	0.001	0.000	0.000	0.000
116	B	114	PHE	0	0.001	0.004	42.565	-0.001	-0.001	0.000	0.000	0.000
117	B	115	LYS	1	0.803	0.893	47.898	0.007	0.007	0.000	0.000	0.000
118	B	116	LYS	1	0.882	0.953	46.847	-0.003	-0.003	0.000	0.000	0.000
119	B	117	GLY	0	0.028	0.017	51.060	0.000	0.000	0.000	0.000	0.000
120	B	118	GLY	0	0.017	-0.001	53.280	0.000	0.000	0.000	0.000	0.000
121	B	119	GLN	0	-0.011	-0.001	54.914	0.000	0.000	0.000	0.000	0.000
122	B	120	THR	0	-0.035	-0.017	58.581	0.000	0.000	0.000	0.000	0.000
123	B	121	VAL	0	0.023	0.010	59.751	0.000	0.000	0.000	0.000	0.000
124	B	122	GLN	0	-0.001	0.007	61.789	0.000	0.000	0.000	0.000	0.000
125	B	123	VAL	0	0.023	0.014	64.068	0.000	0.000	0.000	0.000	0.000
126	B	124	TYR	0	-0.032	-0.006	65.846	-0.001	-0.001	0.000	0.000	0.000
127	B	125	PHE	0	0.046	0.008	64.132	0.000	0.000	0.000	0.000	0.000
128	B	126	ASP	-1	-0.782	-0.854	69.741	-0.008	-0.008	0.000	0.000	0.000
129	B	127	GLY	0	-0.070	-0.024	73.301	0.000	0.000	0.000	0.000	0.000
130	B	128	ASN	0	-0.025	-0.022	70.776	0.000	0.000	0.000	0.000	0.000
131	B	129	LYS	1	0.917	0.951	70.411	0.006	0.006	0.000	0.000	0.000
132	B	130	ASP	-1	-0.912	-0.954	67.847	-0.009	-0.009	0.000	0.000	0.000
133	B	131	ASN	0	-0.006	0.010	65.971	-0.001	-0.001	0.000	0.000	0.000
134	B	132	CYS	0	-0.027	-0.019	64.952	0.000	0.000	0.000	0.000	0.000
135	B	133	MET	0	-0.008	0.013	57.716	-0.001	-0.001	0.000	0.000	0.000
136	B	134	THR	0	-0.036	-0.020	57.903	0.001	0.001	0.000	0.000	0.000
137	B	135	TYR	0	-0.063	-0.088	57.741	0.000	0.000	0.000	0.000	0.000
138	B	136	VAL	0	0.009	0.023	54.110	0.000	0.000	0.000	0.000	0.000
139	B	137	ALA	0	-0.001	-0.004	57.057	0.000	0.000	0.000	0.000	0.000
140	B	138	TRP	0	-0.017	-0.014	51.029	0.001	0.001	0.000	0.000	0.000
141	B	139	ASP	-1	-0.831	-0.917	55.654	0.000	0.000	0.000	0.000	0.000
142	B	140	SER	0	-0.119	-0.060	53.136	0.001	0.001	0.000	0.000	0.000
143	B	141	VAL	0	0.008	0.003	52.705	-0.001	-0.001	0.000	0.000	0.000
144	B	142	TYR	0	-0.064	-0.081	49.171	0.001	0.001	0.000	0.000	0.000
145	B	143	TYR	0	0.057	0.012	50.137	-0.001	-0.001	0.000	0.000	0.000
146	B	144	MET	0	-0.033	-0.007	47.530	0.001	0.001	0.000	0.000	0.000
147	B	145	THR	0	-0.010	-0.010	50.442	-0.001	-0.001	0.000	0.000	0.000
148	B	146	ASP	-1	-0.897	-0.954	51.688	-0.001	-0.001	0.000	0.000	0.000
149	B	147	ALA	0	-0.091	-0.047	52.212	0.000	0.000	0.000	0.000	0.000
150	B	148	GLY	0	-0.029	-0.015	48.486	0.001	0.001	0.000	0.000	0.000
151	B	149	THR	0	-0.033	-0.009	47.745	0.001	0.001	0.000	0.000	0.000
152	B	150	TRP	0	0.000	-0.002	45.574	-0.001	-0.001	0.000	0.000	0.000
153	B	151	ASP	-1	-0.894	-0.942	49.943	0.004	0.004	0.000	0.000	0.000
154	B	152	LYS	1	0.843	0.920	52.566	-0.005	-0.005	0.000	0.000	0.000
155	B	153	THR	0	-0.067	-0.030	54.323	0.000	0.000	0.000	0.000	0.000
156	B	154	ALA	0	0.050	0.034	56.621	0.000	0.000	0.000	0.000	0.000
157	B	155	THR	0	-0.043	-0.024	57.524	0.000	0.000	0.000	0.000	0.000
158	B	156	CYS	0	-0.080	-0.036	60.006	0.000	0.000	0.000	0.000	0.000
159	B	157	VAL	0	0.050	0.023	63.259	-0.001	-0.001	0.000	0.000	0.000
160	B	158	SER	0	-0.035	-0.024	65.288	0.000	0.000	0.000	0.000	0.000
161	B	159	HIS	0	0.043	0.015	67.580	0.000	0.000	0.000	0.000	0.000
162	B	160	ARG	1	0.843	0.920	65.424	0.005	0.005	0.000	0.000	0.000
163	B	161	GLY	0	0.056	0.019	64.266	-0.001	-0.001	0.000	0.000	0.000
164	B	162	LEU	0	-0.045	-0.003	59.215	0.001	0.001	0.000	0.000	0.000
165	B	163	TYR	0	0.002	0.000	60.448	0.000	0.000	0.000	0.000	0.000
166	B	164	TYR	0	0.072	0.041	54.740	0.000	0.000	0.000	0.000	0.000
167	B	165	VAL	0	-0.007	-0.010	60.014	0.000	0.000	0.000	0.000	0.000
168	B	166	LYS	1	0.973	0.987	53.318	0.004	0.004	0.000	0.000	0.000
169	B	167	GLU	-1	-0.833	-0.921	56.451	0.000	0.000	0.000	0.000	0.000
170	B	168	GLY	0	-0.013	-0.004	59.942	0.000	0.000	0.000	0.000	0.000
171	B	169	TYR	0	-0.019	-0.007	61.489	0.000	0.000	0.000	0.000	0.000
172	B	170	ASN	0	-0.032	-0.011	61.661	0.000	0.000	0.000	0.000	0.000
173	B	171	THR	0	-0.018	-0.012	57.458	0.000	0.000	0.000	0.000	0.000
174	B	172	PHE	0	-0.030	-0.027	59.768	0.000	0.000	0.000	0.000	0.000
175	B	173	TYR	0	0.009	0.000	55.806	0.000	0.000	0.000	0.000	0.000
176	B	174	ILE	0	0.001	0.010	56.769	-0.001	-0.001	0.000	0.000	0.000
177	B	175	GLU	-1	-0.805	-0.901	60.040	-0.005	-0.005	0.000	0.000	0.000
178	B	176	PHE	0	0.031	-0.002	62.536	-0.001	-0.001	0.000	0.000	0.000
179	B	177	LYS	1	0.963	0.988	65.458	0.007	0.007	0.000	0.000	0.000
180	B	178	SER	0	0.008	-0.005	62.192	0.000	0.000	0.000	0.000	0.000
181	B	179	GLU	-1	-0.853	-0.878	60.259	-0.010	-0.010	0.000	0.000	0.000
182	B	180	CYS	0	0.029	0.023	63.738	0.000	0.000	0.000	0.000	0.000
183	B	181	GLU	-1	-1.035	-1.011	66.730	-0.009	-0.009	0.000	0.000	0.000
184	B	182	LYS	1	0.852	0.916	58.472	0.011	0.011	0.000	0.000	0.000
185	B	183	TYR	0	-0.031	-0.016	58.898	-0.001	-0.001	0.000	0.000	0.000
186	B	184	GLY	0	0.026	0.029	65.631	0.000	0.000	0.000	0.000	0.000
187	B	185	ASN	0	-0.075	-0.031	68.675	0.000	0.000	0.000	0.000	0.000
188	B	186	THR	0	0.017	-0.025	71.354	0.000	0.000	0.000	0.000	0.000
189	B	187	GLY	0	-0.042	-0.022	72.781	0.000	0.000	0.000	0.000	0.000
190	B	188	THR	0	-0.079	-0.047	73.703	0.000	0.000	0.000	0.000	0.000
191	B	189	TRP	0	-0.003	-0.015	69.182	-0.001	-0.001	0.000	0.000	0.000
192	B	190	GLU	-1	-0.907	-0.937	70.626	-0.004	-0.004	0.000	0.000	0.000
193	B	191	VAL	0	-0.009	-0.010	66.323	0.000	0.000	0.000	0.000	0.000
194	B	192	HIS	0	-0.093	-0.056	67.426	0.000	0.000	0.000	0.000	0.000
195	B	193	PHE	0	0.018	-0.008	62.486	0.000	0.000	0.000	0.000	0.000
196	B	194	NME	0	-0.009	0.015	66.866	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:-1:ACE )