FMO DATABASE

FMODB ID: K35L3

Calculation Name: 2W1T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2W1T

Chain ID: A

ChEMBL ID:

UniProt ID: P37554

Base Structure: X-ray

Registration Date: 2023-06-20

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	175
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1708523.40081
FMO2-HF: Nuclear repulsion	1640258.690417
FMO2-HF: Total energy	-68264.710392
FMO2-MP2: Total energy	-68462.77682

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:3:ALA)

Summations of interaction energy for fragment #1(A:3:ALA)

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.
-0.489	1.83	0.133	-1.102	-1.351	0.005

Interaction energy analysis for fragmet #1(A:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.006

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	5	GLY	0	0.021	0.014	2.857	-1.802	0.358	0.131	-1.066	-1.226	0.005
4	A	6	ILE	0	-0.042	-0.011	4.103	0.056	0.215	0.002	-0.036	-0.125	0.000
5	A	7	VAL	0	0.020	0.008	7.324	0.193	0.193	0.000	0.000	0.000	0.000
6	A	8	ARG	1	0.893	0.951	9.720	-0.158	-0.158	0.000	0.000	0.000	0.000
7	A	9	ARG	1	0.962	0.976	12.722	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	10	ILE	0	-0.003	0.015	15.754	0.012	0.012	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.858	-0.931	17.593	0.112	0.112	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.897	-0.951	21.142	0.086	0.086	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.013	-0.019	24.539	0.002	0.002	0.000	0.000	0.000	0.000
12	A	14	GLY	0	-0.020	-0.007	20.783	0.008	0.008	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.912	0.960	19.503	-0.095	-0.095	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.018	0.014	13.108	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	17	VAL	0	-0.031	-0.013	14.890	0.009	0.009	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.075	0.030	11.667	0.017	0.017	0.000	0.000	0.000	0.000
17	A	19	PRO	0	-0.009	0.001	9.653	-0.061	-0.061	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.985	0.974	12.754	-0.054	-0.054	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.863	-0.937	10.966	0.125	0.125	0.000	0.000	0.000	0.000
20	A	22	ILE	0	0.047	0.016	7.574	0.012	0.012	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.929	0.959	11.439	-0.245	-0.245	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.890	0.964	14.776	-0.235	-0.235	0.000	0.000	0.000	0.000
23	A	25	THR	0	-0.009	-0.003	10.523	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	26	LEU	0	0.002	0.009	11.118	0.040	0.040	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.835	0.904	14.928	-0.230	-0.230	0.000	0.000	0.000	0.000
26	A	28	ILE	0	-0.006	0.011	14.421	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	29	ARG	1	0.684	0.820	18.513	-0.201	-0.201	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.958	-0.990	21.654	0.136	0.136	0.000	0.000	0.000	0.000
29	A	31	GLY	0	0.019	0.011	23.310	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.791	-0.897	20.955	0.234	0.234	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.008	0.019	21.798	0.012	0.012	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.033	-0.035	15.825	0.031	0.031	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.823	-0.907	19.019	0.245	0.245	0.000	0.000	0.000	0.000
34	A	36	ILE	0	-0.036	-0.032	16.742	0.052	0.052	0.000	0.000	0.000	0.000
35	A	37	PHE	0	-0.012	-0.003	16.338	-0.033	-0.033	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.013	-0.008	15.951	0.032	0.032	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.851	-0.914	13.237	0.334	0.334	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.897	0.934	15.605	-0.193	-0.193	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.944	-0.984	12.222	0.098	0.098	0.000	0.000	0.000	0.000
40	A	42	GLY	0	-0.060	-0.021	14.519	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.944	-0.963	9.773	0.574	0.574	0.000	0.000	0.000	0.000
42	A	44	VAL	0	-0.032	-0.013	11.779	-0.056	-0.056	0.000	0.000	0.000	0.000
43	A	45	ILE	0	-0.025	-0.008	11.088	0.140	0.140	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.022	-0.014	12.229	-0.098	-0.098	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.866	0.933	13.151	-0.221	-0.221	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.779	0.875	15.735	-0.333	-0.333	0.000	0.000	0.000	0.000
47	A	49	TYR	0	-0.086	-0.054	18.502	0.002	0.002	0.000	0.000	0.000	0.000
48	A	50	SER	0	-0.034	-0.055	21.826	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	51	PRO	0	0.073	0.031	24.470	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	52	ILE	0	0.045	0.002	27.892	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.042	-0.022	25.066	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.879	-0.903	25.001	0.186	0.186	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.018	-0.017	27.498	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	56	GLY	0	-0.034	-0.026	29.646	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.909	-0.953	30.692	0.096	0.096	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.017	-0.009	34.344	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	59	ALA	0	0.002	0.010	33.029	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.830	0.905	34.478	-0.077	-0.077	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.855	-0.937	36.086	0.070	0.070	0.000	0.000	0.000	0.000
60	A	62	TYR	0	-0.053	-0.032	38.531	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	63	ALA	0	-0.014	-0.022	37.299	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.775	-0.870	39.378	0.062	0.062	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.032	0.030	41.595	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.036	-0.025	40.796	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	67	TYR	0	-0.028	-0.006	42.704	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.904	-0.951	44.612	0.046	0.046	0.000	0.000	0.000	0.000
67	A	69	SER	0	-0.126	-0.053	47.265	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.067	-0.049	45.769	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.005	0.021	47.373	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	72	HIS	0	-0.040	-0.025	44.646	0.000	0.000	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.039	-0.011	39.865	0.002	0.002	0.000	0.000	0.000	0.000
72	A	74	VAL	0	0.006	-0.006	38.530	0.000	0.000	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.059	-0.029	33.703	0.003	0.003	0.000	0.000	0.000	0.000
74	A	76	ILE	0	0.019	0.020	32.594	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	77	CYS	0	-0.061	-0.012	29.051	0.001	0.001	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.681	-0.782	24.781	0.189	0.189	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.866	0.903	24.600	-0.149	-0.149	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.829	-0.910	21.600	0.247	0.247	0.000	0.000	0.000	0.000
79	A	81	VAL	0	0.005	0.008	22.960	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	82	TYR	0	-0.027	-0.041	25.799	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	83	ILE	0	-0.004	-0.007	26.925	0.005	0.005	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.006	0.010	29.388	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	85	VAL	0	-0.044	-0.022	32.659	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	86	SER	0	0.012	-0.003	35.397	0.000	0.000	0.000	0.000	0.000	0.000
85	A	87	GLY	0	0.068	0.051	39.146	0.000	0.000	0.000	0.000	0.000	0.000
86	A	88	SER	0	-0.033	-0.028	37.842	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.076	-0.067	36.136	0.002	0.002	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.994	0.964	32.990	-0.071	-0.071	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.864	0.926	31.367	-0.049	-0.049	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.804	-0.867	30.944	0.063	0.063	0.000	0.000	0.000	0.000
91	A	93	TYR	0	0.003	-0.026	31.010	0.002	0.002	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.022	-0.005	28.670	0.007	0.007	0.000	0.000	0.000	0.000
93	A	95	ASN	0	-0.027	-0.022	24.262	0.006	0.006	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.826	0.940	24.448	-0.077	-0.077	0.000	0.000	0.000	0.000
95	A	97	SER	0	0.000	-0.008	22.794	0.001	0.001	0.000	0.000	0.000	0.000
96	A	98	ILE	0	0.028	0.024	25.311	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	99	SER	0	-0.023	-0.031	27.385	0.005	0.005	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.868	-0.949	28.216	0.085	0.085	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.055	-0.012	30.161	0.002	0.002	0.000	0.000	0.000	0.000
100	A	102	LEU	0	0.064	0.028	30.845	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.776	-0.857	25.631	0.153	0.153	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.961	0.983	30.056	-0.069	-0.069	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.011	-0.006	32.861	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	106	MET	0	-0.028	-0.007	29.065	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.858	-0.912	29.771	0.115	0.115	0.000	0.000	0.000	0.000
106	A	108	GLN	0	-0.085	-0.062	32.638	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.838	0.931	31.537	-0.101	-0.101	0.000	0.000	0.000	0.000
108	A	110	SER	0	-0.047	-0.015	36.762	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.067	-0.049	39.584	0.001	0.001	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.010	0.002	39.867	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.034	-0.016	42.490	0.001	0.001	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.915	-0.926	42.465	0.044	0.044	0.000	0.000	0.000	0.000
113	A	115	SER	0	-0.035	-0.041	45.265	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.876	-0.941	47.559	0.030	0.030	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.042	-0.012	45.165	0.002	0.002	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.818	0.915	43.945	-0.031	-0.031	0.000	0.000	0.000	0.000
117	A	119	SER	0	-0.047	-0.023	39.756	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	120	VAL	0	0.012	0.020	37.181	0.001	0.001	0.000	0.000	0.000	0.000
119	A	121	GLN	0	0.046	0.011	31.742	0.006	0.006	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.013	0.029	33.593	0.004	0.004	0.000	0.000	0.000	0.000
121	A	123	VAL	0	0.033	0.017	28.222	0.009	0.009	0.000	0.000	0.000	0.000
122	A	124	ASN	0	-0.043	-0.036	24.713	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	125	GLY	0	-0.017	0.002	27.866	0.001	0.001	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.072	-0.032	29.793	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.860	-0.910	32.576	0.051	0.051	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.814	-0.904	35.316	0.062	0.062	0.000	0.000	0.000	0.000
127	A	129	ASP	-1	-0.830	-0.906	38.534	0.033	0.033	0.000	0.000	0.000	0.000
128	A	130	MET	0	-0.030	-0.032	38.976	0.002	0.002	0.000	0.000	0.000	0.000
129	A	131	ASN	0	-0.054	-0.010	43.324	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	132	SER	0	0.033	0.021	45.320	0.000	0.000	0.000	0.000	0.000	0.000
131	A	133	TYR	0	0.007	-0.020	38.846	0.003	0.003	0.000	0.000	0.000	0.000
132	A	134	THR	0	-0.048	-0.041	42.030	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	135	VAL	0	0.027	0.003	36.100	0.003	0.003	0.000	0.000	0.000	0.000
134	A	136	GLY	0	0.044	0.015	38.609	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	137	PRO	0	-0.023	-0.007	34.983	0.005	0.005	0.000	0.000	0.000	0.000
136	A	138	ILE	0	-0.016	0.007	33.130	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.052	-0.024	33.244	0.008	0.008	0.000	0.000	0.000	0.000
138	A	140	ALA	0	0.037	0.034	32.551	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	141	ASN	0	-0.024	-0.013	32.392	0.002	0.002	0.000	0.000	0.000	0.000
140	A	142	GLY	0	-0.040	-0.015	33.309	0.002	0.002	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.858	-0.946	28.143	0.140	0.140	0.000	0.000	0.000	0.000
142	A	144	PRO	0	-0.071	-0.027	30.629	0.000	0.000	0.000	0.000	0.000	0.000
143	A	145	ILE	0	0.018	0.012	27.950	0.011	0.011	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.021	-0.018	28.983	0.009	0.009	0.000	0.000	0.000	0.000
145	A	147	ALA	0	-0.039	-0.023	30.760	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	148	VAL	0	0.017	0.019	33.875	0.003	0.003	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.014	-0.012	35.155	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	150	ILE	0	0.013	0.028	37.975	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	PHE	0	0.033	-0.012	37.448	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	152	SER	0	0.087	0.040	42.249	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.808	0.879	39.054	-0.051	-0.051	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.939	-0.969	45.238	0.035	0.035	0.000	0.000	0.000	0.000
153	A	155	GLN	0	-0.035	-0.010	48.367	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	156	THR	0	-0.026	-0.003	48.564	0.001	0.001	0.000	0.000	0.000	0.000
155	A	157	MET	0	-0.033	0.015	45.149	0.001	0.001	0.000	0.000	0.000	0.000
156	A	158	GLY	0	0.056	0.006	48.680	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.790	-0.896	49.389	0.045	0.045	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.021	0.013	49.896	0.002	0.002	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.726	-0.868	45.932	0.044	0.044	0.000	0.000	0.000	0.000
160	A	162	HIS	1	0.811	0.885	44.651	-0.047	-0.047	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.786	0.870	45.562	-0.044	-0.044	0.000	0.000	0.000	0.000
162	A	164	ALA	0	0.011	0.021	45.730	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.017	0.011	40.806	0.003	0.003	0.000	0.000	0.000	0.000
164	A	166	GLU	-1	-0.787	-0.863	41.312	0.057	0.057	0.000	0.000	0.000	0.000
165	A	167	THR	0	-0.070	-0.041	42.777	0.001	0.001	0.000	0.000	0.000	0.000
166	A	168	ALA	0	-0.017	0.002	40.166	0.002	0.002	0.000	0.000	0.000	0.000
167	A	169	ALA	0	0.015	0.001	38.010	0.004	0.004	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.017	0.009	38.371	0.004	0.004	0.000	0.000	0.000	0.000
169	A	171	PHE	0	-0.032	-0.020	39.925	0.001	0.001	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.037	0.001	35.676	0.002	0.002	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.012	0.003	35.395	0.005	0.005	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.903	0.957	35.963	-0.065	-0.065	0.000	0.000	0.000	0.000
173	A	175	GLN	0	-0.091	-0.039	35.730	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	MET	0	-0.071	-0.005	30.195	0.002	0.002	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.901	-0.957	33.292	0.090	0.090	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ALA)