FMO DATABASE

FMODB ID: M3M2Z

Calculation Name: 4YEQ-U-Xray323

Preferred Name: Laminin

Target Type: PROTEIN COMPLEX GROUP

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4YEQ

Chain ID: U

ChEMBL ID: CHEMBL2364187

UniProt ID: P24043

Base Structure: X-ray

Registration Date: 2021-09-07

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:

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. 1.20200129
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	187
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2186046.886066
FMO2-HF: Nuclear repulsion	2109824.48126
FMO2-HF: Total energy	-76222.404806
FMO2-MP2: Total energy	-76445.300869

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(U:4:ACE )

Summations of interaction energy for fragment #1(U:4: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.
0.283	1.584	0.508	-0.279	-1.53	-0.004

Interaction energy analysis for fragmet #1(U:4:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.002

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	U	6	LEU	0	-0.055	-0.007	3.797	0.623	1.798	-0.008	-0.570	-0.597	-0.002
4	U	7	ILE	0	-0.024	0.014	6.412	0.229	0.229	0.000	0.000	0.000	0.000
5	U	8	ARG	1	0.964	0.980	8.530	0.292	0.292	0.000	0.000	0.000	0.000
6	U	9	THR	0	-0.010	0.007	11.363	-0.004	-0.004	0.000	0.000	0.000	0.000
7	U	10	TRP	0	0.014	-0.007	13.623	0.029	0.029	0.000	0.000	0.000	0.000
8	U	11	VAL	0	-0.004	0.021	16.373	-0.011	-0.011	0.000	0.000	0.000	0.000
9	U	12	THR	0	0.041	0.003	18.688	0.010	0.010	0.000	0.000	0.000	0.000
10	U	13	LEU	0	0.011	0.009	22.382	-0.002	-0.002	0.000	0.000	0.000	0.000
11	U	14	LYS	1	0.912	0.982	25.357	0.085	0.085	0.000	0.000	0.000	0.000
12	U	15	ALA	0	0.026	-0.024	26.473	0.006	0.006	0.000	0.000	0.000	0.000
13	U	16	GLU	-1	-0.941	-0.983	29.113	-0.053	-0.053	0.000	0.000	0.000	0.000
14	U	17	GLN	0	0.082	0.052	26.594	0.002	0.002	0.000	0.000	0.000	0.000
15	U	18	THR	0	-0.028	-0.002	30.827	0.001	0.001	0.000	0.000	0.000	0.000
16	U	19	ILE	0	-0.020	-0.012	33.464	0.003	0.003	0.000	0.000	0.000	0.000
17	U	20	LEU	0	0.010	-0.011	29.229	-0.001	-0.001	0.000	0.000	0.000	0.000
18	U	21	PRO	0	-0.029	0.002	32.361	0.002	0.002	0.000	0.000	0.000	0.000
19	U	22	LEU	0	0.029	0.012	34.584	0.001	0.001	0.000	0.000	0.000	0.000
20	U	23	VAL	0	-0.033	-0.032	33.714	0.000	0.000	0.000	0.000	0.000	0.000
21	U	24	ASP	-1	-0.675	-0.830	36.971	0.002	0.002	0.000	0.000	0.000	0.000
22	U	25	GLU	-1	-0.846	-0.910	35.343	0.013	0.013	0.000	0.000	0.000	0.000
23	U	26	ALA	0	-0.072	-0.032	35.276	0.001	0.001	0.000	0.000	0.000	0.000
24	U	27	LEU	0	-0.032	-0.005	31.676	0.000	0.000	0.000	0.000	0.000	0.000
25	U	28	GLN	0	-0.042	-0.010	36.240	0.001	0.001	0.000	0.000	0.000	0.000
26	U	29	HIS	1	0.812	0.899	39.594	-0.001	-0.001	0.000	0.000	0.000	0.000
27	U	30	THR	0	0.017	0.019	36.224	0.000	0.000	0.000	0.000	0.000	0.000
28	U	31	THR	0	-0.051	-0.040	39.005	0.000	0.000	0.000	0.000	0.000	0.000
29	U	32	THR	0	-0.015	-0.039	38.327	0.000	0.000	0.000	0.000	0.000	0.000
30	U	33	LYS	1	0.979	0.998	40.605	0.011	0.011	0.000	0.000	0.000	0.000
31	U	34	GLY	0	0.072	0.039	42.804	0.000	0.000	0.000	0.000	0.000	0.000
32	U	35	ILE	0	-0.084	-0.022	37.285	0.000	0.000	0.000	0.000	0.000	0.000
33	U	36	VAL	0	-0.008	-0.005	40.133	-0.001	-0.001	0.000	0.000	0.000	0.000
34	U	37	PHE	0	-0.003	-0.001	33.740	-0.001	-0.001	0.000	0.000	0.000	0.000
35	U	38	GLN	0	-0.042	-0.035	37.756	0.001	0.001	0.000	0.000	0.000	0.000
36	U	39	HIS	0	-0.040	0.031	33.625	-0.003	-0.003	0.000	0.000	0.000	0.000
37	U	40	PRO	0	-0.012	-0.024	32.649	0.001	0.001	0.000	0.000	0.000	0.000
38	U	41	GLU	-1	-0.852	-0.925	33.660	-0.030	-0.030	0.000	0.000	0.000	0.000
39	U	42	ILE	0	0.004	0.012	32.877	0.000	0.000	0.000	0.000	0.000	0.000
40	U	43	VAL	0	-0.034	-0.018	35.836	0.002	0.002	0.000	0.000	0.000	0.000
41	U	44	ALA	0	0.037	0.029	39.010	0.000	0.000	0.000	0.000	0.000	0.000
42	U	45	HIS	0	-0.013	-0.022	40.601	0.001	0.001	0.000	0.000	0.000	0.000
43	U	46	MET	0	0.063	0.037	41.942	0.001	0.001	0.000	0.000	0.000	0.000
44	U	47	ASP	-1	-0.892	-0.954	46.210	-0.010	-0.010	0.000	0.000	0.000	0.000
45	U	48	LEU	0	-0.081	-0.029	45.453	0.000	0.000	0.000	0.000	0.000	0.000
46	U	49	MET	0	0.022	0.011	42.867	-0.001	-0.001	0.000	0.000	0.000	0.000
47	U	50	ARG	1	0.851	0.942	47.060	0.010	0.010	0.000	0.000	0.000	0.000
48	U	51	GLU	-1	-0.944	-0.971	48.628	-0.009	-0.009	0.000	0.000	0.000	0.000
49	U	52	ASP	-1	-0.860	-0.932	45.127	-0.007	-0.007	0.000	0.000	0.000	0.000
50	U	53	LEU	0	-0.034	-0.031	45.850	0.000	0.000	0.000	0.000	0.000	0.000
51	U	54	HIS	0	0.021	0.012	47.020	0.001	0.001	0.000	0.000	0.000	0.000
52	U	55	LEU	0	-0.103	-0.041	43.092	0.001	0.001	0.000	0.000	0.000	0.000
53	U	56	GLU	-1	-0.960	-0.939	42.272	-0.002	-0.002	0.000	0.000	0.000	0.000
54	U	57	PRO	0	-0.025	-0.040	39.290	0.001	0.001	0.000	0.000	0.000	0.000
55	U	58	PHE	0	0.013	-0.015	38.424	0.000	0.000	0.000	0.000	0.000	0.000
56	U	59	TYR	0	-0.029	-0.026	32.598	0.000	0.000	0.000	0.000	0.000	0.000
57	U	60	TRP	0	0.035	0.000	31.427	-0.002	-0.002	0.000	0.000	0.000	0.000
58	U	61	LYS	1	0.922	0.973	29.104	0.012	0.012	0.000	0.000	0.000	0.000
59	U	62	LEU	0	-0.031	-0.015	24.386	-0.005	-0.005	0.000	0.000	0.000	0.000
60	U	63	PRO	0	0.005	0.005	25.381	0.004	0.004	0.000	0.000	0.000	0.000
61	U	64	GLU	-1	-0.830	-0.929	24.592	-0.044	-0.044	0.000	0.000	0.000	0.000
62	U	65	GLN	0	-0.070	-0.024	20.839	0.006	0.006	0.000	0.000	0.000	0.000
63	U	66	PHE	0	-0.057	-0.051	19.712	-0.011	-0.011	0.000	0.000	0.000	0.000
64	U	67	GLU	-1	-0.906	-0.949	20.163	-0.004	-0.004	0.000	0.000	0.000	0.000
65	U	68	GLY	0	0.033	0.005	19.826	-0.011	-0.011	0.000	0.000	0.000	0.000
66	U	69	LYS	1	0.938	0.956	15.004	-0.052	-0.052	0.000	0.000	0.000	0.000
67	U	70	LYS	1	0.826	0.949	14.605	0.023	0.023	0.000	0.000	0.000	0.000
68	U	71	LEU	0	0.071	0.028	11.693	0.005	0.005	0.000	0.000	0.000	0.000
69	U	72	MET	0	0.011	-0.013	6.599	0.077	0.077	0.000	0.000	0.000	0.000
70	U	73	ALA	0	-0.011	0.003	10.760	-0.023	-0.023	0.000	0.000	0.000	0.000
71	U	74	TYR	0	-0.146	-0.088	12.688	0.005	0.005	0.000	0.000	0.000	0.000
72	U	75	GLY	0	-0.010	0.015	12.605	0.014	0.014	0.000	0.000	0.000	0.000
73	U	76	GLY	0	0.004	-0.017	13.219	0.004	0.004	0.000	0.000	0.000	0.000
74	U	77	LYS	1	0.910	0.945	16.715	-0.013	-0.013	0.000	0.000	0.000	0.000
75	U	78	LEU	0	0.054	0.048	19.094	-0.013	-0.013	0.000	0.000	0.000	0.000
76	U	79	LYS	1	0.897	0.936	21.612	0.065	0.065	0.000	0.000	0.000	0.000
77	U	80	TYR	0	0.007	-0.035	24.034	-0.003	-0.003	0.000	0.000	0.000	0.000
78	U	81	ALA	0	-0.026	-0.006	27.492	0.004	0.004	0.000	0.000	0.000	0.000
79	U	82	ILE	0	0.023	0.006	31.034	-0.001	-0.001	0.000	0.000	0.000	0.000
80	U	83	TYR	0	-0.098	-0.116	34.127	0.001	0.001	0.000	0.000	0.000	0.000
81	U	84	PHE	0	0.024	0.010	37.785	0.000	0.000	0.000	0.000	0.000	0.000
82	U	85	GLU	-1	-0.780	-0.817	40.870	-0.015	-0.015	0.000	0.000	0.000	0.000
83	U	86	ALA	0	0.016	0.014	44.634	0.000	0.000	0.000	0.000	0.000	0.000
84	U	87	ARG	1	0.880	0.974	46.800	0.002	0.002	0.000	0.000	0.000	0.000
85	U	88	GLU	-1	-0.842	-0.896	49.402	0.000	0.000	0.000	0.000	0.000	0.000
86	U	89	GLU	-1	-0.813	-0.913	43.596	-0.005	-0.005	0.000	0.000	0.000	0.000
87	U	90	THR	0	-0.001	-0.002	44.266	0.000	0.000	0.000	0.000	0.000	0.000
88	U	91	GLY	0	0.050	0.023	45.807	-0.001	-0.001	0.000	0.000	0.000	0.000
89	U	92	PHE	0	0.007	0.000	42.897	0.001	0.001	0.000	0.000	0.000	0.000
90	U	93	SER	0	-0.035	-0.034	40.623	0.000	0.000	0.000	0.000	0.000	0.000
91	U	94	THR	0	-0.038	-0.023	39.424	0.000	0.000	0.000	0.000	0.000	0.000
92	U	95	TYR	0	-0.015	-0.018	39.633	0.002	0.002	0.000	0.000	0.000	0.000
93	U	96	ASN	0	0.038	0.026	37.738	0.003	0.003	0.000	0.000	0.000	0.000
94	U	97	PRO	0	0.013	0.031	32.511	-0.001	-0.001	0.000	0.000	0.000	0.000
95	U	98	GLN	0	0.000	0.008	30.393	-0.001	-0.001	0.000	0.000	0.000	0.000
96	U	99	VAL	0	0.018	-0.006	26.163	-0.004	-0.004	0.000	0.000	0.000	0.000
97	U	100	ILE	0	-0.016	-0.006	28.904	0.006	0.006	0.000	0.000	0.000	0.000
98	U	101	ILE	0	0.006	-0.004	22.706	-0.005	-0.005	0.000	0.000	0.000	0.000
99	U	102	ARG	1	0.919	0.970	26.220	-0.025	-0.025	0.000	0.000	0.000	0.000
100	U	103	GLY	0	0.090	0.038	23.260	-0.007	-0.007	0.000	0.000	0.000	0.000
101	U	104	GLY	0	0.054	0.046	22.689	0.006	0.006	0.000	0.000	0.000	0.000
102	U	105	THR	0	0.030	0.007	22.132	-0.006	-0.006	0.000	0.000	0.000	0.000
103	U	106	PRO	0	0.066	0.014	24.591	0.002	0.002	0.000	0.000	0.000	0.000
104	U	107	THR	0	-0.027	-0.028	26.879	-0.003	-0.003	0.000	0.000	0.000	0.000
105	U	108	HIS	0	-0.063	-0.021	24.613	-0.001	-0.001	0.000	0.000	0.000	0.000
106	U	109	ALA	0	-0.071	-0.008	25.810	0.001	0.001	0.000	0.000	0.000	0.000
107	U	110	ARG	1	0.946	0.982	26.843	-0.073	-0.073	0.000	0.000	0.000	0.000
108	U	111	ILE	0	0.000	-0.004	27.259	-0.001	-0.001	0.000	0.000	0.000	0.000
109	U	112	ILE	0	-0.010	0.000	23.421	0.002	0.002	0.000	0.000	0.000	0.000
110	U	113	VAL	0	0.019	0.010	27.994	-0.006	-0.006	0.000	0.000	0.000	0.000
111	U	114	ARG	1	0.943	0.990	25.951	-0.022	-0.022	0.000	0.000	0.000	0.000
112	U	115	HIS	0	0.052	0.023	28.921	-0.006	-0.006	0.000	0.000	0.000	0.000
113	U	116	MET	0	-0.021	-0.041	29.696	0.001	0.001	0.000	0.000	0.000	0.000
114	U	117	ALA	0	-0.004	0.008	32.977	0.000	0.000	0.000	0.000	0.000	0.000
115	U	118	ALA	0	-0.005	-0.002	35.542	-0.002	-0.002	0.000	0.000	0.000	0.000
116	U	119	PRO	0	-0.016	-0.002	35.196	0.000	0.000	0.000	0.000	0.000	0.000
117	U	120	LEU	0	0.036	0.016	37.657	0.001	0.001	0.000	0.000	0.000	0.000
118	U	121	ILE	0	-0.020	-0.014	40.562	-0.002	-0.002	0.000	0.000	0.000	0.000
119	U	122	GLY	0	-0.045	-0.007	42.840	0.000	0.000	0.000	0.000	0.000	0.000
120	U	123	GLN	0	-0.017	-0.013	38.625	-0.001	-0.001	0.000	0.000	0.000	0.000
121	U	124	LEU	0	-0.011	-0.003	33.853	0.001	0.001	0.000	0.000	0.000	0.000
122	U	125	THR	0	-0.032	-0.012	34.584	0.000	0.000	0.000	0.000	0.000	0.000
123	U	126	ARG	1	0.795	0.842	28.890	0.039	0.039	0.000	0.000	0.000	0.000
124	U	127	HIS	0	0.036	0.059	28.117	0.004	0.004	0.000	0.000	0.000	0.000
125	U	128	GLU	-1	-0.891	-0.966	23.270	-0.037	-0.037	0.000	0.000	0.000	0.000
126	U	129	ILE	0	-0.027	-0.016	23.617	0.007	0.007	0.000	0.000	0.000	0.000
127	U	130	GLU	-1	-0.951	-0.978	19.002	0.053	0.053	0.000	0.000	0.000	0.000
128	U	131	MET	0	-0.013	0.022	17.038	0.006	0.006	0.000	0.000	0.000	0.000
129	U	132	THR	0	0.034	-0.014	16.762	0.019	0.019	0.000	0.000	0.000	0.000
130	U	133	GLU	-1	-0.777	-0.899	19.265	0.136	0.136	0.000	0.000	0.000	0.000
131	U	134	LYS	1	0.874	0.961	19.370	-0.131	-0.131	0.000	0.000	0.000	0.000
132	U	135	GLU	-1	-0.887	-0.952	23.905	0.036	0.036	0.000	0.000	0.000	0.000
133	U	136	TRP	0	-0.102	-0.029	22.546	-0.009	-0.009	0.000	0.000	0.000	0.000
134	U	137	LYS	1	0.867	0.916	26.490	-0.033	-0.033	0.000	0.000	0.000	0.000
135	U	138	TYR	0	-0.028	-0.064	27.119	0.000	0.000	0.000	0.000	0.000	0.000
136	U	139	TYR	0	-0.092	-0.075	30.835	-0.002	-0.002	0.000	0.000	0.000	0.000
137	U	140	GLY	0	0.016	0.011	32.879	0.001	0.001	0.000	0.000	0.000	0.000
138	U	141	ASP	-1	-0.953	-0.969	34.381	0.041	0.041	0.000	0.000	0.000	0.000
139	U	142	ASP	-1	-0.803	-0.894	36.041	0.021	0.021	0.000	0.000	0.000	0.000
140	U	143	PRO	0	0.040	0.005	35.569	0.003	0.003	0.000	0.000	0.000	0.000
141	U	144	ARG	1	0.811	0.885	36.085	-0.019	-0.019	0.000	0.000	0.000	0.000
142	U	145	VAL	0	-0.031	0.011	34.559	0.001	0.001	0.000	0.000	0.000	0.000
143	U	146	HIS	0	0.000	-0.015	34.279	0.002	0.002	0.000	0.000	0.000	0.000
144	U	147	ARG	1	0.942	0.990	31.102	-0.049	-0.049	0.000	0.000	0.000	0.000
145	U	148	THR	0	0.008	0.001	26.629	-0.003	-0.003	0.000	0.000	0.000	0.000
146	U	149	VAL	0	-0.018	-0.004	23.987	0.003	0.003	0.000	0.000	0.000	0.000
147	U	150	THR	0	0.039	0.026	24.480	0.010	0.010	0.000	0.000	0.000	0.000
148	U	151	ARG	1	0.971	0.966	16.821	-0.220	-0.220	0.000	0.000	0.000	0.000
149	U	152	GLU	-1	-0.966	-0.987	19.670	0.154	0.154	0.000	0.000	0.000	0.000
150	U	153	ASP	-1	-0.753	-0.829	20.770	0.089	0.089	0.000	0.000	0.000	0.000
151	U	154	PHE	0	-0.017	-0.001	18.073	-0.005	-0.005	0.000	0.000	0.000	0.000
152	U	155	LEU	0	-0.041	-0.027	14.515	-0.002	-0.002	0.000	0.000	0.000	0.000
153	U	156	ASP	-1	-0.887	-0.939	17.729	0.138	0.138	0.000	0.000	0.000	0.000
154	U	157	ILE	0	-0.081	-0.037	20.150	-0.013	-0.013	0.000	0.000	0.000	0.000
155	U	158	LEU	0	-0.027	-0.023	15.702	-0.011	-0.011	0.000	0.000	0.000	0.000
156	U	159	TYR	0	-0.072	-0.024	15.303	-0.006	-0.006	0.000	0.000	0.000	0.000
157	U	160	ASP	-1	-0.941	-1.001	17.359	0.026	0.026	0.000	0.000	0.000	0.000
158	U	161	ILE	0	-0.028	0.024	18.963	-0.001	-0.001	0.000	0.000	0.000	0.000
159	U	162	HIS	0	0.007	0.000	21.742	-0.009	-0.009	0.000	0.000	0.000	0.000
160	U	163	TYR	0	0.025	-0.008	25.312	-0.006	-0.006	0.000	0.000	0.000	0.000
161	U	164	ILE	0	0.004	0.012	21.533	0.006	0.006	0.000	0.000	0.000	0.000
162	U	165	LEU	0	-0.011	-0.003	26.135	-0.006	-0.006	0.000	0.000	0.000	0.000
163	U	166	ILE	0	-0.002	-0.006	26.797	0.003	0.003	0.000	0.000	0.000	0.000
164	U	167	LYS	1	0.869	0.968	30.696	-0.004	-0.004	0.000	0.000	0.000	0.000
165	U	168	ALA	0	0.009	0.014	34.229	-0.003	-0.003	0.000	0.000	0.000	0.000
166	U	169	THR	0	0.037	0.017	36.713	-0.001	-0.001	0.000	0.000	0.000	0.000
167	U	170	TYR	0	-0.047	-0.061	34.565	0.002	0.002	0.000	0.000	0.000	0.000
168	U	171	GLY	0	0.002	0.004	41.006	0.000	0.000	0.000	0.000	0.000	0.000
169	U	172	ASN	0	-0.049	-0.047	44.192	0.001	0.001	0.000	0.000	0.000	0.000
170	U	173	PHE	0	0.009	-0.007	47.524	-0.001	-0.001	0.000	0.000	0.000	0.000
171	U	174	MET	0	0.020	0.039	41.365	-0.001	-0.001	0.000	0.000	0.000	0.000
172	U	175	ARG	1	0.943	0.965	46.003	0.012	0.012	0.000	0.000	0.000	0.000
173	U	176	GLN	0	-0.035	-0.036	42.897	-0.002	-0.002	0.000	0.000	0.000	0.000
174	U	177	SER	0	-0.003	-0.014	38.068	0.000	0.000	0.000	0.000	0.000	0.000
175	U	178	ARG	1	0.889	0.931	36.898	0.023	0.023	0.000	0.000	0.000	0.000
176	U	179	ILE	0	0.009	0.026	29.760	0.001	0.001	0.000	0.000	0.000	0.000
177	U	180	SER	0	0.007	-0.010	31.007	-0.004	-0.004	0.000	0.000	0.000	0.000
178	U	181	GLU	-1	-0.801	-0.858	27.506	-0.048	-0.048	0.000	0.000	0.000	0.000
179	U	182	ILE	0	0.015	0.022	24.659	0.000	0.000	0.000	0.000	0.000	0.000
180	U	183	SER	0	-0.036	-0.031	20.862	-0.011	-0.011	0.000	0.000	0.000	0.000
181	U	184	MET	0	-0.022	-0.006	17.606	0.016	0.016	0.000	0.000	0.000	0.000
182	U	185	GLU	-1	-0.931	-0.956	14.408	-0.112	-0.112	0.000	0.000	0.000	0.000
183	U	186	VAL	0	-0.016	-0.006	12.074	0.028	0.028	0.000	0.000	0.000	0.000
184	U	187	ALA	0	-0.041	-0.034	7.137	0.003	0.003	0.000	0.000	0.000	0.000
185	U	188	GLU	-1	-0.801	-0.890	7.362	-0.965	-0.965	0.000	0.000	0.000	0.000
186	U	189	GLN	0	-0.130	-0.100	2.916	0.249	0.252	0.516	0.309	-0.828	-0.002
187	U	190	NME	0	0.024	0.031	4.782	-0.209	-0.086	0.000	-0.018	-0.105	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(U:4:ACE )