FMO DATABASE

FMODB ID: V5V51

Calculation Name: 5CY1-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CY1

Chain ID: B

ChEMBL ID:

UniProt ID: P0ADI2

Base Structure: X-ray

Registration Date: 2023-06-22

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	185
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1607999.650025
FMO2-HF: Nuclear repulsion	1535779.982942
FMO2-HF: Total energy	-72219.667082
FMO2-MP2: Total energy	-72430.455162

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:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-17.744	-9.864	1.595	-4.177	-5.295	-0.026

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.001

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	B	3	ILE	0	0.023	0.004	3.806	-1.203	0.710	-0.015	-0.853	-1.044	0.005
4	B	4	PHE	0	-0.016	-0.014	6.423	0.048	0.048	0.000	0.000	0.000	0.000
5	B	5	GLY	0	0.034	0.028	9.480	0.135	0.135	0.000	0.000	0.000	0.000
6	B	6	TYR	0	-0.089	-0.060	12.833	-0.040	-0.040	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.006	0.002	16.101	0.026	0.026	0.000	0.000	0.000	0.000
8	B	8	ARG	1	0.951	0.989	19.739	0.002	0.002	0.000	0.000	0.000	0.000
9	B	9	VAL	0	-0.026	-0.011	22.929	0.009	0.009	0.000	0.000	0.000	0.000
10	B	10	SER	0	-0.002	0.001	26.611	-0.007	-0.007	0.000	0.000	0.000	0.000
11	B	11	THR	0	0.042	0.002	29.950	-0.001	-0.001	0.000	0.000	0.000	0.000
12	B	12	SER	0	-0.008	-0.005	30.814	0.003	0.003	0.000	0.000	0.000	0.000
13	B	13	GLN	0	0.062	0.012	26.200	-0.006	-0.006	0.000	0.000	0.000	0.000
14	B	14	GLN	0	0.022	0.016	27.707	0.005	0.005	0.000	0.000	0.000	0.000
15	B	15	SER	0	-0.013	-0.014	27.229	0.005	0.005	0.000	0.000	0.000	0.000
16	B	16	LEU	0	0.018	0.004	22.554	0.006	0.006	0.000	0.000	0.000	0.000
17	B	17	ASP	-1	-0.798	-0.902	22.968	0.062	0.062	0.000	0.000	0.000	0.000
18	B	18	ILE	0	-0.043	-0.016	23.132	0.012	0.012	0.000	0.000	0.000	0.000
19	B	19	GLN	0	-0.024	-0.018	20.142	0.012	0.012	0.000	0.000	0.000	0.000
20	B	20	ILE	0	0.032	0.020	18.689	0.020	0.020	0.000	0.000	0.000	0.000
21	B	21	ARG	1	0.922	0.959	18.259	-0.101	-0.101	0.000	0.000	0.000	0.000
22	B	22	ALA	0	0.018	0.006	18.807	0.013	0.013	0.000	0.000	0.000	0.000
23	B	23	LEU	0	-0.025	-0.012	13.943	0.029	0.029	0.000	0.000	0.000	0.000
24	B	24	LYS	1	0.897	0.945	13.827	-0.088	-0.088	0.000	0.000	0.000	0.000
25	B	25	ASP	-1	-0.913	-0.946	15.251	0.192	0.192	0.000	0.000	0.000	0.000
26	B	26	ALA	0	-0.051	-0.013	12.507	0.019	0.019	0.000	0.000	0.000	0.000
27	B	27	GLY	0	-0.009	0.007	10.880	0.085	0.085	0.000	0.000	0.000	0.000
28	B	28	VAL	0	-0.025	0.000	9.557	0.020	0.020	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.958	0.963	8.922	-0.384	-0.384	0.000	0.000	0.000	0.000
30	B	30	ALA	0	0.040	-0.002	12.774	-0.023	-0.023	0.000	0.000	0.000	0.000
31	B	31	ASN	0	-0.006	-0.006	13.458	-0.008	-0.008	0.000	0.000	0.000	0.000
32	B	32	ARG	1	0.850	0.949	6.734	-0.104	-0.104	0.000	0.000	0.000	0.000
33	B	33	ILE	0	-0.002	0.004	12.479	-0.022	-0.022	0.000	0.000	0.000	0.000
34	B	34	PHE	0	0.020	0.022	12.511	-0.010	-0.010	0.000	0.000	0.000	0.000
35	B	35	THR	0	-0.023	-0.024	17.249	0.014	0.014	0.000	0.000	0.000	0.000
36	B	36	ASP	-1	-0.751	-0.847	20.628	-0.060	-0.060	0.000	0.000	0.000	0.000
37	B	37	LYS	1	0.908	0.941	23.517	0.005	0.005	0.000	0.000	0.000	0.000
38	B	38	ALA	0	0.023	0.028	27.180	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	39	SER	0	0.001	-0.040	30.315	0.001	0.001	0.000	0.000	0.000	0.000
40	B	40	GLY	0	-0.014	-0.011	33.496	0.000	0.000	0.000	0.000	0.000	0.000
41	B	41	SER	0	-0.033	-0.026	34.720	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	42	SER	0	-0.077	-0.034	30.059	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	43	THR	0	0.007	-0.018	29.914	-0.003	-0.003	0.000	0.000	0.000	0.000
44	B	44	ASP	-1	-0.848	-0.859	27.377	-0.037	-0.037	0.000	0.000	0.000	0.000
45	B	45	ARG	1	0.838	0.896	22.600	0.083	0.083	0.000	0.000	0.000	0.000
46	B	46	GLU	-1	-0.876	-0.937	21.819	-0.057	-0.057	0.000	0.000	0.000	0.000
47	B	47	GLY	0	0.008	0.005	19.637	-0.011	-0.011	0.000	0.000	0.000	0.000
48	B	48	LEU	0	-0.035	-0.027	16.926	-0.015	-0.015	0.000	0.000	0.000	0.000
49	B	49	ASP	-1	-0.859	-0.934	17.396	-0.159	-0.159	0.000	0.000	0.000	0.000
50	B	50	LEU	0	-0.028	-0.021	16.677	-0.026	-0.026	0.000	0.000	0.000	0.000
51	B	51	LEU	0	-0.066	-0.024	11.405	-0.024	-0.024	0.000	0.000	0.000	0.000
52	B	52	ARG	1	0.774	0.840	12.731	0.112	0.112	0.000	0.000	0.000	0.000
53	B	53	MET	0	-0.039	-0.003	13.880	-0.050	-0.050	0.000	0.000	0.000	0.000
54	B	54	LYS	1	0.874	0.938	10.562	0.145	0.145	0.000	0.000	0.000	0.000
55	B	55	VAL	0	-0.053	-0.006	8.285	-0.078	-0.078	0.000	0.000	0.000	0.000
56	B	56	GLU	-1	-0.775	-0.861	6.060	-0.541	-0.541	0.000	0.000	0.000	0.000
57	B	57	GLU	-1	-0.911	-0.959	6.686	-1.554	-1.554	0.000	0.000	0.000	0.000
58	B	58	GLY	0	-0.020	-0.005	3.758	-0.776	-0.553	0.006	-0.044	-0.185	0.000
59	B	59	ASP	-1	-0.832	-0.923	2.836	-11.140	-6.165	1.275	-3.072	-3.177	-0.031
60	B	60	VAL	0	0.009	0.000	3.442	-0.292	0.411	0.331	-0.192	-0.841	0.000
61	B	61	ILE	0	-0.049	-0.027	6.201	-0.119	-0.146	-0.001	-0.003	0.031	0.000
62	B	62	LEU	0	-0.006	-0.005	8.720	0.050	0.050	0.000	0.000	0.000	0.000
63	B	63	VAL	0	0.008	-0.003	11.674	-0.076	-0.076	0.000	0.000	0.000	0.000
64	B	64	LYS	1	0.912	0.981	15.344	-0.081	-0.081	0.000	0.000	0.000	0.000
65	B	65	LYS	1	0.970	0.991	18.225	-0.062	-0.062	0.000	0.000	0.000	0.000
66	B	66	LEU	0	0.068	0.030	18.649	-0.011	-0.011	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.852	-0.915	20.647	0.018	0.018	0.000	0.000	0.000	0.000
68	B	68	ARG	1	0.759	0.880	20.350	-0.038	-0.038	0.000	0.000	0.000	0.000
69	B	69	LEU	0	0.012	0.015	17.088	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	70	GLY	0	0.028	0.007	20.468	-0.012	-0.012	0.000	0.000	0.000	0.000
71	B	71	ARG	1	0.819	0.910	23.247	0.079	0.079	0.000	0.000	0.000	0.000
72	B	72	ASP	-1	-0.834	-0.925	26.223	-0.053	-0.053	0.000	0.000	0.000	0.000
73	B	73	THR	0	0.039	0.005	25.206	-0.002	-0.002	0.000	0.000	0.000	0.000
74	B	74	ALA	0	0.027	0.016	24.408	-0.009	-0.009	0.000	0.000	0.000	0.000
75	B	75	ASP	-1	-0.807	-0.880	24.191	-0.096	-0.096	0.000	0.000	0.000	0.000
76	B	76	MET	0	0.014	0.012	20.247	-0.010	-0.010	0.000	0.000	0.000	0.000
77	B	77	ILE	0	-0.007	-0.010	19.704	-0.016	-0.016	0.000	0.000	0.000	0.000
78	B	78	GLN	0	-0.060	-0.023	19.705	-0.016	-0.016	0.000	0.000	0.000	0.000
79	B	79	LEU	0	0.007	0.002	17.987	-0.023	-0.023	0.000	0.000	0.000	0.000
80	B	80	ILE	0	0.004	-0.001	14.631	-0.034	-0.034	0.000	0.000	0.000	0.000
81	B	81	LYS	1	0.901	0.948	14.857	0.142	0.142	0.000	0.000	0.000	0.000
82	B	82	GLU	-1	-0.811	-0.867	16.151	-0.262	-0.262	0.000	0.000	0.000	0.000
83	B	83	PHE	0	-0.015	-0.015	11.819	-0.018	-0.018	0.000	0.000	0.000	0.000
84	B	84	ASP	-1	-0.849	-0.934	11.447	-0.558	-0.558	0.000	0.000	0.000	0.000
85	B	85	ALA	0	-0.060	-0.023	12.411	-0.064	-0.064	0.000	0.000	0.000	0.000
86	B	86	GLN	0	-0.085	-0.042	11.670	-0.045	-0.045	0.000	0.000	0.000	0.000
87	B	87	GLY	0	0.063	0.034	8.990	-0.171	-0.171	0.000	0.000	0.000	0.000
88	B	88	VAL	0	-0.089	-0.031	7.192	-0.285	-0.285	0.000	0.000	0.000	0.000
89	B	89	ALA	0	0.017	0.019	6.305	0.177	0.177	0.000	0.000	0.000	0.000
90	B	90	VAL	0	-0.029	-0.026	8.170	0.167	0.167	0.000	0.000	0.000	0.000
91	B	91	ARG	1	0.846	0.876	5.172	-1.918	-1.825	-0.001	-0.013	-0.079	0.000
92	B	92	PHE	0	-0.013	-0.015	11.412	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	93	ILE	0	-0.001	-0.020	13.998	0.012	0.012	0.000	0.000	0.000	0.000
94	B	94	ASP	-1	-0.876	-0.962	15.869	0.125	0.125	0.000	0.000	0.000	0.000
95	B	95	ASP	-1	-0.901	-0.967	18.699	0.070	0.070	0.000	0.000	0.000	0.000
96	B	96	GLY	0	0.002	0.022	16.395	-0.011	-0.011	0.000	0.000	0.000	0.000
97	B	97	ILE	0	-0.039	-0.014	15.357	-0.019	-0.019	0.000	0.000	0.000	0.000
98	B	98	SER	0	-0.005	-0.013	10.281	0.101	0.101	0.000	0.000	0.000	0.000
99	B	99	THR	0	-0.010	-0.007	10.836	-0.062	-0.062	0.000	0.000	0.000	0.000
100	B	100	ASP	-1	-0.758	-0.847	5.791	0.595	0.595	0.000	0.000	0.000	0.000
101	B	101	GLY	0	-0.039	-0.021	7.630	0.153	0.153	0.000	0.000	0.000	0.000
102	B	102	ASP	-1	-0.915	-0.953	9.161	-0.139	-0.139	0.000	0.000	0.000	0.000
103	B	103	MET	0	-0.012	-0.009	12.923	-0.036	-0.036	0.000	0.000	0.000	0.000
104	B	104	GLY	0	0.061	0.034	11.515	-0.003	-0.003	0.000	0.000	0.000	0.000
105	B	105	GLN	0	0.075	0.029	12.462	-0.012	-0.012	0.000	0.000	0.000	0.000
106	B	106	MET	0	0.004	0.012	15.110	0.011	0.011	0.000	0.000	0.000	0.000
107	B	107	VAL	0	0.012	0.009	14.994	0.011	0.011	0.000	0.000	0.000	0.000
108	B	108	VAL	0	0.060	0.038	14.132	0.024	0.024	0.000	0.000	0.000	0.000
109	B	109	THR	0	-0.042	-0.018	17.129	0.007	0.007	0.000	0.000	0.000	0.000
110	B	110	ILE	0	0.002	0.001	20.044	0.009	0.009	0.000	0.000	0.000	0.000
111	B	111	LEU	0	0.036	0.015	18.322	0.008	0.008	0.000	0.000	0.000	0.000
112	B	112	SER	0	-0.046	-0.046	20.258	-0.004	-0.004	0.000	0.000	0.000	0.000
113	B	113	ALA	0	-0.049	-0.018	22.679	0.005	0.005	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.003	0.002	24.779	0.007	0.007	0.000	0.000	0.000	0.000
115	B	115	ALA	0	0.043	0.025	24.731	0.004	0.004	0.000	0.000	0.000	0.000
116	B	116	GLN	0	-0.061	-0.035	26.620	0.010	0.010	0.000	0.000	0.000	0.000
117	B	117	ALA	0	-0.006	0.002	28.543	0.004	0.004	0.000	0.000	0.000	0.000
118	B	118	GLU	-1	-0.912	-0.963	28.518	-0.054	-0.054	0.000	0.000	0.000	0.000
119	B	119	ARG	1	0.978	0.986	26.198	0.100	0.100	0.000	0.000	0.000	0.000
120	B	120	ARG	1	0.869	0.925	31.833	0.076	0.076	0.000	0.000	0.000	0.000
121	B	121	ARG	1	1.022	1.012	31.861	0.046	0.046	0.000	0.000	0.000	0.000
122	B	122	ILE	0	-0.018	0.010	34.604	0.003	0.003	0.000	0.000	0.000	0.000
123	B	123	LEU	0	-0.074	-0.036	35.212	0.001	0.001	0.000	0.000	0.000	0.000
124	B	124	GLU	-1	-0.867	-0.924	38.708	-0.040	-0.040	0.000	0.000	0.000	0.000
125	B	125	ARG	1	1.045	1.010	40.497	0.035	0.035	0.000	0.000	0.000	0.000
126	B	126	THR	0	-0.018	-0.002	41.027	0.001	0.001	0.000	0.000	0.000	0.000
127	B	127	ASN	0	-0.050	-0.062	37.946	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	128	GLU	-1	-0.884	-0.923	41.499	-0.038	-0.038	0.000	0.000	0.000	0.000
129	B	129	GLY	0	0.042	0.024	44.238	0.001	0.001	0.000	0.000	0.000	0.000
130	B	130	ARG	1	0.847	0.933	38.150	0.064	0.064	0.000	0.000	0.000	0.000
131	B	131	GLN	0	-0.005	-0.016	41.313	0.000	0.000	0.000	0.000	0.000	0.000
132	B	132	GLU	-1	-0.802	-0.890	45.474	-0.032	-0.032	0.000	0.000	0.000	0.000
133	B	133	ALA	0	-0.048	-0.019	47.502	0.001	0.001	0.000	0.000	0.000	0.000
134	B	134	LYS	1	0.921	0.950	42.500	0.054	0.054	0.000	0.000	0.000	0.000
135	B	135	LEU	0	-0.018	0.001	47.902	0.000	0.000	0.000	0.000	0.000	0.000
136	B	136	LYS	1	0.864	0.927	50.509	0.035	0.035	0.000	0.000	0.000	0.000
137	B	137	GLY	0	0.035	0.037	51.428	0.001	0.001	0.000	0.000	0.000	0.000
138	B	138	ILE	0	-0.073	-0.031	49.161	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	139	LYS	1	0.952	0.975	48.947	0.039	0.039	0.000	0.000	0.000	0.000
140	B	140	PHE	0	0.029	0.008	43.494	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	141	GLY	0	-0.001	0.000	42.572	0.000	0.000	0.000	0.000	0.000	0.000
142	B	142	ARG	1	0.958	0.977	42.146	0.070	0.070	0.000	0.000	0.000	0.000
143	B	143	ARG	1	1.007	1.003	44.801	0.049	0.049	0.000	0.000	0.000	0.000
144	B	144	ARG	1	0.927	0.959	48.269	0.048	0.048	0.000	0.000	0.000	0.000
145	B	145	THR	0	0.042	0.014	49.155	0.001	0.001	0.000	0.000	0.000	0.000
146	B	146	VAL	0	-0.032	-0.001	49.312	0.001	0.001	0.000	0.000	0.000	0.000
147	B	147	ASP	-1	-0.807	-0.910	52.185	-0.039	-0.039	0.000	0.000	0.000	0.000
148	B	148	ARG	1	0.723	0.813	48.799	0.050	0.050	0.000	0.000	0.000	0.000
149	B	149	ASN	0	0.063	0.035	55.264	0.000	0.000	0.000	0.000	0.000	0.000
150	B	150	VAL	0	0.023	0.024	57.551	0.000	0.000	0.000	0.000	0.000	0.000
151	B	151	VAL	0	-0.006	-0.006	52.554	0.000	0.000	0.000	0.000	0.000	0.000
152	B	152	LEU	0	0.015	0.001	55.135	0.000	0.000	0.000	0.000	0.000	0.000
153	B	153	THR	0	-0.011	-0.005	57.597	0.001	0.001	0.000	0.000	0.000	0.000
154	B	154	LEU	0	-0.036	-0.026	57.729	0.001	0.001	0.000	0.000	0.000	0.000
155	B	155	HIS	0	0.055	0.036	55.066	0.000	0.000	0.000	0.000	0.000	0.000
156	B	156	GLN	0	-0.040	-0.002	58.129	0.000	0.000	0.000	0.000	0.000	0.000
157	B	157	LYS	1	0.907	0.951	61.227	0.034	0.034	0.000	0.000	0.000	0.000
158	B	158	GLY	0	0.017	0.020	60.185	0.001	0.001	0.000	0.000	0.000	0.000
159	B	159	THR	0	-0.085	-0.045	57.581	0.000	0.000	0.000	0.000	0.000	0.000
160	B	160	GLY	0	0.062	0.038	55.555	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	161	ALA	0	0.015	-0.011	50.296	0.000	0.000	0.000	0.000	0.000	0.000
162	B	162	THR	0	-0.019	-0.037	49.370	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	163	GLU	-1	-0.885	-0.933	51.468	-0.041	-0.041	0.000	0.000	0.000	0.000
164	B	164	ILE	0	0.026	0.011	53.419	0.000	0.000	0.000	0.000	0.000	0.000
165	B	165	ALA	0	-0.059	-0.031	49.230	0.000	0.000	0.000	0.000	0.000	0.000
166	B	166	HIS	0	0.007	-0.002	51.300	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	167	GLN	0	-0.013	0.014	52.872	0.000	0.000	0.000	0.000	0.000	0.000
168	B	168	LEU	0	-0.054	-0.039	53.227	0.001	0.001	0.000	0.000	0.000	0.000
169	B	169	SER	0	-0.008	0.013	51.052	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	170	ILE	0	-0.049	-0.008	48.337	-0.003	-0.003	0.000	0.000	0.000	0.000
171	B	171	ALA	0	0.030	0.011	43.951	0.000	0.000	0.000	0.000	0.000	0.000
172	B	172	ARG	1	1.016	0.986	43.834	0.068	0.068	0.000	0.000	0.000	0.000
173	B	173	SER	0	-0.003	-0.009	41.606	0.003	0.003	0.000	0.000	0.000	0.000
174	B	174	THR	0	0.003	-0.005	44.403	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	175	VAL	0	0.036	0.028	46.121	0.001	0.001	0.000	0.000	0.000	0.000
176	B	176	TYR	0	0.035	0.004	45.829	0.001	0.001	0.000	0.000	0.000	0.000
177	B	177	LYS	1	1.000	1.006	41.235	0.073	0.073	0.000	0.000	0.000	0.000
178	B	178	ILE	0	-0.027	-0.008	46.428	0.001	0.001	0.000	0.000	0.000	0.000
179	B	179	LEU	0	0.000	-0.007	49.794	0.002	0.002	0.000	0.000	0.000	0.000
180	B	180	GLU	-1	-0.932	-0.946	44.832	-0.061	-0.061	0.000	0.000	0.000	0.000
181	B	181	ASP	-1	-0.854	-0.916	47.159	-0.057	-0.057	0.000	0.000	0.000	0.000
182	B	182	GLU	-1	-0.839	-0.919	49.761	-0.044	-0.044	0.000	0.000	0.000	0.000
183	B	183	ARG	1	0.855	0.942	47.956	0.054	0.054	0.000	0.000	0.000	0.000
184	B	184	ALA	0	-0.052	-0.021	49.595	0.001	0.001	0.000	0.000	0.000	0.000
185	B	185	SER	0	-0.026	0.001	51.629	0.001	0.001	0.000	0.000	0.000	0.000

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