FMO DATABASE

FMODB ID: 2264R

Calculation Name: 3RIU-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RIU

Chain ID: C

ChEMBL ID:

UniProt ID: Q9VF77

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	207
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2473140.460848
FMO2-HF: Nuclear repulsion	2385971.617854
FMO2-HF: Total energy	-87168.842994
FMO2-MP2: Total energy	-87419.265046

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(C:31:VAL)

Summations of interaction energy for fragment #1(C:31:VAL)

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.
-4.142	-1.135	3.303	-2.339	-3.972	0.003

Interaction energy analysis for fragmet #1(C:31:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	C	33	GLN	0	0.035	0.026	1.847	-2.346	-0.727	3.244	-1.984	-2.879	0.005
4	C	34	PHE	0	0.017	-0.008	3.640	-2.013	-0.738	0.060	-0.346	-0.989	-0.002
5	C	35	ARG	1	0.942	0.983	5.240	0.075	0.188	-0.001	-0.009	-0.104	0.000
6	C	36	ILE	0	0.005	0.010	7.563	-0.025	-0.025	0.000	0.000	0.000	0.000
7	C	37	TYR	0	0.064	0.034	6.498	0.020	0.020	0.000	0.000	0.000	0.000
8	C	38	SER	0	0.021	0.004	9.154	-0.084	-0.084	0.000	0.000	0.000	0.000
9	C	39	ASN	0	-0.022	-0.015	10.877	-0.031	-0.031	0.000	0.000	0.000	0.000
10	C	40	GLU	-1	-0.912	-0.960	12.712	0.371	0.371	0.000	0.000	0.000	0.000
11	C	41	LEU	0	-0.036	-0.017	11.684	-0.013	-0.013	0.000	0.000	0.000	0.000
12	C	42	ILE	0	0.034	0.022	14.413	-0.014	-0.014	0.000	0.000	0.000	0.000
13	C	43	MET	0	-0.037	-0.020	16.955	0.004	0.004	0.000	0.000	0.000	0.000
14	C	44	LYS	1	0.866	0.935	17.298	-0.105	-0.105	0.000	0.000	0.000	0.000
15	C	45	HIS	0	0.005	-0.008	16.261	-0.011	-0.011	0.000	0.000	0.000	0.000
16	C	46	ASP	-1	-0.831	-0.889	20.866	-0.005	-0.005	0.000	0.000	0.000	0.000
17	C	47	ARG	1	0.801	0.879	22.821	-0.060	-0.060	0.000	0.000	0.000	0.000
18	C	48	HIS	0	0.041	0.018	23.932	0.006	0.006	0.000	0.000	0.000	0.000
19	C	49	GLU	-1	-0.779	-0.852	25.173	-0.017	-0.017	0.000	0.000	0.000	0.000
20	C	50	ARG	1	0.824	0.900	25.253	-0.016	-0.016	0.000	0.000	0.000	0.000
21	C	51	ILE	0	0.031	0.021	27.992	0.000	0.000	0.000	0.000	0.000	0.000
22	C	52	VAL	0	-0.005	-0.003	28.808	-0.001	-0.001	0.000	0.000	0.000	0.000
23	C	53	LYS	1	0.780	0.868	31.163	0.003	0.003	0.000	0.000	0.000	0.000
24	C	54	LEU	0	0.014	0.024	33.155	-0.001	-0.001	0.000	0.000	0.000	0.000
25	C	55	SER	0	-0.006	-0.008	34.114	-0.001	-0.001	0.000	0.000	0.000	0.000
26	C	56	ARG	1	0.790	0.854	30.194	0.012	0.012	0.000	0.000	0.000	0.000
27	C	57	ASP	-1	-0.819	-0.908	37.252	-0.002	-0.002	0.000	0.000	0.000	0.000
28	C	58	ILE	0	0.013	0.008	37.974	-0.001	-0.001	0.000	0.000	0.000	0.000
29	C	59	THR	0	-0.012	-0.018	39.527	0.000	0.000	0.000	0.000	0.000	0.000
30	C	60	ILE	0	-0.045	-0.018	40.373	-0.001	-0.001	0.000	0.000	0.000	0.000
31	C	61	GLU	-1	-0.892	-0.931	43.328	0.004	0.004	0.000	0.000	0.000	0.000
32	C	62	SER	0	0.027	-0.016	44.485	0.000	0.000	0.000	0.000	0.000	0.000
33	C	63	LYS	1	0.828	0.887	43.706	0.000	0.000	0.000	0.000	0.000	0.000
34	C	64	ARG	1	0.909	0.941	45.902	0.003	0.003	0.000	0.000	0.000	0.000
35	C	65	ILE	0	-0.025	0.003	48.621	0.000	0.000	0.000	0.000	0.000	0.000
36	C	66	ILE	0	0.020	0.015	48.968	0.000	0.000	0.000	0.000	0.000	0.000
37	C	67	PHE	0	-0.001	-0.003	49.726	0.000	0.000	0.000	0.000	0.000	0.000
38	C	68	LEU	0	-0.075	-0.014	53.555	0.000	0.000	0.000	0.000	0.000	0.000
39	C	69	LEU	0	-0.017	-0.001	53.760	0.000	0.000	0.000	0.000	0.000	0.000
40	C	70	HIS	0	0.000	0.004	52.791	0.000	0.000	0.000	0.000	0.000	0.000
41	C	71	SER	0	-0.087	-0.046	57.900	0.000	0.000	0.000	0.000	0.000	0.000
42	C	72	ILE	0	-0.014	0.004	60.725	0.000	0.000	0.000	0.000	0.000	0.000
43	C	73	ASP	-1	-0.743	-0.841	61.349	0.001	0.001	0.000	0.000	0.000	0.000
44	C	74	SER	0	-0.120	-0.094	64.719	0.001	0.001	0.000	0.000	0.000	0.000
45	C	75	ARG	1	0.773	0.869	67.701	0.000	0.000	0.000	0.000	0.000	0.000
46	C	76	LYS	1	0.960	0.984	69.505	-0.002	-0.002	0.000	0.000	0.000	0.000
47	C	77	GLN	0	-0.027	-0.044	69.168	0.000	0.000	0.000	0.000	0.000	0.000
48	C	78	ASN	0	-0.070	-0.023	64.621	0.000	0.000	0.000	0.000	0.000	0.000
49	C	79	LYS	1	0.968	0.979	66.008	-0.002	-0.002	0.000	0.000	0.000	0.000
50	C	80	GLU	-1	-0.786	-0.898	63.968	0.004	0.004	0.000	0.000	0.000	0.000
51	C	81	LYS	1	0.880	0.941	59.274	-0.003	-0.003	0.000	0.000	0.000	0.000
52	C	82	VAL	0	-0.017	-0.017	58.866	0.000	0.000	0.000	0.000	0.000	0.000
53	C	83	LEU	0	0.068	0.039	57.917	0.000	0.000	0.000	0.000	0.000	0.000
54	C	84	GLU	-1	-0.809	-0.897	57.794	0.009	0.009	0.000	0.000	0.000	0.000
55	C	85	GLU	-1	-0.861	-0.910	55.328	0.003	0.003	0.000	0.000	0.000	0.000
56	C	86	ALA	0	0.012	0.009	54.011	0.000	0.000	0.000	0.000	0.000	0.000
57	C	87	ARG	1	0.919	0.936	52.955	-0.009	-0.009	0.000	0.000	0.000	0.000
58	C	88	GLN	0	-0.044	-0.015	52.970	0.001	0.001	0.000	0.000	0.000	0.000
59	C	89	ARG	1	0.872	0.923	50.297	-0.002	-0.002	0.000	0.000	0.000	0.000
60	C	90	LEU	0	0.036	0.019	47.968	0.000	0.000	0.000	0.000	0.000	0.000
61	C	91	ASN	0	-0.001	-0.016	47.859	0.002	0.002	0.000	0.000	0.000	0.000
62	C	92	LYS	1	0.821	0.895	45.842	-0.004	-0.004	0.000	0.000	0.000	0.000
63	C	93	LEU	0	0.007	-0.001	43.185	0.000	0.000	0.000	0.000	0.000	0.000
64	C	94	ILE	0	0.042	0.041	43.304	0.001	0.001	0.000	0.000	0.000	0.000
65	C	95	ALA	0	0.015	0.011	42.985	0.002	0.002	0.000	0.000	0.000	0.000
66	C	96	VAL	0	-0.091	-0.056	39.591	0.000	0.000	0.000	0.000	0.000	0.000
67	C	97	ASN	0	0.059	0.005	38.942	0.001	0.001	0.000	0.000	0.000	0.000
68	C	98	PHE	0	0.018	0.017	38.232	0.002	0.002	0.000	0.000	0.000	0.000
69	C	99	ARG	1	0.896	0.946	36.764	-0.009	-0.009	0.000	0.000	0.000	0.000
70	C	100	ALA	0	-0.039	-0.020	34.390	0.001	0.001	0.000	0.000	0.000	0.000
71	C	101	VAL	0	0.026	0.017	33.694	0.002	0.002	0.000	0.000	0.000	0.000
72	C	102	ALA	0	-0.015	0.006	33.939	0.004	0.004	0.000	0.000	0.000	0.000
73	C	103	LEU	0	-0.055	-0.020	28.696	0.001	0.001	0.000	0.000	0.000	0.000
74	C	104	GLU	-1	-0.798	-0.880	28.262	0.065	0.065	0.000	0.000	0.000	0.000
75	C	105	LEU	0	-0.006	-0.019	26.885	0.003	0.003	0.000	0.000	0.000	0.000
76	C	106	ARG	1	0.788	0.856	22.029	-0.146	-0.146	0.000	0.000	0.000	0.000
77	C	107	ASP	-1	-0.836	-0.877	25.675	0.120	0.120	0.000	0.000	0.000	0.000
78	C	108	GLN	0	-0.012	-0.027	28.775	-0.001	-0.001	0.000	0.000	0.000	0.000
79	C	109	ASP	-1	-0.801	-0.887	31.680	0.053	0.053	0.000	0.000	0.000	0.000
80	C	110	VAL	0	0.010	0.021	26.144	-0.004	-0.004	0.000	0.000	0.000	0.000
81	C	111	TYR	0	0.045	-0.009	28.201	-0.004	-0.004	0.000	0.000	0.000	0.000
82	C	112	GLN	0	-0.023	-0.001	21.176	-0.001	-0.001	0.000	0.000	0.000	0.000
83	C	113	PHE	0	0.051	0.019	22.769	-0.003	-0.003	0.000	0.000	0.000	0.000
84	C	114	ARG	1	0.835	0.928	27.528	-0.051	-0.051	0.000	0.000	0.000	0.000
85	C	115	SER	0	-0.013	0.000	26.726	-0.002	-0.002	0.000	0.000	0.000	0.000
86	C	116	SER	0	0.025	0.014	29.070	-0.007	-0.007	0.000	0.000	0.000	0.000
87	C	117	TYR	0	-0.035	0.002	31.628	-0.002	-0.002	0.000	0.000	0.000	0.000
88	C	118	SER	0	0.026	0.003	33.332	0.000	0.000	0.000	0.000	0.000	0.000
89	C	119	PRO	0	0.000	0.000	36.048	0.001	0.001	0.000	0.000	0.000	0.000
90	C	120	GLY	0	0.034	0.029	37.735	0.000	0.000	0.000	0.000	0.000	0.000
91	C	121	LEU	0	0.023	0.014	37.500	0.001	0.001	0.000	0.000	0.000	0.000
92	C	122	GLN	0	-0.043	-0.038	39.278	0.000	0.000	0.000	0.000	0.000	0.000
93	C	123	GLU	-1	-0.720	-0.830	41.903	0.001	0.001	0.000	0.000	0.000	0.000
94	C	124	PHE	0	0.001	0.023	42.661	-0.001	-0.001	0.000	0.000	0.000	0.000
95	C	125	ILE	0	-0.011	0.012	42.040	0.000	0.000	0.000	0.000	0.000	0.000
96	C	126	GLU	-1	-0.869	-0.912	45.769	0.005	0.005	0.000	0.000	0.000	0.000
97	C	127	ALA	0	0.023	0.001	47.636	0.000	0.000	0.000	0.000	0.000	0.000
98	C	128	TYR	0	-0.030	-0.009	47.817	0.000	0.000	0.000	0.000	0.000	0.000
99	C	129	THR	0	0.008	-0.020	49.131	0.000	0.000	0.000	0.000	0.000	0.000
100	C	130	TYR	0	-0.057	-0.048	51.662	0.000	0.000	0.000	0.000	0.000	0.000
101	C	131	MET	0	-0.035	-0.015	53.159	0.000	0.000	0.000	0.000	0.000	0.000
102	C	132	GLU	-1	-0.745	-0.856	53.153	0.014	0.014	0.000	0.000	0.000	0.000
103	C	133	TYR	0	0.016	-0.021	55.650	-0.001	-0.001	0.000	0.000	0.000	0.000
104	C	134	LEU	0	-0.031	-0.014	57.536	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	135	CYS	0	-0.084	-0.039	58.939	0.000	0.000	0.000	0.000	0.000	0.000
106	C	136	HIS	0	-0.057	-0.003	60.629	0.000	0.000	0.000	0.000	0.000	0.000
107	C	137	GLU	-1	-0.938	-0.976	62.711	0.008	0.008	0.000	0.000	0.000	0.000
108	C	145	THR	0	0.009	-0.009	60.472	0.000	0.000	0.000	0.000	0.000	0.000
109	C	146	LYS	1	0.804	0.889	54.294	-0.017	-0.017	0.000	0.000	0.000	0.000
110	C	147	SER	0	-0.023	-0.013	55.907	0.000	0.000	0.000	0.000	0.000	0.000
111	C	148	VAL	0	0.046	0.009	54.313	0.000	0.000	0.000	0.000	0.000	0.000
112	C	149	SER	0	-0.081	-0.039	50.451	0.001	0.001	0.000	0.000	0.000	0.000
113	C	150	ASP	-1	-0.866	-0.911	50.371	0.019	0.019	0.000	0.000	0.000	0.000
114	C	151	TRP	0	0.016	-0.007	43.264	0.001	0.001	0.000	0.000	0.000	0.000
115	C	152	GLN	0	0.017	0.007	45.777	0.001	0.001	0.000	0.000	0.000	0.000
116	C	153	ALA	0	0.002	0.001	46.919	0.001	0.001	0.000	0.000	0.000	0.000
117	C	154	ILE	0	-0.019	-0.004	44.554	0.000	0.000	0.000	0.000	0.000	0.000
118	C	155	GLN	0	0.072	0.033	42.084	0.002	0.002	0.000	0.000	0.000	0.000
119	C	156	ALA	0	-0.041	-0.018	44.080	0.001	0.001	0.000	0.000	0.000	0.000
120	C	157	VAL	0	-0.014	-0.004	46.674	0.000	0.000	0.000	0.000	0.000	0.000
121	C	158	MET	0	-0.087	-0.037	41.357	-0.001	-0.001	0.000	0.000	0.000	0.000
122	C	159	GLN	0	-0.049	-0.038	41.332	0.002	0.002	0.000	0.000	0.000	0.000
123	C	160	TYR	0	-0.012	-0.007	43.027	0.000	0.000	0.000	0.000	0.000	0.000
124	C	161	VAL	0	-0.096	-0.023	38.956	-0.001	-0.001	0.000	0.000	0.000	0.000
125	C	162	GLU	-1	-0.928	-0.943	39.955	0.037	0.037	0.000	0.000	0.000	0.000
126	C	191	PHE	0	-0.015	-0.008	37.446	-0.001	-0.001	0.000	0.000	0.000	0.000
127	C	192	PHE	0	-0.003	-0.015	35.417	0.002	0.002	0.000	0.000	0.000	0.000
128	C	193	VAL	0	-0.002	0.013	35.900	0.000	0.000	0.000	0.000	0.000	0.000
129	C	194	ASP	-1	-0.759	-0.895	37.911	0.026	0.026	0.000	0.000	0.000	0.000
130	C	195	PRO	0	-0.007	-0.011	37.841	-0.001	-0.001	0.000	0.000	0.000	0.000
131	C	196	THR	0	-0.011	-0.013	37.957	-0.002	-0.002	0.000	0.000	0.000	0.000
132	C	197	GLU	-1	-0.831	-0.935	36.109	0.030	0.030	0.000	0.000	0.000	0.000
133	C	198	TYR	0	0.026	-0.001	39.898	-0.003	-0.003	0.000	0.000	0.000	0.000
134	C	199	ILE	0	0.013	0.019	43.473	-0.002	-0.002	0.000	0.000	0.000	0.000
135	C	200	LEU	0	-0.055	-0.007	39.794	-0.002	-0.002	0.000	0.000	0.000	0.000
136	C	201	GLY	0	0.066	0.024	43.615	-0.002	-0.002	0.000	0.000	0.000	0.000
137	C	202	LEU	0	0.044	0.007	44.931	-0.001	-0.001	0.000	0.000	0.000	0.000
138	C	203	SER	0	-0.021	-0.006	46.630	-0.001	-0.001	0.000	0.000	0.000	0.000
139	C	204	ASP	-1	-0.847	-0.882	44.293	0.007	0.007	0.000	0.000	0.000	0.000
140	C	205	LEU	0	0.041	0.035	47.829	-0.001	-0.001	0.000	0.000	0.000	0.000
141	C	206	THR	0	-0.046	-0.035	50.822	-0.001	-0.001	0.000	0.000	0.000	0.000
142	C	207	GLY	0	0.007	-0.002	51.297	-0.001	-0.001	0.000	0.000	0.000	0.000
143	C	208	GLU	-1	-0.735	-0.836	51.406	0.003	0.003	0.000	0.000	0.000	0.000
144	C	209	LEU	0	0.005	0.009	53.261	0.000	0.000	0.000	0.000	0.000	0.000
145	C	210	MET	0	-0.042	-0.015	55.479	0.000	0.000	0.000	0.000	0.000	0.000
146	C	211	ARG	1	0.714	0.819	49.657	-0.004	-0.004	0.000	0.000	0.000	0.000
147	C	212	ARG	1	0.904	0.919	56.747	-0.006	-0.006	0.000	0.000	0.000	0.000
148	C	213	CYS	0	-0.058	-0.032	59.202	0.000	0.000	0.000	0.000	0.000	0.000
149	C	214	ILE	0	-0.097	-0.046	58.339	0.000	0.000	0.000	0.000	0.000	0.000
150	C	215	ASN	0	-0.011	-0.005	58.420	0.000	0.000	0.000	0.000	0.000	0.000
151	C	216	SER	0	0.031	0.027	61.989	0.000	0.000	0.000	0.000	0.000	0.000
152	C	217	LEU	0	-0.015	-0.011	65.413	0.000	0.000	0.000	0.000	0.000	0.000
153	C	218	GLY	0	0.015	0.004	66.788	0.000	0.000	0.000	0.000	0.000	0.000
154	C	219	SER	0	-0.014	-0.025	67.325	0.000	0.000	0.000	0.000	0.000	0.000
155	C	220	GLY	0	-0.054	-0.028	69.616	0.000	0.000	0.000	0.000	0.000	0.000
156	C	221	ASP	-1	-0.766	-0.843	71.133	0.001	0.001	0.000	0.000	0.000	0.000
157	C	222	THR	0	-0.019	-0.018	68.105	0.000	0.000	0.000	0.000	0.000	0.000
158	C	223	ASP	-1	-0.879	-0.924	69.738	0.004	0.004	0.000	0.000	0.000	0.000
159	C	224	THR	0	0.016	0.010	66.357	0.000	0.000	0.000	0.000	0.000	0.000
160	C	225	CYS	0	0.016	0.014	64.865	0.000	0.000	0.000	0.000	0.000	0.000
161	C	226	LEU	0	0.035	-0.002	65.060	0.000	0.000	0.000	0.000	0.000	0.000
162	C	227	ASP	-1	-0.759	-0.844	64.791	0.006	0.006	0.000	0.000	0.000	0.000
163	C	228	THR	0	-0.008	-0.003	59.964	0.001	0.001	0.000	0.000	0.000	0.000
164	C	229	CYS	0	-0.051	-0.028	60.986	0.000	0.000	0.000	0.000	0.000	0.000
165	C	230	LYS	1	0.864	0.932	62.244	-0.008	-0.008	0.000	0.000	0.000	0.000
166	C	231	ALA	0	0.039	0.031	58.980	0.001	0.001	0.000	0.000	0.000	0.000
167	C	232	LEU	0	0.001	-0.006	56.709	0.001	0.001	0.000	0.000	0.000	0.000
168	C	233	GLN	0	-0.024	-0.019	57.853	0.001	0.001	0.000	0.000	0.000	0.000
169	C	234	HIS	0	-0.042	-0.008	59.350	0.000	0.000	0.000	0.000	0.000	0.000
170	C	235	PHE	0	0.060	0.029	52.293	0.001	0.001	0.000	0.000	0.000	0.000
171	C	236	TYR	0	0.036	0.008	53.959	0.000	0.000	0.000	0.000	0.000	0.000
172	C	237	SER	0	-0.022	-0.026	55.297	0.000	0.000	0.000	0.000	0.000	0.000
173	C	238	GLY	0	-0.008	0.022	54.385	0.001	0.001	0.000	0.000	0.000	0.000
174	C	239	TYR	0	-0.063	-0.070	47.499	0.001	0.001	0.000	0.000	0.000	0.000
175	C	240	ILE	0	-0.088	-0.042	50.837	0.000	0.000	0.000	0.000	0.000	0.000
176	C	241	SER	0	-0.043	-0.029	53.202	0.000	0.000	0.000	0.000	0.000	0.000
177	C	242	LEU	0	-0.004	0.014	47.021	0.001	0.001	0.000	0.000	0.000	0.000
178	C	243	ASN	0	0.009	-0.011	44.384	-0.002	-0.002	0.000	0.000	0.000	0.000
179	C	244	CYS	0	-0.001	-0.003	45.205	0.000	0.000	0.000	0.000	0.000	0.000
180	C	245	GLN	0	0.022	0.006	43.633	0.000	0.000	0.000	0.000	0.000	0.000
181	C	246	ARG	1	0.823	0.921	41.319	-0.013	-0.013	0.000	0.000	0.000	0.000
182	C	247	ALA	0	0.085	0.075	36.948	-0.001	-0.001	0.000	0.000	0.000	0.000
183	C	248	ARG	1	0.867	0.897	37.954	-0.010	-0.010	0.000	0.000	0.000	0.000
184	C	249	GLU	-1	-0.727	-0.854	38.023	0.018	0.018	0.000	0.000	0.000	0.000
185	C	250	LEU	0	0.077	0.024	40.162	-0.002	-0.002	0.000	0.000	0.000	0.000
186	C	251	TRP	0	0.053	0.030	43.335	-0.001	-0.001	0.000	0.000	0.000	0.000
187	C	252	ARG	1	0.879	0.945	38.738	-0.009	-0.009	0.000	0.000	0.000	0.000
188	C	253	LYS	1	0.819	0.908	43.148	-0.010	-0.010	0.000	0.000	0.000	0.000
189	C	254	ILE	0	0.051	0.032	46.735	-0.001	-0.001	0.000	0.000	0.000	0.000
190	C	255	THR	0	-0.037	-0.033	48.183	-0.001	-0.001	0.000	0.000	0.000	0.000
191	C	256	THR	0	-0.006	-0.005	48.228	-0.001	-0.001	0.000	0.000	0.000	0.000
192	C	257	MET	0	0.026	0.043	50.197	0.000	0.000	0.000	0.000	0.000	0.000
193	C	258	LYS	1	0.946	0.987	52.465	-0.007	-0.007	0.000	0.000	0.000	0.000
194	C	259	GLN	0	0.012	-0.006	54.063	0.000	0.000	0.000	0.000	0.000	0.000
195	C	260	SER	0	-0.095	-0.055	54.404	-0.001	-0.001	0.000	0.000	0.000	0.000
196	C	261	VAL	0	0.038	0.014	56.329	0.000	0.000	0.000	0.000	0.000	0.000
197	C	262	LEU	0	0.018	0.003	58.681	0.000	0.000	0.000	0.000	0.000	0.000
198	C	263	LYS	1	0.897	0.963	55.055	-0.001	-0.001	0.000	0.000	0.000	0.000
199	C	264	ALA	0	0.055	0.026	60.411	0.000	0.000	0.000	0.000	0.000	0.000
200	C	265	GLU	-1	-0.844	-0.929	62.180	0.005	0.005	0.000	0.000	0.000	0.000
201	C	266	ASN	0	-0.036	-0.013	64.038	0.000	0.000	0.000	0.000	0.000	0.000
202	C	267	VAL	0	0.033	0.018	64.105	0.000	0.000	0.000	0.000	0.000	0.000
203	C	269	TYR	0	-0.056	-0.017	68.214	0.000	0.000	0.000	0.000	0.000	0.000
204	C	270	ASN	0	-0.047	-0.041	68.394	0.000	0.000	0.000	0.000	0.000	0.000
205	C	271	VAL	0	0.010	0.014	69.954	0.000	0.000	0.000	0.000	0.000	0.000
206	C	272	LYS	1	0.880	0.960	72.440	-0.004	-0.004	0.000	0.000	0.000	0.000
207	C	273	VAL	0	-0.006	0.000	74.941	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:31:VAL)