FMO DATABASE

FMODB ID: 2238R

Calculation Name: 4N77-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N77

Chain ID: A

ChEMBL ID:

UniProt ID: Q53WH0

Base Structure: X-ray

Registration Date: 2023-06-19

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	OptH
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	195
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2236999.717012
FMO2-HF: Nuclear repulsion	2162315.70599
FMO2-HF: Total energy	-74684.011022
FMO2-MP2: Total energy	-74908.532992

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
6.158	-13.715	54.461	-11.905	-22.688	-0.087

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.080 / q_NPA : -0.004

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	4	LEU	0	-0.065	-0.017	3.805	-1.380	1.464	-0.044	-1.517	-1.284	0.007
4	A	5	LEU	0	-0.016	-0.004	6.442	-0.657	-0.657	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.030	-0.023	9.676	-0.007	-0.007	0.000	0.000	0.000	0.000
6	A	7	ARG	1	0.960	0.992	13.047	-0.382	-0.382	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.046	-0.033	16.582	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	9	GLN	0	0.044	0.020	19.466	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.051	0.022	22.542	0.008	0.008	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.006	0.020	26.014	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.007	-0.001	28.865	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	13	GLN	0	0.021	0.016	22.812	0.011	0.011	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.049	-0.024	26.476	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	15	TRP	0	0.033	0.023	20.708	0.007	0.007	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.036	0.024	25.173	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.010	0.030	24.360	0.003	0.003	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.844	0.892	25.736	-0.038	-0.038	0.000	0.000	0.000	0.000
18	A	19	SER	0	0.072	0.063	27.829	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.761	0.861	28.860	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	21	PHE	0	0.053	0.065	29.457	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.715	-0.834	31.505	0.030	0.030	0.000	0.000	0.000	0.000
22	A	23	HIS	0	-0.043	-0.031	31.902	0.005	0.005	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.775	0.866	32.831	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.826	-0.902	32.348	0.029	0.029	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.047	-0.050	27.756	0.009	0.009	0.000	0.000	0.000	0.000
26	A	27	TRP	0	-0.023	-0.003	23.357	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	28	PRO	0	0.029	0.005	25.244	0.008	0.008	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.058	-0.068	20.611	0.009	0.009	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.008	-0.004	18.411	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	31	THR	0	0.005	-0.013	19.648	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.851	0.900	13.728	0.090	0.090	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.017	-0.013	18.023	0.012	0.012	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.065	-0.027	20.627	0.008	0.008	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.055	0.022	14.422	0.014	0.014	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.030	0.015	15.197	0.025	0.025	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.015	-0.009	16.969	0.005	0.005	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.035	-0.009	16.508	0.001	0.001	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.033	0.006	12.081	0.011	0.011	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.023	0.013	15.710	0.005	0.005	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.031	-0.013	18.263	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.010	-0.003	16.026	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.011	-0.001	13.571	0.004	0.004	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.062	-0.023	17.477	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.776	0.861	15.311	-0.088	-0.088	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.842	-0.931	21.580	0.053	0.053	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.916	0.934	24.035	-0.071	-0.071	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.885	0.935	25.632	-0.044	-0.044	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.876	-0.912	22.064	0.061	0.061	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.826	-0.870	20.089	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.033	-0.033	18.195	0.015	0.015	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.037	-0.058	17.149	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.724	-0.827	13.385	0.011	0.011	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.020	-0.023	12.459	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.060	-0.032	13.150	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.005	0.003	12.417	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.029	0.009	7.751	-0.059	-0.059	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.909	0.935	8.850	0.418	0.418	0.000	0.000	0.000	0.000
58	A	59	MET	0	-0.029	-0.004	9.616	0.047	0.047	0.000	0.000	0.000	0.000
59	A	60	GLY	0	-0.005	-0.005	11.891	-0.064	-0.064	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.036	-0.021	13.158	0.073	0.073	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.807	0.866	14.063	-0.243	-0.243	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.053	-0.040	16.509	0.027	0.027	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.730	-0.820	17.831	0.181	0.181	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.954	0.981	20.617	-0.124	-0.124	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.986	0.979	24.146	-0.038	-0.038	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.021	0.026	25.881	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.048	-0.022	28.421	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.017	0.018	31.705	0.004	0.004	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.936	0.968	33.077	-0.059	-0.059	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.011	0.000	35.130	0.001	0.001	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.885	-0.935	35.403	0.062	0.062	0.000	0.000	0.000	0.000
72	A	73	TYR	0	-0.016	-0.023	37.545	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	117	LYS	1	0.942	0.960	39.784	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	118	ARG	1	0.950	0.978	35.099	-0.052	-0.052	0.000	0.000	0.000	0.000
75	A	119	TYR	0	0.079	0.054	33.579	0.003	0.003	0.000	0.000	0.000	0.000
76	A	120	PHE	0	-0.056	-0.030	30.750	0.003	0.003	0.000	0.000	0.000	0.000
77	A	121	LEU	0	0.018	0.019	25.648	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	122	SER	0	-0.023	-0.031	29.140	0.007	0.007	0.000	0.000	0.000	0.000
79	A	123	ASP	-1	-0.887	-0.943	28.405	0.087	0.087	0.000	0.000	0.000	0.000
80	A	124	ALA	0	0.008	0.007	24.772	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	125	ALA	0	-0.033	-0.036	21.500	0.011	0.011	0.000	0.000	0.000	0.000
82	A	126	PHE	0	-0.015	-0.013	18.581	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	127	LEU	0	0.058	0.044	12.026	0.029	0.029	0.000	0.000	0.000	0.000
84	A	128	VAL	0	-0.037	-0.022	12.568	-0.058	-0.058	0.000	0.000	0.000	0.000
85	A	129	GLY	0	0.055	0.030	9.521	0.138	0.138	0.000	0.000	0.000	0.000
86	A	130	LEU	0	-0.050	-0.037	8.016	-0.211	-0.211	0.000	0.000	0.000	0.000
87	A	131	GLU	-1	-0.821	-0.909	3.876	-1.561	-1.120	0.002	-0.122	-0.320	0.000
88	A	132	GLY	0	0.022	0.000	4.091	0.056	0.226	-0.001	-0.038	-0.132	0.000
89	A	133	GLU	-1	-0.917	-0.952	4.094	-0.810	-0.630	0.000	-0.028	-0.152	0.000
90	A	134	ARG	1	0.909	0.934	2.052	-0.856	-1.476	4.789	-1.480	-2.690	0.004
91	A	135	ALA	0	0.027	0.023	4.775	0.393	0.422	-0.001	-0.001	-0.027	0.000
92	A	136	LEU	0	0.014	0.014	8.124	0.143	0.143	0.000	0.000	0.000	0.000
93	A	137	LEU	0	0.005	0.003	2.955	-0.276	0.249	0.061	-0.120	-0.466	0.000
94	A	138	GLU	-1	-0.904	-0.956	5.354	0.951	0.951	0.000	0.000	0.000	0.000
95	A	139	ALA	0	-0.051	-0.026	7.447	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	140	LEU	0	-0.020	-0.017	9.096	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	141	HIS	0	0.006	0.013	7.937	-0.047	-0.047	0.000	0.000	0.000	0.000
98	A	142	ARG	1	0.931	0.953	10.004	-0.585	-0.585	0.000	0.000	0.000	0.000
99	A	143	ALA	0	-0.010	-0.005	12.996	-0.054	-0.054	0.000	0.000	0.000	0.000
100	A	144	LEU	0	0.000	-0.012	11.528	-0.053	-0.053	0.000	0.000	0.000	0.000
101	A	145	LYS	1	0.895	0.973	14.772	-0.383	-0.383	0.000	0.000	0.000	0.000
102	A	146	ASN	0	-0.104	-0.053	16.488	-0.050	-0.050	0.000	0.000	0.000	0.000
103	A	147	PRO	0	-0.006	0.011	18.540	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	148	ARG	1	0.930	0.965	19.532	-0.177	-0.177	0.000	0.000	0.000	0.000
105	A	149	PHE	0	-0.043	-0.001	21.634	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	150	PRO	0	-0.015	-0.020	22.254	0.015	0.015	0.000	0.000	0.000	0.000
107	A	151	LEU	0	0.021	0.025	18.171	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	152	TYR	0	0.008	-0.015	22.240	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	153	LEU	0	0.003	0.017	21.299	0.007	0.007	0.000	0.000	0.000	0.000
110	A	154	GLY	0	0.072	0.034	24.033	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	155	ARG	1	0.739	0.869	25.925	-0.069	-0.069	0.000	0.000	0.000	0.000
112	A	156	LYS	1	0.966	0.968	27.893	-0.077	-0.077	0.000	0.000	0.000	0.000
113	A	157	SER	0	-0.051	-0.024	29.334	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	158	TYR	0	-0.026	0.011	27.657	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	159	VAL	0	0.001	-0.008	26.519	0.009	0.009	0.000	0.000	0.000	0.000
116	A	160	PRO	0	-0.014	-0.004	21.902	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	161	SER	0	-0.052	-0.012	24.070	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	162	PRO	0	0.056	0.011	21.089	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	163	PRO	0	0.014	-0.003	19.501	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	164	PRO	0	0.048	0.012	16.704	0.014	0.014	0.000	0.000	0.000	0.000
121	A	165	TYR	0	-0.029	0.002	12.230	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	166	LEU	0	0.018	0.017	12.273	-0.081	-0.081	0.000	0.000	0.000	0.000
123	A	167	PRO	0	-0.012	-0.015	12.006	0.148	0.148	0.000	0.000	0.000	0.000
124	A	168	ASP	-1	-0.843	-0.895	10.538	0.709	0.709	0.000	0.000	0.000	0.000
125	A	169	GLY	0	0.015	0.001	9.517	0.040	0.040	0.000	0.000	0.000	0.000
126	A	170	LEU	0	-0.040	-0.014	3.569	-0.524	-0.079	0.014	-0.130	-0.330	0.001
127	A	171	VAL	0	0.038	0.015	4.474	-0.786	-0.235	-0.001	-0.180	-0.371	0.000
128	A	172	GLU	-1	-0.742	-0.887	1.982	8.673	-10.499	42.656	-10.575	-12.909	-0.075
129	A	173	ALA	0	0.005	0.002	1.785	4.587	-1.690	6.058	2.953	-2.734	-0.014
130	A	174	PRO	0	0.047	0.033	2.867	-0.920	0.042	0.929	-0.663	-1.228	-0.010
131	A	175	LEU	0	-0.036	-0.018	4.421	0.459	0.508	-0.001	-0.004	-0.045	0.000
132	A	176	ALA	0	-0.027	-0.018	6.994	0.187	0.187	0.000	0.000	0.000	0.000
133	A	177	GLU	-1	-0.860	-0.933	7.442	-0.388	-0.388	0.000	0.000	0.000	0.000
134	A	178	ALA	0	-0.016	-0.006	5.113	0.155	0.155	0.000	0.000	0.000	0.000
135	A	179	LEU	0	-0.049	-0.033	7.128	0.112	0.112	0.000	0.000	0.000	0.000
136	A	180	GLU	-1	-0.943	-0.979	10.501	-0.093	-0.093	0.000	0.000	0.000	0.000
137	A	181	GLY	0	-0.032	-0.025	10.789	0.001	0.001	0.000	0.000	0.000	0.000
138	A	182	TYR	0	-0.046	-0.039	10.408	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	183	PRO	0	0.048	0.032	12.218	-0.059	-0.059	0.000	0.000	0.000	0.000
140	A	184	TYR	0	0.006	-0.003	15.859	0.022	0.022	0.000	0.000	0.000	0.000
141	A	185	LEU	0	-0.007	-0.020	16.092	0.013	0.013	0.000	0.000	0.000	0.000
142	A	186	LEU	0	-0.128	-0.048	19.275	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	187	GLY	0	0.018	0.002	22.165	0.006	0.006	0.000	0.000	0.000	0.000
144	A	188	GLY	0	0.056	0.026	24.064	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	189	LYS	1	0.847	0.905	20.156	-0.054	-0.054	0.000	0.000	0.000	0.000
146	A	190	PRO	0	0.023	0.015	20.559	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	191	PRO	0	-0.012	0.005	23.438	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	192	GLU	-1	-0.969	-1.012	25.639	0.037	0.037	0.000	0.000	0.000	0.000
149	A	193	ASP	-1	-0.861	-0.926	23.001	0.017	0.017	0.000	0.000	0.000	0.000
150	A	194	LEU	0	-0.052	-0.019	18.635	0.008	0.008	0.000	0.000	0.000	0.000
151	A	195	LEU	0	-0.056	-0.020	20.856	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	196	LEU	0	0.032	0.011	13.742	0.028	0.028	0.000	0.000	0.000	0.000
153	A	197	ALA	0	-0.015	-0.004	17.262	-0.022	-0.022	0.000	0.000	0.000	0.000
154	A	198	LEU	0	0.004	0.001	12.458	0.019	0.019	0.000	0.000	0.000	0.000
155	A	199	GLU	-1	-0.813	-0.885	13.467	-0.111	-0.111	0.000	0.000	0.000	0.000
156	A	200	ALA	0	-0.053	-0.025	14.284	-0.046	-0.046	0.000	0.000	0.000	0.000
157	A	201	GLU	-1	-0.888	-0.946	16.370	-0.237	-0.237	0.000	0.000	0.000	0.000
158	A	202	GLU	-1	-0.913	-0.943	18.777	-0.107	-0.107	0.000	0.000	0.000	0.000
159	A	203	GLY	0	-0.020	-0.019	20.773	0.000	0.000	0.000	0.000	0.000	0.000
160	A	204	ARG	1	0.915	0.956	23.160	0.047	0.047	0.000	0.000	0.000	0.000
161	A	205	LEU	0	0.016	0.019	23.270	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	206	VAL	0	0.011	0.011	21.627	0.010	0.010	0.000	0.000	0.000	0.000
163	A	207	TYR	0	0.021	0.009	23.354	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	208	ASP	-1	-0.751	-0.865	20.689	0.015	0.015	0.000	0.000	0.000	0.000
165	A	209	GLN	0	0.095	0.058	16.289	0.021	0.021	0.000	0.000	0.000	0.000
166	A	210	PRO	0	-0.033	-0.029	18.235	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	211	ALA	0	0.015	-0.002	19.948	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	212	GLY	0	0.017	0.005	22.439	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	213	PRO	0	0.058	0.055	23.319	0.007	0.007	0.000	0.000	0.000	0.000
170	A	214	PHE	0	0.031	0.004	19.930	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	215	SER	0	-0.057	-0.034	25.177	0.000	0.000	0.000	0.000	0.000	0.000
172	A	216	GLU	-1	-0.936	-0.967	27.867	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	217	ARG	1	0.842	0.924	27.234	-0.026	-0.026	0.000	0.000	0.000	0.000
174	A	218	ARG	1	1.046	1.038	25.938	0.026	0.026	0.000	0.000	0.000	0.000
175	A	219	PHE	0	-0.032	-0.023	22.651	0.005	0.005	0.000	0.000	0.000	0.000
176	A	220	ALA	0	0.038	0.025	22.595	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	221	ALA	0	-0.019	-0.021	23.277	0.007	0.007	0.000	0.000	0.000	0.000
178	A	222	ARG	1	0.849	0.910	16.225	0.011	0.011	0.000	0.000	0.000	0.000
179	A	223	PHE	0	0.009	-0.001	19.988	0.018	0.018	0.000	0.000	0.000	0.000
180	A	224	VAL	0	-0.014	-0.005	18.327	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	225	ARG	1	0.838	0.887	15.355	0.161	0.161	0.000	0.000	0.000	0.000
182	A	226	GLU	-1	-0.881	-0.912	18.608	0.003	0.003	0.000	0.000	0.000	0.000
183	A	227	GLU	-1	-0.813	-0.890	16.766	-0.133	-0.133	0.000	0.000	0.000	0.000
184	A	228	VAL	0	0.002	-0.009	20.321	0.016	0.016	0.000	0.000	0.000	0.000
185	A	229	LEU	0	-0.004	0.004	15.718	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	230	PRO	0	0.041	0.018	19.119	0.014	0.014	0.000	0.000	0.000	0.000
187	A	231	LYS	1	0.979	0.995	19.964	-0.020	-0.020	0.000	0.000	0.000	0.000
188	A	232	GLU	-1	-0.956	-0.989	21.041	0.022	0.022	0.000	0.000	0.000	0.000
189	A	233	ARG	1	0.885	0.966	11.718	0.032	0.032	0.000	0.000	0.000	0.000
190	A	234	VAL	0	0.020	0.017	16.296	0.009	0.009	0.000	0.000	0.000	0.000
191	A	235	PRO	0	-0.020	0.015	14.647	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	236	GLU	-1	-0.959	-0.982	17.809	0.116	0.116	0.000	0.000	0.000	0.000
193	A	237	GLY	0	0.001	0.035	19.389	0.023	0.023	0.000	0.000	0.000	0.000
194	A	238	PRO	0	-0.068	-0.041	20.363	-0.023	-0.023	0.000	0.000	0.000	0.000
195	A	239	PRO	0	-0.018	-0.010	15.975	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)