FMO DATABASE

FMODB ID: R85M8

Calculation Name: 1F7C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1F7C

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZMW5

Base Structure: X-ray

Registration Date: 2023-09-21

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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2195981.823042
FMO2-HF: Nuclear repulsion	2118844.752293
FMO2-HF: Total energy	-77137.070749
FMO2-MP2: Total energy	-77359.268869

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:191:ALA)

Summations of interaction energy for fragment #1(A:191: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.
-10.96	-3.08	7.776	-6.489	-9.163	-0.021

Interaction energy analysis for fragmet #1(A:191:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : 0.029

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	193	LEU	0	0.030	0.031	3.889	-0.881	1.364	-0.016	-1.357	-0.873	0.005
4	A	194	ASP	-1	-0.785	-0.895	4.980	-0.116	0.009	-0.001	-0.003	-0.120	0.000
5	A	195	SER	0	0.008	0.009	7.533	0.068	0.068	0.000	0.000	0.000	0.000
6	A	196	ILE	0	0.005	0.005	4.351	-0.037	0.064	-0.001	-0.008	-0.092	0.000
7	A	197	GLY	0	-0.002	-0.002	4.358	0.133	0.188	-0.001	-0.013	-0.040	0.000
8	A	198	PHE	0	-0.001	-0.022	5.055	0.015	0.055	-0.001	-0.001	-0.037	0.000
9	A	199	SER	0	-0.013	-0.007	8.318	0.019	0.019	0.000	0.000	0.000	0.000
10	A	200	ILE	0	0.012	0.007	3.882	-0.069	0.070	0.001	-0.022	-0.117	0.000
11	A	201	ILE	0	-0.004	-0.004	7.802	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	202	LYS	1	0.947	0.979	9.954	-0.064	-0.064	0.000	0.000	0.000	0.000
13	A	203	LYS	1	0.782	0.884	10.587	-0.389	-0.389	0.000	0.000	0.000	0.000
14	A	204	CYS	0	-0.070	-0.040	10.465	0.029	0.029	0.000	0.000	0.000	0.000
15	A	205	ILE	0	-0.018	-0.007	12.849	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	206	HIS	0	0.023	0.004	15.691	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	207	ALA	0	-0.013	0.008	16.533	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	208	VAL	0	-0.049	-0.026	16.636	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	209	GLU	-1	-0.756	-0.875	19.242	0.025	0.025	0.000	0.000	0.000	0.000
20	A	210	THR	0	-0.024	-0.025	20.811	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	211	ARG	1	0.822	0.907	19.106	-0.256	-0.256	0.000	0.000	0.000	0.000
22	A	212	GLY	0	0.015	-0.006	21.699	0.011	0.011	0.000	0.000	0.000	0.000
23	A	213	ILE	0	0.027	0.029	22.525	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	214	ASN	0	0.051	0.020	23.908	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	215	GLU	-1	-0.923	-0.960	22.587	0.169	0.169	0.000	0.000	0.000	0.000
26	A	216	GLN	0	-0.040	-0.033	24.210	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	217	GLY	0	-0.011	-0.006	23.419	0.009	0.009	0.000	0.000	0.000	0.000
28	A	218	LEU	0	0.022	0.017	19.257	0.021	0.021	0.000	0.000	0.000	0.000
29	A	219	TYR	0	-0.005	-0.028	13.486	0.000	0.000	0.000	0.000	0.000	0.000
30	A	220	ARG	1	0.925	0.960	17.119	-0.069	-0.069	0.000	0.000	0.000	0.000
31	A	221	ILE	0	-0.007	0.002	19.486	0.013	0.013	0.000	0.000	0.000	0.000
32	A	222	VAL	0	-0.018	-0.010	15.745	0.026	0.026	0.000	0.000	0.000	0.000
33	A	223	GLY	0	0.024	0.019	16.393	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	224	VAL	0	0.021	0.000	17.590	0.006	0.006	0.000	0.000	0.000	0.000
35	A	225	ASN	0	0.081	0.035	13.155	0.139	0.139	0.000	0.000	0.000	0.000
36	A	226	SER	0	0.039	0.013	14.114	0.107	0.107	0.000	0.000	0.000	0.000
37	A	227	ARG	1	0.801	0.889	15.104	-0.330	-0.330	0.000	0.000	0.000	0.000
38	A	228	VAL	0	-0.003	0.010	10.814	0.024	0.024	0.000	0.000	0.000	0.000
39	A	229	GLN	0	0.028	0.003	9.022	0.434	0.434	0.000	0.000	0.000	0.000
40	A	230	LYS	1	0.949	0.991	10.173	-0.349	-0.349	0.000	0.000	0.000	0.000
41	A	231	LEU	0	0.037	0.029	11.457	0.004	0.004	0.000	0.000	0.000	0.000
42	A	232	LEU	0	0.008	0.004	5.870	-0.038	-0.038	0.000	0.000	0.000	0.000
43	A	233	SER	0	-0.068	-0.053	7.270	0.014	0.014	0.000	0.000	0.000	0.000
44	A	234	ILE	0	-0.086	-0.051	8.803	-0.152	-0.152	0.000	0.000	0.000	0.000
45	A	235	LEU	0	0.024	0.010	8.143	-0.047	-0.047	0.000	0.000	0.000	0.000
46	A	236	MET	0	-0.047	-0.019	2.298	-0.633	-0.667	2.410	-0.726	-1.650	-0.001
47	A	237	ASP	-1	-0.867	-0.948	6.313	0.223	0.223	0.000	0.000	0.000	0.000
48	A	238	PRO	0	-0.029	0.003	9.459	0.027	0.027	0.000	0.000	0.000	0.000
49	A	239	LYS	1	0.900	0.957	11.432	-0.762	-0.762	0.000	0.000	0.000	0.000
50	A	240	THR	0	-0.026	-0.029	14.714	-0.056	-0.056	0.000	0.000	0.000	0.000
51	A	241	ALA	0	-0.035	0.003	14.379	0.012	0.012	0.000	0.000	0.000	0.000
52	A	242	THR	0	0.033	-0.017	16.459	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	243	GLU	-1	-0.845	-0.891	12.036	0.478	0.478	0.000	0.000	0.000	0.000
54	A	244	THR	0	-0.014	-0.018	13.798	0.016	0.016	0.000	0.000	0.000	0.000
55	A	245	GLU	-1	-0.857	-0.906	14.944	0.175	0.175	0.000	0.000	0.000	0.000
56	A	246	THR	0	0.015	0.009	15.354	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	247	GLU	-1	-0.881	-0.922	15.620	0.189	0.189	0.000	0.000	0.000	0.000
58	A	248	ILE	0	-0.028	-0.018	12.847	0.024	0.024	0.000	0.000	0.000	0.000
59	A	249	CYS	0	0.006	-0.001	16.707	-0.041	-0.041	0.000	0.000	0.000	0.000
60	A	250	ALA	0	0.072	0.009	19.757	0.023	0.023	0.000	0.000	0.000	0.000
61	A	251	GLU	-1	-0.873	-0.917	20.442	0.287	0.287	0.000	0.000	0.000	0.000
62	A	252	TRP	0	-0.054	-0.011	15.865	0.048	0.048	0.000	0.000	0.000	0.000
63	A	253	GLU	-1	-0.734	-0.847	19.053	0.315	0.315	0.000	0.000	0.000	0.000
64	A	254	ILE	0	0.085	0.058	18.228	0.052	0.052	0.000	0.000	0.000	0.000
65	A	255	LYS	1	0.928	0.974	17.376	-0.244	-0.244	0.000	0.000	0.000	0.000
66	A	256	THR	0	-0.063	-0.041	15.111	0.031	0.031	0.000	0.000	0.000	0.000
67	A	257	ILE	0	0.032	0.022	13.719	0.106	0.106	0.000	0.000	0.000	0.000
68	A	258	THR	0	-0.011	-0.026	12.562	0.065	0.065	0.000	0.000	0.000	0.000
69	A	259	SER	0	-0.004	-0.023	12.706	-0.039	-0.039	0.000	0.000	0.000	0.000
70	A	260	ALA	0	0.009	0.024	9.583	0.105	0.105	0.000	0.000	0.000	0.000
71	A	261	LEU	0	0.044	0.029	7.834	0.324	0.324	0.000	0.000	0.000	0.000
72	A	262	LYS	1	0.819	0.893	7.866	-0.341	-0.341	0.000	0.000	0.000	0.000
73	A	263	THR	0	-0.059	-0.045	7.844	-0.054	-0.054	0.000	0.000	0.000	0.000
74	A	264	TYR	0	0.073	0.020	2.353	-2.453	-0.854	1.430	-0.994	-2.036	-0.006
75	A	265	LEU	0	0.019	0.001	3.467	-2.143	-1.676	0.020	-0.239	-0.247	-0.002
76	A	266	ARG	1	0.904	0.953	6.047	-0.610	-0.610	0.000	0.000	0.000	0.000
77	A	267	MET	0	-0.029	-0.004	2.462	-1.843	-0.604	1.614	-1.185	-1.667	0.005
78	A	268	LEU	0	-0.024	0.018	2.378	-6.430	-4.721	2.314	-1.955	-2.068	-0.022
79	A	269	PRO	0	0.008	0.010	3.519	1.483	1.678	0.007	0.014	-0.216	0.000
80	A	270	GLY	0	-0.006	-0.001	6.291	0.603	0.603	0.000	0.000	0.000	0.000
81	A	271	PRO	0	-0.045	0.002	7.890	-0.252	-0.252	0.000	0.000	0.000	0.000
82	A	272	LEU	0	0.030	0.023	9.134	-0.053	-0.053	0.000	0.000	0.000	0.000
83	A	273	MET	0	0.008	0.006	10.595	0.043	0.043	0.000	0.000	0.000	0.000
84	A	274	MET	0	-0.009	-0.005	12.890	0.064	0.064	0.000	0.000	0.000	0.000
85	A	275	TYR	0	0.049	0.004	11.847	0.035	0.035	0.000	0.000	0.000	0.000
86	A	276	GLN	0	-0.029	-0.007	15.871	0.014	0.014	0.000	0.000	0.000	0.000
87	A	277	PHE	0	0.026	0.010	17.648	0.043	0.043	0.000	0.000	0.000	0.000
88	A	278	GLN	0	0.016	0.011	15.088	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	279	ARG	1	0.841	0.893	19.132	0.254	0.254	0.000	0.000	0.000	0.000
90	A	280	SER	0	0.012	0.009	22.550	0.027	0.027	0.000	0.000	0.000	0.000
91	A	281	PHE	0	0.058	0.012	18.390	0.020	0.020	0.000	0.000	0.000	0.000
92	A	282	ILE	0	-0.012	0.003	21.097	0.021	0.021	0.000	0.000	0.000	0.000
93	A	283	LYS	1	0.855	0.914	24.083	0.165	0.165	0.000	0.000	0.000	0.000
94	A	284	ALA	0	-0.015	-0.005	25.430	0.013	0.013	0.000	0.000	0.000	0.000
95	A	285	ALA	0	0.027	-0.005	24.838	0.013	0.013	0.000	0.000	0.000	0.000
96	A	286	LYS	1	0.783	0.879	26.917	0.125	0.125	0.000	0.000	0.000	0.000
97	A	287	LEU	0	-0.053	-0.001	29.955	0.008	0.008	0.000	0.000	0.000	0.000
98	A	288	GLU	-1	-0.857	-0.933	32.368	-0.063	-0.063	0.000	0.000	0.000	0.000
99	A	289	ASN	0	-0.061	-0.035	35.319	0.005	0.005	0.000	0.000	0.000	0.000
100	A	290	GLN	0	0.107	0.046	30.172	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	291	GLU	-1	-0.835	-0.911	31.658	-0.069	-0.069	0.000	0.000	0.000	0.000
102	A	292	SER	0	-0.015	0.001	32.074	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	293	ARG	1	0.817	0.923	28.428	0.068	0.068	0.000	0.000	0.000	0.000
104	A	294	VAL	0	0.013	0.009	27.488	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	295	SER	0	-0.011	-0.013	27.492	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	296	GLU	-1	-0.814	-0.899	27.517	-0.168	-0.168	0.000	0.000	0.000	0.000
107	A	297	ILE	0	-0.002	0.000	22.265	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	298	HIS	0	-0.004	0.009	23.209	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	299	SER	0	0.054	0.019	24.344	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	300	LEU	0	-0.096	-0.021	21.975	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	301	VAL	0	0.030	0.013	19.164	-0.033	-0.033	0.000	0.000	0.000	0.000
112	A	302	HIS	0	-0.033	-0.021	20.146	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	303	ARG	1	0.810	0.883	22.337	0.194	0.194	0.000	0.000	0.000	0.000
114	A	304	LEU	0	-0.037	0.011	15.831	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	305	PRO	0	0.022	0.003	14.845	0.037	0.037	0.000	0.000	0.000	0.000
116	A	306	GLU	-1	-0.756	-0.858	16.075	-0.288	-0.288	0.000	0.000	0.000	0.000
117	A	307	LYS	1	0.878	0.932	10.048	0.867	0.867	0.000	0.000	0.000	0.000
118	A	308	ASN	0	-0.001	-0.017	11.570	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	309	ARG	1	0.863	0.917	12.932	0.318	0.318	0.000	0.000	0.000	0.000
120	A	310	GLN	0	-0.029	-0.029	14.630	0.027	0.027	0.000	0.000	0.000	0.000
121	A	311	MET	0	-0.027	-0.011	7.207	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	312	LEU	0	-0.009	-0.007	12.323	0.051	0.051	0.000	0.000	0.000	0.000
123	A	313	HIS	0	0.007	0.007	14.326	0.046	0.046	0.000	0.000	0.000	0.000
124	A	314	LEU	0	-0.007	-0.003	13.084	0.036	0.036	0.000	0.000	0.000	0.000
125	A	315	LEU	0	-0.017	-0.010	10.461	0.047	0.047	0.000	0.000	0.000	0.000
126	A	316	MET	0	-0.035	-0.012	14.844	0.040	0.040	0.000	0.000	0.000	0.000
127	A	317	ASN	0	0.034	0.003	18.272	0.033	0.033	0.000	0.000	0.000	0.000
128	A	318	HIS	0	-0.036	-0.015	16.191	0.042	0.042	0.000	0.000	0.000	0.000
129	A	319	LEU	0	-0.014	-0.023	15.502	0.019	0.019	0.000	0.000	0.000	0.000
130	A	320	ALA	0	0.028	0.018	19.430	0.009	0.009	0.000	0.000	0.000	0.000
131	A	321	LYS	1	0.838	0.927	20.541	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	322	VAL	0	-0.062	-0.031	19.576	0.011	0.011	0.000	0.000	0.000	0.000
133	A	323	ALA	0	0.011	0.015	22.880	0.005	0.005	0.000	0.000	0.000	0.000
134	A	324	ASP	-1	-0.905	-0.936	24.902	0.008	0.008	0.000	0.000	0.000	0.000
135	A	325	ASN	0	-0.037	-0.027	26.412	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	326	HIS	0	0.018	0.010	27.298	0.008	0.008	0.000	0.000	0.000	0.000
137	A	327	LYS	1	0.849	0.906	28.180	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	328	GLN	0	0.001	0.014	29.183	0.006	0.006	0.000	0.000	0.000	0.000
139	A	329	ASN	0	0.043	0.014	24.392	0.000	0.000	0.000	0.000	0.000	0.000
140	A	330	LEU	0	-0.005	0.000	25.504	0.007	0.007	0.000	0.000	0.000	0.000
141	A	331	MET	0	-0.113	-0.012	20.693	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	332	THR	0	0.084	0.035	24.261	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	333	VAL	0	0.072	0.037	23.686	0.004	0.004	0.000	0.000	0.000	0.000
144	A	334	ALA	0	0.054	0.033	22.956	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	335	ASN	0	-0.085	-0.046	23.343	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	336	LEU	0	-0.012	-0.002	18.830	0.012	0.012	0.000	0.000	0.000	0.000
147	A	337	GLY	0	0.062	0.026	18.703	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	338	VAL	0	-0.018	-0.017	19.350	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	339	VAL	0	-0.049	-0.009	15.480	0.000	0.000	0.000	0.000	0.000	0.000
150	A	340	PHE	0	0.001	-0.019	12.192	0.003	0.003	0.000	0.000	0.000	0.000
151	A	341	GLY	0	0.069	0.041	14.568	-0.056	-0.056	0.000	0.000	0.000	0.000
152	A	342	PRO	0	-0.039	-0.022	15.455	-0.054	-0.054	0.000	0.000	0.000	0.000
153	A	343	THR	0	-0.099	-0.044	10.008	0.006	0.006	0.000	0.000	0.000	0.000
154	A	344	LEU	0	-0.021	-0.015	10.233	-0.146	-0.146	0.000	0.000	0.000	0.000
155	A	345	LEU	0	-0.021	0.002	12.216	-0.089	-0.089	0.000	0.000	0.000	0.000
156	A	346	ARG	1	0.856	0.920	6.324	1.280	1.280	0.000	0.000	0.000	0.000
157	A	347	PRO	0	0.037	0.007	13.793	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	348	GLN	0	-0.031	-0.025	16.526	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	349	GLU	-1	-0.824	-0.888	17.504	-0.246	-0.246	0.000	0.000	0.000	0.000
160	A	350	GLU	-1	-0.840	-0.898	19.165	-0.170	-0.170	0.000	0.000	0.000	0.000
161	A	351	THR	0	-0.060	-0.035	21.258	0.017	0.017	0.000	0.000	0.000	0.000
162	A	352	VAL	0	0.030	0.015	23.568	0.013	0.013	0.000	0.000	0.000	0.000
163	A	353	ALA	0	0.021	0.000	26.895	0.003	0.003	0.000	0.000	0.000	0.000
164	A	354	ALA	0	0.040	0.026	24.220	0.005	0.005	0.000	0.000	0.000	0.000
165	A	355	ILE	0	0.022	0.014	24.220	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	356	MET	0	-0.022	-0.013	25.636	0.008	0.008	0.000	0.000	0.000	0.000
167	A	357	ASP	-1	-0.802	-0.887	24.681	-0.114	-0.114	0.000	0.000	0.000	0.000
168	A	358	ILE	0	0.009	0.007	20.414	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	359	LYS	1	0.909	0.946	22.149	0.067	0.067	0.000	0.000	0.000	0.000
170	A	360	PHE	0	0.038	0.002	24.349	0.005	0.005	0.000	0.000	0.000	0.000
171	A	361	GLN	0	-0.030	-0.020	16.723	-0.024	-0.024	0.000	0.000	0.000	0.000
172	A	362	ASN	0	0.000	0.004	19.869	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	363	ILE	0	0.051	0.031	21.535	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	364	VAL	0	-0.007	0.002	19.439	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	365	ILE	0	-0.023	-0.009	16.085	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	366	GLU	-1	-0.866	-0.953	19.819	-0.053	-0.053	0.000	0.000	0.000	0.000
177	A	367	ILE	0	0.013	0.012	23.166	0.006	0.006	0.000	0.000	0.000	0.000
178	A	368	LEU	0	-0.014	-0.013	18.213	0.000	0.000	0.000	0.000	0.000	0.000
179	A	369	ILE	0	0.007	-0.003	19.341	0.003	0.003	0.000	0.000	0.000	0.000
180	A	370	GLU	-1	-0.939	-0.969	22.062	-0.045	-0.045	0.000	0.000	0.000	0.000
181	A	371	ASN	0	-0.047	-0.031	24.952	0.008	0.008	0.000	0.000	0.000	0.000
182	A	372	HIS	0	-0.009	-0.001	21.607	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	373	GLU	-1	-0.842	-0.906	23.420	-0.073	-0.073	0.000	0.000	0.000	0.000
184	A	374	LYS	1	0.827	0.897	26.205	0.097	0.097	0.000	0.000	0.000	0.000
185	A	375	ILE	0	-0.003	0.001	21.858	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	376	PHE	0	-0.026	-0.027	18.137	-0.024	-0.024	0.000	0.000	0.000	0.000
187	A	377	ASN	0	-0.019	-0.002	22.742	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	378	THR	0	-0.050	-0.034	25.716	0.010	0.010	0.000	0.000	0.000	0.000
189	A	379	VAL	0	0.018	0.009	26.640	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	380	PRO	0	-0.035	0.007	26.702	0.008	0.008	0.000	0.000	0.000	0.000
191	A	381	GLU	-1	-0.853	-0.918	29.467	-0.097	-0.097	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:191:ALA)