FMO DATABASE

FMODB ID: YZY92

Calculation Name: 3CGU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CGU

Chain ID: A

ChEMBL ID:

UniProt ID: Q00805

Base Structure: X-ray

Registration Date: 2023-06-21

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	199
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2382666.806151
FMO2-HF: Nuclear repulsion	2296002.94829
FMO2-HF: Total energy	-86663.857862
FMO2-MP2: Total energy	-86904.6299

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:98:ARG)

Summations of interaction energy for fragment #1(A:98:ARG)

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.
23.331	25.121	0	-0.86	-0.93	0.004

Interaction energy analysis for fragmet #1(A:98:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.889 / q_NPA : 0.931

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].	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	100	VAL	0	-0.019	-0.006	3.721	5.037	6.827	-0.860	-0.930	0.004
4	A	101	ARG	1	0.952	0.983	6.503	21.153	21.153	0.000	0.000	0.000
5	A	102	ILE	0	0.003	0.002	7.110	2.653	2.653	0.000	0.000	0.000
6	A	103	LEU	0	-0.022	-0.004	9.101	0.193	0.193	0.000	0.000	0.000
7	A	104	TYR	0	-0.005	-0.028	11.036	-0.719	-0.719	0.000	0.000	0.000
8	A	105	GLN	0	-0.031	-0.011	15.415	0.707	0.707	0.000	0.000	0.000
9	A	106	VAL	0	-0.030	-0.017	18.548	0.725	0.725	0.000	0.000	0.000
10	A	107	GLY	0	-0.004	0.008	18.061	-0.501	-0.501	0.000	0.000	0.000
11	A	108	ASP	-1	-0.984	-0.991	13.628	-16.387	-16.387	0.000	0.000	0.000
12	A	109	SER	0	0.007	-0.008	12.713	-1.483	-1.483	0.000	0.000	0.000
13	A	110	GLU	-1	-0.777	-0.860	12.982	-19.177	-19.177	0.000	0.000	0.000
14	A	111	GLU	-1	-0.873	-0.930	15.631	-12.977	-12.977	0.000	0.000	0.000
15	A	112	ASP	-1	-0.821	-0.904	17.511	-13.859	-13.859	0.000	0.000	0.000
16	A	113	LEU	0	-0.072	-0.016	16.733	0.471	0.471	0.000	0.000	0.000
17	A	114	PRO	0	0.021	0.020	20.410	0.169	0.169	0.000	0.000	0.000
18	A	115	VAL	0	-0.003	-0.008	22.411	-0.598	-0.598	0.000	0.000	0.000
19	A	116	CYS	0	-0.014	0.016	19.149	0.761	0.761	0.000	0.000	0.000
20	A	117	ALA	0	0.051	0.033	25.230	0.263	0.263	0.000	0.000	0.000
21	A	118	PRO	0	-0.018	-0.039	27.734	-0.368	-0.368	0.000	0.000	0.000
22	A	119	ASN	0	-0.061	-0.032	28.109	-0.032	-0.032	0.000	0.000	0.000
23	A	120	ALA	0	0.046	0.045	25.768	0.033	0.033	0.000	0.000	0.000
24	A	121	VAL	0	-0.075	-0.043	21.252	-0.394	-0.394	0.000	0.000	0.000
25	A	122	CYS	0	0.067	0.006	15.797	0.552	0.552	0.000	0.000	0.000
26	A	123	SER	0	0.003	-0.002	15.210	-0.454	-0.454	0.000	0.000	0.000
27	A	124	LYS	1	0.801	0.903	17.766	14.081	14.081	0.000	0.000	0.000
28	A	125	ILE	0	0.004	-0.004	14.064	-0.976	-0.976	0.000	0.000	0.000
29	A	126	ASP	-1	-0.815	-0.903	15.918	-13.900	-13.900	0.000	0.000	0.000
30	A	127	LEU	0	-0.031	-0.038	14.945	-1.404	-1.404	0.000	0.000	0.000
31	A	128	TYR	0	-0.031	-0.007	17.417	0.339	0.339	0.000	0.000	0.000
32	A	129	GLU	-1	-0.875	-0.935	16.891	-15.134	-15.134	0.000	0.000	0.000
33	A	130	THR	0	-0.026	-0.019	10.851	-1.184	-1.184	0.000	0.000	0.000
34	A	131	PRO	0	-0.011	-0.004	11.300	0.150	0.150	0.000	0.000	0.000
35	A	132	TRP	0	-0.036	-0.017	10.965	-1.513	-1.513	0.000	0.000	0.000
36	A	133	ILE	0	-0.021	-0.018	10.177	1.232	1.232	0.000	0.000	0.000
37	A	134	GLU	-1	-0.777	-0.859	12.398	-15.396	-15.396	0.000	0.000	0.000
38	A	135	ARG	1	0.745	0.830	12.335	19.895	19.895	0.000	0.000	0.000
39	A	136	GLN	0	-0.085	-0.058	15.706	1.198	1.198	0.000	0.000	0.000
40	A	138	ARG	1	0.862	0.939	18.160	13.058	13.058	0.000	0.000	0.000
41	A	139	CYS	0	0.051	0.017	19.954	-0.032	-0.032	0.000	0.000	0.000
42	A	140	PRO	0	0.033	0.026	21.992	-0.054	-0.054	0.000	0.000	0.000
43	A	141	ASP	-1	-0.873	-0.931	23.562	-13.539	-13.539	0.000	0.000	0.000
44	A	142	GLY	0	-0.064	-0.020	24.456	0.547	0.547	0.000	0.000	0.000
45	A	143	ARG	1	0.787	0.863	21.607	13.245	13.245	0.000	0.000	0.000
46	A	144	THR	0	0.077	0.033	16.559	-0.025	-0.025	0.000	0.000	0.000
47	A	261	PRO	0	-0.035	-0.009	14.627	-1.526	-1.526	0.000	0.000	0.000
48	A	262	SER	0	0.030	0.004	11.137	0.761	0.761	0.000	0.000	0.000
49	A	263	SER	0	-0.014	0.010	11.286	-2.087	-2.087	0.000	0.000	0.000
50	A	264	LEU	0	0.078	0.037	10.523	1.647	1.647	0.000	0.000	0.000
51	A	265	GLY	0	0.002	0.018	13.411	1.328	1.328	0.000	0.000	0.000
52	A	266	VAL	0	-0.017	-0.052	15.894	0.253	0.253	0.000	0.000	0.000
53	A	267	GLU	-1	-0.850	-0.925	17.178	-15.883	-15.883	0.000	0.000	0.000
54	A	268	ASP	-1	-0.800	-0.859	16.467	-17.790	-17.790	0.000	0.000	0.000
55	A	269	GLY	0	0.002	0.005	18.591	0.466	0.466	0.000	0.000	0.000
56	A	270	HIS	0	-0.027	-0.018	19.600	1.223	1.223	0.000	0.000	0.000
57	A	271	THR	0	-0.032	-0.014	18.805	-0.555	-0.555	0.000	0.000	0.000
58	A	272	ILE	0	-0.010	-0.002	21.100	0.669	0.669	0.000	0.000	0.000
59	A	273	ALA	0	0.003	0.003	21.657	-0.417	-0.417	0.000	0.000	0.000
60	A	274	ASP	-1	-0.752	-0.875	23.010	-10.728	-10.728	0.000	0.000	0.000
61	A	275	LYS	1	0.760	0.868	24.490	10.678	10.678	0.000	0.000	0.000
62	A	276	THR	0	0.026	0.023	21.452	0.040	0.040	0.000	0.000	0.000
63	A	277	ARG	1	0.827	0.895	19.928	12.890	12.890	0.000	0.000	0.000
64	A	278	HIS	1	0.759	0.869	16.938	17.321	17.321	0.000	0.000	0.000
65	A	279	TYR	0	0.060	0.047	19.722	-0.331	-0.331	0.000	0.000	0.000
66	A	280	LYS	1	0.770	0.872	15.555	19.408	19.408	0.000	0.000	0.000
67	A	281	MET	0	0.047	0.027	19.948	0.367	0.367	0.000	0.000	0.000
68	A	283	GLN	0	0.039	0.013	22.927	0.109	0.109	0.000	0.000	0.000
69	A	284	PRO	0	0.021	0.012	24.277	-0.117	-0.117	0.000	0.000	0.000
70	A	285	VAL	0	0.029	0.012	23.927	0.631	0.631	0.000	0.000	0.000
71	A	286	HIS	0	0.006	-0.006	26.639	0.653	0.653	0.000	0.000	0.000
72	A	287	LYS	1	0.878	0.942	28.485	11.337	11.337	0.000	0.000	0.000
73	A	288	LEU	0	0.024	0.036	28.121	0.311	0.311	0.000	0.000	0.000
74	A	289	PRO	0	0.038	0.029	31.873	-0.025	-0.025	0.000	0.000	0.000
75	A	290	VAL	0	-0.016	-0.001	33.121	-0.199	-0.199	0.000	0.000	0.000
76	A	291	CYS	0	-0.065	-0.029	32.877	0.511	0.511	0.000	0.000	0.000
77	A	292	LYS	1	0.796	0.892	37.400	8.058	8.058	0.000	0.000	0.000
78	A	293	HIS	0	0.026	0.038	40.758	0.238	0.238	0.000	0.000	0.000
79	A	294	PHE	0	-0.018	-0.029	42.034	-0.189	-0.189	0.000	0.000	0.000
80	A	295	ARG	1	0.826	0.897	39.524	8.012	8.012	0.000	0.000	0.000
81	A	296	ASP	-1	-0.720	-0.846	38.760	-7.914	-7.914	0.000	0.000	0.000
82	A	297	TYR	0	-0.025	-0.028	36.036	-0.101	-0.101	0.000	0.000	0.000
83	A	298	THR	0	-0.027	-0.045	31.451	-0.132	-0.132	0.000	0.000	0.000
84	A	299	TRP	0	0.032	-0.003	27.428	-0.300	-0.300	0.000	0.000	0.000
85	A	300	THR	0	-0.050	-0.018	31.477	0.335	0.335	0.000	0.000	0.000
86	A	301	LEU	0	0.002	0.019	26.007	-0.093	-0.093	0.000	0.000	0.000
87	A	302	THR	0	-0.005	-0.017	29.546	0.494	0.494	0.000	0.000	0.000
88	A	303	THR	0	0.017	0.006	29.322	-0.262	-0.262	0.000	0.000	0.000
89	A	304	ALA	0	0.073	0.015	30.841	0.333	0.333	0.000	0.000	0.000
90	A	305	ALA	0	-0.017	-0.010	31.819	-0.197	-0.197	0.000	0.000	0.000
91	A	306	GLU	-1	-0.938	-0.962	32.948	-8.105	-8.105	0.000	0.000	0.000
92	A	307	LEU	0	-0.050	-0.016	29.061	-0.120	-0.120	0.000	0.000	0.000
93	A	308	ASN	0	-0.022	-0.007	24.707	0.082	0.082	0.000	0.000	0.000
94	A	309	VAL	0	0.019	0.016	23.106	-0.466	-0.466	0.000	0.000	0.000
95	A	310	THR	0	-0.053	-0.036	24.200	0.499	0.499	0.000	0.000	0.000
96	A	311	GLU	-1	-0.771	-0.889	24.967	-11.477	-11.477	0.000	0.000	0.000
97	A	312	GLN	0	-0.028	-0.017	24.817	0.206	0.206	0.000	0.000	0.000
98	A	313	ILE	0	0.023	0.019	26.997	-0.331	-0.331	0.000	0.000	0.000
99	A	314	VAL	0	-0.019	-0.021	27.068	0.247	0.247	0.000	0.000	0.000
100	A	315	HIS	0	-0.014	-0.019	30.207	0.133	0.133	0.000	0.000	0.000
101	A	317	ARG	1	0.861	0.948	28.500	10.191	10.191	0.000	0.000	0.000
102	A	318	CYS	0	0.066	0.031	31.191	0.190	0.190	0.000	0.000	0.000
103	A	319	PRO	0	0.017	0.001	32.129	-0.199	-0.199	0.000	0.000	0.000
104	A	320	ARG	1	0.975	0.984	30.766	9.706	9.706	0.000	0.000	0.000
105	A	321	ASN	0	-0.017	-0.016	31.007	0.223	0.223	0.000	0.000	0.000
106	A	322	SER	0	-0.053	-0.007	31.991	0.180	0.180	0.000	0.000	0.000
107	A	323	VAL	0	0.029	0.006	30.450	-0.310	-0.310	0.000	0.000	0.000
108	A	324	THR	0	-0.021	-0.021	29.134	0.454	0.454	0.000	0.000	0.000
109	A	325	TYR	0	-0.030	-0.004	31.961	-0.034	-0.034	0.000	0.000	0.000
110	A	326	LEU	0	0.044	0.039	32.015	0.092	0.092	0.000	0.000	0.000
111	A	327	THR	0	-0.052	-0.045	34.066	0.258	0.258	0.000	0.000	0.000
112	A	328	LYS	1	0.869	0.936	36.983	7.707	7.707	0.000	0.000	0.000
113	A	329	ARG	1	0.885	0.959	35.739	7.729	7.729	0.000	0.000	0.000
114	A	330	GLU	-1	-0.872	-0.922	37.853	-7.561	-7.561	0.000	0.000	0.000
115	A	331	PRO	0	0.065	0.020	38.152	-0.218	-0.218	0.000	0.000	0.000
116	A	332	ILE	0	-0.015	0.011	34.688	0.009	0.009	0.000	0.000	0.000
117	A	333	GLY	0	0.017	-0.004	38.304	-0.008	-0.008	0.000	0.000	0.000
118	A	334	ASN	0	-0.033	-0.017	41.664	-0.060	-0.060	0.000	0.000	0.000
119	A	335	ASP	-1	-0.873	-0.908	39.376	-7.581	-7.581	0.000	0.000	0.000
120	A	336	SER	0	0.009	-0.008	36.642	-0.047	-0.047	0.000	0.000	0.000
121	A	337	PRO	0	0.011	0.020	37.734	-0.007	-0.007	0.000	0.000	0.000
122	A	338	GLY	0	0.038	0.007	35.466	-0.256	-0.256	0.000	0.000	0.000
123	A	339	TYR	0	-0.071	-0.044	34.623	0.305	0.305	0.000	0.000	0.000
124	A	340	ARG	1	0.810	0.896	33.747	7.938	7.938	0.000	0.000	0.000
125	A	341	TYR	0	0.011	0.003	31.857	0.351	0.351	0.000	0.000	0.000
126	A	342	LEU	0	0.008	0.005	33.062	-0.280	-0.280	0.000	0.000	0.000
127	A	343	PHE	0	0.021	0.008	29.722	0.064	0.064	0.000	0.000	0.000
128	A	344	ALA	0	0.023	0.001	33.891	0.076	0.076	0.000	0.000	0.000
129	A	346	SER	0	0.059	0.035	35.414	0.231	0.231	0.000	0.000	0.000
130	A	347	PRO	0	-0.048	-0.022	37.335	-0.057	-0.057	0.000	0.000	0.000
131	A	348	LEU	0	0.039	0.028	38.528	-0.005	-0.005	0.000	0.000	0.000
132	A	349	THR	0	0.006	0.001	40.086	0.098	0.098	0.000	0.000	0.000
133	A	350	ARG	1	0.918	0.963	43.715	6.866	6.866	0.000	0.000	0.000
134	A	351	LEU	0	0.041	0.018	45.957	0.186	0.186	0.000	0.000	0.000
135	A	352	ARG	1	0.953	0.973	48.647	5.924	5.924	0.000	0.000	0.000
136	A	353	CYS	0	-0.058	0.013	42.908	-0.033	-0.033	0.000	0.000	0.000
137	A	354	GLN	0	-0.005	-0.016	50.941	0.241	0.241	0.000	0.000	0.000
138	A	355	ARG	1	1.005	0.988	52.080	5.445	5.445	0.000	0.000	0.000
139	A	356	LYS	1	0.967	0.977	49.631	6.210	6.210	0.000	0.000	0.000
140	A	357	GLN	0	0.058	0.044	47.201	-0.009	-0.009	0.000	0.000	0.000
141	A	358	PRO	0	0.013	0.008	43.784	0.093	0.093	0.000	0.000	0.000
142	A	359	CYS	0	0.006	-0.017	45.467	-0.063	-0.063	0.000	0.000	0.000
143	A	360	LYS	1	0.851	0.916	41.485	7.197	7.197	0.000	0.000	0.000
144	A	361	LEU	0	0.009	0.003	37.544	0.121	0.121	0.000	0.000	0.000
145	A	362	PHE	0	-0.013	0.004	37.559	-0.172	-0.172	0.000	0.000	0.000
146	A	363	THR	0	-0.034	-0.034	31.574	0.014	0.014	0.000	0.000	0.000
147	A	364	VAL	0	0.021	0.021	32.910	-0.169	-0.169	0.000	0.000	0.000
148	A	365	ARG	1	0.889	0.917	26.701	10.894	10.894	0.000	0.000	0.000
149	A	366	LYS	1	0.844	0.916	28.848	9.631	9.631	0.000	0.000	0.000
150	A	367	ARG	1	0.801	0.886	21.922	12.594	12.594	0.000	0.000	0.000
151	A	368	GLN	0	0.019	0.009	22.906	-0.274	-0.274	0.000	0.000	0.000
152	A	369	GLU	-1	-0.925	-0.955	25.672	-9.501	-9.501	0.000	0.000	0.000
153	A	370	PHE	0	-0.011	-0.011	28.443	0.364	0.364	0.000	0.000	0.000
154	A	371	LEU	0	-0.017	-0.002	25.281	0.087	0.087	0.000	0.000	0.000
155	A	372	ASP	-1	-0.783	-0.871	28.060	-9.780	-9.780	0.000	0.000	0.000
156	A	373	GLU	-1	-0.797	-0.872	26.506	-11.435	-11.435	0.000	0.000	0.000
157	A	374	VAL	0	0.018	-0.004	30.232	0.127	0.127	0.000	0.000	0.000
158	A	375	ASN	0	-0.059	-0.008	29.663	-0.085	-0.085	0.000	0.000	0.000
159	A	376	ILE	0	0.043	0.010	33.580	0.223	0.223	0.000	0.000	0.000
160	A	377	ASN	0	0.019	0.016	34.334	0.033	0.033	0.000	0.000	0.000
161	A	378	SER	0	0.017	-0.002	38.218	0.250	0.250	0.000	0.000	0.000
162	A	379	LEU	0	-0.060	-0.016	39.249	-0.103	-0.103	0.000	0.000	0.000
163	A	381	GLN	0	0.018	0.026	46.537	-0.137	-0.137	0.000	0.000	0.000
164	A	382	CYS	0	-0.042	-0.046	48.983	0.084	0.084	0.000	0.000	0.000
165	A	383	PRO	0	0.035	0.022	52.127	0.021	0.021	0.000	0.000	0.000
166	A	384	LYS	1	0.909	0.945	55.652	5.727	5.727	0.000	0.000	0.000
167	A	385	GLY	0	0.090	0.045	58.585	0.023	0.023	0.000	0.000	0.000
168	A	386	HIS	0	-0.032	-0.018	54.928	0.024	0.024	0.000	0.000	0.000
169	A	387	ARG	1	0.769	0.858	51.977	5.749	5.749	0.000	0.000	0.000
170	A	389	PRO	0	-0.029	0.000	46.157	-0.041	-0.041	0.000	0.000	0.000
171	A	390	SER	0	-0.034	-0.021	44.813	-0.168	-0.168	0.000	0.000	0.000
172	A	391	HIS	0	0.060	0.026	41.861	-0.316	-0.316	0.000	0.000	0.000
173	A	392	HIS	0	0.041	0.009	38.235	0.176	0.176	0.000	0.000	0.000
174	A	393	THR	0	0.007	0.005	41.836	0.065	0.065	0.000	0.000	0.000
175	A	394	GLN	0	0.010	0.031	44.399	0.078	0.078	0.000	0.000	0.000
176	A	395	SER	0	0.062	0.020	47.386	-0.055	-0.055	0.000	0.000	0.000
177	A	396	GLY	0	0.033	0.002	50.125	0.003	0.003	0.000	0.000	0.000
178	A	397	VAL	0	-0.052	-0.029	43.384	-0.078	-0.078	0.000	0.000	0.000
179	A	398	ILE	0	-0.009	0.010	44.711	0.107	0.107	0.000	0.000	0.000
180	A	399	ALA	0	0.040	0.010	40.780	-0.152	-0.152	0.000	0.000	0.000
181	A	400	GLY	0	-0.037	-0.022	40.064	0.166	0.166	0.000	0.000	0.000
182	A	401	GLU	-1	-0.809	-0.889	36.228	-7.874	-7.874	0.000	0.000	0.000
183	A	402	SER	0	-0.002	-0.028	34.682	-0.069	-0.069	0.000	0.000	0.000
184	A	403	PHE	0	0.007	0.000	26.610	0.134	0.134	0.000	0.000	0.000
185	A	404	LEU	0	0.061	0.003	29.590	-0.249	-0.249	0.000	0.000	0.000
186	A	405	GLU	-1	-0.852	-0.890	22.664	-12.774	-12.774	0.000	0.000	0.000
187	A	406	ASP	-1	-0.827	-0.890	24.139	-12.576	-12.576	0.000	0.000	0.000
188	A	407	ASN	0	-0.042	-0.016	25.618	0.298	0.298	0.000	0.000	0.000
189	A	408	ILE	0	-0.056	-0.032	27.829	0.138	0.138	0.000	0.000	0.000
190	A	409	GLN	0	0.021	0.038	30.626	0.167	0.167	0.000	0.000	0.000
191	A	410	THR	0	-0.053	-0.035	34.391	0.036	0.036	0.000	0.000	0.000
192	A	411	TYR	0	0.034	0.015	36.671	0.136	0.136	0.000	0.000	0.000
193	A	412	SER	0	-0.002	0.006	40.324	-0.193	-0.193	0.000	0.000	0.000
194	A	413	GLY	0	0.026	0.019	43.004	0.137	0.137	0.000	0.000	0.000
195	A	414	TYR	0	-0.010	-0.014	45.670	-0.074	-0.074	0.000	0.000	0.000
196	A	416	MET	0	0.078	0.055	51.789	0.076	0.076	0.000	0.000	0.000
197	A	417	ALA	0	0.028	0.005	53.740	0.001	0.001	0.000	0.000	0.000
198	A	418	ASN	0	-0.036	-0.020	56.710	-0.146	-0.146	0.000	0.000	0.000
199	A	419	ASP	-1	-0.820	-0.868	57.166	-5.419	-5.419	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:98:ARG)