FMO DATABASE

FMODB ID: M37JZ

Calculation Name: 4ZG0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZG0

Chain ID: A

ChEMBL ID:

UniProt ID: Q8VHN8

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	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2172216.837985
FMO2-HF: Nuclear repulsion	2095094.714961
FMO2-HF: Total energy	-77122.123023
FMO2-MP2: Total energy	-77346.476009

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:8:GLU)

Summations of interaction energy for fragment #1(A:8:GLU)

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.
-145.851	-151.821	26.177	-11.844	-8.363	0.085

Interaction energy analysis for fragmet #1(A:8:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.910 / q_NPA : -0.943

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	10	LYS	1	0.930	0.966	3.572	-25.455	-23.899	0.003	-0.760	-0.800	0.002
4	A	11	GLN	0	0.037	0.019	5.195	-6.904	-6.904	0.000	0.000	0.000	0.000
5	A	12	ILE	0	-0.069	-0.037	7.261	-1.893	-1.893	0.000	0.000	0.000	0.000
6	A	13	SER	0	0.008	-0.022	10.877	0.570	0.570	0.000	0.000	0.000	0.000
7	A	14	ARG	1	0.830	0.884	13.628	-17.041	-17.041	0.000	0.000	0.000	0.000
8	A	15	GLU	-1	-0.762	-0.863	16.149	16.577	16.577	0.000	0.000	0.000	0.000
9	A	16	GLU	-1	-0.894	-0.918	15.226	17.360	17.360	0.000	0.000	0.000	0.000
10	A	17	ALA	0	0.012	-0.007	14.660	-0.513	-0.513	0.000	0.000	0.000	0.000
11	A	18	MET	0	-0.038	-0.028	16.480	-0.668	-0.668	0.000	0.000	0.000	0.000
12	A	19	ARG	1	0.839	0.900	18.481	-16.518	-16.518	0.000	0.000	0.000	0.000
13	A	20	LEU	0	-0.074	-0.008	15.274	-0.556	-0.556	0.000	0.000	0.000	0.000
14	A	21	GLY	0	0.048	0.024	19.943	-0.388	-0.388	0.000	0.000	0.000	0.000
15	A	22	PRO	0	0.015	-0.012	22.241	0.509	0.509	0.000	0.000	0.000	0.000
16	A	23	GLY	0	-0.021	0.007	22.857	-0.132	-0.132	0.000	0.000	0.000	0.000
17	A	24	TRP	0	0.013	0.008	13.724	0.418	0.418	0.000	0.000	0.000	0.000
18	A	25	SER	0	-0.003	-0.009	18.181	-0.403	-0.403	0.000	0.000	0.000	0.000
19	A	26	HIS	0	0.056	0.024	17.516	1.352	1.352	0.000	0.000	0.000	0.000
20	A	27	SER	0	0.001	0.002	15.200	-0.657	-0.657	0.000	0.000	0.000	0.000
21	A	28	CYS	0	-0.057	-0.004	16.286	1.078	1.078	0.000	0.000	0.000	0.000
22	A	29	HIS	0	-0.020	-0.009	14.845	-0.631	-0.631	0.000	0.000	0.000	0.000
23	A	30	ALA	0	0.048	0.017	16.806	0.524	0.524	0.000	0.000	0.000	0.000
24	A	31	MET	0	-0.021	0.002	14.599	0.237	0.237	0.000	0.000	0.000	0.000
25	A	32	LEU	0	0.026	0.014	17.224	-0.308	-0.308	0.000	0.000	0.000	0.000
26	A	33	TYR	0	0.017	-0.013	18.190	0.069	0.069	0.000	0.000	0.000	0.000
27	A	34	ALA	0	0.041	0.032	21.243	-0.565	-0.565	0.000	0.000	0.000	0.000
28	A	35	ALA	0	0.048	0.024	23.106	0.526	0.526	0.000	0.000	0.000	0.000
29	A	36	ASN	0	-0.036	-0.041	24.734	-0.911	-0.911	0.000	0.000	0.000	0.000
30	A	37	PRO	0	0.026	0.015	26.554	0.264	0.264	0.000	0.000	0.000	0.000
31	A	38	GLY	0	0.043	0.035	29.039	-0.351	-0.351	0.000	0.000	0.000	0.000
32	A	39	GLN	0	0.002	-0.016	28.558	0.478	0.478	0.000	0.000	0.000	0.000
33	A	40	LEU	0	0.031	0.024	26.580	-0.387	-0.387	0.000	0.000	0.000	0.000
34	A	41	PHE	0	0.028	-0.001	29.715	-0.096	-0.096	0.000	0.000	0.000	0.000
35	A	42	GLY	0	0.011	0.009	32.918	-0.289	-0.289	0.000	0.000	0.000	0.000
36	A	43	ARG	1	0.862	0.923	31.515	-9.364	-9.364	0.000	0.000	0.000	0.000
37	A	44	ILE	0	-0.001	0.005	24.952	0.132	0.132	0.000	0.000	0.000	0.000
38	A	45	PRO	0	0.012	0.012	25.431	0.018	0.018	0.000	0.000	0.000	0.000
39	A	46	MET	0	-0.037	-0.019	24.428	0.565	0.565	0.000	0.000	0.000	0.000
40	A	47	ARG	1	0.871	0.944	18.152	-16.146	-16.146	0.000	0.000	0.000	0.000
41	A	48	PHE	0	0.041	0.010	19.839	-0.051	-0.051	0.000	0.000	0.000	0.000
42	A	49	SER	0	-0.064	-0.030	22.003	-0.608	-0.608	0.000	0.000	0.000	0.000
43	A	50	VAL	0	0.043	0.021	16.699	-0.140	-0.140	0.000	0.000	0.000	0.000
44	A	51	LEU	0	0.002	0.016	20.127	-0.104	-0.104	0.000	0.000	0.000	0.000
45	A	52	MET	0	-0.046	-0.020	13.720	1.228	1.228	0.000	0.000	0.000	0.000
46	A	53	GLN	0	0.031	0.010	19.211	-1.220	-1.220	0.000	0.000	0.000	0.000
47	A	54	MET	0	-0.007	0.014	19.841	0.982	0.982	0.000	0.000	0.000	0.000
48	A	55	ARG	1	0.826	0.895	17.924	-16.390	-16.390	0.000	0.000	0.000	0.000
49	A	56	PHE	0	0.053	0.019	21.844	-0.033	-0.033	0.000	0.000	0.000	0.000
50	A	57	ASP	-1	-0.825	-0.886	19.349	15.088	15.088	0.000	0.000	0.000	0.000
51	A	58	GLY	0	0.004	0.005	21.248	0.121	0.121	0.000	0.000	0.000	0.000
52	A	59	LEU	0	-0.068	-0.024	15.303	0.586	0.586	0.000	0.000	0.000	0.000
53	A	60	LEU	0	0.014	-0.004	16.354	-0.477	-0.477	0.000	0.000	0.000	0.000
54	A	61	GLY	0	-0.001	-0.022	15.076	1.385	1.385	0.000	0.000	0.000	0.000
55	A	62	PHE	0	0.016	0.004	12.092	-0.854	-0.854	0.000	0.000	0.000	0.000
56	A	63	PRO	0	0.047	0.030	16.884	-0.116	-0.116	0.000	0.000	0.000	0.000
57	A	64	GLY	0	0.017	-0.004	18.952	0.715	0.715	0.000	0.000	0.000	0.000
58	A	65	GLY	0	0.025	0.019	19.339	-0.376	-0.376	0.000	0.000	0.000	0.000
59	A	66	PHE	0	-0.003	-0.011	18.039	0.459	0.459	0.000	0.000	0.000	0.000
60	A	67	VAL	0	-0.059	-0.021	20.769	-0.687	-0.687	0.000	0.000	0.000	0.000
61	A	68	ASP	-1	-0.785	-0.870	22.625	11.774	11.774	0.000	0.000	0.000	0.000
62	A	69	ARG	1	0.913	0.940	21.499	-14.278	-14.278	0.000	0.000	0.000	0.000
63	A	70	ARG	1	0.813	0.894	25.568	-11.082	-11.082	0.000	0.000	0.000	0.000
64	A	71	PHE	0	-0.042	-0.019	28.551	-0.402	-0.402	0.000	0.000	0.000	0.000
65	A	72	TRP	0	0.028	0.015	26.401	-0.151	-0.151	0.000	0.000	0.000	0.000
66	A	73	SER	0	0.035	0.009	25.790	0.441	0.441	0.000	0.000	0.000	0.000
67	A	74	LEU	0	0.033	-0.004	18.852	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	75	GLU	-1	-0.710	-0.820	21.667	14.877	14.877	0.000	0.000	0.000	0.000
69	A	76	ASP	-1	-0.806	-0.871	23.764	11.131	11.131	0.000	0.000	0.000	0.000
70	A	77	GLY	0	-0.014	-0.009	24.572	-0.290	-0.290	0.000	0.000	0.000	0.000
71	A	78	LEU	0	-0.007	0.004	19.555	-0.081	-0.081	0.000	0.000	0.000	0.000
72	A	79	ASN	0	-0.049	-0.058	23.110	-0.239	-0.239	0.000	0.000	0.000	0.000
73	A	80	ARG	1	0.905	0.978	25.843	-12.068	-12.068	0.000	0.000	0.000	0.000
74	A	81	VAL	0	-0.012	0.000	22.840	-0.333	-0.333	0.000	0.000	0.000	0.000
75	A	82	LEU	0	-0.011	-0.021	22.141	-0.180	-0.180	0.000	0.000	0.000	0.000
76	A	83	GLY	0	-0.008	0.000	26.019	-0.251	-0.251	0.000	0.000	0.000	0.000
77	A	84	LEU	0	-0.077	-0.041	29.305	-0.417	-0.417	0.000	0.000	0.000	0.000
78	A	85	GLY	0	0.116	0.052	27.816	-0.396	-0.396	0.000	0.000	0.000	0.000
79	A	86	LEU	0	-0.092	-0.035	24.059	0.312	0.312	0.000	0.000	0.000	0.000
80	A	87	GLY	0	0.077	0.060	27.646	-0.487	-0.487	0.000	0.000	0.000	0.000
81	A	88	GLY	0	-0.022	-0.007	27.428	0.503	0.503	0.000	0.000	0.000	0.000
82	A	89	LEU	0	-0.028	-0.022	27.094	-0.356	-0.356	0.000	0.000	0.000	0.000
83	A	90	ARG	1	0.834	0.899	26.705	-10.491	-10.491	0.000	0.000	0.000	0.000
84	A	91	LEU	0	0.011	0.025	20.795	0.023	0.023	0.000	0.000	0.000	0.000
85	A	92	THR	0	-0.049	-0.051	23.399	-0.589	-0.589	0.000	0.000	0.000	0.000
86	A	93	GLU	-1	-0.813	-0.906	21.448	15.543	15.543	0.000	0.000	0.000	0.000
87	A	94	ALA	0	0.046	0.023	20.624	0.766	0.766	0.000	0.000	0.000	0.000
88	A	95	ASP	-1	-0.781	-0.834	20.090	14.308	14.308	0.000	0.000	0.000	0.000
89	A	96	TYR	0	-0.004	-0.020	13.813	1.199	1.199	0.000	0.000	0.000	0.000
90	A	97	LEU	0	-0.032	-0.017	12.032	0.297	0.297	0.000	0.000	0.000	0.000
91	A	98	SER	0	-0.012	-0.003	9.296	2.422	2.422	0.000	0.000	0.000	0.000
92	A	99	SER	0	0.001	-0.003	10.795	-1.863	-1.863	0.000	0.000	0.000	0.000
93	A	100	HIS	0	-0.001	0.003	5.698	4.007	4.007	0.000	0.000	0.000	0.000
94	A	101	LEU	0	-0.023	-0.005	9.183	-2.741	-2.741	0.000	0.000	0.000	0.000
95	A	102	THR	0	-0.033	-0.028	8.231	2.749	2.749	0.000	0.000	0.000	0.000
96	A	103	GLU	-1	-0.860	-0.909	6.398	29.965	29.965	0.000	0.000	0.000	0.000
97	A	104	GLY	0	-0.004	0.020	8.812	-1.177	-1.177	0.000	0.000	0.000	0.000
98	A	105	PRO	0	0.005	-0.017	12.203	0.409	0.409	0.000	0.000	0.000	0.000
99	A	106	HIS	0	0.004	0.000	15.249	0.249	0.249	0.000	0.000	0.000	0.000
100	A	107	ARG	1	0.907	0.954	14.564	-13.511	-13.511	0.000	0.000	0.000	0.000
101	A	108	VAL	0	0.014	0.022	13.867	-1.162	-1.162	0.000	0.000	0.000	0.000
102	A	109	VAL	0	-0.019	0.000	13.046	1.601	1.601	0.000	0.000	0.000	0.000
103	A	110	ALA	0	0.017	0.007	10.812	-1.422	-1.422	0.000	0.000	0.000	0.000
104	A	111	HIS	0	0.020	-0.003	11.866	3.050	3.050	0.000	0.000	0.000	0.000
105	A	112	LEU	0	-0.056	-0.021	10.526	-0.367	-0.367	0.000	0.000	0.000	0.000
106	A	113	TYR	0	-0.006	-0.037	13.858	0.159	0.159	0.000	0.000	0.000	0.000
107	A	114	ALA	0	-0.032	-0.022	15.458	0.609	0.609	0.000	0.000	0.000	0.000
108	A	115	ARG	1	0.813	0.891	17.526	-13.690	-13.690	0.000	0.000	0.000	0.000
109	A	116	GLN	0	-0.009	0.007	20.950	0.241	0.241	0.000	0.000	0.000	0.000
110	A	117	LEU	0	-0.015	-0.006	22.556	-0.517	-0.517	0.000	0.000	0.000	0.000
111	A	118	THR	0	0.048	0.007	26.016	0.214	0.214	0.000	0.000	0.000	0.000
112	A	119	LEU	0	0.010	-0.013	26.802	0.175	0.175	0.000	0.000	0.000	0.000
113	A	120	GLU	-1	-0.941	-0.958	28.824	9.431	9.431	0.000	0.000	0.000	0.000
114	A	121	GLN	0	0.055	0.021	29.141	0.302	0.302	0.000	0.000	0.000	0.000
115	A	122	LEU	0	-0.026	-0.008	23.287	0.069	0.069	0.000	0.000	0.000	0.000
116	A	123	HIS	0	-0.034	-0.034	27.399	-0.185	-0.185	0.000	0.000	0.000	0.000
117	A	124	ALA	0	0.021	0.011	30.328	-0.160	-0.160	0.000	0.000	0.000	0.000
118	A	125	VAL	0	-0.009	0.004	25.662	-0.118	-0.118	0.000	0.000	0.000	0.000
119	A	126	GLU	-1	-0.756	-0.829	26.927	11.923	11.923	0.000	0.000	0.000	0.000
120	A	127	ILE	0	-0.003	-0.003	29.168	-0.186	-0.186	0.000	0.000	0.000	0.000
121	A	128	SER	0	-0.076	-0.047	30.539	-0.201	-0.201	0.000	0.000	0.000	0.000
122	A	129	ALA	0	0.025	-0.002	28.032	-0.149	-0.149	0.000	0.000	0.000	0.000
123	A	130	VAL	0	-0.031	-0.010	30.008	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	131	HIS	0	-0.036	-0.005	32.347	-0.380	-0.380	0.000	0.000	0.000	0.000
125	A	132	SER	0	-0.077	-0.043	29.180	-0.250	-0.250	0.000	0.000	0.000	0.000
126	A	133	ARG	1	0.883	0.932	32.028	-9.531	-9.531	0.000	0.000	0.000	0.000
127	A	134	ASP	-1	-0.829	-0.910	26.722	11.413	11.413	0.000	0.000	0.000	0.000
128	A	135	HIS	0	-0.054	-0.012	28.982	0.487	0.487	0.000	0.000	0.000	0.000
129	A	136	GLY	0	-0.007	-0.003	29.643	-0.414	-0.414	0.000	0.000	0.000	0.000
130	A	137	LEU	0	-0.056	-0.023	29.897	-0.234	-0.234	0.000	0.000	0.000	0.000
131	A	138	GLU	-1	-0.902	-0.959	25.138	11.221	11.221	0.000	0.000	0.000	0.000
132	A	139	VAL	0	-0.046	-0.031	23.715	0.801	0.801	0.000	0.000	0.000	0.000
133	A	140	LEU	0	0.013	0.009	25.218	-0.483	-0.483	0.000	0.000	0.000	0.000
134	A	141	GLY	0	0.034	0.019	25.695	-0.398	-0.398	0.000	0.000	0.000	0.000
135	A	142	LEU	0	-0.023	-0.008	23.780	0.666	0.666	0.000	0.000	0.000	0.000
136	A	143	VAL	0	-0.010	-0.011	20.769	-0.386	-0.386	0.000	0.000	0.000	0.000
137	A	144	ARG	1	0.819	0.871	21.926	-11.605	-11.605	0.000	0.000	0.000	0.000
138	A	145	VAL	0	-0.015	-0.007	16.462	-0.079	-0.079	0.000	0.000	0.000	0.000
139	A	146	PRO	0	-0.056	-0.005	19.691	-0.345	-0.345	0.000	0.000	0.000	0.000
140	A	147	LEU	0	0.049	-0.001	15.973	0.822	0.822	0.000	0.000	0.000	0.000
141	A	148	TYR	0	0.029	0.033	18.934	0.342	0.342	0.000	0.000	0.000	0.000
142	A	149	THR	0	-0.035	-0.039	19.138	0.932	0.932	0.000	0.000	0.000	0.000
143	A	150	GLN	0	-0.043	-0.015	21.513	-0.362	-0.362	0.000	0.000	0.000	0.000
144	A	151	LYS	1	0.977	0.971	24.028	-10.278	-10.278	0.000	0.000	0.000	0.000
145	A	152	ASP	-1	-0.781	-0.872	24.852	12.759	12.759	0.000	0.000	0.000	0.000
146	A	153	ARG	1	0.942	0.967	21.012	-13.574	-13.574	0.000	0.000	0.000	0.000
147	A	154	VAL	0	0.045	0.034	20.420	0.882	0.882	0.000	0.000	0.000	0.000
148	A	155	GLY	0	0.000	0.001	20.954	0.401	0.401	0.000	0.000	0.000	0.000
149	A	156	GLY	0	0.018	-0.009	21.895	0.207	0.207	0.000	0.000	0.000	0.000
150	A	157	PHE	0	0.023	0.006	12.581	0.252	0.252	0.000	0.000	0.000	0.000
151	A	158	PRO	0	0.018	0.013	16.037	0.861	0.861	0.000	0.000	0.000	0.000
152	A	159	ASN	0	0.034	0.024	16.774	0.437	0.437	0.000	0.000	0.000	0.000
153	A	160	PHE	0	0.041	0.025	15.811	0.066	0.066	0.000	0.000	0.000	0.000
154	A	161	LEU	0	0.012	0.000	11.487	0.645	0.645	0.000	0.000	0.000	0.000
155	A	162	SER	0	-0.062	-0.037	13.391	0.689	0.689	0.000	0.000	0.000	0.000
156	A	163	ASN	0	-0.025	0.004	15.933	-0.539	-0.539	0.000	0.000	0.000	0.000
157	A	164	ALA	0	0.041	0.033	14.807	1.132	1.132	0.000	0.000	0.000	0.000
158	A	165	PHE	0	-0.016	-0.020	12.134	-0.040	-0.040	0.000	0.000	0.000	0.000
159	A	166	VAL	0	0.043	0.032	11.935	0.151	0.151	0.000	0.000	0.000	0.000
160	A	167	SER	0	-0.006	-0.020	7.420	0.486	0.486	0.000	0.000	0.000	0.000
161	A	168	THR	0	0.034	0.005	7.782	3.798	3.798	0.000	0.000	0.000	0.000
162	A	169	ALA	0	0.016	0.022	8.510	2.137	2.137	0.000	0.000	0.000	0.000
163	A	170	LYS	1	0.930	0.972	8.591	-25.688	-25.688	0.000	0.000	0.000	0.000
164	A	171	TYR	0	-0.036	-0.052	1.568	-36.617	-44.461	26.176	-11.041	-7.291	0.083
165	A	172	GLN	0	0.024	-0.004	6.177	1.227	1.227	0.000	0.000	0.000	0.000
166	A	173	LEU	0	0.006	0.006	8.620	-1.054	-1.054	0.000	0.000	0.000	0.000
167	A	174	LEU	0	-0.028	-0.017	7.030	-1.543	-1.543	0.000	0.000	0.000	0.000
168	A	175	PHE	0	-0.016	-0.004	4.317	-1.474	-1.214	-0.001	-0.042	-0.216	0.000
169	A	176	ALA	0	0.032	0.008	6.974	-3.038	-3.038	0.000	0.000	0.000	0.000
170	A	177	LEU	0	-0.003	-0.020	10.654	-2.113	-2.113	0.000	0.000	0.000	0.000
171	A	178	LYS	1	0.926	0.977	4.987	-57.755	-57.697	-0.001	-0.001	-0.056	0.000
172	A	179	VAL	0	0.017	0.012	9.480	-2.286	-2.286	0.000	0.000	0.000	0.000
173	A	180	LEU	0	-0.023	-0.015	11.187	-2.346	-2.346	0.000	0.000	0.000	0.000
174	A	181	ASN	0	-0.058	-0.025	13.583	-1.732	-1.732	0.000	0.000	0.000	0.000
175	A	182	MET	0	-0.007	0.029	14.939	-1.012	-1.012	0.000	0.000	0.000	0.000
176	A	183	MET	0	-0.048	-0.017	13.026	-2.051	-2.051	0.000	0.000	0.000	0.000
177	A	184	PRO	0	0.060	0.033	12.754	1.873	1.873	0.000	0.000	0.000	0.000
178	A	185	SER	0	0.047	0.003	8.050	2.554	2.554	0.000	0.000	0.000	0.000
179	A	186	GLU	-1	-0.927	-0.946	9.737	22.933	22.933	0.000	0.000	0.000	0.000
180	A	187	LYS	1	0.863	0.899	12.336	-18.054	-18.054	0.000	0.000	0.000	0.000
181	A	188	LEU	0	-0.039	-0.013	9.028	-0.559	-0.559	0.000	0.000	0.000	0.000
182	A	189	ALA	0	0.017	0.017	9.156	0.474	0.474	0.000	0.000	0.000	0.000
183	A	190	GLU	-1	-0.814	-0.891	10.390	17.448	17.448	0.000	0.000	0.000	0.000
184	A	191	ALA	0	0.003	0.005	13.645	-1.017	-1.017	0.000	0.000	0.000	0.000
185	A	192	LEU	0	0.044	0.017	7.096	-0.978	-0.978	0.000	0.000	0.000	0.000
186	A	193	ALA	0	-0.005	0.016	11.740	-0.766	-0.766	0.000	0.000	0.000	0.000
187	A	194	SER	0	-0.038	-0.034	13.229	-1.293	-1.293	0.000	0.000	0.000	0.000
188	A	195	ALA	0	0.002	0.000	13.314	-0.934	-0.934	0.000	0.000	0.000	0.000
189	A	196	THR	0	-0.014	-0.026	11.100	-0.490	-0.490	0.000	0.000	0.000	0.000
190	A	197	GLU	-1	-0.854	-0.905	13.565	15.170	15.170	0.000	0.000	0.000	0.000
191	A	198	LYS	1	0.889	0.933	16.965	-16.039	-16.039	0.000	0.000	0.000	0.000
192	A	199	GLN	0	-0.051	-0.047	13.376	0.081	0.081	0.000	0.000	0.000	0.000
193	A	200	LYS	1	0.828	0.913	14.622	-18.157	-18.157	0.000	0.000	0.000	0.000
194	A	201	LYS	1	0.775	0.860	18.957	-13.505	-13.505	0.000	0.000	0.000	0.000
195	A	202	ALA	0	-0.035	-0.013	20.906	-0.543	-0.543	0.000	0.000	0.000	0.000
196	A	203	LEU	0	-0.045	-0.003	19.201	-0.215	-0.215	0.000	0.000	0.000	0.000
197	A	204	GLU	-1	-0.843	-0.897	22.574	11.764	11.764	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:GLU)