FMO DATABASE

FMODB ID: 3J6ZL

Calculation Name: 2H6R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2H6R

Chain ID: A

ChEMBL ID:

UniProt ID: Q58923

Base Structure: X-ray

Registration Date: 2023-09-24

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	203
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2172628.181529
FMO2-HF: Nuclear repulsion	2095988.357182
FMO2-HF: Total energy	-76639.824347
FMO2-MP2: Total energy	-76860.459678

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:1:MET)

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

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.
-21.027	-15.751	14.014	-7.771	-11.515	-0.05

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.065 / q_NPA : -0.042

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	3	ILE	0	0.018	0.034	3.859	1.311	2.503	-0.013	-0.486	-0.692	0.001
4	A	4	VAL	0	-0.003	0.003	6.712	-0.496	-0.496	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.018	0.007	10.265	-0.073	-0.073	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.015	-0.002	13.344	-0.144	-0.144	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.033	-0.032	16.162	0.003	0.003	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.821	0.896	18.989	-0.419	-0.419	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.025	0.003	21.620	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.003	0.015	20.654	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.013	-0.012	25.088	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.905	-0.972	23.574	0.296	0.296	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.007	-0.008	21.551	0.021	0.021	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.024	0.010	23.171	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.036	0.017	25.697	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.005	-0.018	24.429	0.021	0.021	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.836	0.937	24.331	-0.222	-0.222	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.109	0.045	20.772	0.029	0.029	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.011	0.006	19.757	0.044	0.044	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.822	-0.898	20.023	0.268	0.268	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.035	-0.016	16.512	0.028	0.028	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.003	0.008	15.797	0.077	0.077	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.895	0.923	15.132	-0.197	-0.197	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.051	-0.016	15.728	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.014	-0.022	11.871	0.031	0.031	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.830	-0.923	11.102	0.388	0.388	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.859	0.933	11.261	-0.300	-0.300	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.034	-0.027	10.802	-0.053	-0.053	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.086	-0.044	6.521	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.940	-0.982	6.934	-0.247	-0.247	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.930	-0.979	9.348	0.096	0.096	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.037	-0.022	6.588	0.030	0.030	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.016	0.011	5.165	-0.296	-0.237	-0.001	-0.010	-0.048	0.000
34	A	34	ILE	0	-0.044	-0.026	2.237	-5.021	-3.339	3.512	-1.677	-3.517	-0.011
35	A	35	THR	0	-0.001	0.014	3.065	-0.954	-0.472	0.375	0.277	-1.134	-0.001
36	A	36	ILE	0	0.002	0.003	5.062	0.676	0.768	-0.001	-0.009	-0.082	0.000
37	A	37	GLY	0	0.048	0.019	7.746	-0.396	-0.396	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.028	-0.009	10.702	0.080	0.080	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.029	0.009	13.951	-0.066	-0.066	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.031	0.012	16.776	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.055	0.031	20.029	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.000	-0.019	23.358	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.028	-0.010	25.275	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.804	-0.906	23.384	0.237	0.237	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.047	-0.015	20.231	0.007	0.007	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.896	0.917	21.399	-0.117	-0.117	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.037	0.005	23.521	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.002	0.005	17.736	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.016	0.006	18.389	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.923	-0.955	19.713	0.129	0.129	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.129	-0.075	20.874	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.028	0.000	15.316	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.040	-0.008	11.964	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.014	0.000	10.209	0.032	0.032	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.052	-0.033	8.842	-0.084	-0.084	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.032	0.029	12.147	0.073	0.073	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.072	-0.056	10.566	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.044	0.009	16.464	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.056	-0.043	18.261	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	60	HIS	0	-0.036	-0.029	19.910	0.008	0.008	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.039	0.018	21.676	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.777	-0.875	24.053	0.136	0.136	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.004	-0.005	27.353	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.050	-0.013	28.829	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.033	0.008	30.509	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.018	-0.001	31.938	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.024	0.011	34.631	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.039	-0.016	37.449	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.004	0.002	34.573	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	THR	0	0.033	0.001	34.988	0.005	0.005	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.007	0.004	34.163	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	HIS	0	-0.055	-0.014	31.104	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.032	-0.018	25.045	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.001	0.004	27.469	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.050	0.012	24.928	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.826	-0.946	24.974	0.085	0.085	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.004	0.003	26.739	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.022	0.011	21.195	0.012	0.012	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.894	0.940	21.975	-0.056	-0.056	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.910	-0.931	23.406	0.102	0.102	0.000	0.000	0.000	0.000
81	A	81	CYS	0	-0.085	-0.047	23.467	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.034	0.018	21.399	0.013	0.013	0.000	0.000	0.000	0.000
83	A	83	CYS	0	-0.069	-0.018	18.304	0.025	0.025	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.856	0.930	10.461	-0.370	-0.370	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.048	0.001	15.574	-0.028	-0.028	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.067	-0.044	16.638	0.011	0.011	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.006	0.020	14.014	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.021	0.006	16.649	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.026	-0.022	18.236	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.060	0.030	17.098	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.051	-0.067	19.359	-0.026	-0.026	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.878	-0.915	21.672	0.305	0.305	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.775	0.886	23.152	-0.176	-0.176	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.872	0.958	20.839	-0.201	-0.201	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.023	-0.004	23.389	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.002	0.012	26.346	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.014	-0.006	25.765	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.029	0.003	26.449	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.822	-0.909	27.157	0.081	0.081	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.009	-0.009	21.687	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.855	-0.914	22.794	0.020	0.020	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.042	0.023	24.630	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.031	-0.019	21.894	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.055	0.033	18.635	0.008	0.008	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.077	-0.043	21.673	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.832	0.921	24.391	-0.071	-0.071	0.000	0.000	0.000	0.000
107	A	107	CYS	0	-0.047	-0.018	19.502	0.006	0.006	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.956	0.974	19.518	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.049	-0.023	20.457	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.012	0.008	22.640	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.021	0.002	19.100	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.084	-0.028	17.873	0.016	0.016	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.779	-0.871	10.649	0.267	0.267	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.041	-0.059	14.913	0.039	0.039	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.010	-0.003	10.457	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.027	-0.008	13.509	0.033	0.033	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.015	0.005	14.916	0.019	0.019	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.016	0.016	15.576	-0.049	-0.049	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.004	-0.010	17.255	0.032	0.032	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.050	0.035	19.800	0.015	0.015	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.083	0.050	18.228	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.011	-0.010	19.668	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.019	-0.013	20.125	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.009	-0.014	16.154	0.010	0.010	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.861	0.918	18.021	0.027	0.027	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.031	-0.008	19.605	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.010	-0.005	18.062	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.024	0.012	17.032	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.018	0.009	18.056	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.069	-0.034	20.841	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.056	-0.014	17.844	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.002	0.016	15.024	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.804	-0.880	12.237	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	134	CYS	0	-0.098	-0.036	9.209	-0.044	-0.044	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.011	0.009	10.801	0.071	0.071	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.017	0.003	10.736	0.008	0.008	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.024	-0.020	11.937	-0.047	-0.047	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.719	-0.849	13.939	0.379	0.379	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.040	0.004	16.349	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.011	-0.022	17.581	0.013	0.013	0.000	0.000	0.000	0.000
141	A	155	GLU	-1	-0.966	-0.977	19.095	0.155	0.155	0.000	0.000	0.000	0.000
142	A	156	VAL	0	-0.030	-0.020	17.473	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	157	VAL	0	0.037	0.021	11.289	0.014	0.014	0.000	0.000	0.000	0.000
144	A	158	GLU	-1	-0.730	-0.830	13.499	-0.100	-0.100	0.000	0.000	0.000	0.000
145	A	159	GLY	0	0.009	-0.001	14.460	-0.038	-0.038	0.000	0.000	0.000	0.000
146	A	160	THR	0	0.004	-0.016	14.043	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	161	VAL	0	0.004	0.015	10.331	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	162	ARG	1	0.821	0.880	13.076	0.017	0.017	0.000	0.000	0.000	0.000
149	A	163	ALA	0	-0.018	0.000	16.221	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	164	VAL	0	0.013	-0.010	13.334	0.010	0.010	0.000	0.000	0.000	0.000
151	A	165	LYS	1	0.842	0.914	8.705	0.638	0.638	0.000	0.000	0.000	0.000
152	A	166	GLU	-1	-0.878	-0.931	15.674	-0.086	-0.086	0.000	0.000	0.000	0.000
153	A	167	ILE	0	-0.093	-0.032	18.800	0.008	0.008	0.000	0.000	0.000	0.000
154	A	168	ASN	0	0.020	-0.010	16.644	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	169	LYS	1	0.784	0.879	14.180	0.361	0.361	0.000	0.000	0.000	0.000
156	A	170	ASP	-1	-0.839	-0.898	12.351	-0.435	-0.435	0.000	0.000	0.000	0.000
157	A	171	VAL	0	-0.030	0.011	11.792	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	172	LYS	1	0.946	0.986	3.607	1.715	1.890	0.000	-0.035	-0.140	0.000
159	A	173	VAL	0	-0.009	-0.003	8.050	0.185	0.185	0.000	0.000	0.000	0.000
160	A	174	LEU	0	-0.022	0.002	5.540	-0.112	-0.112	0.000	0.000	0.000	0.000
161	A	175	CYS	0	-0.006	-0.004	7.729	-0.180	-0.180	0.000	0.000	0.000	0.000
162	A	176	GLY	0	0.055	0.018	9.804	0.244	0.244	0.000	0.000	0.000	0.000
163	A	177	ALA	0	-0.053	-0.021	12.591	-0.055	-0.055	0.000	0.000	0.000	0.000
164	A	178	GLY	0	-0.025	-0.015	14.082	0.038	0.038	0.000	0.000	0.000	0.000
165	A	179	ILE	0	-0.013	-0.009	9.797	0.026	0.026	0.000	0.000	0.000	0.000
166	A	180	SER	0	-0.143	-0.086	13.966	-0.032	-0.032	0.000	0.000	0.000	0.000
167	A	181	LYS	1	0.771	0.863	14.358	-0.558	-0.558	0.000	0.000	0.000	0.000
168	A	182	GLY	0	0.079	0.043	10.714	0.152	0.152	0.000	0.000	0.000	0.000
169	A	183	GLU	-1	-0.879	-0.938	10.410	0.600	0.600	0.000	0.000	0.000	0.000
170	A	184	ASP	-1	-0.746	-0.867	12.138	0.624	0.624	0.000	0.000	0.000	0.000
171	A	185	VAL	0	-0.029	-0.012	6.154	0.038	0.038	0.000	0.000	0.000	0.000
172	A	186	LYS	1	0.850	0.943	7.125	-0.380	-0.380	0.000	0.000	0.000	0.000
173	A	187	ALA	0	0.052	0.020	8.754	-0.176	-0.176	0.000	0.000	0.000	0.000
174	A	188	ALA	0	-0.022	-0.010	8.106	-0.155	-0.155	0.000	0.000	0.000	0.000
175	A	189	LEU	0	-0.046	-0.024	3.372	-0.459	-0.186	0.007	-0.047	-0.232	0.000
176	A	190	ASP	-1	-0.876	-0.947	6.380	-0.441	-0.441	0.000	0.000	0.000	0.000
177	A	191	LEU	0	-0.090	-0.036	9.352	-0.095	-0.095	0.000	0.000	0.000	0.000
178	A	192	GLY	0	0.004	-0.003	8.988	0.024	0.024	0.000	0.000	0.000	0.000
179	A	193	ALA	0	-0.034	-0.015	6.881	-0.102	-0.102	0.000	0.000	0.000	0.000
180	A	194	GLU	-1	-0.814	-0.927	3.336	-2.089	-1.201	0.019	-0.356	-0.550	-0.002
181	A	195	GLY	0	0.011	-0.006	1.967	-6.680	-7.843	7.539	-3.787	-2.589	-0.041
182	A	196	VAL	0	-0.019	0.001	3.539	-1.427	-1.234	0.024	-0.018	-0.198	0.000
183	A	197	LEU	0	-0.007	0.004	7.095	0.002	0.002	0.000	0.000	0.000	0.000
184	A	198	LEU	0	0.033	0.016	10.411	-0.167	-0.167	0.000	0.000	0.000	0.000
185	A	199	ALA	0	0.068	0.022	13.322	-0.041	-0.041	0.000	0.000	0.000	0.000
186	A	200	SER	0	-0.001	0.013	16.676	0.034	0.034	0.000	0.000	0.000	0.000
187	A	201	GLY	0	0.022	0.016	16.299	-0.057	-0.057	0.000	0.000	0.000	0.000
188	A	202	VAL	0	0.017	0.008	13.223	-0.023	-0.023	0.000	0.000	0.000	0.000
189	A	203	VAL	0	0.012	-0.002	16.702	-0.061	-0.061	0.000	0.000	0.000	0.000
190	A	204	LYS	1	0.901	0.947	19.296	-0.480	-0.480	0.000	0.000	0.000	0.000
191	A	205	ALA	0	-0.047	-0.009	19.291	-0.045	-0.045	0.000	0.000	0.000	0.000
192	A	206	LYS	1	0.937	0.946	21.221	-0.255	-0.255	0.000	0.000	0.000	0.000
193	A	207	ASN	0	-0.010	-0.007	20.163	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	208	VAL	0	0.054	0.023	16.498	0.032	0.032	0.000	0.000	0.000	0.000
195	A	209	GLU	-1	-0.726	-0.827	16.037	0.407	0.407	0.000	0.000	0.000	0.000
196	A	210	GLU	-1	-0.799	-0.885	15.265	0.436	0.436	0.000	0.000	0.000	0.000
197	A	211	ALA	0	-0.041	-0.015	15.842	0.046	0.046	0.000	0.000	0.000	0.000
198	A	212	ILE	0	0.001	-0.002	10.187	0.124	0.124	0.000	0.000	0.000	0.000
199	A	213	ARG	1	0.776	0.839	11.181	-0.182	-0.182	0.000	0.000	0.000	0.000
200	A	214	GLU	-1	-0.855	-0.885	12.984	0.586	0.586	0.000	0.000	0.000	0.000
201	A	215	LEU	0	-0.027	-0.018	10.022	0.025	0.025	0.000	0.000	0.000	0.000
202	A	216	ILE	0	-0.025	-0.002	7.487	0.448	0.448	0.000	0.000	0.000	0.000
203	A	217	LYN	0	-0.012	-0.004	2.191	-8.043	-6.640	2.553	-1.623	-2.333	0.004

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