FMO DATABASE

FMODB ID: JQ1Y9

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2168106.623076
FMO2-HF: Nuclear repulsion	2091467.619799
FMO2-HF: Total energy	-76639.003278
FMO2-MP2: Total energy	-76859.702725

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.
-11.835	-6.684	10.467	-5.78	-9.841	-0.044

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 : -0.059 / q_NPA : -0.035

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	0.030	0.051	3.797	0.312	1.868	-0.026	-0.682	-0.849	0.000
4	A	4	VAL	0	0.007	0.011	6.542	-0.514	-0.514	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.022	0.005	10.070	-0.033	-0.033	0.000	0.000	0.000	0.000
6	A	6	ASN	0	-0.014	-0.026	13.132	-0.151	-0.151	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.013	-0.023	16.255	0.003	0.003	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.807	0.892	18.767	-0.451	-0.451	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.036	0.005	21.723	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.004	0.017	20.700	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.006	-0.008	25.364	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.940	-0.986	23.801	0.270	0.270	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.035	0.011	21.434	0.025	0.025	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.008	0.020	23.202	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.013	0.008	26.163	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.028	-0.010	24.955	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.852	0.929	24.468	-0.193	-0.193	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.081	0.036	21.364	0.023	0.023	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.014	0.006	20.211	0.035	0.035	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.827	-0.911	19.919	0.196	0.196	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.026	-0.004	16.736	0.012	0.012	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.007	0.008	15.789	0.060	0.060	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.920	0.936	14.800	-0.150	-0.150	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.052	-0.007	15.714	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.005	-0.019	12.025	0.010	0.010	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.821	-0.918	10.833	0.239	0.239	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.856	0.922	11.392	-0.226	-0.226	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.016	-0.017	10.353	-0.062	-0.062	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.066	-0.044	6.471	-0.064	-0.064	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.947	-0.976	6.801	-0.431	-0.431	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.966	-0.974	9.291	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.041	-0.027	6.688	0.055	0.055	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.015	0.001	5.353	-0.305	-0.265	-0.001	-0.005	-0.035	0.000
34	A	34	ILE	0	-0.069	-0.038	2.350	-3.870	-3.078	3.979	-1.272	-3.499	-0.007
35	A	35	THR	0	0.001	0.020	2.883	-0.093	0.444	0.073	0.103	-0.713	0.000
36	A	36	ILE	0	0.000	0.002	4.992	1.068	1.198	-0.001	-0.012	-0.117	0.000
37	A	37	GLY	0	0.008	0.006	8.052	-0.356	-0.356	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.001	-0.003	10.658	0.074	0.074	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.030	0.014	13.986	-0.059	-0.059	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.044	0.017	16.591	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.042	0.017	19.966	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.011	-0.020	23.455	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.033	-0.018	25.316	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.818	-0.910	23.635	0.211	0.211	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.031	-0.012	20.396	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.900	0.922	21.557	-0.103	-0.103	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.024	0.013	23.665	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.002	-0.006	17.780	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.017	0.010	18.320	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.950	-0.967	19.204	0.099	0.099	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.116	-0.065	20.849	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.053	-0.024	14.939	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.035	-0.004	12.066	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.002	-0.003	10.073	0.006	0.006	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.046	-0.029	8.860	-0.051	-0.051	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.043	0.041	12.183	0.078	0.078	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.100	-0.080	10.392	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.041	0.011	16.396	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.044	-0.032	18.337	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	60	HIS	0	-0.043	-0.045	20.106	0.010	0.010	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.020	0.001	21.605	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.795	-0.875	24.141	0.144	0.144	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.001	-0.007	27.411	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.029	-0.006	28.481	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.008	-0.004	30.511	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.018	0.001	31.707	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.035	0.011	34.323	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.059	-0.020	37.665	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	HIS	0	0.016	0.011	34.636	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	THR	0	0.017	0.002	35.333	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.004	0.007	34.280	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	HIS	0	-0.058	-0.026	31.232	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.040	-0.015	25.193	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.015	-0.001	28.001	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.071	0.019	25.045	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.829	-0.954	25.141	0.087	0.087	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.025	-0.005	27.408	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.020	0.008	21.449	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.894	0.939	21.775	-0.059	-0.059	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.887	-0.916	23.354	0.086	0.086	0.000	0.000	0.000	0.000
81	A	81	CYS	0	-0.087	-0.043	22.988	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.042	0.029	20.998	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	CYS	0	-0.089	-0.027	18.108	0.019	0.019	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.890	0.940	10.890	-0.357	-0.357	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.043	0.011	15.449	-0.034	-0.034	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.049	-0.023	16.116	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.030	0.005	13.949	0.009	0.009	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.006	-0.014	16.732	-0.037	-0.037	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.017	-0.013	18.105	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.074	0.047	16.986	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.080	-0.070	19.377	-0.039	-0.039	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.867	-0.916	21.577	0.337	0.337	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.829	0.921	22.977	-0.203	-0.203	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.934	0.991	21.701	-0.225	-0.225	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.020	0.002	23.076	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.004	0.010	25.851	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.021	-0.004	25.572	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.020	-0.006	26.173	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.840	-0.916	27.090	0.100	0.100	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.008	-0.011	21.107	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.875	-0.940	22.583	0.052	0.052	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.032	0.024	24.363	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.016	-0.008	21.474	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.055	0.031	18.586	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.045	-0.025	21.148	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.841	0.926	23.981	-0.087	-0.087	0.000	0.000	0.000	0.000
107	A	107	CYS	0	-0.034	-0.015	19.427	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.949	0.993	19.661	-0.027	-0.027	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.058	-0.027	20.605	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.017	0.000	22.670	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.034	-0.016	19.219	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.081	-0.028	17.737	0.013	0.013	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.776	-0.871	10.534	0.388	0.388	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.045	-0.063	14.874	0.031	0.031	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.016	0.003	10.197	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.031	-0.016	13.312	0.027	0.027	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.020	0.008	14.587	0.035	0.035	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.030	0.013	15.132	-0.065	-0.065	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.015	-0.001	17.059	0.034	0.034	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.031	0.023	19.479	0.015	0.015	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.098	0.057	17.886	0.006	0.006	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.015	-0.021	19.145	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.008	-0.013	19.633	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.005	-0.019	15.751	0.014	0.014	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.873	0.932	17.336	-0.034	-0.034	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.028	-0.001	19.221	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.039	0.007	17.687	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.017	0.020	16.699	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.007	-0.004	17.699	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.072	-0.035	20.260	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.057	-0.013	17.505	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.009	0.016	14.458	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.796	-0.876	11.785	0.051	0.051	0.000	0.000	0.000	0.000
134	A	134	CYS	0	-0.067	-0.031	8.741	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.006	0.011	10.249	0.035	0.035	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.017	0.013	10.641	0.050	0.050	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.017	-0.015	11.822	-0.095	-0.095	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.821	-0.916	13.702	0.470	0.470	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.016	0.012	15.943	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.023	0.007	17.518	0.017	0.017	0.000	0.000	0.000	0.000
141	A	155	GLU	-1	-0.988	-0.994	18.866	0.204	0.204	0.000	0.000	0.000	0.000
142	A	156	VAL	0	-0.037	-0.032	17.387	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	157	VAL	0	0.046	0.017	11.375	0.010	0.010	0.000	0.000	0.000	0.000
144	A	158	GLU	-1	-0.770	-0.855	12.979	0.014	0.014	0.000	0.000	0.000	0.000
145	A	159	GLY	0	-0.009	-0.015	14.320	-0.045	-0.045	0.000	0.000	0.000	0.000
146	A	160	THR	0	0.001	-0.014	13.786	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	161	VAL	0	0.012	0.017	9.909	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	162	ARG	1	0.841	0.897	12.724	-0.073	-0.073	0.000	0.000	0.000	0.000
149	A	163	ALA	0	-0.034	-0.002	15.679	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	164	VAL	0	0.013	-0.009	13.047	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	165	LYS	1	0.833	0.902	8.178	0.482	0.482	0.000	0.000	0.000	0.000
152	A	166	GLU	-1	-0.872	-0.918	14.991	-0.041	-0.041	0.000	0.000	0.000	0.000
153	A	167	ILE	0	-0.110	-0.046	18.275	0.003	0.003	0.000	0.000	0.000	0.000
154	A	168	ASN	0	0.024	-0.003	16.232	-0.034	-0.034	0.000	0.000	0.000	0.000
155	A	169	LYS	1	0.812	0.900	13.788	0.328	0.328	0.000	0.000	0.000	0.000
156	A	170	ASP	-1	-0.879	-0.917	12.269	-0.383	-0.383	0.000	0.000	0.000	0.000
157	A	171	VAL	0	-0.009	0.019	11.827	0.003	0.003	0.000	0.000	0.000	0.000
158	A	172	LYS	1	0.921	0.978	3.397	1.348	1.601	0.002	-0.058	-0.197	0.000
159	A	173	VAL	0	0.008	-0.001	7.772	0.165	0.165	0.000	0.000	0.000	0.000
160	A	174	LEU	0	-0.020	-0.015	5.747	0.063	0.063	0.000	0.000	0.000	0.000
161	A	175	CYS	0	0.002	0.005	7.677	-0.301	-0.301	0.000	0.000	0.000	0.000
162	A	176	GLY	0	0.058	0.019	9.741	0.281	0.281	0.000	0.000	0.000	0.000
163	A	177	ALA	0	-0.033	-0.017	12.331	-0.117	-0.117	0.000	0.000	0.000	0.000
164	A	178	GLY	0	-0.039	-0.006	14.652	0.014	0.014	0.000	0.000	0.000	0.000
165	A	179	ILE	0	-0.008	-0.013	9.885	0.035	0.035	0.000	0.000	0.000	0.000
166	A	180	SER	0	-0.125	-0.073	13.975	-0.044	-0.044	0.000	0.000	0.000	0.000
167	A	181	LYS	1	0.773	0.858	15.101	-0.483	-0.483	0.000	0.000	0.000	0.000
168	A	182	GLY	0	0.059	0.034	11.451	0.114	0.114	0.000	0.000	0.000	0.000
169	A	183	GLU	-1	-0.876	-0.943	10.863	0.555	0.555	0.000	0.000	0.000	0.000
170	A	184	ASP	-1	-0.778	-0.880	11.722	0.697	0.697	0.000	0.000	0.000	0.000
171	A	185	VAL	0	-0.042	-0.011	6.554	0.151	0.151	0.000	0.000	0.000	0.000
172	A	186	LYS	1	0.901	0.950	7.383	-0.148	-0.148	0.000	0.000	0.000	0.000
173	A	187	ALA	0	0.032	0.005	8.512	-0.111	-0.111	0.000	0.000	0.000	0.000
174	A	188	ALA	0	-0.022	0.002	8.173	-0.154	-0.154	0.000	0.000	0.000	0.000
175	A	189	LEU	0	-0.030	-0.027	3.329	-0.389	-0.079	0.010	-0.060	-0.261	0.000
176	A	190	ASP	-1	-0.906	-0.945	6.203	-0.379	-0.379	0.000	0.000	0.000	0.000
177	A	191	LEU	0	-0.067	-0.037	9.213	-0.117	-0.117	0.000	0.000	0.000	0.000
178	A	192	GLY	0	-0.007	-0.008	8.718	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	193	ALA	0	-0.029	-0.010	6.503	-0.194	-0.194	0.000	0.000	0.000	0.000
180	A	194	GLU	-1	-0.818	-0.912	2.797	-1.738	-1.033	0.183	-0.131	-0.757	0.000
181	A	195	GLY	0	-0.003	-0.023	2.088	-5.001	-5.548	6.080	-3.283	-2.250	-0.035
182	A	196	VAL	0	-0.028	-0.009	3.709	-1.208	-1.000	0.011	-0.017	-0.202	0.000
183	A	197	LEU	0	-0.019	0.002	7.075	-0.136	-0.136	0.000	0.000	0.000	0.000
184	A	198	LEU	0	0.028	0.017	10.390	-0.176	-0.176	0.000	0.000	0.000	0.000
185	A	199	ALA	0	0.049	0.017	13.457	-0.037	-0.037	0.000	0.000	0.000	0.000
186	A	200	SER	0	0.011	0.006	16.823	0.013	0.013	0.000	0.000	0.000	0.000
187	A	201	GLY	0	-0.023	-0.013	16.613	-0.050	-0.050	0.000	0.000	0.000	0.000
188	A	202	VAL	0	-0.001	-0.003	13.395	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	203	VAL	0	-0.004	-0.002	16.854	-0.053	-0.053	0.000	0.000	0.000	0.000
190	A	204	LYS	1	0.946	0.990	19.668	-0.437	-0.437	0.000	0.000	0.000	0.000
191	A	205	ALA	0	-0.032	-0.023	19.576	-0.036	-0.036	0.000	0.000	0.000	0.000
192	A	206	LYS	1	0.966	0.985	21.535	-0.223	-0.223	0.000	0.000	0.000	0.000
193	A	207	ASN	0	-0.006	0.000	20.815	0.003	0.003	0.000	0.000	0.000	0.000
194	A	208	VAL	0	0.058	0.019	17.137	0.026	0.026	0.000	0.000	0.000	0.000
195	A	209	GLU	-1	-0.731	-0.834	15.947	0.288	0.288	0.000	0.000	0.000	0.000
196	A	210	GLU	-1	-0.837	-0.921	15.765	0.307	0.307	0.000	0.000	0.000	0.000
197	A	211	ALA	0	-0.049	-0.018	16.254	0.024	0.024	0.000	0.000	0.000	0.000
198	A	212	ILE	0	0.017	0.002	10.650	0.110	0.110	0.000	0.000	0.000	0.000
199	A	213	ARG	1	0.839	0.874	11.150	-0.089	-0.089	0.000	0.000	0.000	0.000
200	A	214	GLU	-1	-0.843	-0.876	12.720	0.525	0.525	0.000	0.000	0.000	0.000
201	A	215	LEU	0	-0.148	-0.067	9.870	0.066	0.066	0.000	0.000	0.000	0.000
202	A	216	ILE	0	-0.115	-0.089	7.419	0.606	0.606	0.000	0.000	0.000	0.000
203	A	217	LYN	0	0.169	0.136	2.851	-1.988	-0.821	0.157	-0.363	-0.961	-0.002

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