FMO DATABASE

FMODB ID: NN48Q

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	OptH
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	-2166973.199516
FMO2-HF: Nuclear repulsion	2090336.19212
FMO2-HF: Total energy	-76637.007396
FMO2-MP2: Total energy	-76857.81009

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.
-13.21	-7.282	8.033	-5.852	-8.107	-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 : -0.052 / q_NPA : -0.038

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	0.033	0.053	3.797	0.432	1.980	-0.027	-0.677	-0.844	0.000
4	A	4	VAL	0	0.011	0.011	6.585	-0.420	-0.420	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.027	0.005	10.109	-0.014	-0.014	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.000	-0.025	13.175	-0.117	-0.117	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.032	-0.009	16.132	0.006	0.006	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.832	0.930	18.699	-0.360	-0.360	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.031	0.002	21.611	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	10	TYR	0	0.041	0.036	20.874	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.043	-0.005	25.411	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.983	-0.999	24.033	0.228	0.228	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.030	-0.015	21.467	0.023	0.023	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.024	0.027	23.238	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.015	-0.021	26.194	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.023	-0.013	25.059	0.014	0.014	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.882	0.955	24.785	-0.162	-0.162	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.077	0.027	21.394	0.020	0.020	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.011	-0.008	20.257	0.028	0.028	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.933	-0.987	20.243	0.189	0.189	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.038	-0.008	16.628	0.012	0.012	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.008	0.010	16.119	0.052	0.052	0.000	0.000	0.000	0.000
23	A	23	LYS	1	1.037	1.013	15.121	-0.137	-0.137	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.056	-0.004	16.010	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.004	-0.019	12.261	0.008	0.008	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.836	-0.943	11.126	0.258	0.258	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.844	0.916	11.682	-0.203	-0.203	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.036	-0.030	10.090	-0.057	-0.057	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.057	-0.031	6.877	-0.046	-0.046	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.932	-0.969	7.037	-0.214	-0.214	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.995	-0.984	9.512	-0.044	-0.044	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.067	-0.037	6.798	-0.175	-0.175	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.003	0.011	5.464	-0.243	-0.243	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.054	-0.027	2.573	-3.951	-1.796	0.848	-0.888	-2.115	-0.006
35	A	35	THR	0	0.000	0.002	3.219	-0.360	0.130	0.030	0.000	-0.520	0.000
36	A	36	ILE	0	-0.004	0.003	5.328	0.701	0.782	-0.001	-0.005	-0.075	0.000
37	A	37	GLY	0	-0.002	0.002	8.284	-0.271	-0.271	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.007	0.000	10.758	0.052	0.052	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.025	0.014	14.009	-0.052	-0.052	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.055	0.017	16.591	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.078	0.035	19.993	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.008	-0.022	23.457	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.041	-0.024	25.316	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.802	-0.888	23.573	0.180	0.180	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.034	-0.016	20.549	0.007	0.007	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.961	0.966	21.750	-0.093	-0.093	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.005	0.026	23.875	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.003	-0.013	18.064	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.016	0.009	18.661	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.965	-0.969	19.542	0.101	0.101	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.113	-0.061	21.190	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.054	-0.026	15.044	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.016	0.011	12.610	0.008	0.008	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.004	0.001	10.687	0.026	0.026	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.038	-0.031	9.031	-0.055	-0.055	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.055	0.046	12.330	0.049	0.049	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.070	-0.040	10.374	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.030	0.010	16.396	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.068	-0.043	18.238	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	60	HIS	0	-0.045	-0.065	20.002	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.030	0.004	21.320	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.798	-0.863	24.054	0.096	0.096	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.018	0.005	27.327	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.038	-0.011	28.408	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.015	-0.014	30.440	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.010	-0.003	31.549	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.041	0.012	34.162	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.065	-0.021	37.589	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	HIS	0	0.020	0.012	34.521	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	THR	0	0.015	-0.001	35.243	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.014	0.000	34.181	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	HIS	0	-0.043	-0.011	31.140	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.052	-0.011	25.021	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.001	0.005	27.915	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.067	0.016	24.835	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.827	-0.957	24.982	0.062	0.062	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.045	-0.006	27.254	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.016	0.008	21.317	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.926	0.960	21.795	-0.053	-0.053	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.931	-0.955	23.291	0.076	0.076	0.000	0.000	0.000	0.000
81	A	81	CYS	0	-0.115	-0.058	23.060	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.043	0.032	21.119	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	CYS	0	-0.089	-0.029	18.216	0.020	0.020	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.941	0.989	10.423	-0.361	-0.361	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.051	0.007	15.292	-0.035	-0.035	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.061	-0.033	16.049	0.011	0.011	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.022	0.011	13.738	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.007	-0.002	16.639	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.007	-0.014	18.023	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.112	0.060	16.933	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.092	-0.041	19.449	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.863	-0.940	21.462	0.258	0.258	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.832	0.923	22.887	-0.148	-0.148	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.946	0.987	22.346	-0.147	-0.147	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.007	0.021	22.680	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.010	0.000	25.773	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.018	-0.004	25.294	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.024	-0.005	26.120	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.883	-0.945	27.015	0.059	0.059	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.028	-0.006	20.923	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.912	-0.952	22.526	0.008	0.008	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.033	0.026	24.316	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.034	-0.016	21.314	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.057	0.030	18.577	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	ASN	0	0.020	-0.003	21.097	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.860	0.933	23.878	-0.047	-0.047	0.000	0.000	0.000	0.000
107	A	107	CYS	0	-0.031	-0.014	19.259	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.939	1.002	19.474	0.016	0.016	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.033	-0.017	20.452	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.035	-0.014	22.523	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.035	-0.019	19.071	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.090	-0.037	17.586	0.015	0.015	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.827	-0.937	10.088	0.178	0.178	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.049	-0.045	14.691	0.025	0.025	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.027	0.008	10.824	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.032	-0.020	13.236	0.042	0.042	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.046	-0.009	14.520	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.059	0.036	15.141	-0.044	-0.044	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.033	0.014	16.992	0.027	0.027	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.019	0.011	19.418	0.014	0.014	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.132	0.081	18.067	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.045	-0.051	19.122	-0.029	-0.029	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.003	-0.022	19.449	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.008	-0.029	15.772	0.006	0.006	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.958	0.990	17.315	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.040	-0.013	19.211	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.051	0.011	17.509	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.013	0.017	16.793	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.001	-0.004	17.688	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.074	-0.033	20.080	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.063	-0.015	17.522	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.027	0.002	14.533	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.782	-0.884	11.555	-0.066	-0.066	0.000	0.000	0.000	0.000
134	A	134	CYS	0	-0.047	-0.023	8.661	-0.084	-0.084	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.019	0.006	10.217	0.081	0.081	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.008	0.011	10.587	0.014	0.014	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.032	-0.022	11.786	-0.058	-0.058	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.867	-0.961	13.632	0.361	0.361	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.030	0.000	15.941	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.024	0.010	17.463	0.013	0.013	0.000	0.000	0.000	0.000
141	A	155	GLU	-1	-0.970	-0.992	18.681	0.146	0.146	0.000	0.000	0.000	0.000
142	A	156	VAL	0	-0.054	-0.033	17.281	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	157	VAL	0	0.062	0.031	11.292	0.001	0.001	0.000	0.000	0.000	0.000
144	A	158	GLU	-1	-0.815	-0.907	12.981	-0.050	-0.050	0.000	0.000	0.000	0.000
145	A	159	GLY	0	-0.039	-0.054	14.340	-0.049	-0.049	0.000	0.000	0.000	0.000
146	A	160	THR	0	-0.016	-0.015	13.670	-0.025	-0.025	0.000	0.000	0.000	0.000
147	A	161	VAL	0	0.026	0.024	9.969	-0.029	-0.029	0.000	0.000	0.000	0.000
148	A	162	ARG	1	0.895	0.962	12.743	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	163	ALA	0	-0.014	0.003	15.715	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	164	VAL	0	0.007	-0.006	13.357	0.008	0.008	0.000	0.000	0.000	0.000
151	A	165	LYS	1	0.921	0.957	8.840	0.652	0.652	0.000	0.000	0.000	0.000
152	A	166	GLU	-1	-0.958	-0.966	15.028	-0.109	-0.109	0.000	0.000	0.000	0.000
153	A	167	ILE	0	-0.119	-0.034	18.313	0.011	0.011	0.000	0.000	0.000	0.000
154	A	168	ASN	0	0.027	-0.002	15.904	-0.028	-0.028	0.000	0.000	0.000	0.000
155	A	169	LYS	1	0.948	0.974	13.966	0.370	0.370	0.000	0.000	0.000	0.000
156	A	170	ASP	-1	-0.979	-0.971	12.231	-0.416	-0.416	0.000	0.000	0.000	0.000
157	A	171	VAL	0	-0.016	0.012	11.805	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	172	LYS	1	0.950	0.986	4.119	1.289	1.413	-0.001	-0.008	-0.114	0.000
159	A	173	VAL	0	0.014	0.002	7.788	0.196	0.196	0.000	0.000	0.000	0.000
160	A	174	LEU	0	-0.018	-0.008	5.552	-0.036	-0.036	0.000	0.000	0.000	0.000
161	A	175	CYS	0	0.004	0.007	7.610	-0.201	-0.201	0.000	0.000	0.000	0.000
162	A	176	GLY	0	0.061	0.017	9.657	0.250	0.250	0.000	0.000	0.000	0.000
163	A	177	ALA	0	-0.035	-0.019	12.245	-0.093	-0.093	0.000	0.000	0.000	0.000
164	A	178	GLY	0	-0.037	-0.004	14.587	0.015	0.015	0.000	0.000	0.000	0.000
165	A	179	ILE	0	0.028	0.003	9.926	0.028	0.028	0.000	0.000	0.000	0.000
166	A	180	SER	0	-0.124	-0.063	13.975	-0.023	-0.023	0.000	0.000	0.000	0.000
167	A	181	LYS	1	0.847	0.918	15.140	-0.409	-0.409	0.000	0.000	0.000	0.000
168	A	182	GLY	0	0.078	0.050	11.503	0.094	0.094	0.000	0.000	0.000	0.000
169	A	183	GLU	-1	-0.940	-0.980	10.990	0.472	0.472	0.000	0.000	0.000	0.000
170	A	184	ASP	-1	-0.821	-0.918	11.827	0.598	0.598	0.000	0.000	0.000	0.000
171	A	185	VAL	0	-0.049	-0.011	6.621	0.118	0.118	0.000	0.000	0.000	0.000
172	A	186	LYS	1	0.915	0.958	7.479	-0.133	-0.133	0.000	0.000	0.000	0.000
173	A	187	ALA	0	0.013	-0.007	8.585	-0.108	-0.108	0.000	0.000	0.000	0.000
174	A	188	ALA	0	-0.017	0.004	8.168	-0.161	-0.161	0.000	0.000	0.000	0.000
175	A	189	LEU	0	-0.022	-0.022	3.679	-0.295	-0.077	0.002	-0.031	-0.188	0.000
176	A	190	ASP	-1	-0.905	-0.950	6.228	-0.445	-0.445	0.000	0.000	0.000	0.000
177	A	191	LEU	0	-0.075	-0.034	9.228	-0.110	-0.110	0.000	0.000	0.000	0.000
178	A	192	GLY	0	-0.032	-0.028	8.693	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	193	ALA	0	-0.038	-0.010	6.517	-0.227	-0.227	0.000	0.000	0.000	0.000
180	A	194	GLU	-1	-0.895	-0.962	2.845	-2.179	-1.368	0.163	-0.180	-0.794	-0.001
181	A	195	GLY	0	-0.010	-0.033	2.042	-6.325	-7.140	6.881	-3.690	-2.376	-0.040
182	A	196	VAL	0	-0.038	-0.010	3.617	-0.797	-0.596	0.013	-0.008	-0.206	0.000
183	A	197	LEU	0	-0.018	0.002	6.977	-0.145	-0.145	0.000	0.000	0.000	0.000
184	A	198	LEU	0	0.024	0.019	10.283	-0.141	-0.141	0.000	0.000	0.000	0.000
185	A	199	ALA	0	0.046	0.013	13.401	-0.038	-0.038	0.000	0.000	0.000	0.000
186	A	200	SER	0	0.002	0.003	16.814	0.015	0.015	0.000	0.000	0.000	0.000
187	A	201	GLY	0	-0.015	-0.012	16.672	-0.040	-0.040	0.000	0.000	0.000	0.000
188	A	202	VAL	0	0.006	0.005	13.478	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	203	VAL	0	0.003	-0.003	16.903	-0.043	-0.043	0.000	0.000	0.000	0.000
190	A	204	LYS	1	0.943	0.988	19.714	-0.379	-0.379	0.000	0.000	0.000	0.000
191	A	205	ALA	0	-0.047	-0.032	19.640	-0.029	-0.029	0.000	0.000	0.000	0.000
192	A	206	LYS	1	0.965	0.987	21.582	-0.193	-0.193	0.000	0.000	0.000	0.000
193	A	207	ASN	0	0.021	0.015	20.921	0.001	0.001	0.000	0.000	0.000	0.000
194	A	208	VAL	0	0.069	0.022	17.063	0.023	0.023	0.000	0.000	0.000	0.000
195	A	209	GLU	-1	-0.765	-0.869	16.066	0.274	0.274	0.000	0.000	0.000	0.000
196	A	210	GLU	-1	-0.950	-0.981	15.790	0.279	0.279	0.000	0.000	0.000	0.000
197	A	211	ALA	0	-0.043	-0.021	16.296	0.023	0.023	0.000	0.000	0.000	0.000
198	A	212	ILE	0	0.019	0.001	10.738	0.096	0.096	0.000	0.000	0.000	0.000
199	A	213	ARG	1	0.944	0.955	11.184	-0.076	-0.076	0.000	0.000	0.000	0.000
200	A	214	GLU	-1	-0.849	-0.895	12.748	0.423	0.423	0.000	0.000	0.000	0.000
201	A	215	LEU	0	-0.177	-0.102	9.928	0.055	0.055	0.000	0.000	0.000	0.000
202	A	216	ILE	0	-0.076	-0.062	6.901	0.571	0.571	0.000	0.000	0.000	0.000
203	A	217	LYN	0	0.159	0.141	3.066	-1.265	-0.150	0.125	-0.365	-0.875	-0.003

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