FMO DATABASE

FMODB ID: 8JZYY

Calculation Name: 2H6R-A-Xray311

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	206
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2178995.091464
FMO2-HF: Nuclear repulsion	2102168.207718
FMO2-HF: Total energy	-76826.883746
FMO2-MP2: Total energy	-77048.35266

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.
-11.025	-10.146	19.093	-9.704	-10.264	-0.056

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 : -0.067 / q_NPA : -0.063

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	0.043	0.058	3.797	0.419	1.957	-0.019	-0.675	-0.844	0.000
4	A	4	VAL	0	0.005	0.008	6.669	-0.479	-0.479	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.027	0.005	10.088	-0.020	-0.020	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.000	-0.026	13.258	-0.131	-0.131	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.033	-0.010	16.086	0.008	0.008	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.832	0.930	18.633	-0.373	-0.373	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.032	0.002	21.544	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	10	TYR	0	0.041	0.035	20.806	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.044	-0.004	25.493	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.984	-0.998	24.115	0.244	0.244	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.029	-0.014	21.552	0.026	0.026	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.019	0.025	23.324	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.011	-0.020	26.281	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.021	-0.014	25.146	0.014	0.014	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.882	0.956	24.786	-0.170	-0.170	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.079	0.026	21.481	0.023	0.023	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.011	-0.008	20.344	0.030	0.030	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.933	-0.986	20.244	0.204	0.204	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.038	-0.008	16.713	0.016	0.016	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.007	0.011	16.121	0.059	0.059	0.000	0.000	0.000	0.000
23	A	23	LYS	1	1.035	1.012	15.123	-0.146	-0.146	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.056	-0.004	16.012	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.004	-0.019	12.283	0.016	0.016	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.836	-0.943	11.128	0.270	0.270	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.844	0.917	11.684	-0.237	-0.237	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.038	-0.031	10.092	-0.060	-0.060	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.058	-0.031	6.879	-0.042	-0.042	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.934	-0.969	7.039	-0.242	-0.242	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.989	-0.983	9.513	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.072	-0.038	6.796	-0.191	-0.191	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.007	0.012	5.466	-0.260	-0.260	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.059	-0.035	2.575	-4.170	-1.931	0.862	-0.939	-2.162	-0.007
35	A	35	THR	0	0.001	0.002	3.220	-0.276	0.213	0.031	0.000	-0.519	0.000
36	A	36	ILE	0	0.000	0.004	5.329	0.829	0.906	0.000	-0.005	-0.072	0.000
37	A	37	GLY	0	-0.003	0.001	8.367	-0.319	-0.319	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.006	0.000	10.842	0.059	0.059	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.022	0.013	14.095	-0.064	-0.064	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.057	0.017	16.591	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.078	0.034	20.034	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.008	-0.021	23.409	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.041	-0.023	25.316	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.800	-0.889	23.658	0.185	0.185	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.035	-0.017	20.549	0.007	0.007	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.960	0.965	21.750	-0.086	-0.086	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.001	0.028	23.875	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.002	-0.012	18.065	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.017	0.009	18.661	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.965	-0.968	19.543	0.095	0.095	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.115	-0.062	21.191	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.053	-0.027	15.045	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.016	0.012	12.609	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.002	0.001	10.688	0.027	0.027	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.040	-0.032	9.031	-0.059	-0.059	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.055	0.046	12.330	0.056	0.056	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.066	-0.039	10.376	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.027	0.008	16.396	0.009	0.009	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.070	-0.042	18.183	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	60	HIS	0	-0.046	-0.065	19.944	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.034	0.004	21.277	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.800	-0.864	24.007	0.088	0.088	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.015	0.004	27.282	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.036	-0.010	28.371	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.013	-0.014	30.405	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.010	-0.003	31.549	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.041	0.013	34.162	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.066	-0.022	37.550	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	HIS	0	0.020	0.011	34.475	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	THR	0	0.016	-0.001	35.195	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.014	0.000	34.125	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	HIS	0	-0.043	-0.011	31.089	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.052	-0.012	24.970	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.001	0.004	27.869	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.071	0.017	24.835	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.828	-0.957	24.982	0.048	0.048	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.045	-0.007	27.254	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.016	0.007	21.317	0.009	0.009	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.925	0.960	21.795	-0.032	-0.032	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.928	-0.954	23.291	0.066	0.066	0.000	0.000	0.000	0.000
81	A	81	CYS	0	-0.116	-0.058	23.060	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.044	0.032	21.119	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	CYS	0	-0.094	-0.030	18.215	0.021	0.021	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.942	0.989	10.423	-0.295	-0.295	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.053	0.007	15.292	-0.041	-0.041	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.054	-0.030	16.008	0.018	0.018	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.029	0.008	13.679	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.006	-0.002	16.587	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.010	-0.015	17.977	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.114	0.061	16.861	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.093	-0.041	19.394	-0.027	-0.027	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.863	-0.939	21.400	0.264	0.264	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.831	0.922	22.832	-0.143	-0.143	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.946	0.988	22.299	-0.145	-0.145	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.006	0.020	22.637	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.008	0.000	25.730	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.017	-0.004	25.271	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.023	-0.004	26.094	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.884	-0.945	26.978	0.049	0.049	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.026	-0.007	20.894	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.907	-0.950	22.499	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.033	0.026	24.294	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.034	-0.016	21.280	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.053	0.029	18.554	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	ASN	0	0.021	-0.002	21.075	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.860	0.933	23.878	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	107	CYS	0	-0.030	-0.015	19.258	0.008	0.008	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.936	1.003	19.474	0.040	0.040	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.031	-0.017	20.452	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.035	-0.015	22.524	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.034	-0.018	19.071	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.091	-0.038	17.586	0.014	0.014	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.827	-0.938	10.088	0.094	0.094	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.053	-0.047	14.691	0.032	0.032	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.029	0.009	10.773	-0.038	-0.038	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.031	-0.021	13.196	0.052	0.052	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.042	-0.006	14.484	0.013	0.013	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.053	0.032	15.109	-0.041	-0.041	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.038	0.016	16.952	0.028	0.028	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.022	0.012	19.382	0.016	0.016	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.134	0.082	18.054	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.044	-0.050	19.109	-0.032	-0.032	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.008	-0.020	19.431	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.001	-0.034	15.761	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.962	0.992	17.306	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.042	-0.013	19.209	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.048	0.009	17.492	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.019	0.021	16.791	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.003	-0.005	17.686	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.074	-0.033	20.068	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.064	-0.015	17.525	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.027	0.002	14.522	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.782	-0.883	11.555	-0.133	-0.133	0.000	0.000	0.000	0.000
134	A	134	CYS	0	-0.047	-0.023	8.642	-0.103	-0.103	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.015	0.006	10.196	0.103	0.103	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.006	0.010	10.558	0.007	0.007	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.037	-0.023	11.748	-0.050	-0.050	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.872	-0.962	13.589	0.360	0.360	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.027	0.000	15.906	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.008	-0.014	17.426	0.034	0.034	0.000	0.000	0.000	0.000
141	A	141	NME	0	-0.015	0.076	19.447	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	154	ACE	0	0.003	-0.067	18.382	0.010	0.010	0.000	0.000	0.000	0.000
143	A	155	GLU	-1	-0.941	-0.972	18.618	0.112	0.112	0.000	0.000	0.000	0.000
144	A	156	VAL	0	-0.048	-0.032	17.278	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	157	VAL	0	0.054	0.025	11.283	0.000	0.000	0.000	0.000	0.000	0.000
146	A	158	GLU	-1	-0.816	-0.908	12.980	-0.053	-0.053	0.000	0.000	0.000	0.000
147	A	159	GLY	0	-0.037	-0.053	14.349	-0.055	-0.055	0.000	0.000	0.000	0.000
148	A	160	THR	0	-0.021	-0.016	13.660	-0.026	-0.026	0.000	0.000	0.000	0.000
149	A	161	VAL	0	0.026	0.024	9.977	-0.037	-0.037	0.000	0.000	0.000	0.000
150	A	162	ARG	1	0.898	0.964	12.755	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	163	ALA	0	-0.014	0.003	15.738	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	164	VAL	0	0.007	-0.007	13.359	0.008	0.008	0.000	0.000	0.000	0.000
153	A	165	LYS	1	0.923	0.958	8.881	0.722	0.722	0.000	0.000	0.000	0.000
154	A	166	GLU	-1	-0.958	-0.967	15.055	-0.123	-0.123	0.000	0.000	0.000	0.000
155	A	167	ILE	0	-0.122	-0.035	18.333	0.014	0.014	0.000	0.000	0.000	0.000
156	A	168	ASN	0	0.027	-0.003	15.922	-0.034	-0.034	0.000	0.000	0.000	0.000
157	A	169	LYS	1	0.948	0.974	13.965	0.407	0.407	0.000	0.000	0.000	0.000
158	A	170	ASP	-1	-0.978	-0.971	12.231	-0.484	-0.484	0.000	0.000	0.000	0.000
159	A	171	VAL	0	-0.016	0.012	11.805	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	172	LYS	1	0.950	0.985	4.120	1.558	1.682	0.000	-0.009	-0.114	0.000
161	A	173	VAL	0	0.017	0.004	7.795	0.221	0.221	0.000	0.000	0.000	0.000
162	A	174	LEU	0	-0.018	-0.008	5.518	-0.069	-0.069	0.000	0.000	0.000	0.000
163	A	175	CYS	0	0.001	0.006	7.567	-0.170	-0.170	0.000	0.000	0.000	0.000
164	A	176	GLY	0	0.062	0.019	9.604	0.261	0.261	0.000	0.000	0.000	0.000
165	A	177	ALA	0	-0.030	-0.017	12.190	-0.096	-0.096	0.000	0.000	0.000	0.000
166	A	178	GLY	0	-0.044	-0.010	14.544	0.017	0.017	0.000	0.000	0.000	0.000
167	A	179	ILE	0	0.028	0.004	9.926	0.031	0.031	0.000	0.000	0.000	0.000
168	A	180	SER	0	-0.129	-0.064	13.975	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	181	LYS	1	0.852	0.920	15.140	-0.469	-0.469	0.000	0.000	0.000	0.000
170	A	182	GLY	0	0.083	0.051	11.525	0.102	0.102	0.000	0.000	0.000	0.000
171	A	183	GLU	-1	-0.942	-0.980	11.067	0.567	0.567	0.000	0.000	0.000	0.000
172	A	184	ASP	-1	-0.825	-0.919	11.890	0.670	0.670	0.000	0.000	0.000	0.000
173	A	185	VAL	0	-0.048	-0.010	6.687	0.116	0.116	0.000	0.000	0.000	0.000
174	A	186	LYS	1	0.914	0.958	7.536	-0.261	-0.261	0.000	0.000	0.000	0.000
175	A	187	ALA	0	0.014	-0.006	8.631	-0.122	-0.122	0.000	0.000	0.000	0.000
176	A	188	ALA	0	-0.016	0.004	8.207	-0.182	-0.182	0.000	0.000	0.000	0.000
177	A	189	LEU	0	-0.024	-0.023	3.741	-0.297	-0.084	0.002	-0.031	-0.184	0.000
178	A	190	ASP	-1	-0.904	-0.950	6.244	-0.374	-0.374	0.000	0.000	0.000	0.000
179	A	191	LEU	0	-0.075	-0.034	9.241	-0.133	-0.133	0.000	0.000	0.000	0.000
180	A	192	GLY	0	-0.032	-0.028	8.677	-0.033	-0.033	0.000	0.000	0.000	0.000
181	A	193	ALA	0	-0.040	-0.010	6.523	-0.257	-0.257	0.000	0.000	0.000	0.000
182	A	194	GLU	-1	-0.894	-0.962	2.879	-2.397	-1.535	0.157	-0.226	-0.793	-0.001
183	A	195	GLY	0	-0.009	-0.033	2.023	-7.095	-7.967	7.288	-3.970	-2.447	-0.044
184	A	196	VAL	0	-0.036	-0.009	3.562	-0.605	-0.410	0.015	0.002	-0.210	0.000
185	A	197	LEU	0	-0.018	0.003	6.915	-0.148	-0.148	0.000	0.000	0.000	0.000
186	A	198	LEU	0	0.021	0.017	10.217	-0.148	-0.148	0.000	0.000	0.000	0.000
187	A	199	ALA	0	0.049	0.014	13.334	-0.046	-0.046	0.000	0.000	0.000	0.000
188	A	200	SER	0	0.004	0.003	16.746	0.018	0.018	0.000	0.000	0.000	0.000
189	A	201	GLY	0	-0.015	-0.011	16.724	-0.040	-0.040	0.000	0.000	0.000	0.000
190	A	202	VAL	0	0.006	0.005	13.554	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	203	VAL	0	-0.001	-0.004	16.978	-0.048	-0.048	0.000	0.000	0.000	0.000
192	A	204	LYS	1	0.948	0.989	19.794	-0.415	-0.415	0.000	0.000	0.000	0.000
193	A	205	ALA	0	-0.048	-0.032	19.712	-0.031	-0.031	0.000	0.000	0.000	0.000
194	A	206	LYS	1	0.964	0.987	21.652	-0.215	-0.215	0.000	0.000	0.000	0.000
195	A	207	ASN	0	0.020	0.015	20.958	0.001	0.001	0.000	0.000	0.000	0.000
196	A	208	VAL	0	0.070	0.022	17.141	0.028	0.028	0.000	0.000	0.000	0.000
197	A	209	GLU	-1	-0.763	-0.869	16.064	0.319	0.319	0.000	0.000	0.000	0.000
198	A	210	GLU	-1	-0.949	-0.981	15.823	0.335	0.335	0.000	0.000	0.000	0.000
199	A	211	ALA	0	-0.046	-0.022	16.357	0.030	0.030	0.000	0.000	0.000	0.000
200	A	212	ILE	0	0.017	0.000	10.809	0.109	0.109	0.000	0.000	0.000	0.000
201	A	213	ARG	1	0.946	0.957	11.240	-0.102	-0.102	0.000	0.000	0.000	0.000
202	A	214	GLU	-1	-0.850	-0.895	12.782	0.507	0.507	0.000	0.000	0.000	0.000
203	A	215	LEU	0	-0.168	-0.097	9.979	0.071	0.071	0.000	0.000	0.000	0.000
204	A	216	ILE	0	0.123	0.057	6.900	0.758	0.758	0.000	0.000	0.000	0.000
205	A	217	LYN	0	0.105	0.148	4.065	-0.728	-0.420	0.001	-0.036	-0.272	0.000
206	A	218	NME	0	-0.158	-0.107	1.863	2.156	-2.138	10.756	-3.815	-2.647	-0.004

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