FMO DATABASE

FMODB ID: 8249Y

Calculation Name: 1JSX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JSX

Chain ID: A

ChEMBL ID:

UniProt ID: P0A6U5

Base Structure: X-ray

Registration Date: 2023-06-19

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	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2242053.22789
FMO2-HF: Nuclear repulsion	2165097.167481
FMO2-HF: Total energy	-76956.060409
FMO2-MP2: Total energy	-77182.077834

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.
-12.883	-11.768	9.844	-4.695	-6.264	-0.012

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 : 0.021 / q_NPA : -0.014

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	ASN	0	0.024	0.010	1.999	-5.539	-4.778	5.762	-3.097	-3.425	-0.025
4	A	4	LYS	1	0.918	0.957	2.380	-9.899	-9.749	4.084	-1.595	-2.639	0.013
5	A	5	LEU	0	0.015	0.021	4.852	-0.147	-0.147	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.016	-0.027	7.381	0.170	0.170	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.014	-0.010	8.258	0.073	0.073	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.037	-0.016	9.805	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.005	0.006	11.592	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.819	0.896	11.484	-0.048	-0.048	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.812	-0.892	14.119	0.360	0.360	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.015	0.001	16.034	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.025	-0.021	18.566	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.044	-0.015	18.932	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.022	0.000	19.223	0.020	0.020	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.009	-0.006	15.448	0.012	0.012	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.011	-0.006	18.580	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.855	-0.938	16.352	0.258	0.258	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.010	0.013	15.768	0.058	0.058	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.076	0.054	16.493	0.037	0.037	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.869	0.931	10.818	-0.466	-0.466	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.048	-0.047	11.953	0.200	0.200	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.020	-0.001	12.166	0.125	0.125	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.040	0.026	11.282	0.080	0.080	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.049	-0.031	6.822	0.387	0.387	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.011	0.006	7.766	0.579	0.579	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.014	-0.015	9.784	0.022	0.022	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.004	-0.002	5.094	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.015	-0.005	4.712	1.556	1.665	-0.001	-0.001	-0.107	0.000
30	A	30	MET	0	-0.025	0.005	6.659	-0.499	-0.499	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.007	0.002	9.638	-0.188	-0.188	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.013	-0.005	5.237	-0.329	-0.234	-0.001	-0.002	-0.093	0.000
33	A	33	LYS	1	0.933	0.965	7.826	-0.117	-0.117	0.000	0.000	0.000	0.000
34	A	34	TRP	0	-0.045	-0.008	9.968	-0.057	-0.057	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.084	-0.036	10.566	-0.070	-0.070	0.000	0.000	0.000	0.000
36	A	48	GLU	-1	-0.772	-0.872	9.325	-0.088	-0.088	0.000	0.000	0.000	0.000
37	A	49	MET	0	0.034	0.023	10.554	0.067	0.067	0.000	0.000	0.000	0.000
38	A	50	LEU	0	-0.003	0.013	7.172	0.033	0.033	0.000	0.000	0.000	0.000
39	A	51	VAL	0	0.025	0.005	7.435	0.079	0.079	0.000	0.000	0.000	0.000
40	A	52	ARG	1	0.843	0.891	9.979	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	53	HIS	0	0.066	0.037	13.414	0.011	0.011	0.000	0.000	0.000	0.000
42	A	54	ILE	0	-0.016	0.014	10.344	0.011	0.011	0.000	0.000	0.000	0.000
43	A	55	LEU	0	0.036	0.018	13.546	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	56	ASP	-1	-0.799	-0.885	15.369	0.082	0.082	0.000	0.000	0.000	0.000
45	A	57	SER	0	-0.053	-0.047	16.854	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	58	ILE	0	-0.005	-0.007	14.833	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	59	VAL	0	-0.013	-0.009	18.691	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	60	VAL	0	0.014	0.000	21.178	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	61	ALA	0	0.027	0.014	21.831	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	62	PRO	0	-0.020	-0.010	23.582	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	63	TYR	0	0.002	0.006	25.943	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	64	LEU	0	-0.024	0.015	25.061	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	65	GLN	0	-0.011	-0.006	29.159	0.001	0.001	0.000	0.000	0.000	0.000
54	A	66	GLY	0	0.015	-0.009	32.580	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	67	GLU	-1	-0.954	-0.971	31.553	0.078	0.078	0.000	0.000	0.000	0.000
56	A	68	ARG	1	0.856	0.936	31.090	-0.056	-0.056	0.000	0.000	0.000	0.000
57	A	69	PHE	0	-0.011	0.001	27.759	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	70	ILE	0	-0.009	-0.001	28.026	0.002	0.002	0.000	0.000	0.000	0.000
59	A	71	ASP	-1	-0.786	-0.865	22.099	0.113	0.113	0.000	0.000	0.000	0.000
60	A	72	VAL	0	0.029	0.018	25.705	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	73	GLY	0	-0.003	0.016	25.394	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	74	THR	0	0.007	-0.021	21.301	0.004	0.004	0.000	0.000	0.000	0.000
63	A	75	GLY	0	0.005	0.007	19.873	0.012	0.012	0.000	0.000	0.000	0.000
64	A	76	PRO	0	-0.050	-0.042	15.166	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	77	GLY	0	0.033	0.026	16.570	0.041	0.041	0.000	0.000	0.000	0.000
66	A	78	LEU	0	-0.051	-0.003	13.941	0.030	0.030	0.000	0.000	0.000	0.000
67	A	79	PRO	0	0.085	0.023	18.088	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	80	GLY	0	0.050	0.000	19.216	0.021	0.021	0.000	0.000	0.000	0.000
69	A	81	ILE	0	-0.024	-0.001	15.702	0.001	0.001	0.000	0.000	0.000	0.000
70	A	82	PRO	0	-0.016	-0.014	14.460	0.016	0.016	0.000	0.000	0.000	0.000
71	A	83	LEU	0	0.001	0.015	16.851	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	84	SER	0	-0.021	-0.014	19.654	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	85	ILE	0	-0.016	-0.003	14.969	0.004	0.004	0.000	0.000	0.000	0.000
74	A	86	VAL	0	-0.035	-0.029	18.062	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	87	ARG	1	0.747	0.866	20.683	-0.131	-0.131	0.000	0.000	0.000	0.000
76	A	88	PRO	0	0.008	-0.005	22.371	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	89	GLU	-1	-0.838	-0.900	24.665	0.116	0.116	0.000	0.000	0.000	0.000
78	A	90	ALA	0	0.015	0.024	27.160	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	91	HIS	0	-0.037	-0.031	26.818	0.014	0.014	0.000	0.000	0.000	0.000
80	A	92	PHE	0	0.004	-0.005	24.468	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	93	THR	0	-0.022	-0.034	25.993	0.004	0.004	0.000	0.000	0.000	0.000
82	A	94	LEU	0	-0.050	-0.025	21.220	0.005	0.005	0.000	0.000	0.000	0.000
83	A	95	LEU	0	0.046	0.031	25.029	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	96	ASP	-1	-0.772	-0.885	23.762	0.047	0.047	0.000	0.000	0.000	0.000
85	A	97	SER	0	0.039	0.002	26.261	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	98	LEU	0	-0.059	-0.019	25.269	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	99	GLY	0	0.049	0.019	24.725	0.005	0.005	0.000	0.000	0.000	0.000
88	A	100	LYS	1	0.884	0.942	18.785	0.040	0.040	0.000	0.000	0.000	0.000
89	A	101	ARG	1	0.902	0.940	20.315	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	102	VAL	0	0.057	0.034	20.836	0.015	0.015	0.000	0.000	0.000	0.000
91	A	103	ARG	1	0.942	0.969	22.571	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	104	PHE	0	-0.013	0.004	13.079	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	105	LEU	0	0.050	0.016	18.166	0.024	0.024	0.000	0.000	0.000	0.000
94	A	106	ARG	1	0.911	0.947	19.824	-0.050	-0.050	0.000	0.000	0.000	0.000
95	A	107	GLN	0	-0.036	-0.016	17.538	0.007	0.007	0.000	0.000	0.000	0.000
96	A	108	VAL	0	0.003	-0.009	14.661	0.018	0.018	0.000	0.000	0.000	0.000
97	A	109	GLN	0	-0.026	-0.016	17.085	0.014	0.014	0.000	0.000	0.000	0.000
98	A	110	HIS	0	-0.034	-0.008	19.424	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	111	GLU	-1	-0.954	-0.992	15.367	0.169	0.169	0.000	0.000	0.000	0.000
100	A	112	LEU	0	-0.078	-0.039	13.397	0.028	0.028	0.000	0.000	0.000	0.000
101	A	113	LYS	1	0.926	0.971	17.309	-0.156	-0.156	0.000	0.000	0.000	0.000
102	A	114	LEU	0	0.000	0.012	17.929	0.000	0.000	0.000	0.000	0.000	0.000
103	A	115	GLU	-1	-0.912	-0.968	21.888	0.102	0.102	0.000	0.000	0.000	0.000
104	A	116	ASN	0	-0.038	0.001	23.427	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	117	ILE	0	-0.007	-0.008	20.917	0.002	0.002	0.000	0.000	0.000	0.000
106	A	118	GLU	-1	-0.801	-0.865	25.145	0.062	0.062	0.000	0.000	0.000	0.000
107	A	119	PRO	0	-0.022	0.003	23.035	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	120	VAL	0	0.016	0.014	25.456	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	121	GLN	0	-0.064	-0.040	27.746	0.001	0.001	0.000	0.000	0.000	0.000
110	A	122	SER	0	0.033	-0.002	29.247	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	123	ARG	1	0.862	0.928	30.949	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	124	VAL	0	0.052	0.018	31.728	0.002	0.002	0.000	0.000	0.000	0.000
113	A	125	GLU	-1	-0.799	-0.882	33.930	0.029	0.029	0.000	0.000	0.000	0.000
114	A	126	GLU	-1	-0.911	-0.930	35.311	0.021	0.021	0.000	0.000	0.000	0.000
115	A	127	PHE	0	0.000	0.002	32.418	0.001	0.001	0.000	0.000	0.000	0.000
116	A	128	PRO	0	0.005	-0.013	35.371	0.000	0.000	0.000	0.000	0.000	0.000
117	A	129	SER	0	-0.006	-0.016	36.530	0.000	0.000	0.000	0.000	0.000	0.000
118	A	130	GLU	-1	-0.921	-0.934	37.428	0.030	0.030	0.000	0.000	0.000	0.000
119	A	131	PRO	0	-0.035	-0.002	37.081	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	132	PRO	0	0.037	0.013	37.077	0.003	0.003	0.000	0.000	0.000	0.000
121	A	133	PHE	0	-0.032	-0.014	31.461	0.003	0.003	0.000	0.000	0.000	0.000
122	A	134	ASP	-1	-0.761	-0.882	33.251	0.060	0.060	0.000	0.000	0.000	0.000
123	A	135	GLY	0	-0.037	-0.032	31.318	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	136	VAL	0	-0.009	0.005	30.157	0.005	0.005	0.000	0.000	0.000	0.000
125	A	137	ILE	0	-0.021	-0.009	24.234	0.000	0.000	0.000	0.000	0.000	0.000
126	A	138	SER	0	0.038	-0.017	25.035	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	139	ARG	1	0.824	0.914	19.538	-0.072	-0.072	0.000	0.000	0.000	0.000
128	A	140	ALA	0	-0.091	-0.048	23.549	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	141	PHE	0	0.008	0.010	25.599	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	142	ALA	0	-0.005	0.009	28.177	0.002	0.002	0.000	0.000	0.000	0.000
131	A	143	SER	0	-0.037	-0.051	29.971	0.001	0.001	0.000	0.000	0.000	0.000
132	A	144	LEU	0	0.022	-0.007	31.162	0.002	0.002	0.000	0.000	0.000	0.000
133	A	145	ASN	0	0.009	0.016	33.281	0.002	0.002	0.000	0.000	0.000	0.000
134	A	146	ASP	-1	-0.829	-0.884	32.577	0.022	0.022	0.000	0.000	0.000	0.000
135	A	147	MET	0	-0.043	-0.020	29.373	0.002	0.002	0.000	0.000	0.000	0.000
136	A	148	VAL	0	0.011	0.013	32.348	0.002	0.002	0.000	0.000	0.000	0.000
137	A	149	SER	0	0.020	0.004	35.494	0.000	0.000	0.000	0.000	0.000	0.000
138	A	150	TRP	0	-0.072	-0.038	33.560	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	151	CYS	0	-0.062	-0.027	32.261	0.002	0.002	0.000	0.000	0.000	0.000
140	A	152	HIS	1	0.813	0.891	34.988	-0.026	-0.026	0.000	0.000	0.000	0.000
141	A	153	HIS	0	0.007	-0.008	36.050	0.000	0.000	0.000	0.000	0.000	0.000
142	A	154	LEU	0	-0.035	0.004	32.343	0.001	0.001	0.000	0.000	0.000	0.000
143	A	155	PRO	0	-0.008	0.007	35.550	0.003	0.003	0.000	0.000	0.000	0.000
144	A	156	GLY	0	0.064	0.023	36.816	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	157	GLU	-1	-0.845	-0.909	39.922	0.032	0.032	0.000	0.000	0.000	0.000
146	A	158	GLN	0	0.001	-0.008	40.790	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	159	GLY	0	0.026	0.035	36.736	0.002	0.002	0.000	0.000	0.000	0.000
148	A	160	ARG	1	0.773	0.858	33.780	-0.058	-0.058	0.000	0.000	0.000	0.000
149	A	161	PHE	0	0.010	0.008	32.283	0.002	0.002	0.000	0.000	0.000	0.000
150	A	162	TYR	0	0.009	-0.005	28.019	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	163	ALA	0	0.038	0.007	27.378	0.002	0.002	0.000	0.000	0.000	0.000
152	A	164	LEU	0	-0.043	-0.008	21.624	0.000	0.000	0.000	0.000	0.000	0.000
153	A	165	LYS	1	0.827	0.899	25.523	-0.038	-0.038	0.000	0.000	0.000	0.000
154	A	166	GLY	0	0.023	0.015	25.092	0.005	0.005	0.000	0.000	0.000	0.000
155	A	167	GLN	0	0.019	-0.005	25.906	0.002	0.002	0.000	0.000	0.000	0.000
156	A	168	MET	0	0.021	0.020	29.407	0.004	0.004	0.000	0.000	0.000	0.000
157	A	169	PRO	0	-0.009	0.000	30.990	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	170	GLU	-1	-0.927	-0.979	33.018	0.025	0.025	0.000	0.000	0.000	0.000
159	A	171	ASP	-1	-0.887	-0.944	36.267	0.018	0.018	0.000	0.000	0.000	0.000
160	A	172	GLU	-1	-0.808	-0.908	31.242	0.031	0.031	0.000	0.000	0.000	0.000
161	A	173	ILE	0	-0.028	-0.020	34.941	0.001	0.001	0.000	0.000	0.000	0.000
162	A	174	ALA	0	-0.016	-0.003	37.742	0.000	0.000	0.000	0.000	0.000	0.000
163	A	175	LEU	0	-0.023	-0.004	38.383	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	176	LEU	0	-0.052	-0.009	36.460	0.000	0.000	0.000	0.000	0.000	0.000
165	A	177	PRO	0	-0.022	-0.002	40.035	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	178	GLU	-1	-0.907	-0.952	42.845	0.024	0.024	0.000	0.000	0.000	0.000
167	A	179	GLU	-1	-0.884	-0.943	44.171	0.022	0.022	0.000	0.000	0.000	0.000
168	A	180	TYR	0	-0.052	-0.034	39.726	0.003	0.003	0.000	0.000	0.000	0.000
169	A	181	GLN	0	-0.023	-0.003	40.938	0.000	0.000	0.000	0.000	0.000	0.000
170	A	182	VAL	0	0.003	-0.015	35.848	0.002	0.002	0.000	0.000	0.000	0.000
171	A	183	GLU	-1	-0.799	-0.854	36.561	0.050	0.050	0.000	0.000	0.000	0.000
172	A	184	SER	0	-0.027	-0.026	34.766	0.001	0.001	0.000	0.000	0.000	0.000
173	A	185	VAL	0	0.017	-0.003	31.895	0.001	0.001	0.000	0.000	0.000	0.000
174	A	186	VAL	0	-0.001	0.013	29.107	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	187	LYS	1	0.856	0.928	29.005	-0.040	-0.040	0.000	0.000	0.000	0.000
176	A	188	LEU	0	-0.045	-0.022	24.139	0.003	0.003	0.000	0.000	0.000	0.000
177	A	189	GLN	0	-0.004	-0.014	25.299	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	190	VAL	0	0.021	0.016	20.620	0.001	0.001	0.000	0.000	0.000	0.000
179	A	191	PRO	0	-0.021	0.008	18.188	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	192	ALA	0	0.053	0.018	18.753	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	193	LEU	0	-0.089	-0.043	16.495	0.005	0.005	0.000	0.000	0.000	0.000
182	A	194	ASP	-1	-0.819	-0.918	20.299	0.027	0.027	0.000	0.000	0.000	0.000
183	A	195	GLY	0	-0.054	-0.038	21.467	0.002	0.002	0.000	0.000	0.000	0.000
184	A	196	GLU	-1	-0.849	-0.899	22.513	0.044	0.044	0.000	0.000	0.000	0.000
185	A	197	ARG	1	0.804	0.885	19.330	-0.065	-0.065	0.000	0.000	0.000	0.000
186	A	198	HIS	0	0.002	-0.012	25.379	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	199	LEU	0	-0.013	0.001	26.070	0.001	0.001	0.000	0.000	0.000	0.000
188	A	200	VAL	0	0.002	0.002	28.153	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	201	VAL	0	-0.014	-0.003	30.752	0.004	0.004	0.000	0.000	0.000	0.000
190	A	202	ILE	0	0.002	-0.002	33.177	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	203	LYS	1	0.813	0.899	35.971	-0.039	-0.039	0.000	0.000	0.000	0.000
192	A	204	ALA	0	0.062	0.031	38.786	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	205	ASN	0	-0.011	-0.006	41.665	0.002	0.002	0.000	0.000	0.000	0.000
194	A	206	LYS	1	0.800	0.891	44.472	-0.033	-0.033	0.000	0.000	0.000	0.000
195	A	207	ILE	0	-0.020	-0.009	47.570	-0.002	-0.002	0.000	0.000	0.000	0.000

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