FMO DATABASE

FMODB ID: YZQZ2

Calculation Name: 5J98-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5J98

Chain ID: A

ChEMBL ID:

UniProt ID: A7LM73

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3147889.377279
FMO2-HF: Nuclear repulsion	3047349.67521
FMO2-HF: Total energy	-100539.702069
FMO2-MP2: Total energy	-100832.653372

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.
-2.516	1.316	-0.005	-1.489	-2.337	0.003

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 : 0.027 / q_NPA : 0.005

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	ARG	1	0.913	0.956	3.640	-3.071	-0.649	-0.021	-1.055	-1.345	0.004
4	A	4	THR	0	0.004	0.004	3.533	0.143	0.994	0.016	-0.318	-0.550	-0.001
5	A	5	PHE	0	-0.051	-0.005	3.608	-0.746	-0.304	0.001	-0.104	-0.339	0.000
6	A	6	THR	0	0.004	-0.005	4.889	1.041	1.158	-0.001	-0.012	-0.103	0.000
7	A	7	PRO	0	-0.017	0.009	7.796	0.252	0.252	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.038	-0.029	9.747	0.147	0.147	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.043	0.028	11.530	0.077	0.077	0.000	0.000	0.000	0.000
10	A	10	MET	0	-0.011	-0.008	14.140	0.101	0.101	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.050	-0.036	16.821	-0.057	-0.057	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.008	-0.001	19.223	0.029	0.029	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.012	0.020	22.360	0.031	0.031	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.014	0.009	21.565	-0.043	-0.043	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.013	0.000	16.904	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.012	0.013	21.138	0.035	0.035	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.009	-0.012	22.609	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.048	0.031	22.327	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.037	0.005	24.044	0.015	0.015	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.041	-0.033	23.454	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.832	-0.905	20.809	-0.189	-0.189	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.037	0.016	23.617	0.017	0.017	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.931	0.976	26.965	0.086	0.086	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.053	-0.019	28.514	0.008	0.008	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.020	-0.005	30.320	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.008	-0.002	29.105	0.008	0.008	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.037	0.022	31.855	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-1.023	-1.026	29.755	-0.052	-0.052	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.044	-0.011	24.807	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.015	-0.009	24.221	0.016	0.016	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.019	-0.034	19.592	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.797	-0.872	18.754	0.011	0.011	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.015	0.003	17.825	0.005	0.005	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.846	0.902	20.727	-0.050	-0.050	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.871	-0.941	22.642	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.017	0.003	24.516	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.012	-0.012	24.282	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.866	0.949	25.671	-0.054	-0.054	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.923	0.976	29.009	0.034	0.034	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.018	-0.021	30.978	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.025	0.015	29.698	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.025	0.020	33.696	0.007	0.007	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.073	-0.057	31.910	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	TRP	0	0.001	-0.029	35.301	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.847	-0.895	38.524	0.010	0.010	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.010	0.009	41.986	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.021	0.001	45.191	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.101	-0.044	47.468	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.061	0.025	51.057	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.750	-0.905	54.646	0.026	0.026	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.017	0.004	57.110	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.008	-0.003	51.401	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.016	0.032	51.965	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.896	0.928	51.983	-0.045	-0.045	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.027	0.019	56.774	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.003	-0.002	60.490	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.851	0.921	56.040	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.962	0.982	58.064	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.010	0.009	55.684	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.025	-0.006	53.128	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.038	-0.027	47.799	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.024	-0.020	48.360	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.024	0.004	42.606	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.042	-0.033	41.217	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.033	0.003	37.694	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.029	0.038	35.335	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.011	0.034	33.371	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	TYR	0	0.020	-0.011	29.121	0.018	0.018	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.065	0.033	25.530	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.027	0.032	24.785	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.017	0.017	26.607	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.064	-0.024	30.315	0.009	0.009	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.981	0.990	31.925	-0.055	-0.055	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.010	0.011	32.347	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.041	-0.027	34.741	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.006	0.017	36.238	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.791	-0.889	38.858	0.012	0.012	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.017	-0.008	42.652	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.062	-0.031	45.402	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.072	-0.028	40.691	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.072	0.017	40.872	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.049	0.023	36.724	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	TRP	0	0.010	0.005	34.004	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.000	-0.020	35.751	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.023	0.004	36.745	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.039	-0.012	34.461	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.829	0.934	31.379	0.018	0.018	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.895	-0.955	28.513	0.019	0.019	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.011	0.005	29.811	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.051	0.012	26.177	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.000	0.015	24.961	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.004	0.019	24.591	0.015	0.015	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.056	0.038	22.539	0.011	0.011	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.025	-0.006	20.139	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.025	-0.049	19.721	0.024	0.024	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.038	-0.016	20.269	0.032	0.032	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.024	0.022	16.660	0.010	0.010	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.024	-0.021	14.529	0.054	0.054	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.880	0.937	16.201	-0.354	-0.354	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.022	-0.026	17.178	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	101	PHE	0	0.019	0.009	19.657	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.863	0.907	21.907	-0.245	-0.245	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.070	0.054	23.987	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.013	-0.006	26.642	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.038	-0.029	28.373	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.852	0.915	31.506	-0.064	-0.064	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.003	-0.012	34.268	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.817	0.879	36.949	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.018	0.003	39.935	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.029	0.018	42.775	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.000	0.000	45.260	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.749	-0.858	48.492	0.011	0.011	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.015	0.014	51.129	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.033	-0.010	52.662	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.002	-0.025	55.150	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.054	-0.027	56.077	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.029	0.002	54.318	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.041	0.028	48.177	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	TRP	0	-0.018	-0.003	47.354	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.022	0.006	42.910	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.015	-0.014	44.337	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	HIS	0	0.033	0.005	35.874	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	HIS	1	0.798	0.889	40.173	-0.077	-0.077	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.044	0.038	36.312	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.830	-0.896	36.087	0.113	0.113	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.775	0.873	38.279	-0.082	-0.082	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.019	0.014	34.147	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.007	0.002	36.432	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.010	-0.010	34.303	0.008	0.008	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.016	-0.007	34.714	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.034	-0.039	31.960	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.889	0.923	34.193	-0.048	-0.048	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.011	0.016	37.606	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.035	-0.004	40.278	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.048	0.019	43.729	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.060	0.019	46.832	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.799	0.892	50.260	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	138	TYR	0	-0.023	-0.006	48.078	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.020	0.024	46.175	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.036	0.015	47.447	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.045	0.003	49.188	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.890	0.938	43.742	-0.080	-0.080	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.765	-0.881	44.648	0.080	0.080	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.031	0.004	47.248	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.024	0.008	50.005	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.848	0.924	49.692	-0.040	-0.040	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.051	-0.017	47.277	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	HIS	0	0.065	0.026	49.203	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.010	-0.015	47.145	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	TYR	0	-0.052	-0.030	41.765	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.003	0.007	41.152	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.024	-0.028	43.225	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.007	0.003	44.846	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.009	-0.008	46.752	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.001	-0.027	47.864	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	ASN	0	0.036	0.001	51.000	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	MET	0	0.023	0.018	49.564	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.047	-0.023	53.747	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.022	-0.001	53.264	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	ASN	0	0.050	0.010	47.558	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.863	0.928	50.127	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.003	0.003	43.909	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.047	-0.003	44.220	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.815	-0.888	40.561	0.028	0.028	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.018	-0.007	39.103	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.818	-0.893	33.739	0.079	0.079	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.043	-0.018	34.459	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.025	0.020	33.000	0.005	0.005	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.023	0.006	26.547	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.034	-0.030	31.050	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	GLN	0	0.009	-0.005	28.158	0.011	0.011	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.039	-0.016	30.362	0.005	0.005	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.023	0.025	27.169	0.008	0.008	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.001	0.009	21.277	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	175	TYR	0	0.001	-0.003	16.411	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.046	0.048	23.072	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	177	MET	0	-0.108	-0.069	22.755	0.027	0.027	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.006	0.013	19.969	-0.029	-0.029	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.031	-0.038	20.561	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.029	0.005	24.256	0.006	0.006	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.018	0.010	26.391	-0.022	-0.022	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.751	-0.853	28.740	0.103	0.103	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.055	-0.015	31.664	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	ASN	0	0.004	-0.015	28.645	0.010	0.010	0.000	0.000	0.000	0.000
185	A	185	THR	0	0.023	0.001	31.750	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.008	0.014	30.052	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.004	0.008	27.328	0.020	0.020	0.000	0.000	0.000	0.000
188	A	188	SER	0	0.043	0.013	30.300	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	PHE	0	0.013	0.005	30.935	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.828	-0.924	26.300	0.262	0.262	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.795	0.891	29.121	-0.133	-0.133	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.037	-0.009	30.554	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.890	0.929	32.191	-0.151	-0.151	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.006	0.011	27.061	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.013	-0.006	26.895	0.018	0.018	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.056	0.031	28.353	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.002	0.001	29.120	0.007	0.007	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.010	0.016	32.446	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.809	-0.909	35.888	0.086	0.086	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.009	-0.011	38.493	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.074	-0.029	40.189	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.048	0.029	42.164	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.044	0.010	45.977	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.008	0.022	49.709	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.906	-0.957	53.079	0.041	0.041	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.045	0.010	55.664	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.889	-0.948	59.102	0.030	0.030	0.000	0.000	0.000	0.000
208	A	208	GLN	0	0.009	0.022	59.710	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.010	0.020	59.796	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.050	-0.018	54.504	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	PRO	0	-0.007	0.011	57.002	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.917	0.964	58.163	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.869	-0.955	55.975	0.008	0.008	0.000	0.000	0.000	0.000
214	A	214	GLY	0	-0.020	-0.012	54.310	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.078	-0.036	50.904	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.837	-0.907	46.973	0.013	0.013	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.060	-0.031	44.028	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	SER	0	0.013	-0.030	42.136	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.049	-0.026	37.764	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	TYR	0	0.038	0.019	36.716	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	TYR	0	-0.079	-0.071	28.343	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.019	0.005	30.444	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.017	0.001	25.116	0.009	0.009	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.016	0.017	28.466	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.887	-0.974	27.588	0.077	0.077	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.856	-0.924	26.476	0.142	0.142	0.000	0.000	0.000	0.000
227	A	227	PHE	0	-0.012	-0.002	22.806	0.023	0.023	0.000	0.000	0.000	0.000
228	A	228	SER	0	-0.020	-0.015	19.501	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	PHE	0	0.013	0.008	18.512	0.017	0.017	0.000	0.000	0.000	0.000
230	A	230	ASN	0	-0.020	-0.010	16.619	-0.019	-0.019	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.011	-0.013	12.150	0.054	0.054	0.000	0.000	0.000	0.000
232	A	232	PHE	0	-0.005	0.017	9.683	-0.035	-0.035	0.000	0.000	0.000	0.000
233	A	233	CYS	0	-0.064	-0.025	10.724	0.169	0.169	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.010	-0.001	12.835	-0.078	-0.078	0.000	0.000	0.000	0.000
235	A	235	PHE	0	0.046	0.022	13.868	0.029	0.029	0.000	0.000	0.000	0.000
236	A	236	PRO	0	-0.031	0.001	16.994	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	237	PRO	0	-0.006	-0.014	20.047	-0.024	-0.024	0.000	0.000	0.000	0.000
238	A	238	MET	0	-0.014	-0.005	21.028	0.021	0.021	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.016	-0.007	24.714	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	240	TYR	0	0.025	0.019	25.388	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	241	CYS	0	0.000	-0.006	29.876	0.007	0.007	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.896	-0.933	31.847	-0.089	-0.089	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.942	-0.977	31.653	-0.081	-0.081	0.000	0.000	0.000	0.000
244	A	244	THR	0	-0.118	-0.055	34.634	0.008	0.008	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.032	-0.027	37.153	0.005	0.005	0.000	0.000	0.000	0.000
246	A	246	SER	0	0.039	0.022	39.209	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.044	0.018	39.701	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.041	-0.029	41.526	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.055	-0.030	44.292	0.002	0.002	0.000	0.000	0.000	0.000
250	A	250	PRO	0	-0.026	-0.004	43.859	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.904	-0.938	44.627	-0.048	-0.048	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.057	-0.027	45.837	0.003	0.003	0.000	0.000	0.000	0.000

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