FMO DATABASE

FMODB ID: MVVKZ

Calculation Name: 5MJW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5MJW

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DJT8

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	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	-2127734.033729
FMO2-HF: Nuclear repulsion	2049926.934194
FMO2-HF: Total energy	-77807.099535
FMO2-MP2: Total energy	-78037.003443

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:4:PRO)

Summations of interaction energy for fragment #1(A:4:PRO)

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.
-0.35	0.965	-0.013	-0.546	-0.757	0.003

Interaction energy analysis for fragmet #1(A:4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : -0.007

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	6	THR	0	0.053	0.003	3.876	-0.735	0.580	-0.013	-0.546	-0.757	0.003
4	A	7	VAL	0	0.061	0.013	6.380	0.491	0.491	0.000	0.000	0.000	0.000
5	A	8	SER	0	0.024	0.004	9.794	0.179	0.179	0.000	0.000	0.000	0.000
6	A	9	ASP	-1	-0.753	-0.833	6.524	-1.145	-1.145	0.000	0.000	0.000	0.000
7	A	10	THR	0	-0.058	-0.017	8.850	0.300	0.300	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.982	1.000	11.099	0.314	0.314	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.886	0.924	9.274	0.506	0.506	0.000	0.000	0.000	0.000
10	A	13	ALA	0	-0.015	-0.004	12.162	0.038	0.038	0.000	0.000	0.000	0.000
11	A	14	PHE	0	0.003	0.007	14.121	0.019	0.019	0.000	0.000	0.000	0.000
12	A	15	TYR	0	0.018	-0.011	16.955	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	16	ALA	0	-0.027	-0.003	16.612	0.000	0.000	0.000	0.000	0.000	0.000
14	A	17	ALA	0	-0.027	-0.003	18.477	0.012	0.012	0.000	0.000	0.000	0.000
15	A	18	HIS	0	-0.055	-0.026	20.127	0.008	0.008	0.000	0.000	0.000	0.000
16	A	19	THR	0	0.031	0.010	22.384	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	20	ARG	1	0.934	0.975	24.077	-0.052	-0.052	0.000	0.000	0.000	0.000
18	A	21	PRO	0	0.030	0.005	26.607	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	22	ILE	0	-0.007	0.007	23.792	0.006	0.006	0.000	0.000	0.000	0.000
20	A	23	HIS	0	0.059	0.028	27.692	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	24	SER	0	0.020	-0.004	30.015	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	25	ILE	0	0.016	0.017	32.321	0.003	0.003	0.000	0.000	0.000	0.000
23	A	26	TYR	0	0.055	0.023	32.254	0.003	0.003	0.000	0.000	0.000	0.000
24	A	27	ARG	1	0.775	0.887	29.470	0.030	0.030	0.000	0.000	0.000	0.000
25	A	28	ARG	1	0.860	0.926	34.629	0.013	0.013	0.000	0.000	0.000	0.000
26	A	29	PHE	0	0.053	0.021	37.909	0.002	0.002	0.000	0.000	0.000	0.000
27	A	30	ILE	0	0.011	0.015	34.902	0.000	0.000	0.000	0.000	0.000	0.000
28	A	31	GLU	-1	-0.855	-0.931	34.727	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	32	GLU	-1	-0.867	-0.933	39.269	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.007	0.005	42.217	0.001	0.001	0.000	0.000	0.000	0.000
31	A	34	LEU	0	0.004	0.007	38.824	0.000	0.000	0.000	0.000	0.000	0.000
32	A	35	VAL	0	-0.010	-0.002	42.744	0.002	0.002	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.818	-0.880	45.155	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.025	-0.010	45.388	0.001	0.001	0.000	0.000	0.000	0.000
35	A	38	HIS	0	0.068	0.040	46.140	0.000	0.000	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.050	-0.036	48.135	0.001	0.001	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.074	-0.026	50.756	0.001	0.001	0.000	0.000	0.000	0.000
38	A	41	ARG	1	0.820	0.906	48.684	0.023	0.023	0.000	0.000	0.000	0.000
39	A	42	VAL	0	-0.036	-0.011	50.738	0.000	0.000	0.000	0.000	0.000	0.000
40	A	43	ASN	0	-0.035	-0.004	53.515	0.002	0.002	0.000	0.000	0.000	0.000
41	A	44	VAL	0	0.046	0.010	56.810	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.830	-0.891	59.978	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	46	PHE	0	-0.049	-0.015	53.306	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.939	0.961	58.136	0.016	0.016	0.000	0.000	0.000	0.000
45	A	48	TYR	0	-0.049	-0.038	51.185	0.000	0.000	0.000	0.000	0.000	0.000
46	A	49	SER	0	0.012	-0.007	55.540	0.000	0.000	0.000	0.000	0.000	0.000
47	A	50	PRO	0	0.095	0.029	54.910	0.000	0.000	0.000	0.000	0.000	0.000
48	A	51	LEU	0	-0.023	0.033	54.602	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	52	PHE	0	0.028	0.003	49.850	0.000	0.000	0.000	0.000	0.000	0.000
50	A	53	ALA	0	-0.001	0.009	50.556	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	54	LEU	0	0.023	0.010	49.698	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	55	GLY	0	0.014	0.020	50.147	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	56	VAL	0	-0.022	-0.018	45.879	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	57	VAL	0	-0.027	-0.006	45.443	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	58	THR	0	0.006	-0.005	45.193	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	59	ALA	0	-0.048	-0.026	45.936	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	60	PHE	0	-0.021	-0.009	37.736	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.857	-0.939	41.263	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	62	GLN	0	0.037	0.033	41.358	0.000	0.000	0.000	0.000	0.000	0.000
60	A	63	PHE	0	-0.027	-0.016	38.875	0.000	0.000	0.000	0.000	0.000	0.000
61	A	64	MET	0	-0.042	-0.021	34.601	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.849	-0.909	36.698	-0.051	-0.051	0.000	0.000	0.000	0.000
63	A	66	GLY	0	-0.007	-0.002	35.725	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	67	TYR	0	-0.083	-0.037	29.375	0.000	0.000	0.000	0.000	0.000	0.000
65	A	68	GLN	0	0.038	0.013	28.493	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	69	PRO	0	-0.031	-0.010	26.229	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.814	-0.916	28.677	-0.083	-0.083	0.000	0.000	0.000	0.000
68	A	71	GLY	0	-0.033	-0.007	31.115	0.005	0.005	0.000	0.000	0.000	0.000
69	A	72	ASP	-1	-0.857	-0.936	28.725	-0.106	-0.106	0.000	0.000	0.000	0.000
70	A	73	ARG	1	0.837	0.923	32.041	0.080	0.080	0.000	0.000	0.000	0.000
71	A	74	ASP	-1	-0.770	-0.878	35.550	-0.057	-0.057	0.000	0.000	0.000	0.000
72	A	75	ARG	1	0.847	0.918	28.691	0.112	0.112	0.000	0.000	0.000	0.000
73	A	76	ILE	0	0.011	0.002	32.099	0.004	0.004	0.000	0.000	0.000	0.000
74	A	77	PHE	0	0.026	0.028	35.802	0.005	0.005	0.000	0.000	0.000	0.000
75	A	78	HIS	0	-0.004	-0.007	37.737	0.004	0.004	0.000	0.000	0.000	0.000
76	A	79	ALA	0	0.005	-0.005	35.735	0.003	0.003	0.000	0.000	0.000	0.000
77	A	80	LEU	0	0.009	0.005	37.852	0.004	0.004	0.000	0.000	0.000	0.000
78	A	81	CYS	0	-0.030	-0.006	40.429	0.004	0.004	0.000	0.000	0.000	0.000
79	A	82	VAL	0	-0.022	-0.013	39.270	0.002	0.002	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.039	-0.009	39.742	0.002	0.002	0.000	0.000	0.000	0.000
81	A	84	GLU	-1	-0.857	-0.944	41.724	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.919	-0.946	44.660	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	86	MET	0	-0.051	-0.020	45.833	0.001	0.001	0.000	0.000	0.000	0.000
84	A	87	ASN	0	0.045	0.014	45.570	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	88	PRO	0	0.039	0.003	42.063	0.001	0.001	0.000	0.000	0.000	0.000
86	A	89	GLN	0	-0.104	-0.062	44.721	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	90	GLN	0	0.007	0.006	46.404	0.000	0.000	0.000	0.000	0.000	0.000
88	A	91	LEU	0	0.028	0.011	46.763	0.001	0.001	0.000	0.000	0.000	0.000
89	A	92	LYS	1	0.869	0.917	41.466	0.056	0.056	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.878	-0.919	47.770	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.800	-0.889	50.881	-0.029	-0.029	0.000	0.000	0.000	0.000
92	A	95	ALA	0	-0.030	-0.001	49.385	0.001	0.001	0.000	0.000	0.000	0.000
93	A	96	ALA	0	0.044	0.016	49.929	0.001	0.001	0.000	0.000	0.000	0.000
94	A	97	SER	0	-0.058	-0.041	51.790	0.001	0.001	0.000	0.000	0.000	0.000
95	A	98	TRP	0	0.000	-0.027	54.451	0.002	0.002	0.000	0.000	0.000	0.000
96	A	99	GLN	0	-0.032	-0.029	51.242	0.000	0.000	0.000	0.000	0.000	0.000
97	A	100	GLN	0	-0.080	-0.028	55.699	0.001	0.001	0.000	0.000	0.000	0.000
98	A	101	TYR	0	-0.047	-0.051	58.786	0.001	0.001	0.000	0.000	0.000	0.000
99	A	102	GLN	0	-0.021	-0.001	53.064	0.000	0.000	0.000	0.000	0.000	0.000
100	A	103	GLY	0	-0.012	0.002	58.401	0.000	0.000	0.000	0.000	0.000	0.000
101	A	104	ARG	1	0.819	0.906	61.116	0.025	0.025	0.000	0.000	0.000	0.000
102	A	105	PRO	0	0.006	0.014	63.454	0.000	0.000	0.000	0.000	0.000	0.000
103	A	106	LEU	0	0.078	0.028	64.667	0.000	0.000	0.000	0.000	0.000	0.000
104	A	107	SER	0	0.005	-0.003	66.449	0.000	0.000	0.000	0.000	0.000	0.000
105	A	108	GLN	0	0.024	0.000	67.715	0.000	0.000	0.000	0.000	0.000	0.000
106	A	109	ILE	0	0.001	0.015	63.670	0.000	0.000	0.000	0.000	0.000	0.000
107	A	110	LEU	0	0.010	0.005	67.076	0.000	0.000	0.000	0.000	0.000	0.000
108	A	111	ASP	-1	-0.923	-0.947	69.874	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.713	-0.815	66.680	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	113	LEU	0	-0.043	-0.012	65.790	0.000	0.000	0.000	0.000	0.000	0.000
111	A	114	ASN	0	-0.040	-0.039	69.711	0.001	0.001	0.000	0.000	0.000	0.000
112	A	115	SER	0	-0.055	-0.032	71.764	0.001	0.001	0.000	0.000	0.000	0.000
113	A	116	GLY	0	-0.019	-0.004	73.476	0.000	0.000	0.000	0.000	0.000	0.000
114	A	117	GLN	0	-0.103	-0.050	71.562	0.000	0.000	0.000	0.000	0.000	0.000
115	A	118	PRO	0	0.004	0.011	66.879	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	119	SER	0	-0.020	-0.024	64.672	0.000	0.000	0.000	0.000	0.000	0.000
117	A	120	ALA	0	-0.008	0.014	61.213	0.000	0.000	0.000	0.000	0.000	0.000
118	A	121	PRO	0	0.047	0.016	57.566	0.000	0.000	0.000	0.000	0.000	0.000
119	A	122	LEU	0	0.031	0.035	60.255	0.001	0.001	0.000	0.000	0.000	0.000
120	A	123	ASN	0	-0.011	-0.026	62.617	0.000	0.000	0.000	0.000	0.000	0.000
121	A	124	SER	0	-0.035	-0.044	59.875	0.001	0.001	0.000	0.000	0.000	0.000
122	A	125	LEU	0	-0.007	-0.004	60.670	0.000	0.000	0.000	0.000	0.000	0.000
123	A	126	ASN	0	-0.007	-0.011	62.986	0.001	0.001	0.000	0.000	0.000	0.000
124	A	127	HIS	0	-0.061	-0.031	63.274	0.001	0.001	0.000	0.000	0.000	0.000
125	A	128	THR	0	-0.026	-0.010	59.950	0.000	0.000	0.000	0.000	0.000	0.000
126	A	129	GLY	0	0.003	0.016	59.415	0.000	0.000	0.000	0.000	0.000	0.000
127	A	130	LYS	1	0.781	0.852	58.158	0.010	0.010	0.000	0.000	0.000	0.000
128	A	131	TYR	0	-0.049	-0.049	57.438	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	132	SER	0	0.027	0.014	52.761	0.001	0.001	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.835	0.885	46.671	0.022	0.022	0.000	0.000	0.000	0.000
131	A	134	LEU	0	0.011	0.008	48.475	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	135	HIS	0	0.050	0.016	52.373	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	136	ALA	0	0.001	0.009	55.643	0.000	0.000	0.000	0.000	0.000	0.000
134	A	137	VAL	0	0.007	0.000	49.588	0.000	0.000	0.000	0.000	0.000	0.000
135	A	138	GLY	0	0.031	0.026	53.091	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.020	-0.015	54.193	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	140	TYR	0	0.008	-0.009	51.860	0.001	0.001	0.000	0.000	0.000	0.000
138	A	141	ALA	0	0.024	0.010	51.934	0.000	0.000	0.000	0.000	0.000	0.000
139	A	142	PHE	0	0.026	-0.005	53.653	0.000	0.000	0.000	0.000	0.000	0.000
140	A	143	LEU	0	-0.005	-0.015	56.830	0.000	0.000	0.000	0.000	0.000	0.000
141	A	144	GLN	0	-0.053	-0.033	51.121	0.001	0.001	0.000	0.000	0.000	0.000
142	A	145	GLU	-1	-0.867	-0.904	52.992	-0.035	-0.035	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.046	-0.003	56.733	0.000	0.000	0.000	0.000	0.000	0.000
144	A	147	ALA	0	-0.024	-0.013	60.337	0.000	0.000	0.000	0.000	0.000	0.000
145	A	148	GLY	0	-0.014	-0.028	62.430	0.001	0.001	0.000	0.000	0.000	0.000
146	A	149	GLU	-1	-0.938	-0.967	59.039	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	150	VAL	0	0.031	0.018	60.625	0.001	0.001	0.000	0.000	0.000	0.000
148	A	151	THR	0	0.018	0.020	56.459	0.001	0.001	0.000	0.000	0.000	0.000
149	A	152	ILE	0	0.007	0.014	58.698	0.000	0.000	0.000	0.000	0.000	0.000
150	A	153	HIS	0	0.003	0.000	60.165	0.001	0.001	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.020	-0.010	57.602	0.001	0.001	0.000	0.000	0.000	0.000
152	A	155	ASN	0	-0.012	-0.037	61.600	0.000	0.000	0.000	0.000	0.000	0.000
153	A	156	GLU	-1	-0.858	-0.903	63.904	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	157	THR	0	0.011	-0.009	62.860	0.000	0.000	0.000	0.000	0.000	0.000
155	A	158	LEU	0	-0.049	-0.029	60.520	0.000	0.000	0.000	0.000	0.000	0.000
156	A	159	ASP	-1	-0.829	-0.899	64.900	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	160	GLN	0	-0.091	-0.069	68.234	0.000	0.000	0.000	0.000	0.000	0.000
158	A	161	LEU	0	-0.004	-0.008	63.692	0.000	0.000	0.000	0.000	0.000	0.000
159	A	162	ALA	0	0.002	0.011	67.774	0.000	0.000	0.000	0.000	0.000	0.000
160	A	163	PRO	0	-0.081	-0.030	69.218	0.000	0.000	0.000	0.000	0.000	0.000
161	A	164	VAL	0	-0.032	-0.011	69.425	0.000	0.000	0.000	0.000	0.000	0.000
162	A	165	ILE	0	0.013	0.009	63.766	0.000	0.000	0.000	0.000	0.000	0.000
163	A	166	PRO	0	-0.017	0.004	65.969	0.001	0.001	0.000	0.000	0.000	0.000
164	A	167	LEU	0	-0.001	0.005	60.767	0.000	0.000	0.000	0.000	0.000	0.000
165	A	168	PRO	0	-0.019	-0.011	61.970	0.001	0.001	0.000	0.000	0.000	0.000
166	A	169	ILE	0	0.060	0.020	63.221	0.000	0.000	0.000	0.000	0.000	0.000
167	A	170	GLU	-1	-0.799	-0.890	63.197	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.882	0.944	59.668	0.010	0.010	0.000	0.000	0.000	0.000
169	A	172	VAL	0	0.019	0.020	58.971	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	173	LYS	1	0.802	0.871	58.628	0.011	0.011	0.000	0.000	0.000	0.000
171	A	174	ARG	1	0.864	0.916	56.938	0.010	0.010	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.795	-0.869	54.878	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	176	LEU	0	-0.006	0.003	53.861	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	177	GLU	-1	-0.881	-0.923	54.254	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	178	LEU	0	-0.049	-0.024	51.001	0.000	0.000	0.000	0.000	0.000	0.000
176	A	179	TYR	0	-0.046	-0.054	47.170	0.000	0.000	0.000	0.000	0.000	0.000
177	A	180	ARG	1	0.933	0.968	49.305	0.020	0.020	0.000	0.000	0.000	0.000
178	A	181	SER	0	0.084	0.055	49.678	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	182	ASN	0	-0.036	-0.019	46.442	0.001	0.001	0.000	0.000	0.000	0.000
180	A	183	LEU	0	0.035	0.032	44.437	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.889	-0.942	45.067	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	185	LYS	1	0.819	0.886	44.614	0.016	0.016	0.000	0.000	0.000	0.000
183	A	186	ILE	0	-0.040	-0.016	40.288	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	187	ASN	0	0.032	0.009	40.567	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	188	GLN	0	-0.009	-0.006	41.133	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	189	ALA	0	-0.032	-0.008	38.255	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	190	ARG	1	0.840	0.902	36.526	0.042	0.042	0.000	0.000	0.000	0.000
188	A	191	SER	0	-0.032	-0.004	36.423	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	192	LEU	0	0.042	0.025	36.669	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	193	MET	0	-0.051	-0.034	30.652	0.000	0.000	0.000	0.000	0.000	0.000
191	A	194	LYS	1	0.783	0.888	31.987	0.057	0.057	0.000	0.000	0.000	0.000
192	A	195	GLU	-1	-0.913	-0.977	32.584	-0.044	-0.044	0.000	0.000	0.000	0.000
193	A	196	LEU	0	-0.048	-0.011	28.846	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	197	VAL	0	-0.095	-0.040	26.605	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	198	GLU	-1	-0.832	-0.890	28.360	-0.074	-0.074	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PRO)