FMO DATABASE

FMODB ID: MV66Z

Calculation Name: 3EFY-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3EFY

Chain ID: A

ChEMBL ID:
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UniProt ID: Q7WRZ5

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	183
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2005673.067544
FMO2-HF: Nuclear repulsion	1930132.992855
FMO2-HF: Total energy	-75540.074689
FMO2-MP2: Total energy	-75752.943535

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:107:PRO)

Summations of interaction energy for fragment #1(A:107: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.
-4.621	-0.255	2.639	-2.59	-4.416	-0.005

Interaction energy analysis for fragmet #1(A:107:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / 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	109	CYS	0	0.055	0.048	3.357	-2.832	-0.708	0.034	-1.109	-1.049	0.002
4	A	110	GLY	0	0.064	0.022	5.981	0.183	0.183	0.000	0.000	0.000	0.000
5	A	111	VAL	0	-0.023	-0.006	2.380	-0.361	-0.297	2.302	-0.634	-1.733	0.000
6	A	112	THR	0	-0.011	0.001	2.641	-2.019	-0.435	0.300	-0.707	-1.178	-0.007
7	A	113	ALA	0	0.044	0.024	4.169	0.435	0.556	0.001	-0.026	-0.095	0.000
8	A	114	ASN	0	0.036	0.012	7.332	0.162	0.162	0.000	0.000	0.000	0.000
9	A	115	ALA	0	-0.008	0.000	6.000	0.185	0.185	0.000	0.000	0.000	0.000
10	A	116	ILE	0	0.028	0.017	7.889	0.156	0.156	0.000	0.000	0.000	0.000
11	A	117	MET	0	-0.012	0.008	9.925	0.133	0.133	0.000	0.000	0.000	0.000
12	A	118	LYS	1	0.819	0.899	10.445	0.313	0.313	0.000	0.000	0.000	0.000
13	A	119	LEU	0	-0.035	-0.007	9.585	0.068	0.068	0.000	0.000	0.000	0.000
14	A	120	PHE	0	0.028	0.007	13.111	0.053	0.053	0.000	0.000	0.000	0.000
15	A	121	LEU	0	-0.018	0.004	15.745	0.049	0.049	0.000	0.000	0.000	0.000
16	A	122	ASP	-1	-0.804	-0.879	14.774	-0.213	-0.213	0.000	0.000	0.000	0.000
17	A	123	LYS	1	0.859	0.926	17.477	0.183	0.183	0.000	0.000	0.000	0.000
18	A	124	ASP	-1	-0.888	-0.939	20.755	-0.089	-0.089	0.000	0.000	0.000	0.000
19	A	125	GLY	0	-0.056	-0.033	23.509	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	126	PHE	0	-0.042	-0.015	18.274	0.005	0.005	0.000	0.000	0.000	0.000
21	A	127	SER	0	-0.036	-0.022	16.757	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	128	TYR	0	0.016	-0.006	11.537	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	129	CYS	0	-0.048	-0.038	13.847	0.017	0.017	0.000	0.000	0.000	0.000
24	A	130	PHE	0	-0.014	0.001	11.708	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	131	GLU	-1	-0.879	-0.959	12.895	-0.115	-0.115	0.000	0.000	0.000	0.000
26	A	132	ASN	0	-0.067	-0.034	15.619	0.025	0.025	0.000	0.000	0.000	0.000
27	A	133	GLU	-1	-0.841	-0.904	16.490	-0.190	-0.190	0.000	0.000	0.000	0.000
28	A	134	GLN	0	-0.059	-0.033	19.150	0.009	0.009	0.000	0.000	0.000	0.000
29	A	135	THR	0	-0.013	-0.015	18.709	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	136	LEU	0	-0.063	-0.019	21.366	0.019	0.019	0.000	0.000	0.000	0.000
31	A	137	SER	0	0.071	0.034	22.169	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	138	LEU	0	0.037	0.002	23.611	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	139	GLU	-1	-0.931	-0.955	25.102	-0.119	-0.119	0.000	0.000	0.000	0.000
34	A	140	GLN	0	0.056	0.014	26.275	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	141	LEU	0	-0.024	-0.005	21.630	0.001	0.001	0.000	0.000	0.000	0.000
36	A	142	GLN	0	0.020	-0.006	25.530	0.007	0.007	0.000	0.000	0.000	0.000
37	A	143	GLU	-1	-0.896	-0.931	28.264	-0.117	-0.117	0.000	0.000	0.000	0.000
38	A	144	ARG	1	0.906	0.943	25.570	0.178	0.178	0.000	0.000	0.000	0.000
39	A	145	LEU	0	-0.010	-0.018	24.006	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	146	SER	0	-0.011	-0.001	28.068	0.004	0.004	0.000	0.000	0.000	0.000
41	A	147	CYS	0	-0.116	-0.049	31.290	0.007	0.007	0.000	0.000	0.000	0.000
42	A	148	MET	0	-0.016	0.021	24.071	0.000	0.000	0.000	0.000	0.000	0.000
43	A	149	PRO	0	-0.005	-0.005	29.088	0.004	0.004	0.000	0.000	0.000	0.000
44	A	150	GLU	-1	-0.760	-0.867	29.374	-0.146	-0.146	0.000	0.000	0.000	0.000
45	A	151	CYS	0	-0.070	-0.026	30.419	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	152	LYS	1	0.760	0.849	27.257	0.151	0.151	0.000	0.000	0.000	0.000
47	A	153	SER	0	0.026	0.025	22.826	0.006	0.006	0.000	0.000	0.000	0.000
48	A	154	PHE	0	-0.017	-0.030	21.827	0.013	0.013	0.000	0.000	0.000	0.000
49	A	155	VAL	0	0.031	0.028	15.185	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	156	LEU	0	-0.003	-0.006	17.358	0.033	0.033	0.000	0.000	0.000	0.000
51	A	157	ARG	1	0.865	0.910	9.760	0.546	0.546	0.000	0.000	0.000	0.000
52	A	158	VAL	0	-0.029	-0.013	13.902	0.082	0.082	0.000	0.000	0.000	0.000
53	A	159	ASN	0	0.015	0.015	13.019	-0.168	-0.168	0.000	0.000	0.000	0.000
54	A	160	ASP	-1	-0.746	-0.856	14.521	-0.307	-0.307	0.000	0.000	0.000	0.000
55	A	161	GLY	0	0.052	0.032	16.013	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	162	ALA	0	-0.002	-0.005	18.021	0.014	0.014	0.000	0.000	0.000	0.000
57	A	163	LEU	0	-0.029	-0.018	15.723	0.020	0.020	0.000	0.000	0.000	0.000
58	A	164	GLY	0	-0.017	0.003	15.286	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	165	HIS	0	-0.047	-0.040	9.603	-0.117	-0.117	0.000	0.000	0.000	0.000
60	A	166	ALA	0	0.000	-0.006	9.313	0.115	0.115	0.000	0.000	0.000	0.000
61	A	167	TYR	0	-0.046	-0.047	9.733	-0.206	-0.206	0.000	0.000	0.000	0.000
62	A	168	ILE	0	-0.014	-0.008	10.400	0.098	0.098	0.000	0.000	0.000	0.000
63	A	169	VAL	0	-0.003	0.001	13.086	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	170	ASP	-1	-0.779	-0.840	16.601	-0.372	-0.372	0.000	0.000	0.000	0.000
65	A	171	ILE	0	0.028	0.000	18.233	0.015	0.015	0.000	0.000	0.000	0.000
66	A	172	PRO	0	0.061	0.029	21.693	0.019	0.019	0.000	0.000	0.000	0.000
67	A	173	LYS	1	0.886	0.949	23.972	0.174	0.174	0.000	0.000	0.000	0.000
68	A	174	GLY	0	0.003	-0.002	27.576	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	175	GLU	-1	-0.938	-0.965	29.771	-0.126	-0.126	0.000	0.000	0.000	0.000
70	A	176	ASN	0	-0.018	-0.045	30.337	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	177	SER	0	-0.039	-0.001	31.876	0.001	0.001	0.000	0.000	0.000	0.000
72	A	178	CYS	0	-0.026	-0.012	30.493	0.004	0.004	0.000	0.000	0.000	0.000
73	A	179	ARG	1	0.827	0.923	26.603	0.193	0.193	0.000	0.000	0.000	0.000
74	A	180	PRO	0	0.019	-0.004	25.305	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	181	ALA	0	-0.023	-0.008	20.774	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	182	PHE	0	0.001	0.012	17.672	0.011	0.011	0.000	0.000	0.000	0.000
77	A	183	LEU	0	0.012	0.017	13.539	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	184	TYR	0	-0.041	-0.042	11.209	-0.043	-0.043	0.000	0.000	0.000	0.000
79	A	185	GLN	0	0.011	-0.001	8.944	-0.043	-0.043	0.000	0.000	0.000	0.000
80	A	186	SER	0	-0.050	-0.040	3.979	0.090	0.210	-0.001	-0.019	-0.100	0.000
81	A	187	ASP	-1	-0.726	-0.852	6.756	-0.880	-0.880	0.000	0.000	0.000	0.000
82	A	188	LEU	0	-0.056	-0.027	3.584	-0.309	0.044	0.003	-0.095	-0.261	0.000
83	A	189	GLY	0	-0.036	-0.027	7.062	0.378	0.378	0.000	0.000	0.000	0.000
84	A	190	GLU	-1	-0.983	-0.991	9.364	0.014	0.014	0.000	0.000	0.000	0.000
85	A	191	GLY	0	0.035	0.023	12.564	0.062	0.062	0.000	0.000	0.000	0.000
86	A	192	VAL	0	-0.004	0.015	14.874	0.038	0.038	0.000	0.000	0.000	0.000
87	A	193	THR	0	0.027	-0.003	12.846	0.085	0.085	0.000	0.000	0.000	0.000
88	A	194	ARG	1	0.764	0.831	13.342	0.308	0.308	0.000	0.000	0.000	0.000
89	A	195	LYS	1	0.890	0.942	5.585	0.001	0.001	0.000	0.000	0.000	0.000
90	A	196	LEU	0	-0.011	0.004	8.251	0.155	0.155	0.000	0.000	0.000	0.000
91	A	197	ARG	1	0.770	0.859	6.059	-0.278	-0.278	0.000	0.000	0.000	0.000
92	A	198	PHE	0	0.052	0.007	5.350	0.167	0.167	0.000	0.000	0.000	0.000
93	A	199	GLU	-1	-0.825	-0.890	6.939	-0.104	-0.104	0.000	0.000	0.000	0.000
94	A	200	ASP	-1	-0.801	-0.874	9.044	-0.395	-0.395	0.000	0.000	0.000	0.000
95	A	201	TRP	0	0.030	-0.015	10.372	0.075	0.075	0.000	0.000	0.000	0.000
96	A	202	MET	0	-0.039	-0.025	10.242	0.080	0.080	0.000	0.000	0.000	0.000
97	A	203	THR	0	-0.066	-0.044	12.663	0.095	0.095	0.000	0.000	0.000	0.000
98	A	204	HIS	0	-0.063	-0.032	14.547	0.116	0.116	0.000	0.000	0.000	0.000
99	A	205	LYS	1	0.832	0.907	16.401	0.388	0.388	0.000	0.000	0.000	0.000
100	A	206	ALA	0	-0.011	0.005	14.086	0.026	0.026	0.000	0.000	0.000	0.000
101	A	207	LEU	0	0.011	0.007	16.241	0.023	0.023	0.000	0.000	0.000	0.000
102	A	208	THR	0	-0.060	-0.019	18.889	0.048	0.048	0.000	0.000	0.000	0.000
103	A	209	PRO	0	-0.030	0.003	20.902	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	210	ILE	0	-0.011	-0.012	19.698	0.015	0.015	0.000	0.000	0.000	0.000
105	A	211	LEU	0	0.029	0.014	23.252	0.009	0.009	0.000	0.000	0.000	0.000
106	A	212	LEU	0	0.022	0.000	22.773	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	213	ASP	-1	-0.851	-0.940	24.618	-0.191	-0.191	0.000	0.000	0.000	0.000
108	A	214	ASP	-1	-0.888	-0.941	24.822	-0.212	-0.212	0.000	0.000	0.000	0.000
109	A	215	ILE	0	-0.053	-0.026	18.689	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	216	CYS	0	-0.019	-0.012	22.489	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	217	ASN	0	-0.030	-0.011	24.737	0.009	0.009	0.000	0.000	0.000	0.000
112	A	218	TYR	0	-0.003	-0.023	18.983	0.020	0.020	0.000	0.000	0.000	0.000
113	A	219	PHE	0	0.008	-0.004	18.652	0.008	0.008	0.000	0.000	0.000	0.000
114	A	220	SER	0	-0.014	-0.004	23.381	0.018	0.018	0.000	0.000	0.000	0.000
115	A	221	CYS	0	-0.028	-0.009	26.438	0.018	0.018	0.000	0.000	0.000	0.000
116	A	222	MET	0	0.035	0.030	21.359	0.024	0.024	0.000	0.000	0.000	0.000
117	A	223	SER	0	-0.040	-0.024	24.725	0.015	0.015	0.000	0.000	0.000	0.000
118	A	224	GLN	0	-0.021	-0.004	25.999	0.026	0.026	0.000	0.000	0.000	0.000
119	A	225	ASN	0	-0.030	-0.016	27.072	0.004	0.004	0.000	0.000	0.000	0.000
120	A	226	LYS	1	0.839	0.923	28.133	0.134	0.134	0.000	0.000	0.000	0.000
121	A	227	THR	0	-0.021	-0.009	25.060	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	228	ASP	-1	-0.792	-0.901	25.636	-0.162	-0.162	0.000	0.000	0.000	0.000
123	A	229	LEU	0	-0.019	-0.029	23.068	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	230	GLU	-1	-0.837	-0.922	23.552	-0.188	-0.188	0.000	0.000	0.000	0.000
125	A	231	GLN	0	-0.016	0.003	23.890	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	232	ILE	0	0.004	-0.004	19.114	-0.022	-0.022	0.000	0.000	0.000	0.000
127	A	233	ALA	0	0.004	0.001	19.694	-0.043	-0.043	0.000	0.000	0.000	0.000
128	A	234	THR	0	-0.009	-0.023	20.171	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	235	LEU	0	-0.002	0.013	19.023	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	236	PHE	0	-0.009	-0.002	14.697	-0.036	-0.036	0.000	0.000	0.000	0.000
131	A	237	ASP	-1	-0.750	-0.823	14.967	-0.416	-0.416	0.000	0.000	0.000	0.000
132	A	238	ILE	0	-0.034	-0.016	13.545	0.016	0.016	0.000	0.000	0.000	0.000
133	A	239	ASP	-1	-0.835	-0.895	16.447	-0.240	-0.240	0.000	0.000	0.000	0.000
134	A	240	GLY	0	-0.055	-0.021	19.480	0.030	0.030	0.000	0.000	0.000	0.000
135	A	241	ASN	0	-0.026	-0.024	20.355	0.038	0.038	0.000	0.000	0.000	0.000
136	A	242	VAL	0	0.071	0.026	20.942	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	243	LYS	1	0.892	0.940	22.780	0.112	0.112	0.000	0.000	0.000	0.000
138	A	244	MET	0	-0.082	-0.032	17.830	0.022	0.022	0.000	0.000	0.000	0.000
139	A	245	LEU	0	-0.023	0.010	17.864	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	246	ARG	1	0.936	0.970	17.442	0.136	0.136	0.000	0.000	0.000	0.000
141	A	247	LYS	1	0.916	0.942	20.380	0.097	0.097	0.000	0.000	0.000	0.000
142	A	248	GLU	-1	-0.880	-0.951	21.864	-0.118	-0.118	0.000	0.000	0.000	0.000
143	A	249	ASN	0	-0.069	-0.036	17.401	0.037	0.037	0.000	0.000	0.000	0.000
144	A	250	ILE	0	0.005	0.019	19.405	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	251	GLN	0	-0.110	-0.051	18.658	0.051	0.051	0.000	0.000	0.000	0.000
146	A	252	TYR	0	-0.008	-0.004	21.730	0.002	0.002	0.000	0.000	0.000	0.000
147	A	253	GLN	0	0.007	0.005	21.467	0.003	0.003	0.000	0.000	0.000	0.000
148	A	254	LYS	1	0.912	0.946	25.761	0.072	0.072	0.000	0.000	0.000	0.000
149	A	255	HIS	0	0.017	-0.002	27.665	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	256	ASP	-1	-0.925	-0.959	23.943	-0.128	-0.128	0.000	0.000	0.000	0.000
151	A	257	ASN	0	0.001	-0.001	21.854	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	258	PHE	0	-0.039	-0.005	18.856	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	259	SER	0	-0.021	0.000	17.885	0.027	0.027	0.000	0.000	0.000	0.000
154	A	260	PHE	0	0.033	0.008	17.495	-0.045	-0.045	0.000	0.000	0.000	0.000
155	A	261	GLN	0	0.046	0.038	15.353	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	262	LEU	0	-0.014	0.007	17.987	-0.034	-0.034	0.000	0.000	0.000	0.000
157	A	263	PHE	0	-0.015	-0.008	18.069	0.026	0.026	0.000	0.000	0.000	0.000
158	A	264	GLU	-1	-0.799	-0.875	20.969	-0.177	-0.177	0.000	0.000	0.000	0.000
159	A	265	TYR	0	-0.090	-0.078	19.749	0.005	0.005	0.000	0.000	0.000	0.000
160	A	266	ASP	-1	-0.841	-0.916	21.816	-0.175	-0.175	0.000	0.000	0.000	0.000
161	A	267	THR	0	-0.010	-0.031	21.805	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	268	ASP	-1	-0.859	-0.929	21.839	-0.168	-0.168	0.000	0.000	0.000	0.000
163	A	269	ASN	0	-0.065	-0.047	18.827	0.025	0.025	0.000	0.000	0.000	0.000
164	A	270	ILE	0	0.017	0.021	14.598	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	271	GLU	-1	-0.893	-0.935	17.146	-0.221	-0.221	0.000	0.000	0.000	0.000
166	A	272	LYS	1	0.859	0.926	18.902	0.189	0.189	0.000	0.000	0.000	0.000
167	A	273	ASN	0	-0.043	-0.039	14.658	0.046	0.046	0.000	0.000	0.000	0.000
168	A	274	ILE	0	0.003	0.013	13.788	-0.022	-0.022	0.000	0.000	0.000	0.000
169	A	275	GLU	-1	-0.826	-0.903	15.120	-0.188	-0.188	0.000	0.000	0.000	0.000
170	A	276	ILE	0	-0.014	0.001	14.821	0.025	0.025	0.000	0.000	0.000	0.000
171	A	277	ILE	0	0.005	0.001	8.149	0.026	0.026	0.000	0.000	0.000	0.000
172	A	278	LYS	1	0.837	0.909	12.613	0.247	0.247	0.000	0.000	0.000	0.000
173	A	279	SER	0	-0.010	0.006	14.534	0.042	0.042	0.000	0.000	0.000	0.000
174	A	280	LEU	0	0.024	0.015	13.022	0.035	0.035	0.000	0.000	0.000	0.000
175	A	281	CYS	0	-0.060	-0.036	10.581	0.032	0.032	0.000	0.000	0.000	0.000
176	A	282	SER	0	-0.113	-0.066	12.855	0.050	0.050	0.000	0.000	0.000	0.000
177	A	283	GLY	0	0.018	0.005	16.261	0.019	0.019	0.000	0.000	0.000	0.000
178	A	284	ALA	0	0.020	0.008	12.604	0.021	0.021	0.000	0.000	0.000	0.000
179	A	285	ALA	0	-0.004	-0.002	14.653	0.037	0.037	0.000	0.000	0.000	0.000
180	A	286	ALA	0	-0.021	-0.006	16.412	0.016	0.016	0.000	0.000	0.000	0.000
181	A	287	LEU	0	-0.061	-0.032	14.031	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	288	GLU	-1	-0.977	-0.973	11.994	0.560	0.560	0.000	0.000	0.000	0.000
183	A	289	HIS	0	-0.056	-0.019	16.490	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:107:PRO)