FMO DATABASE

FMODB ID: 94NN2

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	OptH
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	-2004555.655882
FMO2-HF: Nuclear repulsion	1929016.617368
FMO2-HF: Total energy	-75539.038514
FMO2-MP2: Total energy	-75751.928544

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.
-3.499	0.665	3.828	-3.119	-4.87	-0.006

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 : 0.023 / q_NPA : -0.009

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	0.050	0.043	3.148	-2.940	-0.469	0.100	-1.347	-1.223	0.000
4	A	110	GLY	0	0.055	0.019	5.735	0.244	0.244	0.000	0.000	0.000	0.000
5	A	111	VAL	0	-0.022	-0.007	2.266	-0.013	-0.436	2.934	-0.745	-1.765	0.000
6	A	112	THR	0	-0.004	0.007	2.186	-1.288	0.168	0.787	-0.862	-1.380	-0.006
7	A	113	ALA	0	0.045	0.024	4.100	0.387	0.540	0.002	-0.043	-0.112	0.000
8	A	114	ASN	0	0.033	0.004	7.308	0.163	0.163	0.000	0.000	0.000	0.000
9	A	115	ALA	0	-0.030	-0.011	5.954	0.179	0.179	0.000	0.000	0.000	0.000
10	A	116	ILE	0	0.040	0.023	7.739	0.131	0.131	0.000	0.000	0.000	0.000
11	A	117	MET	0	-0.014	0.009	9.790	0.112	0.112	0.000	0.000	0.000	0.000
12	A	118	LYS	1	0.956	0.982	9.398	0.158	0.158	0.000	0.000	0.000	0.000
13	A	119	LEU	0	-0.025	0.003	9.432	0.054	0.054	0.000	0.000	0.000	0.000
14	A	120	PHE	0	0.016	-0.003	12.970	0.042	0.042	0.000	0.000	0.000	0.000
15	A	121	LEU	0	-0.027	-0.007	15.606	0.039	0.039	0.000	0.000	0.000	0.000
16	A	122	ASP	-1	-0.864	-0.915	14.838	-0.134	-0.134	0.000	0.000	0.000	0.000
17	A	123	LYS	1	0.926	0.970	17.519	0.118	0.118	0.000	0.000	0.000	0.000
18	A	124	ASP	-1	-0.873	-0.927	20.831	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	125	GLY	0	-0.060	-0.041	23.726	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	126	PHE	0	-0.077	-0.036	18.202	0.002	0.002	0.000	0.000	0.000	0.000
21	A	127	SER	0	0.010	0.005	16.685	0.004	0.004	0.000	0.000	0.000	0.000
22	A	128	TYR	0	-0.011	-0.016	11.690	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	129	CYS	0	-0.087	-0.060	13.889	0.023	0.023	0.000	0.000	0.000	0.000
24	A	130	PHE	0	-0.010	-0.004	11.717	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	131	GLU	-1	-0.898	-0.967	13.521	-0.101	-0.101	0.000	0.000	0.000	0.000
26	A	132	ASN	0	-0.047	-0.014	15.734	0.015	0.015	0.000	0.000	0.000	0.000
27	A	133	GLU	-1	-0.870	-0.921	16.721	-0.146	-0.146	0.000	0.000	0.000	0.000
28	A	134	GLN	0	-0.045	-0.029	19.189	0.002	0.002	0.000	0.000	0.000	0.000
29	A	135	THR	0	-0.033	-0.020	18.791	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	136	LEU	0	-0.033	0.000	21.275	0.018	0.018	0.000	0.000	0.000	0.000
31	A	137	SER	0	0.066	0.028	22.049	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	138	LEU	0	0.035	0.001	23.472	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	139	GLU	-1	-0.925	-0.956	24.937	-0.119	-0.119	0.000	0.000	0.000	0.000
34	A	140	GLN	0	0.054	0.018	26.063	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	141	LEU	0	-0.019	-0.006	21.611	0.003	0.003	0.000	0.000	0.000	0.000
36	A	142	GLN	0	0.009	-0.011	25.393	0.008	0.008	0.000	0.000	0.000	0.000
37	A	143	GLU	-1	-0.899	-0.940	28.104	-0.116	-0.116	0.000	0.000	0.000	0.000
38	A	144	ARG	1	0.896	0.939	25.496	0.168	0.168	0.000	0.000	0.000	0.000
39	A	145	LEU	0	-0.009	-0.018	23.841	0.000	0.000	0.000	0.000	0.000	0.000
40	A	146	SER	0	-0.002	0.010	27.930	0.004	0.004	0.000	0.000	0.000	0.000
41	A	147	CYS	0	-0.108	-0.043	31.171	0.008	0.008	0.000	0.000	0.000	0.000
42	A	148	MET	0	-0.024	0.019	24.104	0.001	0.001	0.000	0.000	0.000	0.000
43	A	149	PRO	0	-0.018	-0.017	29.028	0.004	0.004	0.000	0.000	0.000	0.000
44	A	150	GLU	-1	-0.768	-0.886	29.288	-0.138	-0.138	0.000	0.000	0.000	0.000
45	A	151	CYS	0	-0.078	-0.030	30.338	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	152	LYS	1	0.911	0.950	27.173	0.132	0.132	0.000	0.000	0.000	0.000
47	A	153	SER	0	0.013	0.018	22.868	0.001	0.001	0.000	0.000	0.000	0.000
48	A	154	PHE	0	-0.008	-0.024	21.795	0.015	0.015	0.000	0.000	0.000	0.000
49	A	155	VAL	0	0.036	0.027	15.163	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	156	LEU	0	-0.003	-0.007	17.259	0.032	0.032	0.000	0.000	0.000	0.000
51	A	157	ARG	1	0.868	0.921	9.547	0.537	0.537	0.000	0.000	0.000	0.000
52	A	158	VAL	0	-0.025	-0.009	13.751	0.079	0.079	0.000	0.000	0.000	0.000
53	A	159	ASN	0	0.018	0.007	12.737	-0.196	-0.196	0.000	0.000	0.000	0.000
54	A	160	ASP	-1	-0.754	-0.860	14.313	-0.346	-0.346	0.000	0.000	0.000	0.000
55	A	161	GLY	0	0.054	0.034	15.789	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	162	ALA	0	0.005	0.001	17.816	0.008	0.008	0.000	0.000	0.000	0.000
57	A	163	LEU	0	-0.019	-0.014	15.340	0.018	0.018	0.000	0.000	0.000	0.000
58	A	164	GLY	0	-0.018	0.003	15.049	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	165	HIS	0	-0.039	-0.042	9.278	-0.117	-0.117	0.000	0.000	0.000	0.000
60	A	166	ALA	0	0.004	-0.007	9.052	0.125	0.125	0.000	0.000	0.000	0.000
61	A	167	TYR	0	-0.070	-0.063	9.500	-0.210	-0.210	0.000	0.000	0.000	0.000
62	A	168	ILE	0	-0.010	-0.011	10.269	0.102	0.102	0.000	0.000	0.000	0.000
63	A	169	VAL	0	0.001	0.001	12.934	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	170	ASP	-1	-0.780	-0.836	16.532	-0.338	-0.338	0.000	0.000	0.000	0.000
65	A	171	ILE	0	0.027	-0.001	18.117	0.012	0.012	0.000	0.000	0.000	0.000
66	A	172	PRO	0	0.058	0.029	21.508	0.021	0.021	0.000	0.000	0.000	0.000
67	A	173	LYS	1	0.922	0.968	23.883	0.154	0.154	0.000	0.000	0.000	0.000
68	A	174	GLY	0	-0.003	-0.004	27.496	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	175	GLU	-1	-0.930	-0.959	29.662	-0.121	-0.121	0.000	0.000	0.000	0.000
70	A	176	ASN	0	0.003	-0.030	30.033	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	177	SER	0	-0.049	-0.003	31.731	0.000	0.000	0.000	0.000	0.000	0.000
72	A	178	CYS	0	-0.024	-0.015	30.327	0.001	0.001	0.000	0.000	0.000	0.000
73	A	179	ARG	1	0.841	0.934	26.437	0.184	0.184	0.000	0.000	0.000	0.000
74	A	180	PRO	0	0.018	-0.002	25.024	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	181	ALA	0	-0.022	-0.006	20.591	0.000	0.000	0.000	0.000	0.000	0.000
76	A	182	PHE	0	0.000	0.011	17.530	0.009	0.009	0.000	0.000	0.000	0.000
77	A	183	LEU	0	0.028	0.028	13.502	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	184	TYR	0	-0.044	-0.048	10.975	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	185	GLN	0	0.002	-0.005	8.711	-0.061	-0.061	0.000	0.000	0.000	0.000
80	A	186	SER	0	-0.059	-0.037	3.709	-0.077	0.079	-0.001	-0.038	-0.118	0.000
81	A	187	ASP	-1	-0.719	-0.844	6.864	-1.021	-1.021	0.000	0.000	0.000	0.000
82	A	188	LEU	0	-0.030	-0.021	3.367	-0.465	-0.114	0.006	-0.084	-0.272	0.000
83	A	189	GLY	0	-0.047	-0.021	6.985	0.378	0.378	0.000	0.000	0.000	0.000
84	A	190	GLU	-1	-1.003	-0.995	9.808	-0.147	-0.147	0.000	0.000	0.000	0.000
85	A	191	GLY	0	0.032	0.021	12.451	0.082	0.082	0.000	0.000	0.000	0.000
86	A	192	VAL	0	-0.002	0.011	14.811	0.041	0.041	0.000	0.000	0.000	0.000
87	A	193	THR	0	0.007	-0.022	12.728	0.102	0.102	0.000	0.000	0.000	0.000
88	A	194	ARG	1	0.798	0.871	13.320	0.357	0.357	0.000	0.000	0.000	0.000
89	A	195	LYS	1	0.927	0.961	5.347	0.580	0.580	0.000	0.000	0.000	0.000
90	A	196	LEU	0	-0.014	-0.002	8.302	0.174	0.174	0.000	0.000	0.000	0.000
91	A	197	ARG	1	0.801	0.879	5.789	-0.175	-0.175	0.000	0.000	0.000	0.000
92	A	198	PHE	0	0.070	0.018	5.072	0.196	0.196	0.000	0.000	0.000	0.000
93	A	199	GLU	-1	-0.853	-0.901	6.682	-0.113	-0.113	0.000	0.000	0.000	0.000
94	A	200	ASP	-1	-0.839	-0.910	8.822	-0.408	-0.408	0.000	0.000	0.000	0.000
95	A	201	TRP	0	0.028	-0.014	10.043	0.071	0.071	0.000	0.000	0.000	0.000
96	A	202	MET	0	-0.041	-0.030	10.090	0.088	0.088	0.000	0.000	0.000	0.000
97	A	203	THR	0	-0.071	-0.036	12.470	0.097	0.097	0.000	0.000	0.000	0.000
98	A	204	HIS	0	-0.054	-0.030	14.231	0.111	0.111	0.000	0.000	0.000	0.000
99	A	205	LYS	1	0.854	0.927	16.104	0.412	0.412	0.000	0.000	0.000	0.000
100	A	206	ALA	0	-0.011	0.004	13.872	0.028	0.028	0.000	0.000	0.000	0.000
101	A	207	LEU	0	0.021	0.009	16.035	0.026	0.026	0.000	0.000	0.000	0.000
102	A	208	THR	0	-0.072	-0.024	18.723	0.049	0.049	0.000	0.000	0.000	0.000
103	A	209	PRO	0	-0.028	0.009	20.707	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	210	ILE	0	-0.003	-0.011	19.531	0.013	0.013	0.000	0.000	0.000	0.000
105	A	211	LEU	0	0.021	0.010	23.048	0.012	0.012	0.000	0.000	0.000	0.000
106	A	212	LEU	0	0.017	-0.004	22.496	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	213	ASP	-1	-0.859	-0.942	24.427	-0.190	-0.190	0.000	0.000	0.000	0.000
108	A	214	ASP	-1	-0.902	-0.949	24.742	-0.218	-0.218	0.000	0.000	0.000	0.000
109	A	215	ILE	0	-0.056	-0.028	18.296	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	216	CYS	0	-0.003	0.000	22.260	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	217	ASN	0	-0.014	-0.007	24.522	0.007	0.007	0.000	0.000	0.000	0.000
112	A	218	TYR	0	-0.009	-0.023	18.524	0.022	0.022	0.000	0.000	0.000	0.000
113	A	219	PHE	0	0.005	-0.003	18.556	0.007	0.007	0.000	0.000	0.000	0.000
114	A	220	SER	0	-0.010	-0.003	23.153	0.016	0.016	0.000	0.000	0.000	0.000
115	A	221	CYS	0	-0.035	-0.007	26.128	0.018	0.018	0.000	0.000	0.000	0.000
116	A	222	MET	0	0.015	0.012	21.053	0.019	0.019	0.000	0.000	0.000	0.000
117	A	223	SER	0	-0.043	-0.023	24.476	0.015	0.015	0.000	0.000	0.000	0.000
118	A	224	GLN	0	-0.065	-0.043	25.773	0.028	0.028	0.000	0.000	0.000	0.000
119	A	225	ASN	0	-0.040	-0.024	26.828	0.002	0.002	0.000	0.000	0.000	0.000
120	A	226	LYS	1	0.889	0.955	27.883	0.142	0.142	0.000	0.000	0.000	0.000
121	A	227	THR	0	-0.023	-0.009	24.521	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	228	ASP	-1	-0.800	-0.904	25.371	-0.181	-0.181	0.000	0.000	0.000	0.000
123	A	229	LEU	0	-0.023	-0.033	22.690	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	230	GLU	-1	-0.883	-0.940	23.613	-0.213	-0.213	0.000	0.000	0.000	0.000
125	A	231	GLN	0	-0.006	0.010	23.549	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	232	ILE	0	-0.003	-0.006	18.796	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	233	ALA	0	0.005	0.002	19.537	-0.045	-0.045	0.000	0.000	0.000	0.000
128	A	234	THR	0	-0.009	-0.016	20.222	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	235	LEU	0	-0.008	0.004	18.753	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	236	PHE	0	-0.005	0.001	14.301	-0.036	-0.036	0.000	0.000	0.000	0.000
131	A	237	ASP	-1	-0.743	-0.839	15.004	-0.487	-0.487	0.000	0.000	0.000	0.000
132	A	238	ILE	0	-0.044	-0.023	13.146	0.022	0.022	0.000	0.000	0.000	0.000
133	A	239	ASP	-1	-0.853	-0.914	16.240	-0.270	-0.270	0.000	0.000	0.000	0.000
134	A	240	GLY	0	-0.065	-0.028	19.443	0.033	0.033	0.000	0.000	0.000	0.000
135	A	241	ASN	0	-0.016	-0.012	20.429	0.040	0.040	0.000	0.000	0.000	0.000
136	A	242	VAL	0	0.094	0.034	20.978	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	243	LYS	1	0.893	0.939	22.791	0.140	0.140	0.000	0.000	0.000	0.000
138	A	244	MET	0	-0.088	-0.040	17.810	0.018	0.018	0.000	0.000	0.000	0.000
139	A	245	LEU	0	-0.011	0.016	17.838	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	246	ARG	1	0.919	0.967	17.978	0.211	0.211	0.000	0.000	0.000	0.000
141	A	247	LYS	1	1.005	0.985	20.342	0.135	0.135	0.000	0.000	0.000	0.000
142	A	248	GLU	-1	-0.950	-0.984	21.420	-0.163	-0.163	0.000	0.000	0.000	0.000
143	A	249	ASN	0	-0.059	-0.029	17.598	0.040	0.040	0.000	0.000	0.000	0.000
144	A	250	ILE	0	0.005	0.010	19.403	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	251	GLN	0	-0.099	-0.042	18.569	0.058	0.058	0.000	0.000	0.000	0.000
146	A	252	TYR	0	-0.023	0.000	21.710	0.004	0.004	0.000	0.000	0.000	0.000
147	A	253	GLN	0	0.007	0.002	21.242	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	254	LYS	1	0.908	0.949	25.558	0.086	0.086	0.000	0.000	0.000	0.000
149	A	255	HIS	0	0.013	-0.010	27.452	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	256	ASP	-1	-0.917	-0.952	23.717	-0.137	-0.137	0.000	0.000	0.000	0.000
151	A	257	ASN	0	0.020	0.008	21.660	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	258	PHE	0	-0.038	-0.001	18.585	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	259	SER	0	-0.029	-0.003	17.652	0.030	0.030	0.000	0.000	0.000	0.000
154	A	260	PHE	0	0.032	0.007	17.354	-0.045	-0.045	0.000	0.000	0.000	0.000
155	A	261	GLN	0	0.046	0.039	15.756	0.006	0.006	0.000	0.000	0.000	0.000
156	A	262	LEU	0	-0.019	0.004	17.904	-0.033	-0.033	0.000	0.000	0.000	0.000
157	A	263	PHE	0	-0.017	-0.012	17.602	0.026	0.026	0.000	0.000	0.000	0.000
158	A	264	GLU	-1	-0.924	-0.963	20.942	-0.163	-0.163	0.000	0.000	0.000	0.000
159	A	265	TYR	0	-0.116	-0.091	19.727	0.005	0.005	0.000	0.000	0.000	0.000
160	A	266	ASP	-1	-0.871	-0.925	21.716	-0.139	-0.139	0.000	0.000	0.000	0.000
161	A	267	THR	0	0.003	-0.034	21.549	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	268	ASP	-1	-0.853	-0.919	21.555	-0.134	-0.134	0.000	0.000	0.000	0.000
163	A	269	ASN	0	-0.079	-0.061	18.763	0.030	0.030	0.000	0.000	0.000	0.000
164	A	270	ILE	0	0.000	0.008	14.250	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	271	GLU	-1	-0.926	-0.958	16.929	-0.176	-0.176	0.000	0.000	0.000	0.000
166	A	272	LYS	1	0.864	0.926	18.692	0.135	0.135	0.000	0.000	0.000	0.000
167	A	273	ASN	0	-0.042	-0.031	14.534	0.049	0.049	0.000	0.000	0.000	0.000
168	A	274	ILE	0	-0.011	0.003	13.580	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	275	GLU	-1	-0.848	-0.930	14.966	-0.124	-0.124	0.000	0.000	0.000	0.000
170	A	276	ILE	0	-0.011	0.002	15.000	0.027	0.027	0.000	0.000	0.000	0.000
171	A	277	ILE	0	-0.006	-0.006	8.227	0.032	0.032	0.000	0.000	0.000	0.000
172	A	278	LYS	1	0.857	0.933	12.730	0.202	0.202	0.000	0.000	0.000	0.000
173	A	279	SER	0	0.005	0.009	14.543	0.041	0.041	0.000	0.000	0.000	0.000
174	A	280	LEU	0	0.013	0.010	13.159	0.032	0.032	0.000	0.000	0.000	0.000
175	A	281	CYS	0	-0.051	-0.030	10.611	0.046	0.046	0.000	0.000	0.000	0.000
176	A	282	SER	0	-0.108	-0.057	13.091	0.042	0.042	0.000	0.000	0.000	0.000
177	A	283	GLY	0	0.021	0.009	16.574	0.011	0.011	0.000	0.000	0.000	0.000
178	A	284	ALA	0	0.014	0.006	12.592	0.018	0.018	0.000	0.000	0.000	0.000
179	A	285	ALA	0	-0.001	0.001	14.684	0.037	0.037	0.000	0.000	0.000	0.000
180	A	286	ALA	0	-0.021	-0.008	16.518	0.012	0.012	0.000	0.000	0.000	0.000
181	A	287	LEU	0	-0.070	-0.039	14.143	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	288	GLU	-1	-0.981	-0.974	12.392	0.684	0.684	0.000	0.000	0.000	0.000
183	A	289	HIS	0	-0.042	-0.013	16.744	-0.014	-0.014	0.000	0.000	0.000	0.000

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