FMO DATABASE

FMODB ID: M3QLZ

Calculation Name: 3T8K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3T8K

Chain ID: A

ChEMBL ID:

UniProt ID: C7NDE2

Base Structure: X-ray

Registration Date: 2023-06-20

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	184
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2055605.83398
FMO2-HF: Nuclear repulsion	1980878.41546
FMO2-HF: Total energy	-74727.41852
FMO2-MP2: Total energy	-74944.384961

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:-2:SER)

Summations of interaction energy for fragment #1(A:-2:SER)

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.
-2.625	0.029	3.529	-2.617	-3.566	0.003

Interaction energy analysis for fragmet #1(A:-2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.024

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	0	ALA	0	0.140	0.082	3.806	-1.465	-0.034	-0.014	-0.593	-0.824	0.001
4	A	1	MET	0	-0.073	-0.033	2.068	0.214	-0.181	3.522	-1.428	-1.699	0.004
5	A	2	SER	0	-0.107	-0.058	3.170	0.925	1.643	0.014	-0.274	-0.458	0.000
6	A	3	GLU	-1	-0.901	-0.929	5.079	-0.359	-0.278	-0.001	-0.003	-0.076	0.000
7	A	4	TYR	0	-0.036	-0.031	7.516	0.562	0.562	0.000	0.000	0.000	0.000
8	A	5	ARG	1	0.922	0.968	7.179	1.210	1.210	0.000	0.000	0.000	0.000
9	A	6	THR	0	0.017	-0.008	10.366	0.086	0.086	0.000	0.000	0.000	0.000
10	A	7	VAL	0	0.028	0.000	11.888	-0.058	-0.058	0.000	0.000	0.000	0.000
11	A	8	SER	0	-0.052	-0.048	12.996	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	9	ALA	0	-0.003	-0.003	12.790	0.024	0.024	0.000	0.000	0.000	0.000
13	A	10	ALA	0	0.059	0.026	10.227	0.011	0.011	0.000	0.000	0.000	0.000
14	A	11	ALA	0	-0.030	-0.015	12.127	0.063	0.063	0.000	0.000	0.000	0.000
15	A	12	MET	0	-0.045	-0.013	15.382	0.060	0.060	0.000	0.000	0.000	0.000
16	A	13	LEU	0	-0.056	-0.029	14.162	0.026	0.026	0.000	0.000	0.000	0.000
17	A	14	GLY	0	0.017	0.036	12.155	0.000	0.000	0.000	0.000	0.000	0.000
18	A	15	THR	0	-0.013	-0.047	11.005	0.125	0.125	0.000	0.000	0.000	0.000
19	A	16	TYR	0	-0.004	-0.019	12.778	-0.048	-0.048	0.000	0.000	0.000	0.000
20	A	17	GLU	-1	-0.793	-0.919	10.028	0.112	0.112	0.000	0.000	0.000	0.000
21	A	18	ASP	-1	-0.763	-0.850	8.111	-0.531	-0.531	0.000	0.000	0.000	0.000
22	A	19	PHE	0	-0.002	-0.013	8.615	-0.103	-0.103	0.000	0.000	0.000	0.000
23	A	20	LEU	0	-0.014	-0.007	10.961	0.015	0.015	0.000	0.000	0.000	0.000
24	A	21	GLU	-1	-0.860	-0.911	3.752	-0.824	-0.085	0.009	-0.318	-0.431	-0.002
25	A	22	LEU	0	-0.013	-0.015	6.437	0.148	0.148	0.000	0.000	0.000	0.000
26	A	23	PHE	0	-0.068	-0.028	8.566	0.085	0.085	0.000	0.000	0.000	0.000
27	A	24	GLU	-1	-0.871	-0.937	9.699	0.321	0.321	0.000	0.000	0.000	0.000
28	A	25	LYS	1	0.847	0.903	4.757	-2.876	-2.796	-0.001	-0.001	-0.078	0.000
29	A	26	GLY	0	0.008	0.015	8.220	-0.055	-0.055	0.000	0.000	0.000	0.000
30	A	27	TYR	0	-0.047	-0.028	9.289	0.066	0.066	0.000	0.000	0.000	0.000
31	A	28	GLU	-1	-0.907	-0.944	12.261	-0.302	-0.302	0.000	0.000	0.000	0.000
32	A	29	ASP	-1	-0.755	-0.858	14.568	0.023	0.023	0.000	0.000	0.000	0.000
33	A	30	LYS	1	0.858	0.912	13.891	-0.239	-0.239	0.000	0.000	0.000	0.000
34	A	31	GLU	-1	-0.862	-0.929	17.437	0.004	0.004	0.000	0.000	0.000	0.000
35	A	32	SER	0	-0.056	-0.053	19.706	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	33	VAL	0	-0.012	-0.004	15.639	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	34	LEU	0	-0.026	0.001	19.077	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	35	LYS	1	0.856	0.921	21.478	0.015	0.015	0.000	0.000	0.000	0.000
39	A	36	SER	0	-0.045	-0.009	20.886	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	37	ASN	0	0.017	0.001	23.397	0.017	0.017	0.000	0.000	0.000	0.000
41	A	38	ILE	0	0.048	0.031	16.852	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	39	LEU	0	0.043	0.014	20.796	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	40	TYR	0	-0.025	-0.020	22.835	0.006	0.006	0.000	0.000	0.000	0.000
44	A	41	ASP	-1	-0.831	-0.888	19.267	-0.218	-0.218	0.000	0.000	0.000	0.000
45	A	42	VAL	0	0.011	0.014	18.409	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	43	LEU	0	-0.061	-0.028	20.300	0.004	0.004	0.000	0.000	0.000	0.000
47	A	44	ARG	1	0.806	0.883	22.334	0.185	0.185	0.000	0.000	0.000	0.000
48	A	45	ASN	0	-0.033	-0.007	16.456	0.002	0.002	0.000	0.000	0.000	0.000
49	A	46	ASN	0	-0.029	-0.021	20.542	0.036	0.036	0.000	0.000	0.000	0.000
50	A	47	ASN	0	0.026	0.036	16.927	0.040	0.040	0.000	0.000	0.000	0.000
51	A	48	ASP	-1	-0.818	-0.923	20.552	-0.047	-0.047	0.000	0.000	0.000	0.000
52	A	49	GLU	-1	-0.862	-0.928	18.730	0.077	0.077	0.000	0.000	0.000	0.000
53	A	50	ALA	0	-0.005	-0.009	16.682	0.013	0.013	0.000	0.000	0.000	0.000
54	A	51	ARG	1	0.862	0.934	18.327	0.050	0.050	0.000	0.000	0.000	0.000
55	A	52	TYR	0	-0.002	0.007	21.017	0.006	0.006	0.000	0.000	0.000	0.000
56	A	53	LYS	1	0.818	0.904	16.416	-0.104	-0.104	0.000	0.000	0.000	0.000
57	A	54	ILE	0	0.009	0.004	15.296	0.018	0.018	0.000	0.000	0.000	0.000
58	A	55	SER	0	-0.026	-0.018	18.346	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	56	MET	0	-0.039	-0.014	21.823	0.007	0.007	0.000	0.000	0.000	0.000
60	A	57	PHE	0	-0.023	-0.003	15.974	0.010	0.010	0.000	0.000	0.000	0.000
61	A	58	LEU	0	0.020	-0.006	17.770	0.009	0.009	0.000	0.000	0.000	0.000
62	A	59	ILE	0	-0.013	-0.006	20.800	0.004	0.004	0.000	0.000	0.000	0.000
63	A	60	ASN	0	-0.057	-0.032	23.159	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	61	LYS	1	0.884	0.961	18.347	-0.121	-0.121	0.000	0.000	0.000	0.000
65	A	62	GLY	0	-0.023	-0.006	22.746	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	63	ALA	0	-0.034	-0.009	22.111	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	64	ASP	-1	-0.830	-0.922	24.092	-0.038	-0.038	0.000	0.000	0.000	0.000
68	A	65	ILE	0	-0.020	-0.013	26.708	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	66	LYS	1	0.846	0.930	29.110	0.014	0.014	0.000	0.000	0.000	0.000
70	A	67	SER	0	0.024	0.024	27.369	0.002	0.002	0.000	0.000	0.000	0.000
71	A	68	ARG	1	0.778	0.860	30.209	0.046	0.046	0.000	0.000	0.000	0.000
72	A	69	THR	0	-0.015	-0.019	28.716	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	70	LYS	1	0.988	1.002	30.809	0.125	0.125	0.000	0.000	0.000	0.000
74	A	71	GLU	-1	-0.864	-0.924	32.387	-0.100	-0.100	0.000	0.000	0.000	0.000
75	A	72	GLY	0	-0.093	-0.060	34.351	0.006	0.006	0.000	0.000	0.000	0.000
76	A	73	THR	0	-0.034	-0.008	31.901	0.008	0.008	0.000	0.000	0.000	0.000
77	A	74	THR	0	0.057	0.026	31.812	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	75	LEU	0	0.100	0.041	26.484	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	76	PHE	0	0.034	-0.004	29.610	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	77	PHE	0	-0.026	-0.002	31.562	0.000	0.000	0.000	0.000	0.000	0.000
81	A	78	PRO	0	-0.014	-0.001	26.594	0.001	0.001	0.000	0.000	0.000	0.000
82	A	79	LEU	0	0.021	0.028	28.203	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	80	PHE	0	0.027	-0.006	29.180	0.004	0.004	0.000	0.000	0.000	0.000
84	A	81	GLN	0	-0.063	-0.033	30.153	0.008	0.008	0.000	0.000	0.000	0.000
85	A	82	GLY	0	0.040	0.019	27.517	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	83	GLY	0	0.011	0.015	27.910	0.001	0.001	0.000	0.000	0.000	0.000
87	A	84	GLY	0	-0.020	-0.018	29.648	0.008	0.008	0.000	0.000	0.000	0.000
88	A	85	ASN	0	-0.021	-0.005	27.197	0.008	0.008	0.000	0.000	0.000	0.000
89	A	86	ASP	-1	-0.772	-0.871	26.898	0.001	0.001	0.000	0.000	0.000	0.000
90	A	87	ILE	0	0.048	0.031	29.472	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	88	THR	0	0.019	0.011	30.885	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	89	GLY	0	0.066	0.036	28.093	0.002	0.002	0.000	0.000	0.000	0.000
93	A	90	THR	0	-0.033	-0.033	29.037	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	91	THR	0	-0.056	-0.044	30.468	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	92	GLU	-1	-0.877	-0.949	29.871	0.021	0.021	0.000	0.000	0.000	0.000
96	A	93	LEU	0	0.013	0.009	25.526	0.001	0.001	0.000	0.000	0.000	0.000
97	A	94	CYS	0	-0.040	-0.009	29.648	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	95	LYS	1	0.798	0.898	32.936	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	96	ILE	0	0.039	0.021	28.913	0.000	0.000	0.000	0.000	0.000	0.000
100	A	97	PHE	0	0.009	-0.014	26.630	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	98	LEU	0	-0.035	-0.019	32.090	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	99	GLU	-1	-0.853	-0.906	34.392	0.015	0.015	0.000	0.000	0.000	0.000
103	A	100	LYS	1	0.909	0.962	29.040	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	101	GLY	0	-0.027	-0.025	33.744	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	102	ALA	0	-0.004	0.015	32.506	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	103	ASP	-1	-0.766	-0.871	34.586	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	104	ILE	0	0.007	-0.005	36.811	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	105	THR	0	-0.078	-0.043	38.173	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	106	ALA	0	-0.027	-0.001	38.278	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	107	LEU	0	-0.017	-0.010	39.200	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	108	TYR	0	0.026	0.021	33.489	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	109	LYS	1	0.967	0.954	37.918	0.060	0.060	0.000	0.000	0.000	0.000
113	A	110	PRO	0	-0.004	0.017	35.764	0.003	0.003	0.000	0.000	0.000	0.000
114	A	111	TYR	0	0.006	-0.019	36.868	0.001	0.001	0.000	0.000	0.000	0.000
115	A	112	LYS	1	0.848	0.930	41.005	0.045	0.045	0.000	0.000	0.000	0.000
116	A	113	ILE	0	0.027	0.026	37.901	0.003	0.003	0.000	0.000	0.000	0.000
117	A	114	VAL	0	0.031	0.013	40.431	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	115	VAL	0	0.018	0.016	34.842	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	116	PHE	0	0.080	0.025	35.942	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	117	LYS	1	0.872	0.962	37.701	0.046	0.046	0.000	0.000	0.000	0.000
121	A	118	ASN	0	0.031	0.012	33.444	0.003	0.003	0.000	0.000	0.000	0.000
122	A	119	ILE	0	0.022	0.023	35.592	0.001	0.001	0.000	0.000	0.000	0.000
123	A	120	PHE	0	-0.067	-0.040	37.613	0.003	0.003	0.000	0.000	0.000	0.000
124	A	121	ASN	0	-0.026	-0.034	37.557	0.004	0.004	0.000	0.000	0.000	0.000
125	A	122	TYR	0	-0.036	-0.014	32.874	0.001	0.001	0.000	0.000	0.000	0.000
126	A	123	PHE	0	0.006	0.011	36.463	0.003	0.003	0.000	0.000	0.000	0.000
127	A	124	VAL	0	0.036	0.016	35.210	0.001	0.001	0.000	0.000	0.000	0.000
128	A	125	ASP	-1	-0.841	-0.910	38.417	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	126	GLU	-1	-0.711	-0.866	40.889	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	127	ASN	0	-0.042	-0.022	42.805	0.000	0.000	0.000	0.000	0.000	0.000
131	A	128	GLU	-1	-0.891	-0.962	36.972	0.002	0.002	0.000	0.000	0.000	0.000
132	A	129	MET	0	-0.042	-0.004	37.545	0.000	0.000	0.000	0.000	0.000	0.000
133	A	130	ILE	0	-0.027	-0.001	40.034	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	131	PRO	0	-0.007	-0.005	38.388	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	132	LEU	0	0.064	0.034	35.394	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	133	TYR	0	-0.048	-0.072	38.604	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	134	LYS	1	0.939	0.967	42.044	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	135	LEU	0	-0.004	0.034	36.424	0.000	0.000	0.000	0.000	0.000	0.000
139	A	136	ILE	0	0.043	0.019	38.023	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	137	PHE	0	-0.023	-0.024	41.190	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	138	SER	0	-0.055	-0.037	43.362	0.001	0.001	0.000	0.000	0.000	0.000
142	A	139	GLN	0	-0.047	-0.010	40.611	0.001	0.001	0.000	0.000	0.000	0.000
143	A	140	SER	0	-0.006	0.014	44.084	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	141	GLY	0	0.064	0.024	45.300	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	142	LEU	0	-0.027	-0.012	42.555	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	143	GLN	0	-0.027	-0.022	43.829	0.001	0.001	0.000	0.000	0.000	0.000
147	A	144	LEU	0	0.004	-0.012	45.570	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	145	LEU	0	0.000	-0.006	48.102	0.000	0.000	0.000	0.000	0.000	0.000
149	A	146	ILE	0	0.019	0.020	47.547	0.000	0.000	0.000	0.000	0.000	0.000
150	A	147	LYS	1	0.821	0.914	48.190	0.027	0.027	0.000	0.000	0.000	0.000
151	A	148	ASP	-1	-0.737	-0.888	44.465	-0.045	-0.045	0.000	0.000	0.000	0.000
152	A	149	LYS	1	0.828	0.919	41.644	0.067	0.067	0.000	0.000	0.000	0.000
153	A	150	TRP	0	-0.016	-0.017	41.228	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	151	GLY	0	-0.002	0.014	48.409	0.002	0.002	0.000	0.000	0.000	0.000
155	A	152	LEU	0	-0.041	-0.011	46.634	0.002	0.002	0.000	0.000	0.000	0.000
156	A	153	THR	0	-0.037	-0.036	47.853	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	154	ALA	0	0.012	-0.007	45.253	0.000	0.000	0.000	0.000	0.000	0.000
158	A	155	LEU	0	0.064	0.025	46.643	0.000	0.000	0.000	0.000	0.000	0.000
159	A	156	GLU	-1	-0.852	-0.915	49.683	-0.027	-0.027	0.000	0.000	0.000	0.000
160	A	157	PHE	0	-0.013	-0.009	41.994	0.000	0.000	0.000	0.000	0.000	0.000
161	A	158	VAL	0	0.056	0.027	44.998	0.000	0.000	0.000	0.000	0.000	0.000
162	A	159	LYS	1	0.911	0.972	47.387	0.022	0.022	0.000	0.000	0.000	0.000
163	A	160	ARG	1	0.889	0.954	49.194	0.032	0.032	0.000	0.000	0.000	0.000
164	A	161	CYS	0	-0.022	0.020	45.125	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	162	GLN	0	0.023	-0.001	46.320	0.000	0.000	0.000	0.000	0.000	0.000
166	A	163	LYS	1	0.844	0.929	40.661	0.021	0.021	0.000	0.000	0.000	0.000
167	A	164	PRO	0	0.058	0.026	46.908	0.000	0.000	0.000	0.000	0.000	0.000
168	A	165	ILE	0	-0.007	-0.006	46.487	0.001	0.001	0.000	0.000	0.000	0.000
169	A	166	ALA	0	0.026	0.014	44.777	0.000	0.000	0.000	0.000	0.000	0.000
170	A	167	LEU	0	-0.018	-0.006	46.704	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	168	LYS	1	0.898	0.939	49.946	0.006	0.006	0.000	0.000	0.000	0.000
172	A	169	MET	0	-0.016	-0.010	45.951	0.001	0.001	0.000	0.000	0.000	0.000
173	A	170	MET	0	-0.032	-0.006	46.882	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	171	GLU	-1	-0.926	-0.967	49.583	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	172	ASP	-1	-0.867	-0.920	52.180	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	173	TYR	0	-0.076	-0.048	46.672	0.000	0.000	0.000	0.000	0.000	0.000
177	A	174	ILE	0	0.014	-0.006	51.336	0.000	0.000	0.000	0.000	0.000	0.000
178	A	175	LYS	1	0.944	0.981	53.519	0.007	0.007	0.000	0.000	0.000	0.000
179	A	176	LYS	1	0.868	0.944	50.316	0.006	0.006	0.000	0.000	0.000	0.000
180	A	177	TYR	0	0.010	-0.006	48.588	0.001	0.001	0.000	0.000	0.000	0.000
181	A	178	ASN	0	-0.004	0.013	54.468	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	179	LEU	0	0.006	0.010	50.721	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	180	LYS	1	0.857	0.920	55.211	0.014	0.014	0.000	0.000	0.000	0.000
184	A	181	GLU	-1	-0.867	-0.922	54.645	-0.026	-0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:SER)