FMO DATABASE

FMODB ID: N1JMQ

Calculation Name: 2I1S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I1S

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PRU3

Base Structure: X-ray

Registration Date: 2023-06-19

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	178
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1970933.115627
FMO2-HF: Nuclear repulsion	1898065.424079
FMO2-HF: Total energy	-72867.691548
FMO2-MP2: Total energy	-73081.722968

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:THR)

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

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.
-8.212	-4.934	0.84	-1.719	-2.4	0.012

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.016

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	GLU	-1	-0.869	-0.922	3.742	-2.128	-0.445	-0.009	-0.773	-0.901	0.001
4	A	7	LYS	1	0.880	0.923	6.044	0.692	0.692	0.000	0.000	0.000	0.000
5	A	8	VAL	0	0.019	0.007	9.092	0.260	0.260	0.000	0.000	0.000	0.000
6	A	9	TYR	0	0.005	-0.007	11.552	-0.171	-0.171	0.000	0.000	0.000	0.000
7	A	10	HIS	0	0.022	0.010	14.573	0.037	0.037	0.000	0.000	0.000	0.000
8	A	11	LEU	0	0.042	0.019	16.187	-0.070	-0.070	0.000	0.000	0.000	0.000
9	A	12	LYS	1	0.868	0.934	19.418	-0.164	-0.164	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.041	0.024	19.865	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	14	SER	0	-0.062	-0.044	23.971	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	15	ILE	0	0.104	0.068	27.733	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.775	0.869	29.993	-0.135	-0.135	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.008	-0.002	32.607	0.001	0.001	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.069	0.072	34.300	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	19	THR	0	-0.141	-0.065	35.647	0.002	0.002	0.000	0.000	0.000	0.000
17	A	20	PRO	0	0.101	0.023	36.833	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	21	GLN	0	-0.013	0.013	30.786	0.011	0.011	0.000	0.000	0.000	0.000
19	A	22	ILE	0	0.111	0.086	29.366	0.002	0.002	0.000	0.000	0.000	0.000
20	A	23	TRP	0	-0.075	-0.056	25.526	0.008	0.008	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.876	0.941	22.884	-0.258	-0.258	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.766	0.861	21.411	-0.232	-0.232	0.000	0.000	0.000	0.000
23	A	26	ILE	0	0.084	0.050	16.362	0.015	0.015	0.000	0.000	0.000	0.000
24	A	27	GLN	0	-0.074	-0.043	13.930	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	28	VAL	0	0.058	0.019	11.754	0.106	0.106	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.040	0.019	6.358	-0.237	-0.237	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.808	-0.902	7.612	-0.716	-0.716	0.000	0.000	0.000	0.000
28	A	31	ASN	0	-0.052	-0.027	3.412	-0.728	-0.309	0.011	-0.148	-0.283	0.001
29	A	32	TYR	0	0.047	0.016	7.522	-0.053	-0.053	0.000	0.000	0.000	0.000
30	A	33	THR	0	-0.049	-0.034	9.956	-0.302	-0.302	0.000	0.000	0.000	0.000
31	A	34	PHE	0	0.055	0.003	12.454	0.063	0.063	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.014	0.016	14.963	0.012	0.012	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.808	-0.895	11.056	1.045	1.045	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.006	0.002	13.651	0.021	0.021	0.000	0.000	0.000	0.000
35	A	38	HIS	0	-0.058	-0.016	15.875	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	39	LYS	1	0.921	0.949	13.589	-0.815	-0.815	0.000	0.000	0.000	0.000
37	A	40	ALA	0	-0.024	0.000	15.192	0.001	0.001	0.000	0.000	0.000	0.000
38	A	41	ILE	0	-0.027	-0.031	17.231	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	42	GLN	0	0.033	0.007	20.650	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	43	ALA	0	0.028	0.037	18.970	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	44	VAL	0	-0.062	-0.057	19.776	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	45	MET	0	-0.115	-0.056	22.334	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.903	-0.931	24.506	0.251	0.251	0.000	0.000	0.000	0.000
44	A	47	TRP	0	-0.098	-0.047	25.198	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	48	GLU	-1	-0.815	-0.900	25.380	0.263	0.263	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.928	-0.955	22.597	0.326	0.326	0.000	0.000	0.000	0.000
47	A	50	TYR	0	-0.053	-0.041	25.697	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	51	HIS	1	0.763	0.907	28.429	-0.187	-0.187	0.000	0.000	0.000	0.000
49	A	52	LEU	0	-0.026	-0.005	27.588	0.014	0.014	0.000	0.000	0.000	0.000
50	A	53	HIS	1	0.867	0.904	21.382	-0.280	-0.280	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-0.893	-0.925	24.452	0.122	0.122	0.000	0.000	0.000	0.000
52	A	55	PHE	0	-0.016	-0.013	19.309	0.008	0.008	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.853	-0.910	24.013	0.088	0.088	0.000	0.000	0.000	0.000
54	A	57	MET	0	-0.062	-0.024	20.418	0.020	0.020	0.000	0.000	0.000	0.000
55	A	58	VAL	0	0.024	0.025	24.664	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	59	ASN	0	0.006	-0.006	22.381	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	60	PRO	0	-0.008	0.011	20.465	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	61	LYS	1	0.811	0.892	17.412	0.081	0.081	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.009	-0.015	23.899	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	63	GLY	0	-0.015	0.000	26.555	0.000	0.000	0.000	0.000	0.000	0.000
61	A	64	MET	0	-0.029	-0.010	28.042	0.005	0.005	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.016	-0.005	27.158	0.002	0.002	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.778	-0.863	23.389	0.040	0.040	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.803	0.876	25.501	-0.094	-0.094	0.000	0.000	0.000	0.000
65	A	68	ILE	0	-0.041	-0.022	19.309	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.092	0.037	22.434	0.016	0.016	0.000	0.000	0.000	0.000
67	A	70	ALA	0	0.007	0.006	21.924	0.000	0.000	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.827	-0.894	19.502	0.150	0.150	0.000	0.000	0.000	0.000
69	A	72	GLY	0	0.059	0.056	23.179	0.003	0.003	0.000	0.000	0.000	0.000
70	A	73	ASP	-1	-1.018	-1.008	25.967	0.062	0.062	0.000	0.000	0.000	0.000
71	A	81	PRO	0	0.023	0.005	28.211	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	82	LEU	0	-0.041	-0.013	24.749	0.004	0.004	0.000	0.000	0.000	0.000
73	A	83	VAL	0	-0.010	-0.002	20.093	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	84	SER	0	-0.028	-0.042	18.983	0.032	0.032	0.000	0.000	0.000	0.000
75	A	85	GLU	-1	-0.772	-0.879	18.004	0.303	0.303	0.000	0.000	0.000	0.000
76	A	86	LYS	1	0.876	0.925	15.178	-0.194	-0.194	0.000	0.000	0.000	0.000
77	A	87	LYS	1	0.836	0.907	13.775	-0.072	-0.072	0.000	0.000	0.000	0.000
78	A	88	ALA	0	0.000	0.013	14.194	-0.032	-0.032	0.000	0.000	0.000	0.000
79	A	89	LYS	1	0.931	0.974	8.459	-0.181	-0.181	0.000	0.000	0.000	0.000
80	A	90	LEU	0	0.039	0.010	12.748	-0.070	-0.070	0.000	0.000	0.000	0.000
81	A	91	SER	0	0.013	0.009	11.441	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	92	ASP	-1	-0.926	-0.936	13.427	-0.192	-0.192	0.000	0.000	0.000	0.000
83	A	93	TYR	0	-0.077	-0.089	15.946	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	94	PHE	0	-0.013	0.000	16.783	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	95	THR	0	-0.023	-0.033	17.432	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	96	LEU	0	-0.034	-0.042	19.627	0.031	0.031	0.000	0.000	0.000	0.000
87	A	97	GLU	-1	-0.897	-0.927	22.077	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	98	ASN	0	-0.043	-0.026	21.885	0.000	0.000	0.000	0.000	0.000	0.000
89	A	99	LYS	1	0.900	0.946	21.951	-0.086	-0.086	0.000	0.000	0.000	0.000
90	A	100	GLU	-1	-0.844	-0.906	22.558	0.152	0.152	0.000	0.000	0.000	0.000
91	A	101	ALA	0	0.035	0.023	22.045	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	102	LEU	0	-0.049	-0.022	24.115	0.005	0.005	0.000	0.000	0.000	0.000
93	A	103	TYR	0	0.002	-0.025	22.216	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	104	THR	0	0.035	0.019	25.393	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	105	TYR	0	-0.049	-0.070	26.233	0.014	0.014	0.000	0.000	0.000	0.000
96	A	106	ASP	-1	-0.735	-0.881	28.159	0.140	0.140	0.000	0.000	0.000	0.000
97	A	107	PHE	0	-0.092	-0.053	28.745	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	108	GLY	0	-0.032	-0.001	33.641	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	109	ASP	-1	-0.773	-0.895	34.508	0.128	0.128	0.000	0.000	0.000	0.000
100	A	110	ASN	0	-0.114	-0.057	33.263	0.002	0.002	0.000	0.000	0.000	0.000
101	A	111	TRP	0	0.070	0.058	30.044	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	112	GLN	0	-0.001	-0.012	29.222	0.002	0.002	0.000	0.000	0.000	0.000
103	A	113	VAL	0	0.020	0.010	24.336	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	114	LYS	1	0.867	0.942	26.156	-0.125	-0.125	0.000	0.000	0.000	0.000
105	A	115	VAL	0	0.041	0.024	20.017	0.021	0.021	0.000	0.000	0.000	0.000
106	A	116	ARG	1	0.822	0.893	22.999	-0.154	-0.154	0.000	0.000	0.000	0.000
107	A	117	LEU	0	0.012	0.007	17.410	0.028	0.028	0.000	0.000	0.000	0.000
108	A	118	GLU	-1	-0.908	-0.943	20.655	0.161	0.161	0.000	0.000	0.000	0.000
109	A	119	LYS	1	0.854	0.921	18.806	-0.255	-0.255	0.000	0.000	0.000	0.000
110	A	120	ILE	0	0.053	0.046	13.609	0.055	0.055	0.000	0.000	0.000	0.000
111	A	121	LEU	0	-0.051	-0.032	14.072	-0.067	-0.067	0.000	0.000	0.000	0.000
112	A	122	PRO	0	-0.012	-0.001	10.531	0.059	0.059	0.000	0.000	0.000	0.000
113	A	123	ARG	1	0.890	0.959	2.800	-7.467	-6.291	0.838	-0.798	-1.216	0.010
114	A	124	LYS	1	0.930	0.964	9.896	-0.499	-0.499	0.000	0.000	0.000	0.000
115	A	125	GLU	-1	-0.893	-0.968	10.352	0.524	0.524	0.000	0.000	0.000	0.000
116	A	126	GLY	0	-0.001	0.005	10.677	-0.065	-0.065	0.000	0.000	0.000	0.000
117	A	127	VAL	0	-0.095	-0.036	11.776	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	128	GLU	-1	-0.926	-0.954	9.768	1.320	1.320	0.000	0.000	0.000	0.000
119	A	129	TYR	0	-0.074	-0.026	8.626	-0.215	-0.215	0.000	0.000	0.000	0.000
120	A	130	PRO	0	0.021	0.000	9.587	0.280	0.280	0.000	0.000	0.000	0.000
121	A	131	ILE	0	-0.010	0.008	12.442	-0.068	-0.068	0.000	0.000	0.000	0.000
122	A	132	CYS	0	0.022	0.014	15.516	-0.038	-0.038	0.000	0.000	0.000	0.000
123	A	133	THR	0	-0.052	-0.032	18.497	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	134	ALA	0	0.000	-0.008	20.949	-0.034	-0.034	0.000	0.000	0.000	0.000
125	A	135	GLY	0	0.029	0.008	24.066	0.024	0.024	0.000	0.000	0.000	0.000
126	A	136	LYS	1	0.863	0.940	26.708	-0.163	-0.163	0.000	0.000	0.000	0.000
127	A	137	ARG	1	0.875	0.905	30.388	-0.130	-0.130	0.000	0.000	0.000	0.000
128	A	138	ALA	0	0.095	0.067	30.602	0.020	0.020	0.000	0.000	0.000	0.000
129	A	139	ALA	0	-0.056	-0.036	28.228	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	140	VAL	0	-0.024	0.005	30.345	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	141	PRO	0	0.081	0.042	31.430	0.013	0.013	0.000	0.000	0.000	0.000
132	A	142	GLU	-1	-0.727	-0.830	28.947	0.213	0.213	0.000	0.000	0.000	0.000
133	A	143	ASP	-1	-0.878	-0.944	32.830	0.152	0.152	0.000	0.000	0.000	0.000
134	A	144	SER	0	-0.050	-0.039	35.242	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	145	GLY	0	0.065	0.026	37.737	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	146	GLY	0	-0.006	0.005	36.124	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	147	VAL	0	-0.082	-0.061	35.344	0.000	0.000	0.000	0.000	0.000	0.000
138	A	148	TRP	0	-0.058	-0.035	37.697	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	149	GLY	0	0.090	0.064	40.694	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	150	TYR	0	0.052	0.015	35.592	0.000	0.000	0.000	0.000	0.000	0.000
141	A	151	GLU	-1	-0.865	-0.970	39.373	0.112	0.112	0.000	0.000	0.000	0.000
142	A	152	GLU	-1	-0.983	-0.984	41.447	0.083	0.083	0.000	0.000	0.000	0.000
143	A	153	MET	0	0.025	0.024	39.581	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	154	LEU	0	-0.010	-0.013	38.446	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	155	GLU	-1	-0.897	-0.934	42.922	0.083	0.083	0.000	0.000	0.000	0.000
146	A	156	VAL	0	0.029	0.027	46.347	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	157	LEU	0	-0.003	-0.003	42.129	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	158	LYS	1	0.658	0.822	45.025	-0.089	-0.089	0.000	0.000	0.000	0.000
149	A	159	ASP	-1	-0.894	-0.959	48.244	0.064	0.064	0.000	0.000	0.000	0.000
150	A	160	SER	0	-0.007	-0.010	51.272	0.000	0.000	0.000	0.000	0.000	0.000
151	A	161	GLU	-1	-1.036	-1.010	52.142	0.060	0.060	0.000	0.000	0.000	0.000
152	A	162	HIS	0	-0.015	0.008	51.613	0.000	0.000	0.000	0.000	0.000	0.000
153	A	163	GLU	-1	-0.960	-0.993	53.762	0.065	0.065	0.000	0.000	0.000	0.000
154	A	164	GLU	-1	-0.935	-0.968	49.128	0.078	0.078	0.000	0.000	0.000	0.000
155	A	165	TYR	0	-0.016	0.006	47.672	0.005	0.005	0.000	0.000	0.000	0.000
156	A	166	GLU	-1	-0.954	-0.992	48.335	0.078	0.078	0.000	0.000	0.000	0.000
157	A	167	ASP	-1	-0.931	-0.963	48.355	0.083	0.083	0.000	0.000	0.000	0.000
158	A	168	THR	0	-0.047	-0.027	44.036	0.006	0.006	0.000	0.000	0.000	0.000
159	A	169	VAL	0	-0.015	-0.012	43.740	0.006	0.006	0.000	0.000	0.000	0.000
160	A	170	LEU	0	-0.047	-0.008	43.505	0.005	0.005	0.000	0.000	0.000	0.000
161	A	171	TRP	0	-0.070	-0.027	37.359	0.007	0.007	0.000	0.000	0.000	0.000
162	A	172	LEU	0	-0.041	-0.032	38.298	0.007	0.007	0.000	0.000	0.000	0.000
163	A	173	GLY	0	0.009	0.019	38.732	0.009	0.009	0.000	0.000	0.000	0.000
164	A	174	ASP	-1	-0.952	-0.991	40.866	0.105	0.105	0.000	0.000	0.000	0.000
165	A	175	ASP	-1	-1.018	-1.005	36.919	0.146	0.146	0.000	0.000	0.000	0.000
166	A	176	PHE	0	-0.014	0.007	34.799	0.007	0.007	0.000	0.000	0.000	0.000
167	A	177	ASP	-1	-0.811	-0.916	36.787	0.130	0.130	0.000	0.000	0.000	0.000
168	A	178	PRO	0	0.013	0.008	35.967	0.011	0.011	0.000	0.000	0.000	0.000
169	A	179	GLU	-1	-0.867	-0.919	35.422	0.142	0.142	0.000	0.000	0.000	0.000
170	A	180	TYR	0	-0.103	-0.056	29.927	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	181	PHE	0	-0.018	-0.027	24.106	0.014	0.014	0.000	0.000	0.000	0.000
172	A	182	ASP	-1	-0.753	-0.847	26.714	0.243	0.243	0.000	0.000	0.000	0.000
173	A	183	PRO	0	-0.062	-0.040	22.688	0.016	0.016	0.000	0.000	0.000	0.000
174	A	184	LYS	1	0.737	0.833	22.295	-0.221	-0.221	0.000	0.000	0.000	0.000
175	A	185	ASP	-1	-0.787	-0.864	23.548	0.265	0.265	0.000	0.000	0.000	0.000
176	A	186	VAL	0	-0.058	-0.017	19.619	0.010	0.010	0.000	0.000	0.000	0.000
177	A	187	SER	0	-0.001	0.003	19.243	0.041	0.041	0.000	0.000	0.000	0.000
178	A	188	PHE	0	-0.022	-0.012	14.694	0.015	0.015	0.000	0.000	0.000	0.000

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