FMO DATABASE

FMODB ID: R5LN8

Calculation Name: 2Y2C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Y2C

Chain ID: A

ChEMBL ID:

UniProt ID: P82974

Base Structure: X-ray

Registration Date: 2023-03-14

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	179
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1938633.75738
FMO2-HF: Nuclear repulsion	1868877.858752
FMO2-HF: Total energy	-69755.898628
FMO2-MP2: Total energy	-69960.604095

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:LEU)

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

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.
-11.897	-19.993	23.753	-5.413	-10.244	0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / 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	4	ASP	-1	-0.806	-0.882	3.790	-2.249	-0.354	-0.021	-0.820	-1.055	0.001
4	A	5	GLU	-1	-0.934	-0.964	6.239	0.863	0.863	0.000	0.000	0.000	0.000
5	A	6	GLY	0	0.031	0.029	8.521	0.050	0.050	0.000	0.000	0.000	0.000
6	A	7	TRP	0	-0.029	-0.025	7.241	0.079	0.079	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.005	-0.014	2.592	-0.905	0.886	0.724	-0.986	-1.530	0.004
8	A	9	ALA	0	-0.001	-0.020	1.805	-1.648	-12.682	20.391	-5.123	-4.234	0.007
9	A	10	GLU	-1	-0.955	-0.984	2.728	-4.767	-5.658	0.269	2.138	-1.516	0.002
10	A	11	ALA	0	-0.049	0.000	4.680	-0.939	-0.882	-0.001	-0.008	-0.047	0.000
11	A	12	ARG	1	0.774	0.856	7.310	-0.718	-0.718	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.817	0.903	6.083	-1.889	-1.889	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.014	-0.007	11.941	-0.176	-0.176	0.000	0.000	0.000	0.000
14	A	15	PRO	0	-0.015	-0.015	14.392	0.005	0.005	0.000	0.000	0.000	0.000
15	A	16	SER	0	0.006	-0.010	16.142	-0.094	-0.094	0.000	0.000	0.000	0.000
16	A	17	PRO	0	-0.010	-0.013	18.952	0.010	0.010	0.000	0.000	0.000	0.000
17	A	18	HIS	0	-0.063	-0.037	21.279	-0.051	-0.051	0.000	0.000	0.000	0.000
18	A	19	TYR	0	0.022	0.015	17.308	0.042	0.042	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.793	-0.851	20.631	0.252	0.252	0.000	0.000	0.000	0.000
20	A	21	CYS	0	0.009	-0.007	19.998	0.042	0.042	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.802	0.905	14.187	-0.479	-0.479	0.000	0.000	0.000	0.000
22	A	23	PRO	0	-0.031	-0.019	20.591	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.929	-0.971	22.736	0.140	0.140	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.947	-0.954	19.985	0.171	0.171	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.837	-0.867	19.268	0.177	0.177	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.003	-0.012	15.100	0.044	0.044	0.000	0.000	0.000	0.000
27	A	28	PRO	0	0.001	0.008	12.915	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	29	SER	0	-0.021	-0.024	14.867	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.042	-0.012	16.648	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.003	0.023	11.760	0.050	0.050	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.017	-0.024	15.122	-0.059	-0.059	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.000	-0.006	15.265	0.057	0.057	0.000	0.000	0.000	0.000
33	A	34	HIS	1	0.829	0.917	17.391	-0.398	-0.398	0.000	0.000	0.000	0.000
34	A	35	ASN	0	-0.095	-0.044	18.730	0.017	0.017	0.000	0.000	0.000	0.000
35	A	36	ILE	0	0.057	0.030	20.199	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	37	SER	0	0.007	-0.008	22.423	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.060	0.012	24.743	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.042	-0.006	26.711	0.009	0.009	0.000	0.000	0.000	0.000
39	A	40	PRO	0	0.017	0.010	28.787	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.024	-0.011	28.164	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.952	-0.964	28.330	0.132	0.132	0.000	0.000	0.000	0.000
42	A	43	PHE	0	-0.013	-0.030	23.289	0.018	0.018	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.004	-0.001	22.395	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.001	0.016	23.298	0.003	0.003	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.028	0.009	22.418	0.030	0.030	0.000	0.000	0.000	0.000
46	A	47	TRP	0	0.028	-0.005	23.280	0.021	0.021	0.000	0.000	0.000	0.000
47	A	48	ILE	0	0.047	0.033	19.721	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.765	-0.857	18.201	0.524	0.524	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.018	0.028	20.523	0.007	0.007	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.011	-0.002	23.858	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	52	PHE	0	-0.024	-0.011	18.558	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.038	-0.017	19.780	0.018	0.018	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.001	0.006	22.213	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.072	-0.040	24.535	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	56	ILE	0	-0.051	-0.012	27.083	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.772	-0.895	28.509	0.135	0.135	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.025	-0.019	31.960	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.074	-0.059	34.292	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.022	0.010	32.176	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	61	HIS	0	0.044	0.013	32.896	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	PRO	0	0.005	0.003	34.777	0.003	0.003	0.000	0.000	0.000	0.000
62	A	63	TYR	0	-0.011	-0.011	29.733	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	64	PHE	0	0.027	-0.005	29.285	0.008	0.008	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.037	0.027	32.789	0.006	0.006	0.000	0.000	0.000	0.000
65	A	66	GLY	0	-0.026	-0.010	35.507	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.015	-0.016	28.484	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.017	0.019	30.525	0.013	0.013	0.000	0.000	0.000	0.000
68	A	69	HIS	0	-0.069	-0.025	31.648	0.005	0.005	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.050	-0.018	27.538	0.001	0.001	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.924	0.970	26.957	-0.223	-0.223	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.015	-0.005	23.585	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.003	-0.017	18.907	0.008	0.008	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.030	0.019	16.517	-0.034	-0.034	0.000	0.000	0.000	0.000
74	A	75	HIS	0	0.018	0.007	11.749	0.008	0.008	0.000	0.000	0.000	0.000
75	A	76	CYS	0	-0.049	-0.030	9.883	0.301	0.301	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.035	0.038	12.590	-0.158	-0.158	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.034	-0.006	10.568	0.102	0.102	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.852	0.900	13.861	-0.436	-0.436	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.843	0.901	16.203	-0.204	-0.204	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.871	-0.928	16.435	0.254	0.254	0.000	0.000	0.000	0.000
81	A	82	GLY	0	-0.017	-0.014	13.691	-0.044	-0.044	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.792	-0.863	11.914	0.592	0.592	0.000	0.000	0.000	0.000
83	A	84	ILE	0	-0.006	0.000	7.694	0.005	0.005	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.008	0.018	10.130	0.148	0.148	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.001	-0.021	7.945	0.688	0.688	0.000	0.000	0.000	0.000
86	A	87	TYR	0	-0.008	-0.042	11.376	-0.064	-0.064	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.030	-0.010	13.350	-0.100	-0.100	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.022	0.039	11.069	0.184	0.184	0.000	0.000	0.000	0.000
89	A	90	PHE	0	0.021	-0.024	5.846	-0.304	-0.304	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.798	-0.880	11.135	0.447	0.447	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.826	0.908	13.683	-0.600	-0.600	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.772	0.847	15.897	-0.216	-0.216	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.024	0.022	16.365	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	95	TRP	0	-0.102	-0.067	18.401	-0.047	-0.047	0.000	0.000	0.000	0.000
95	A	96	HIS	0	0.124	0.067	18.192	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.003	0.005	21.266	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.022	0.010	23.120	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.002	0.002	26.581	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	SER	0	0.000	-0.006	25.763	0.005	0.005	0.000	0.000	0.000	0.000
100	A	101	SER	0	0.006	-0.007	27.695	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	102	TYR	0	0.035	-0.005	21.498	0.006	0.006	0.000	0.000	0.000	0.000
102	A	103	GLN	0	-0.035	-0.016	23.747	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.017	0.017	27.795	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.794	0.872	22.931	-0.174	-0.174	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.912	-0.972	27.057	0.132	0.132	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.938	0.960	26.367	-0.140	-0.140	0.000	0.000	0.000	0.000
107	A	108	CYS	0	0.079	0.044	22.088	0.006	0.006	0.000	0.000	0.000	0.000
108	A	109	ASN	0	0.007	0.043	20.428	0.036	0.036	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.829	-0.907	19.689	0.253	0.253	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.021	0.028	18.850	0.019	0.019	0.000	0.000	0.000	0.000
111	A	112	SER	0	-0.040	-0.054	16.917	0.009	0.009	0.000	0.000	0.000	0.000
112	A	113	ILE	0	0.011	0.000	10.417	0.033	0.033	0.000	0.000	0.000	0.000
113	A	114	GLY	0	-0.008	0.010	14.351	-0.055	-0.055	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.018	-0.022	10.506	0.110	0.110	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.853	-0.952	14.169	0.291	0.291	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.012	-0.004	14.317	0.051	0.051	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.732	-0.844	17.230	0.255	0.255	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.007	-0.003	19.789	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	120	THR	0	0.000	0.004	22.576	0.003	0.003	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.729	-0.851	24.799	0.162	0.162	0.000	0.000	0.000	0.000
121	A	122	THR	0	-0.042	-0.032	26.731	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.034	0.007	25.514	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.018	0.013	23.666	0.010	0.010	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.004	-0.005	18.673	0.015	0.015	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.024	-0.029	17.961	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.797	-0.893	17.307	0.037	0.037	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.007	0.006	14.135	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	129	GLN	0	-0.007	-0.020	12.933	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	130	TYR	0	0.015	0.014	13.037	0.054	0.054	0.000	0.000	0.000	0.000
130	A	131	GLN	0	-0.002	-0.001	10.729	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	132	GLN	0	-0.002	-0.003	8.557	-0.160	-0.160	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.024	0.011	8.081	0.185	0.185	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.003	0.017	8.998	0.119	0.119	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.002	0.017	4.483	-0.074	0.001	-0.001	-0.005	-0.068	0.000
135	A	136	VAL	0	0.008	-0.002	4.256	0.125	0.406	0.000	-0.037	-0.244	0.000
136	A	137	THR	0	-0.007	-0.028	5.593	0.140	0.140	0.000	0.000	0.000	0.000
137	A	138	ASN	0	0.004	-0.003	5.430	0.005	0.005	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.010	0.018	2.330	-0.382	-0.692	2.383	-0.603	-1.470	0.000
139	A	140	LEU	0	-0.014	-0.012	3.728	-0.518	-0.478	0.009	0.031	-0.080	0.000
140	A	141	ILE	0	-0.023	-0.001	7.277	-0.182	-0.182	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.034	-0.019	5.594	-0.153	-0.153	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.849	0.933	7.547	-0.196	-0.196	0.000	0.000	0.000	0.000
143	A	144	TYR	0	-0.029	-0.023	9.128	-0.055	-0.055	0.000	0.000	0.000	0.000
144	A	145	PRO	0	0.073	0.039	11.830	0.044	0.044	0.000	0.000	0.000	0.000
145	A	146	ALA	0	-0.010	-0.006	12.981	0.002	0.002	0.000	0.000	0.000	0.000
146	A	147	ILE	0	0.038	0.014	11.302	0.002	0.002	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.004	0.006	13.093	0.006	0.006	0.000	0.000	0.000	0.000
148	A	149	ASN	0	-0.070	-0.031	14.310	-0.026	-0.026	0.000	0.000	0.000	0.000
149	A	150	ASN	0	-0.067	-0.016	16.707	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	151	MET	0	0.020	0.017	14.179	0.053	0.053	0.000	0.000	0.000	0.000
151	A	152	THR	0	-0.026	-0.013	17.309	-0.038	-0.038	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.084	0.044	19.044	0.035	0.035	0.000	0.000	0.000	0.000
153	A	154	HIS	0	0.000	-0.020	21.348	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	155	CYS	0	-0.069	-0.039	22.928	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.034	-0.015	23.723	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	157	ILE	0	-0.028	0.000	22.179	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.025	-0.017	26.073	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	PRO	0	0.054	0.041	28.376	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.929	-0.974	30.535	0.100	0.100	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.818	0.913	27.212	-0.180	-0.180	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.805	0.907	25.476	-0.212	-0.212	0.000	0.000	0.000	0.000
162	A	163	THR	0	0.004	-0.026	28.070	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.796	-0.873	22.899	0.235	0.235	0.000	0.000	0.000	0.000
164	A	165	PRO	0	-0.041	-0.025	20.051	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.107	0.057	22.510	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	167	PRO	0	-0.034	-0.038	24.570	0.002	0.002	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.034	0.004	24.433	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	169	PHE	0	-0.041	-0.017	16.148	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.818	-0.911	20.506	0.050	0.050	0.000	0.000	0.000	0.000
170	A	171	TRP	0	0.049	-0.004	17.178	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.027	0.001	18.773	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.837	0.903	16.858	-0.045	-0.045	0.000	0.000	0.000	0.000
173	A	174	PHE	0	-0.007	-0.015	11.557	-0.021	-0.021	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.943	0.958	14.083	-0.113	-0.113	0.000	0.000	0.000	0.000
175	A	176	ALA	0	-0.027	0.005	15.283	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.041	-0.016	11.407	-0.033	-0.033	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.021	-0.015	10.524	-0.031	-0.031	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.062	-0.026	10.156	-0.030	-0.030	0.000	0.000	0.000	0.000
179	A	180	PRO	0	-0.011	0.009	9.170	-0.013	-0.013	0.000	0.000	0.000	0.000

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