FMO DATABASE

FMODB ID: 2JRRR

Calculation Name: 2I81-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I81

Chain ID: A

ChEMBL ID:

UniProt ID: A5K421

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptAll
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	193
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2107986.912449
FMO2-HF: Nuclear repulsion	2033024.306693
FMO2-HF: Total energy	-74962.605757
FMO2-MP2: Total energy	-75183.583693

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:PRO)

Summations of interaction energy for fragment #1(A:2: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.
0.494	2.502	0.169	-0.858	-1.318	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : -0.003

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	TYR	0	0.058	0.018	3.898	-1.866	-0.545	-0.008	-0.631	-0.682	0.001
4	A	5	VAL	0	-0.020	-0.006	6.701	0.409	0.409	0.000	0.000	0.000	0.000
5	A	6	GLY	0	-0.004	0.004	7.341	-0.101	-0.101	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.795	0.889	2.689	3.587	4.274	0.177	-0.227	-0.636	0.001
7	A	8	GLU	-1	-0.923	-0.956	8.818	-0.682	-0.682	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.003	-0.003	9.457	-0.252	-0.252	0.000	0.000	0.000	0.000
9	A	10	PRO	0	0.008	0.011	8.521	0.051	0.051	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.030	0.020	11.254	0.151	0.151	0.000	0.000	0.000	0.000
11	A	12	PHE	0	0.026	0.010	14.650	0.016	0.016	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.802	0.870	17.145	0.199	0.199	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.002	0.017	20.744	0.004	0.004	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.806	-0.885	22.837	-0.075	-0.075	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.005	-0.011	25.523	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.055	-0.027	27.735	0.007	0.007	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.046	0.037	28.939	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.096	0.054	32.121	0.007	0.007	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.866	-0.923	34.433	-0.059	-0.059	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.101	-0.071	35.287	0.005	0.005	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.028	-0.024	35.466	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	PHE	0	-0.015	-0.030	32.517	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.019	0.005	30.914	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.818	-0.879	25.369	-0.167	-0.167	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.009	-0.002	23.125	0.003	0.003	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.036	-0.033	21.248	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.018	0.025	15.483	0.019	0.019	0.000	0.000	0.000	0.000
28	A	29	THR	0	0.063	0.008	19.740	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.003	0.023	21.450	0.011	0.011	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.035	0.009	22.059	0.022	0.022	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.023	0.026	18.261	0.009	0.009	0.000	0.000	0.000	0.000
32	A	33	GLY	0	-0.007	-0.011	22.081	0.018	0.018	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.776	0.895	24.341	0.196	0.196	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.835	0.920	24.851	0.155	0.155	0.000	0.000	0.000	0.000
35	A	36	TYR	0	-0.027	-0.028	20.884	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.018	-0.013	19.401	0.020	0.020	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.007	0.010	19.216	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.008	0.011	16.081	0.022	0.022	0.000	0.000	0.000	0.000
39	A	40	TYR	0	-0.074	-0.060	18.238	0.008	0.008	0.000	0.000	0.000	0.000
40	A	41	PHE	0	0.021	0.010	15.124	0.008	0.008	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.045	-0.050	19.772	0.015	0.015	0.000	0.000	0.000	0.000
42	A	43	PRO	0	0.004	0.015	21.903	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.026	-0.001	22.882	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.707	-0.835	26.244	-0.032	-0.032	0.000	0.000	0.000	0.000
45	A	46	PHE	0	-0.058	-0.040	29.320	0.007	0.007	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.007	0.008	28.646	0.006	0.006	0.000	0.000	0.000	0.000
47	A	48	PHE	0	0.010	-0.014	30.826	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.015	0.018	27.014	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	50	CYS	0	-0.016	0.042	26.773	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.056	0.042	28.103	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.065	-0.044	30.469	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.733	-0.860	24.784	0.006	0.006	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.022	0.021	27.261	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.006	-0.016	29.063	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.043	-0.017	30.249	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	LEU	0	0.022	0.006	25.130	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.767	-0.868	29.309	-0.060	-0.060	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.876	0.937	31.976	0.023	0.023	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.035	0.031	30.523	0.002	0.002	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.015	-0.008	29.943	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.811	-0.910	31.901	-0.062	-0.062	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.033	0.028	31.953	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	64	PHE	0	-0.010	-0.021	25.413	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	65	HIS	0	-0.006	0.000	29.170	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.891	-0.923	31.793	-0.064	-0.064	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.745	0.865	27.355	0.069	0.069	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.013	-0.005	27.222	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.029	0.014	24.109	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.920	-0.964	23.715	-0.120	-0.120	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.042	-0.020	23.912	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.001	-0.003	21.206	0.010	0.010	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.065	0.025	22.108	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	74	CYS	0	-0.061	-0.030	19.690	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.003	-0.029	21.247	0.008	0.008	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.031	0.009	20.324	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.789	-0.848	22.641	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.008	0.024	26.180	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.885	0.922	28.258	0.072	0.072	0.000	0.000	0.000	0.000
79	A	80	TYR	0	0.026	0.002	29.837	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.007	0.003	29.677	0.004	0.004	0.000	0.000	0.000	0.000
81	A	82	HIS	1	0.845	0.898	25.524	0.057	0.057	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.009	0.009	31.197	0.002	0.002	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.003	-0.007	34.611	0.002	0.002	0.000	0.000	0.000	0.000
84	A	85	TRP	0	-0.002	-0.006	28.775	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.812	0.908	32.789	0.055	0.055	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.915	0.964	35.739	0.034	0.034	0.000	0.000	0.000	0.000
87	A	88	THR	0	-0.033	0.002	37.388	0.004	0.004	0.000	0.000	0.000	0.000
88	A	89	PRO	0	-0.001	-0.005	38.719	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.059	0.020	37.170	0.003	0.003	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.018	-0.008	39.622	0.003	0.003	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.880	0.937	40.967	0.002	0.002	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.044	0.038	37.151	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.010	-0.002	35.527	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.006	-0.002	31.059	0.002	0.002	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.012	0.016	34.872	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	ASN	0	-0.020	-0.012	35.903	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	98	ILE	0	-0.028	-0.002	30.562	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.843	0.894	34.374	0.052	0.052	0.000	0.000	0.000	0.000
99	A	100	HIS	0	-0.042	-0.009	27.225	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.010	0.006	26.742	0.008	0.008	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.023	-0.007	26.091	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.057	0.016	20.628	0.004	0.004	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.058	-0.047	24.087	0.015	0.015	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.677	-0.826	17.626	-0.145	-0.145	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.011	-0.003	20.961	0.015	0.015	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.032	-0.034	19.591	0.018	0.018	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.792	0.907	17.815	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	109	SER	0	0.035	0.028	15.434	0.013	0.013	0.000	0.000	0.000	0.000
109	A	110	ILE	0	0.008	0.004	13.784	-0.035	-0.035	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.014	-0.044	13.243	-0.039	-0.039	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.771	0.880	11.747	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.894	-0.940	9.268	-0.424	-0.424	0.000	0.000	0.000	0.000
113	A	114	TYR	0	-0.046	-0.053	8.393	-0.246	-0.246	0.000	0.000	0.000	0.000
114	A	115	ASN	0	-0.104	-0.044	6.024	-0.081	-0.081	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.028	0.017	9.497	0.143	0.143	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.067	-0.020	13.146	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	118	PHE	0	-0.005	0.002	14.598	0.072	0.072	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.845	-0.933	17.370	0.181	0.181	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.848	-0.905	16.571	0.095	0.095	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.041	-0.025	18.429	-0.037	-0.037	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.005	-0.009	20.173	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	123	SER	0	0.024	0.004	17.598	0.020	0.020	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.003	-0.004	14.632	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.760	0.836	18.216	-0.069	-0.069	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.022	0.015	15.358	0.011	0.011	0.000	0.000	0.000	0.000
126	A	127	PHE	0	0.002	-0.006	16.898	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.032	0.007	12.819	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.013	0.003	15.703	0.013	0.013	0.000	0.000	0.000	0.000
129	A	130	ILE	0	0.001	0.006	15.001	-0.043	-0.043	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.726	-0.857	16.616	-0.310	-0.310	0.000	0.000	0.000	0.000
131	A	132	MET	0	-0.009	-0.008	18.660	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.047	-0.029	17.347	0.029	0.029	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.010	0.012	16.240	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.008	-0.003	11.749	-0.100	-0.100	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.031	-0.009	10.744	0.102	0.102	0.000	0.000	0.000	0.000
136	A	137	GLN	0	-0.004	-0.011	11.826	-0.037	-0.037	0.000	0.000	0.000	0.000
137	A	138	HIS	0	-0.025	-0.019	14.492	0.034	0.034	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.010	0.009	9.748	-0.047	-0.047	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.041	-0.002	13.634	0.053	0.053	0.000	0.000	0.000	0.000
140	A	141	VAL	0	0.025	-0.001	12.657	-0.029	-0.029	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.027	-0.004	15.838	0.045	0.045	0.000	0.000	0.000	0.000
142	A	143	ASN	0	0.047	0.017	19.113	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.077	0.022	20.552	-0.023	-0.023	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.032	-0.002	23.333	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.034	-0.013	23.029	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.050	0.034	23.796	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.758	0.863	20.681	0.034	0.034	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.045	-0.028	24.792	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.061	0.021	24.982	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.820	-0.909	26.749	-0.026	-0.026	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.799	-0.859	22.207	-0.029	-0.029	0.000	0.000	0.000	0.000
152	A	153	ILE	0	0.009	-0.005	20.612	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.005	0.011	23.244	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.780	0.859	22.453	0.025	0.025	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.023	-0.011	19.290	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	157	ILE	0	0.007	0.004	22.058	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.818	-0.899	23.446	-0.078	-0.078	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.007	-0.027	22.612	0.001	0.001	0.000	0.000	0.000	0.000
159	A	160	ILE	0	-0.009	-0.006	18.158	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	161	GLN	0	-0.011	-0.014	21.535	0.010	0.010	0.000	0.000	0.000	0.000
161	A	162	HIS	0	-0.074	-0.041	24.742	0.003	0.003	0.000	0.000	0.000	0.000
162	A	163	HIS	0	-0.065	-0.043	19.416	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.817	-0.898	21.418	-0.190	-0.190	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.858	0.951	23.520	0.098	0.098	0.000	0.000	0.000	0.000
165	A	166	TYR	0	-0.016	-0.015	26.382	0.006	0.006	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.004	0.023	23.568	0.005	0.005	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.847	-0.922	23.729	-0.056	-0.056	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.013	0.013	21.407	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	170	CYS	0	-0.017	0.011	22.979	0.008	0.008	0.000	0.000	0.000	0.000
170	A	171	PRO	0	-0.012	0.018	23.083	0.002	0.002	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.045	0.006	24.508	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	173	ASN	0	-0.005	-0.013	25.299	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	174	TRP	0	0.005	0.014	26.115	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	GLN	0	0.062	0.020	27.386	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.875	0.959	28.438	0.081	0.081	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.001	-0.004	31.600	0.003	0.003	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.812	0.903	29.864	0.014	0.014	0.000	0.000	0.000	0.000
178	A	179	VAL	0	0.025	0.024	31.832	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.058	-0.058	27.619	0.003	0.003	0.000	0.000	0.000	0.000
180	A	181	MET	0	-0.009	0.004	25.892	0.007	0.007	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.917	0.966	26.222	0.033	0.033	0.000	0.000	0.000	0.000
182	A	183	PRO	0	-0.007	0.003	22.781	0.009	0.009	0.000	0.000	0.000	0.000
183	A	184	SER	0	-0.025	-0.023	24.592	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.899	-0.953	26.849	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.809	-0.896	28.852	-0.031	-0.031	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.012	-0.007	29.806	0.002	0.002	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.060	-0.003	26.162	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	ALA	0	-0.009	0.000	28.472	0.004	0.004	0.000	0.000	0.000	0.000
189	A	190	GLN	0	-0.022	0.011	31.832	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	TYR	0	0.005	-0.009	28.924	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.043	-0.026	28.574	0.003	0.003	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.048	-0.019	32.283	0.005	0.005	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.075	-0.019	34.214	-0.001	-0.001	0.000	0.000	0.000	0.000

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