FMO DATABASE

FMODB ID: 72NNK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2104755.580454
FMO2-HF: Nuclear repulsion	2029793.615742
FMO2-HF: Total energy	-74961.964712
FMO2-MP2: Total energy	-75182.939259

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.
-3.659	-0.104	0.21	-1.713	-2.052	0.003

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 : 0.014 / q_NPA : -0.004

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	0.034	-0.003	3.824	-1.641	1.251	-0.019	-1.509	-1.364	0.002
4	A	5	VAL	0	-0.018	-0.008	6.197	0.394	0.394	0.000	0.000	0.000	0.000
5	A	6	GLY	0	-0.003	0.007	7.450	0.094	0.094	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.814	0.895	2.712	-0.054	0.609	0.229	-0.204	-0.688	0.001
7	A	8	GLU	-1	-0.922	-0.953	8.769	-0.567	-0.567	0.000	0.000	0.000	0.000
8	A	9	ALA	0	-0.008	-0.008	8.889	-0.216	-0.216	0.000	0.000	0.000	0.000
9	A	10	PRO	0	0.014	0.018	8.592	0.086	0.086	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.023	0.016	11.168	0.114	0.114	0.000	0.000	0.000	0.000
11	A	12	PHE	0	0.035	0.017	14.706	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.809	0.876	17.427	0.255	0.255	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.003	0.009	21.139	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.827	-0.900	23.357	-0.141	-0.141	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.012	-0.011	26.154	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.049	-0.019	28.235	0.013	0.013	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.054	0.031	29.105	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.082	0.041	32.515	0.005	0.005	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.881	-0.922	34.643	-0.099	-0.099	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.115	-0.079	35.746	0.002	0.002	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.029	-0.020	36.109	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	PHE	0	-0.032	-0.038	32.710	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.021	0.007	31.395	0.006	0.006	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.844	-0.907	25.778	-0.209	-0.209	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.019	0.005	23.124	0.008	0.008	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.010	-0.019	21.208	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.027	0.023	15.037	0.026	0.026	0.000	0.000	0.000	0.000
28	A	29	THR	0	0.084	0.024	19.389	0.005	0.005	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.031	0.014	20.666	0.015	0.015	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.043	0.005	21.422	0.024	0.024	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.014	0.029	17.420	0.012	0.012	0.000	0.000	0.000	0.000
32	A	33	GLY	0	-0.009	-0.007	21.157	0.017	0.017	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.779	0.894	23.568	0.186	0.186	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.863	0.926	24.090	0.175	0.175	0.000	0.000	0.000	0.000
35	A	36	TYR	0	-0.020	-0.028	20.910	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.013	0.003	19.077	0.014	0.014	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.003	0.010	19.338	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.011	0.010	16.386	0.024	0.024	0.000	0.000	0.000	0.000
39	A	40	TYR	0	-0.060	-0.057	18.544	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	41	PHE	0	0.021	0.013	15.180	0.018	0.018	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.072	-0.066	19.733	0.020	0.020	0.000	0.000	0.000	0.000
42	A	43	PRO	0	0.016	0.003	21.934	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.015	-0.003	22.878	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.729	-0.832	26.297	-0.136	-0.136	0.000	0.000	0.000	0.000
45	A	46	PHE	0	-0.036	-0.022	29.412	0.005	0.005	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.021	-0.007	28.522	0.005	0.005	0.000	0.000	0.000	0.000
47	A	48	PHE	0	0.007	-0.011	29.931	0.003	0.003	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.020	0.020	26.740	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	CYS	0	-0.022	0.046	26.544	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.057	0.043	27.979	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.061	-0.046	30.377	0.002	0.002	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.728	-0.861	24.803	-0.149	-0.149	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.014	0.013	27.570	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.013	-0.015	29.353	0.002	0.002	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.042	-0.018	30.427	0.004	0.004	0.000	0.000	0.000	0.000
56	A	57	LEU	0	0.013	0.003	25.399	0.002	0.002	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.784	-0.876	29.733	-0.113	-0.113	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.906	0.952	32.363	0.082	0.082	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.006	0.017	31.121	0.005	0.005	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.020	0.004	30.117	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.892	-0.954	32.004	-0.093	-0.093	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.007	0.012	31.545	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	PHE	0	-0.009	-0.012	26.010	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	65	HIS	0	0.003	-0.002	29.041	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.901	-0.936	31.541	-0.083	-0.083	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.760	0.876	27.096	0.101	0.101	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.002	0.002	27.106	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.004	-0.010	23.956	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.945	-0.976	23.918	-0.160	-0.160	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.036	-0.011	23.746	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.002	-0.006	21.456	0.009	0.009	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.057	0.028	22.448	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	74	CYS	0	-0.054	-0.018	19.964	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	75	SER	0	0.015	-0.016	21.513	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.037	0.011	20.342	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.815	-0.863	22.707	-0.139	-0.139	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.026	0.023	26.105	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.917	0.936	28.462	0.141	0.141	0.000	0.000	0.000	0.000
79	A	80	TYR	0	0.017	-0.010	30.128	0.004	0.004	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.008	0.009	30.282	0.007	0.007	0.000	0.000	0.000	0.000
81	A	82	HIS	1	0.839	0.886	25.872	0.174	0.174	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.003	0.011	31.467	0.006	0.006	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.001	-0.001	34.883	0.006	0.006	0.000	0.000	0.000	0.000
84	A	85	TRP	0	0.022	0.012	28.879	0.005	0.005	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.847	0.930	33.248	0.117	0.117	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.900	0.956	36.153	0.084	0.084	0.000	0.000	0.000	0.000
87	A	88	THR	0	-0.036	-0.003	37.673	0.007	0.007	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.008	-0.003	38.926	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.070	0.027	37.480	0.001	0.001	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.028	-0.007	39.748	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.882	0.937	41.355	0.056	0.056	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.037	0.030	37.393	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.011	-0.003	35.681	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	95	ILE	0	0.005	0.005	31.319	0.002	0.002	0.000	0.000	0.000	0.000
95	A	96	GLY	0	-0.002	0.009	35.050	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	ASN	0	-0.009	-0.012	36.343	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	98	ILE	0	-0.018	0.002	30.727	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.954	0.948	34.396	0.092	0.092	0.000	0.000	0.000	0.000
99	A	100	HIS	0	-0.037	0.006	27.561	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	101	THR	0	0.001	0.003	27.217	0.008	0.008	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.014	0.004	26.512	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.040	-0.005	21.160	0.010	0.010	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.058	-0.036	24.544	0.009	0.009	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.723	-0.863	18.016	-0.384	-0.384	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.003	-0.006	21.379	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.022	-0.012	19.915	0.011	0.011	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.834	0.925	17.929	0.196	0.196	0.000	0.000	0.000	0.000
108	A	109	SER	0	0.000	0.001	15.527	-0.037	-0.037	0.000	0.000	0.000	0.000
109	A	110	ILE	0	0.060	0.027	14.147	-0.086	-0.086	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.022	-0.052	13.722	-0.080	-0.080	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.795	0.892	12.114	0.244	0.244	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.896	-0.939	9.883	-0.988	-0.988	0.000	0.000	0.000	0.000
113	A	114	TYR	0	-0.069	-0.054	8.865	-0.321	-0.321	0.000	0.000	0.000	0.000
114	A	115	ASN	0	-0.089	-0.033	5.977	-0.565	-0.565	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.041	0.023	9.444	0.126	0.126	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.073	-0.023	12.930	0.093	0.093	0.000	0.000	0.000	0.000
117	A	118	PHE	0	-0.001	0.002	14.326	0.010	0.010	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.846	-0.935	16.969	-0.067	-0.067	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.861	-0.921	16.993	-0.197	-0.197	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.076	-0.036	18.397	0.008	0.008	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.007	0.000	20.073	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	123	SER	0	0.049	0.033	17.172	0.004	0.004	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.012	-0.011	14.486	0.041	0.041	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.770	0.837	17.959	0.113	0.113	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.017	0.016	15.245	0.006	0.006	0.000	0.000	0.000	0.000
126	A	127	PHE	0	0.002	-0.005	17.249	0.018	0.018	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.044	0.015	13.314	-0.043	-0.043	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.020	0.004	16.030	0.036	0.036	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.008	-0.003	14.663	-0.035	-0.035	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.744	-0.863	16.550	-0.241	-0.241	0.000	0.000	0.000	0.000
131	A	132	MET	0	0.008	-0.001	18.535	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.021	-0.009	17.427	0.019	0.019	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.000	0.005	15.850	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.013	-0.005	11.769	-0.081	-0.081	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.024	-0.006	10.656	0.054	0.054	0.000	0.000	0.000	0.000
136	A	137	GLN	0	-0.007	-0.016	11.864	0.014	0.014	0.000	0.000	0.000	0.000
137	A	138	HIS	0	-0.027	-0.020	14.263	0.023	0.023	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.013	0.011	10.031	-0.050	-0.050	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.053	-0.008	13.873	0.063	0.063	0.000	0.000	0.000	0.000
140	A	141	VAL	0	0.039	0.017	12.791	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.028	-0.009	16.035	0.042	0.042	0.000	0.000	0.000	0.000
142	A	143	ASN	0	0.048	0.014	19.026	-0.029	-0.029	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.078	0.013	20.523	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.036	-0.003	23.061	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.022	-0.004	23.213	0.007	0.007	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.040	0.029	23.998	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.758	0.861	20.352	0.221	0.221	0.000	0.000	0.000	0.000
148	A	149	SER	0	0.013	0.009	24.730	0.005	0.005	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.054	0.011	25.401	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.872	-0.947	27.474	-0.084	-0.084	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.813	-0.872	22.724	-0.093	-0.093	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.017	-0.017	20.877	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.022	0.024	23.485	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.798	0.883	22.540	0.083	0.083	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.035	-0.015	19.263	0.004	0.004	0.000	0.000	0.000	0.000
156	A	157	ILE	0	0.007	-0.002	21.839	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.822	-0.900	23.231	-0.091	-0.091	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.039	-0.031	22.325	0.007	0.007	0.000	0.000	0.000	0.000
159	A	160	ILE	0	-0.005	-0.006	17.877	0.006	0.006	0.000	0.000	0.000	0.000
160	A	161	GLN	0	-0.011	-0.013	21.304	0.015	0.015	0.000	0.000	0.000	0.000
161	A	162	HIS	0	-0.085	-0.046	24.337	0.004	0.004	0.000	0.000	0.000	0.000
162	A	163	HIS	0	-0.059	-0.045	19.430	0.002	0.002	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.824	-0.887	21.174	-0.156	-0.156	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.877	0.961	23.331	0.082	0.082	0.000	0.000	0.000	0.000
165	A	166	TYR	0	-0.041	-0.034	26.687	0.005	0.005	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.012	0.029	23.861	0.006	0.006	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.861	-0.922	24.125	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.013	-0.004	20.837	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	170	CYS	0	-0.014	-0.006	22.431	0.003	0.003	0.000	0.000	0.000	0.000
170	A	171	PRO	0	-0.017	0.016	22.738	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.033	0.004	24.141	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	173	ASN	0	-0.023	-0.027	25.076	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	TRP	0	-0.034	-0.013	25.809	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	175	GLN	0	0.088	0.030	27.251	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.893	0.982	28.604	0.091	0.091	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.016	-0.006	31.791	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.861	0.918	29.634	0.032	0.032	0.000	0.000	0.000	0.000
178	A	179	VAL	0	0.016	0.009	31.652	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.065	-0.051	27.582	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	MET	0	0.020	0.015	25.923	0.007	0.007	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.957	0.998	26.236	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	PRO	0	0.001	0.010	22.450	0.007	0.007	0.000	0.000	0.000	0.000
183	A	184	SER	0	0.001	-0.016	24.392	0.004	0.004	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.901	-0.968	26.724	0.041	0.041	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.861	-0.908	28.573	0.005	0.005	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.001	-0.016	29.510	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.035	-0.014	26.378	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	189	ALA	0	-0.047	0.035	28.426	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	190	GLN	0	-0.002	-0.005	31.488	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	191	TYR	0	0.024	-0.011	28.898	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.087	-0.055	27.987	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.017	-0.020	31.867	0.003	0.003	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.055	0.012	33.879	-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)