FMO DATABASE

FMODB ID: K9N93

Calculation Name: 1KAC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1KAC

Chain ID: A

ChEMBL ID:

UniProt ID: P78310

Base Structure: X-ray

Registration Date: 2023-09-20

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	185
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1898055.214839
FMO2-HF: Nuclear repulsion	1827605.578872
FMO2-HF: Total energy	-70449.635967
FMO2-MP2: Total energy	-70653.73176

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:403:THR)

Summations of interaction energy for fragment #1(A:403: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.
-21.248	-16.353	10.442	-7.358	-7.979	-0.032

Interaction energy analysis for fragmet #1(A:403: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 : -0.004

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	405	TYR	0	-0.008	-0.006	2.311	-6.050	-0.820	1.781	-2.953	-4.058	0.018
4	A	406	ASP	-1	-0.778	-0.865	1.863	-18.980	-20.110	8.457	-4.138	-3.189	-0.050
5	A	407	PRO	0	-0.025	-0.021	2.730	1.044	1.839	0.204	-0.267	-0.732	0.000
6	A	408	LEU	0	-0.004	-0.004	5.665	0.814	0.814	0.000	0.000	0.000	0.000
7	A	409	THR	0	-0.018	-0.037	7.996	0.442	0.442	0.000	0.000	0.000	0.000
8	A	410	LEU	0	-0.052	-0.004	9.042	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	411	TRP	0	-0.016	-0.021	11.349	-0.037	-0.037	0.000	0.000	0.000	0.000
10	A	412	THR	0	0.044	0.036	13.999	0.040	0.040	0.000	0.000	0.000	0.000
11	A	413	THR	0	-0.073	-0.029	13.824	0.050	0.050	0.000	0.000	0.000	0.000
12	A	414	PRO	0	-0.028	-0.023	14.987	0.027	0.027	0.000	0.000	0.000	0.000
13	A	415	ASP	-1	-0.921	-0.968	17.741	-0.378	-0.378	0.000	0.000	0.000	0.000
14	A	416	PRO	0	-0.002	0.034	19.488	0.028	0.028	0.000	0.000	0.000	0.000
15	A	417	PRO	0	0.029	0.003	20.976	0.009	0.009	0.000	0.000	0.000	0.000
16	A	418	PRO	0	-0.010	-0.019	24.173	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	419	ASN	0	0.015	0.012	21.103	0.021	0.021	0.000	0.000	0.000	0.000
18	A	420	CYS	0	0.000	0.006	24.699	0.008	0.008	0.000	0.000	0.000	0.000
19	A	421	SER	0	0.008	-0.010	27.285	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	422	LEU	0	-0.065	-0.027	28.769	0.007	0.007	0.000	0.000	0.000	0.000
21	A	423	ILE	0	-0.037	-0.017	32.291	0.007	0.007	0.000	0.000	0.000	0.000
22	A	424	GLN	0	-0.027	-0.027	34.828	0.007	0.007	0.000	0.000	0.000	0.000
23	A	425	GLU	-1	-0.853	-0.914	32.232	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	426	LEU	0	-0.049	-0.028	27.185	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	427	ASP	-1	-0.751	-0.871	30.277	-0.088	-0.088	0.000	0.000	0.000	0.000
26	A	428	ALA	0	0.020	-0.002	29.241	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	429	LYS	1	0.878	0.947	24.626	0.224	0.224	0.000	0.000	0.000	0.000
28	A	430	LEU	0	0.020	0.007	22.386	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	431	THR	0	0.001	0.006	19.519	0.001	0.001	0.000	0.000	0.000	0.000
30	A	432	LEU	0	0.003	-0.014	18.200	0.011	0.011	0.000	0.000	0.000	0.000
31	A	433	CYS	0	-0.017	-0.010	14.626	-0.075	-0.075	0.000	0.000	0.000	0.000
32	A	434	LEU	0	-0.010	0.000	14.629	0.049	0.049	0.000	0.000	0.000	0.000
33	A	435	THR	0	0.011	0.002	12.554	-0.083	-0.083	0.000	0.000	0.000	0.000
34	A	436	LYS	1	0.831	0.902	11.536	0.353	0.353	0.000	0.000	0.000	0.000
35	A	437	ASN	0	-0.013	-0.002	12.357	-0.123	-0.123	0.000	0.000	0.000	0.000
36	A	438	GLY	0	0.052	0.028	14.162	0.066	0.066	0.000	0.000	0.000	0.000
37	A	439	SER	0	-0.002	-0.006	16.045	0.006	0.006	0.000	0.000	0.000	0.000
38	A	440	ILE	0	0.006	0.016	18.202	0.034	0.034	0.000	0.000	0.000	0.000
39	A	441	VAL	0	-0.003	0.024	15.591	-0.052	-0.052	0.000	0.000	0.000	0.000
40	A	442	ASN	0	-0.034	-0.016	16.307	0.098	0.098	0.000	0.000	0.000	0.000
41	A	443	GLY	0	0.027	0.001	17.402	-0.058	-0.058	0.000	0.000	0.000	0.000
42	A	444	ILE	0	-0.026	-0.024	19.333	0.027	0.027	0.000	0.000	0.000	0.000
43	A	445	VAL	0	-0.006	-0.005	20.394	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	446	SER	0	-0.017	0.004	22.927	0.005	0.005	0.000	0.000	0.000	0.000
45	A	447	LEU	0	0.017	0.013	24.822	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	448	VAL	0	0.002	0.004	27.526	0.005	0.005	0.000	0.000	0.000	0.000
47	A	449	GLY	0	0.018	0.008	29.802	0.003	0.003	0.000	0.000	0.000	0.000
48	A	450	VAL	0	-0.050	-0.039	29.774	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	451	LYS	1	0.863	0.930	32.865	0.071	0.071	0.000	0.000	0.000	0.000
50	A	452	GLY	0	0.039	0.019	35.518	0.001	0.001	0.000	0.000	0.000	0.000
51	A	453	ASN	0	0.047	0.001	38.484	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	454	LEU	0	0.006	0.031	32.640	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	455	LEU	0	-0.016	0.016	35.401	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	456	ASN	0	-0.075	-0.034	37.691	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	457	ILE	0	0.016	0.015	37.739	0.005	0.005	0.000	0.000	0.000	0.000
56	A	458	GLN	0	0.013	-0.006	40.802	0.001	0.001	0.000	0.000	0.000	0.000
57	A	459	SER	0	0.030	0.001	43.691	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	460	THR	0	0.014	0.003	45.935	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	461	THR	0	-0.037	0.002	39.107	0.002	0.002	0.000	0.000	0.000	0.000
60	A	462	THR	0	0.023	0.006	41.489	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	463	THR	0	-0.018	-0.025	35.728	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	464	VAL	0	0.022	0.035	32.397	0.006	0.006	0.000	0.000	0.000	0.000
63	A	465	GLY	0	0.021	-0.014	31.278	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	466	VAL	0	-0.017	0.007	26.355	0.006	0.006	0.000	0.000	0.000	0.000
65	A	467	HIS	0	-0.002	-0.024	26.932	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	468	LEU	0	-0.009	0.010	20.413	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	469	VAL	0	0.033	0.008	23.727	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	470	PHE	0	-0.003	-0.013	17.586	0.003	0.003	0.000	0.000	0.000	0.000
69	A	471	ASP	-1	-0.737	-0.871	20.043	0.186	0.186	0.000	0.000	0.000	0.000
70	A	472	GLU	-1	-0.856	-0.948	21.373	0.143	0.143	0.000	0.000	0.000	0.000
71	A	473	GLN	0	-0.086	-0.047	17.395	0.056	0.056	0.000	0.000	0.000	0.000
72	A	474	GLY	0	-0.017	-0.018	16.666	0.016	0.016	0.000	0.000	0.000	0.000
73	A	475	ARG	1	0.847	0.921	15.215	-0.316	-0.316	0.000	0.000	0.000	0.000
74	A	476	LEU	0	-0.019	-0.005	17.266	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	477	ILE	0	0.021	0.015	19.305	0.032	0.032	0.000	0.000	0.000	0.000
76	A	478	THR	0	0.004	0.010	20.954	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	479	SER	0	0.039	0.012	23.719	0.009	0.009	0.000	0.000	0.000	0.000
78	A	480	THR	0	-0.007	0.038	27.441	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	481	PRO	0	-0.008	-0.027	28.988	0.010	0.010	0.000	0.000	0.000	0.000
80	A	482	THR	0	-0.052	-0.049	22.975	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	483	ALA	0	-0.001	-0.002	25.542	0.004	0.004	0.000	0.000	0.000	0.000
82	A	484	LEU	0	-0.032	-0.013	19.458	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	485	VAL	0	0.005	0.004	23.554	0.019	0.019	0.000	0.000	0.000	0.000
84	A	486	PRO	0	0.008	-0.016	22.592	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	487	GLN	0	0.012	0.007	21.289	0.021	0.021	0.000	0.000	0.000	0.000
86	A	488	ALA	0	-0.047	-0.011	20.375	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	489	SER	0	0.000	0.000	15.253	0.044	0.044	0.000	0.000	0.000	0.000
88	A	490	TRP	0	0.025	-0.005	14.889	-0.069	-0.069	0.000	0.000	0.000	0.000
89	A	491	GLY	0	0.029	0.017	11.394	0.127	0.127	0.000	0.000	0.000	0.000
90	A	492	TYR	0	0.009	-0.013	5.928	0.006	0.006	0.000	0.000	0.000	0.000
91	A	493	ARG	1	0.920	0.985	7.598	1.586	1.586	0.000	0.000	0.000	0.000
92	A	494	GLN	0	0.071	0.033	6.122	-0.478	-0.478	0.000	0.000	0.000	0.000
93	A	495	GLY	0	0.017	0.022	7.596	0.399	0.399	0.000	0.000	0.000	0.000
94	A	496	GLN	0	0.033	0.000	10.440	-0.131	-0.131	0.000	0.000	0.000	0.000
95	A	497	SER	0	0.053	0.014	11.787	0.154	0.154	0.000	0.000	0.000	0.000
96	A	498	VAL	0	0.005	0.005	10.232	-0.218	-0.218	0.000	0.000	0.000	0.000
97	A	499	SER	0	-0.041	-0.018	6.597	0.341	0.341	0.000	0.000	0.000	0.000
98	A	500	THR	0	0.020	0.001	8.602	-0.045	-0.045	0.000	0.000	0.000	0.000
99	A	501	ASN	0	-0.060	-0.016	6.689	-0.224	-0.224	0.000	0.000	0.000	0.000
100	A	502	THR	0	0.027	0.021	9.316	-0.257	-0.257	0.000	0.000	0.000	0.000
101	A	503	VAL	0	-0.010	-0.021	10.070	0.205	0.205	0.000	0.000	0.000	0.000
102	A	504	THR	0	0.001	-0.003	9.687	-0.082	-0.082	0.000	0.000	0.000	0.000
103	A	505	ASN	0	0.030	0.033	8.699	0.057	0.057	0.000	0.000	0.000	0.000
104	A	506	GLY	0	0.110	0.048	12.033	-0.136	-0.136	0.000	0.000	0.000	0.000
105	A	507	LEU	0	0.033	0.029	14.342	-0.084	-0.084	0.000	0.000	0.000	0.000
106	A	508	GLY	0	-0.049	-0.029	13.871	-0.029	-0.029	0.000	0.000	0.000	0.000
107	A	509	PHE	0	0.002	-0.010	9.988	-0.049	-0.049	0.000	0.000	0.000	0.000
108	A	510	MET	0	-0.042	0.036	15.867	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	511	PRO	0	0.031	0.021	19.385	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	512	ASN	0	0.008	-0.004	22.484	0.033	0.033	0.000	0.000	0.000	0.000
111	A	513	VAL	0	0.020	0.002	23.878	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	514	SER	0	-0.021	0.003	26.672	0.007	0.007	0.000	0.000	0.000	0.000
113	A	515	ALA	0	-0.090	-0.046	26.769	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	516	TYR	0	0.005	-0.001	24.477	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	517	PRO	0	0.043	0.025	28.951	0.005	0.005	0.000	0.000	0.000	0.000
116	A	518	ARG	1	0.924	0.960	25.813	-0.038	-0.038	0.000	0.000	0.000	0.000
117	A	519	PRO	0	-0.015	0.002	31.472	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	520	ASN	0	0.028	-0.006	33.467	0.003	0.003	0.000	0.000	0.000	0.000
119	A	521	ALA	0	0.044	0.060	32.841	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	522	SER	0	-0.004	-0.010	33.807	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	523	GLU	-1	-0.937	-0.961	35.058	-0.042	-0.042	0.000	0.000	0.000	0.000
122	A	524	ALA	0	-0.001	-0.002	34.700	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	525	LYS	1	0.927	0.972	30.595	0.046	0.046	0.000	0.000	0.000	0.000
124	A	526	SER	0	-0.064	-0.031	30.210	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	527	GLN	0	-0.008	-0.010	30.288	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	528	MET	0	0.006	0.043	26.115	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	529	VAL	0	-0.041	-0.036	30.285	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	530	SER	0	-0.004	0.010	30.934	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	531	LEU	0	0.006	0.001	33.259	0.006	0.006	0.000	0.000	0.000	0.000
130	A	532	THR	0	-0.002	-0.015	31.096	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	533	TYR	0	0.043	0.025	33.732	0.009	0.009	0.000	0.000	0.000	0.000
132	A	534	LEU	0	0.059	0.045	34.205	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	535	GLN	0	-0.025	-0.032	34.535	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	536	GLY	0	-0.038	-0.007	33.556	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	537	ASP	-1	-0.816	-0.875	34.206	-0.127	-0.127	0.000	0.000	0.000	0.000
136	A	538	THR	0	0.036	-0.002	37.591	0.003	0.003	0.000	0.000	0.000	0.000
137	A	539	SER	0	-0.106	-0.071	39.322	0.007	0.007	0.000	0.000	0.000	0.000
138	A	540	LYS	1	0.810	0.904	39.411	0.123	0.123	0.000	0.000	0.000	0.000
139	A	541	PRO	0	-0.003	0.009	38.481	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	542	ILE	0	-0.013	0.008	33.889	0.007	0.007	0.000	0.000	0.000	0.000
141	A	543	THR	0	-0.014	-0.005	35.571	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	544	MET	0	0.003	0.010	27.157	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	545	LYS	1	0.857	0.926	31.922	0.081	0.081	0.000	0.000	0.000	0.000
144	A	546	VAL	0	0.009	0.005	25.364	0.001	0.001	0.000	0.000	0.000	0.000
145	A	547	ALA	0	-0.025	-0.011	28.761	0.005	0.005	0.000	0.000	0.000	0.000
146	A	548	PHE	0	-0.013	-0.023	24.906	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	549	ASN	0	-0.011	-0.042	25.124	0.011	0.011	0.000	0.000	0.000	0.000
148	A	550	GLY	0	0.063	0.019	27.826	0.009	0.009	0.000	0.000	0.000	0.000
149	A	551	ILE	0	-0.033	-0.005	28.264	0.006	0.006	0.000	0.000	0.000	0.000
150	A	552	THR	0	-0.097	-0.032	26.880	0.006	0.006	0.000	0.000	0.000	0.000
151	A	553	SER	0	0.037	0.021	27.888	0.002	0.002	0.000	0.000	0.000	0.000
152	A	554	LEU	0	0.039	-0.001	28.974	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	555	ASN	0	-0.075	-0.019	26.165	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	556	GLY	0	0.038	0.033	24.520	0.011	0.011	0.000	0.000	0.000	0.000
155	A	557	TYR	0	-0.025	-0.019	21.988	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	558	SER	0	0.022	0.002	23.964	0.002	0.002	0.000	0.000	0.000	0.000
157	A	559	LEU	0	0.007	0.031	20.387	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	560	THR	0	-0.009	0.007	24.763	0.011	0.011	0.000	0.000	0.000	0.000
159	A	561	PHE	0	0.022	0.016	22.639	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	562	MET	0	0.002	0.017	28.683	0.008	0.008	0.000	0.000	0.000	0.000
161	A	563	TRP	0	0.048	0.015	26.789	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	564	SER	0	-0.005	-0.024	33.779	0.009	0.009	0.000	0.000	0.000	0.000
163	A	565	GLY	0	0.003	-0.002	37.481	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	566	LEU	0	-0.015	-0.010	36.305	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	567	SER	0	0.024	0.005	40.521	0.002	0.002	0.000	0.000	0.000	0.000
166	A	568	ASN	0	-0.054	-0.009	44.049	0.004	0.004	0.000	0.000	0.000	0.000
167	A	569	TYR	0	-0.028	-0.024	40.370	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	570	ILE	0	0.015	0.007	42.693	0.001	0.001	0.000	0.000	0.000	0.000
169	A	571	ASN	0	0.002	-0.004	43.883	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	572	GLN	0	0.007	0.015	39.790	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	573	PRO	0	0.040	0.035	35.810	0.004	0.004	0.000	0.000	0.000	0.000
172	A	574	PHE	0	-0.016	-0.033	31.028	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	575	SER	0	0.034	0.004	31.747	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	576	THR	0	0.001	0.017	28.315	0.007	0.007	0.000	0.000	0.000	0.000
175	A	577	PRO	0	0.047	0.027	29.320	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	578	SER	0	-0.004	-0.004	23.843	0.008	0.008	0.000	0.000	0.000	0.000
177	A	579	CYS	0	-0.052	-0.030	25.543	0.010	0.010	0.000	0.000	0.000	0.000
178	A	580	SER	0	0.028	0.021	23.594	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	581	PHE	0	-0.036	-0.029	21.146	0.031	0.031	0.000	0.000	0.000	0.000
180	A	582	SER	0	0.024	0.002	21.716	-0.031	-0.031	0.000	0.000	0.000	0.000
181	A	583	TYR	0	-0.038	-0.035	18.591	0.018	0.018	0.000	0.000	0.000	0.000
182	A	584	ILE	0	0.045	0.015	21.015	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	585	THR	0	0.005	-0.009	16.819	0.004	0.004	0.000	0.000	0.000	0.000
184	A	586	GLN	0	0.017	0.005	19.852	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	587	GLU	-1	-0.948	-0.963	16.653	0.138	0.138	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:403:THR)