FMO DATABASE

FMODB ID: QYQYY

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	OptH
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	-1899074.796648
FMO2-HF: Nuclear repulsion	1828625.999742
FMO2-HF: Total energy	-70448.796907
FMO2-MP2: Total energy	-70653.06431

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.
-18.334	-10.825	6.489	-6.206	-7.791	-0.026

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 : 0.005

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	0.000	-0.003	2.391	-6.262	-0.407	1.221	-2.993	-4.082	0.015
4	A	406	ASP	-1	-0.805	-0.904	2.139	-16.067	-15.146	5.055	-2.974	-3.002	-0.041
5	A	407	PRO	0	-0.027	-0.021	2.743	1.023	1.756	0.213	-0.239	-0.707	0.000
6	A	408	LEU	0	0.007	0.008	5.687	0.885	0.885	0.000	0.000	0.000	0.000
7	A	409	THR	0	-0.005	-0.016	8.072	0.469	0.469	0.000	0.000	0.000	0.000
8	A	410	LEU	0	-0.053	-0.007	9.083	-0.076	-0.076	0.000	0.000	0.000	0.000
9	A	411	TRP	0	-0.033	-0.020	11.475	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	412	THR	0	0.044	0.037	14.038	0.032	0.032	0.000	0.000	0.000	0.000
11	A	413	THR	0	-0.092	-0.039	14.118	0.056	0.056	0.000	0.000	0.000	0.000
12	A	414	PRO	0	-0.024	-0.039	15.271	0.041	0.041	0.000	0.000	0.000	0.000
13	A	415	ASP	-1	-0.916	-0.959	17.936	-0.410	-0.410	0.000	0.000	0.000	0.000
14	A	416	PRO	0	-0.029	0.018	19.374	0.032	0.032	0.000	0.000	0.000	0.000
15	A	417	PRO	0	0.021	-0.007	20.988	0.016	0.016	0.000	0.000	0.000	0.000
16	A	418	PRO	0	-0.032	-0.033	24.246	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	419	ASN	0	0.040	0.022	21.083	0.022	0.022	0.000	0.000	0.000	0.000
18	A	420	CYS	0	-0.008	0.001	24.696	0.006	0.006	0.000	0.000	0.000	0.000
19	A	421	SER	0	0.059	0.040	27.286	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	422	LEU	0	-0.077	-0.029	28.874	0.007	0.007	0.000	0.000	0.000	0.000
21	A	423	ILE	0	-0.043	-0.018	32.283	0.008	0.008	0.000	0.000	0.000	0.000
22	A	424	GLN	0	-0.038	-0.024	34.795	0.008	0.008	0.000	0.000	0.000	0.000
23	A	425	GLU	-1	-0.911	-0.964	32.478	-0.053	-0.053	0.000	0.000	0.000	0.000
24	A	426	LEU	0	-0.081	-0.050	27.286	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	427	ASP	-1	-0.748	-0.875	30.291	-0.105	-0.105	0.000	0.000	0.000	0.000
26	A	428	ALA	0	0.001	-0.015	29.251	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	429	LYS	1	0.936	0.990	25.181	0.225	0.225	0.000	0.000	0.000	0.000
28	A	430	LEU	0	0.019	0.008	22.309	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	431	THR	0	-0.012	0.003	19.700	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	432	LEU	0	-0.002	-0.017	18.414	0.014	0.014	0.000	0.000	0.000	0.000
31	A	433	CYS	0	-0.034	-0.019	14.834	-0.083	-0.083	0.000	0.000	0.000	0.000
32	A	434	LEU	0	0.005	0.002	14.700	0.059	0.059	0.000	0.000	0.000	0.000
33	A	435	THR	0	0.026	0.012	12.478	-0.092	-0.092	0.000	0.000	0.000	0.000
34	A	436	LYS	1	0.835	0.923	11.607	0.414	0.414	0.000	0.000	0.000	0.000
35	A	437	ASN	0	-0.007	0.000	12.346	-0.122	-0.122	0.000	0.000	0.000	0.000
36	A	438	GLY	0	0.035	0.018	14.198	0.070	0.070	0.000	0.000	0.000	0.000
37	A	439	SER	0	-0.009	-0.023	16.097	0.003	0.003	0.000	0.000	0.000	0.000
38	A	440	ILE	0	0.011	0.021	18.224	0.033	0.033	0.000	0.000	0.000	0.000
39	A	441	VAL	0	-0.017	0.018	15.856	-0.054	-0.054	0.000	0.000	0.000	0.000
40	A	442	ASN	0	-0.035	-0.016	16.658	0.101	0.101	0.000	0.000	0.000	0.000
41	A	443	GLY	0	0.031	-0.001	17.323	-0.064	-0.064	0.000	0.000	0.000	0.000
42	A	444	ILE	0	-0.017	-0.020	19.438	0.032	0.032	0.000	0.000	0.000	0.000
43	A	445	VAL	0	0.004	-0.001	20.526	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	446	SER	0	-0.011	0.003	23.044	0.016	0.016	0.000	0.000	0.000	0.000
45	A	447	LEU	0	0.020	0.016	24.934	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	448	VAL	0	-0.004	0.001	27.632	0.006	0.006	0.000	0.000	0.000	0.000
47	A	449	GLY	0	0.016	0.005	29.903	0.002	0.002	0.000	0.000	0.000	0.000
48	A	450	VAL	0	-0.049	-0.039	29.805	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	451	LYS	1	0.952	0.974	32.966	0.088	0.088	0.000	0.000	0.000	0.000
50	A	452	GLY	0	0.035	0.010	35.592	0.001	0.001	0.000	0.000	0.000	0.000
51	A	453	ASN	0	0.049	0.003	38.540	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	454	LEU	0	0.006	0.034	32.539	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	455	LEU	0	-0.026	0.007	35.334	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	456	ASN	0	-0.052	-0.009	37.796	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	457	ILE	0	0.005	0.009	37.868	0.005	0.005	0.000	0.000	0.000	0.000
56	A	458	GLN	0	-0.001	-0.007	40.890	0.000	0.000	0.000	0.000	0.000	0.000
57	A	459	SER	0	0.021	-0.025	43.759	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	460	THR	0	0.014	0.003	45.869	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	461	THR	0	-0.025	0.001	39.166	0.001	0.001	0.000	0.000	0.000	0.000
60	A	462	THR	0	0.025	0.009	41.542	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	463	THR	0	-0.019	-0.032	35.721	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	464	VAL	0	0.019	0.036	32.435	0.006	0.006	0.000	0.000	0.000	0.000
63	A	465	GLY	0	0.025	-0.022	31.309	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	466	VAL	0	-0.023	0.007	26.391	0.006	0.006	0.000	0.000	0.000	0.000
65	A	467	HIS	0	0.009	-0.022	26.853	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	468	LEU	0	-0.016	0.008	20.313	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	469	VAL	0	0.037	0.014	23.658	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	470	PHE	0	0.002	-0.013	17.481	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	471	ASP	-1	-0.744	-0.869	19.850	0.146	0.146	0.000	0.000	0.000	0.000
70	A	472	GLU	-1	-0.907	-0.985	21.164	0.130	0.130	0.000	0.000	0.000	0.000
71	A	473	GLN	0	-0.086	-0.046	17.015	0.044	0.044	0.000	0.000	0.000	0.000
72	A	474	GLY	0	-0.020	-0.022	16.431	0.008	0.008	0.000	0.000	0.000	0.000
73	A	475	ARG	1	0.837	0.923	14.763	-0.310	-0.310	0.000	0.000	0.000	0.000
74	A	476	LEU	0	-0.010	0.001	17.102	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	477	ILE	0	0.020	0.017	19.150	0.032	0.032	0.000	0.000	0.000	0.000
76	A	478	THR	0	0.003	0.016	20.892	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	479	SER	0	0.036	0.008	23.581	0.011	0.011	0.000	0.000	0.000	0.000
78	A	480	THR	0	0.002	0.046	27.299	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	481	PRO	0	-0.019	-0.036	28.920	0.011	0.011	0.000	0.000	0.000	0.000
80	A	482	THR	0	-0.050	-0.054	22.905	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	483	ALA	0	-0.003	-0.004	25.521	0.004	0.004	0.000	0.000	0.000	0.000
82	A	484	LEU	0	-0.040	-0.015	19.420	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	485	VAL	0	-0.002	0.002	23.515	0.020	0.020	0.000	0.000	0.000	0.000
84	A	486	PRO	0	-0.001	-0.020	22.518	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	487	GLN	0	0.038	0.016	21.180	0.017	0.017	0.000	0.000	0.000	0.000
86	A	488	ALA	0	-0.051	-0.016	20.327	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	489	SER	0	0.000	0.000	15.261	0.042	0.042	0.000	0.000	0.000	0.000
88	A	490	TRP	0	0.020	-0.008	14.872	-0.069	-0.069	0.000	0.000	0.000	0.000
89	A	491	GLY	0	0.031	0.019	11.307	0.131	0.131	0.000	0.000	0.000	0.000
90	A	492	TYR	0	-0.005	-0.027	5.910	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	493	ARG	1	0.942	0.997	7.690	1.725	1.725	0.000	0.000	0.000	0.000
92	A	494	GLN	0	0.044	0.004	6.301	-0.576	-0.576	0.000	0.000	0.000	0.000
93	A	495	GLY	0	0.013	0.020	7.782	0.426	0.426	0.000	0.000	0.000	0.000
94	A	496	GLN	0	0.010	-0.015	10.351	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	497	SER	0	0.071	0.042	11.971	0.151	0.151	0.000	0.000	0.000	0.000
96	A	498	VAL	0	0.014	-0.002	10.328	-0.239	-0.239	0.000	0.000	0.000	0.000
97	A	499	SER	0	-0.034	-0.001	6.477	0.203	0.203	0.000	0.000	0.000	0.000
98	A	500	THR	0	0.007	-0.008	8.555	0.053	0.053	0.000	0.000	0.000	0.000
99	A	501	ASN	0	-0.022	-0.004	6.634	-0.135	-0.135	0.000	0.000	0.000	0.000
100	A	502	THR	0	0.011	0.011	9.236	-0.275	-0.275	0.000	0.000	0.000	0.000
101	A	503	VAL	0	-0.002	-0.016	9.831	0.202	0.202	0.000	0.000	0.000	0.000
102	A	504	THR	0	-0.007	-0.007	9.615	-0.064	-0.064	0.000	0.000	0.000	0.000
103	A	505	ASN	0	0.041	0.057	8.648	0.063	0.063	0.000	0.000	0.000	0.000
104	A	506	GLY	0	0.111	0.042	11.941	-0.138	-0.138	0.000	0.000	0.000	0.000
105	A	507	LEU	0	0.046	0.028	14.151	-0.083	-0.083	0.000	0.000	0.000	0.000
106	A	508	GLY	0	-0.033	-0.014	13.979	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	509	PHE	0	-0.001	-0.017	9.819	-0.052	-0.052	0.000	0.000	0.000	0.000
108	A	510	MET	0	-0.039	0.029	15.910	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	511	PRO	0	0.032	0.022	19.311	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	512	ASN	0	0.037	0.011	22.533	0.035	0.035	0.000	0.000	0.000	0.000
111	A	513	VAL	0	0.012	0.000	23.959	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	514	SER	0	-0.025	-0.005	26.816	0.008	0.008	0.000	0.000	0.000	0.000
113	A	515	ALA	0	-0.092	-0.046	26.848	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	516	TYR	0	-0.027	-0.018	24.687	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	517	PRO	0	0.012	0.023	29.019	0.004	0.004	0.000	0.000	0.000	0.000
116	A	518	ARG	1	0.928	0.963	25.834	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	519	PRO	0	-0.011	0.003	31.335	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	520	ASN	0	0.053	0.005	33.331	0.003	0.003	0.000	0.000	0.000	0.000
119	A	521	ALA	0	0.039	0.053	32.812	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	522	SER	0	-0.014	-0.012	33.736	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	523	GLU	-1	-0.965	-0.977	35.103	-0.048	-0.048	0.000	0.000	0.000	0.000
122	A	524	ALA	0	0.016	0.000	34.717	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	525	LYS	1	0.968	0.988	30.623	0.061	0.061	0.000	0.000	0.000	0.000
124	A	526	SER	0	-0.057	-0.022	30.225	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	527	GLN	0	-0.005	-0.008	30.295	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	528	MET	0	0.011	0.037	26.146	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	529	VAL	0	-0.043	-0.036	30.251	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	530	SER	0	-0.008	0.009	31.043	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	531	LEU	0	0.013	0.003	33.188	0.006	0.006	0.000	0.000	0.000	0.000
130	A	532	THR	0	0.001	-0.010	31.329	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	533	TYR	0	0.036	0.016	33.863	0.010	0.010	0.000	0.000	0.000	0.000
132	A	534	LEU	0	0.047	0.047	34.375	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	535	GLN	0	-0.011	-0.025	34.715	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	536	GLY	0	-0.048	-0.016	33.556	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	537	ASP	-1	-0.855	-0.905	34.234	-0.137	-0.137	0.000	0.000	0.000	0.000
136	A	538	THR	0	0.000	-0.018	37.361	0.006	0.006	0.000	0.000	0.000	0.000
137	A	539	SER	0	-0.064	-0.048	39.242	0.008	0.008	0.000	0.000	0.000	0.000
138	A	540	LYS	1	0.800	0.886	39.436	0.133	0.133	0.000	0.000	0.000	0.000
139	A	541	PRO	0	-0.011	0.007	38.648	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	542	ILE	0	0.001	0.018	33.864	0.007	0.007	0.000	0.000	0.000	0.000
141	A	543	THR	0	-0.009	-0.004	35.688	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	544	MET	0	0.011	0.015	27.194	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	545	LYS	1	0.864	0.935	31.962	0.095	0.095	0.000	0.000	0.000	0.000
144	A	546	VAL	0	0.013	0.009	25.451	0.001	0.001	0.000	0.000	0.000	0.000
145	A	547	ALA	0	-0.023	-0.012	28.787	0.006	0.006	0.000	0.000	0.000	0.000
146	A	548	PHE	0	-0.022	-0.020	24.759	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	549	ASN	0	-0.034	-0.054	25.106	0.014	0.014	0.000	0.000	0.000	0.000
148	A	550	GLY	0	0.058	-0.004	27.726	0.010	0.010	0.000	0.000	0.000	0.000
149	A	551	ILE	0	-0.055	-0.005	27.915	0.007	0.007	0.000	0.000	0.000	0.000
150	A	552	THR	0	-0.042	-0.013	26.914	0.006	0.006	0.000	0.000	0.000	0.000
151	A	553	SER	0	0.053	0.035	27.613	0.003	0.003	0.000	0.000	0.000	0.000
152	A	554	LEU	0	0.047	-0.015	28.675	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	555	ASN	0	-0.034	-0.001	26.125	0.004	0.004	0.000	0.000	0.000	0.000
154	A	556	GLY	0	0.024	0.027	24.319	0.009	0.009	0.000	0.000	0.000	0.000
155	A	557	TYR	0	-0.009	-0.012	21.584	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	558	SER	0	-0.014	0.004	23.926	0.001	0.001	0.000	0.000	0.000	0.000
157	A	559	LEU	0	0.021	0.030	20.368	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	560	THR	0	-0.002	0.014	24.718	0.011	0.011	0.000	0.000	0.000	0.000
159	A	561	PHE	0	0.021	0.015	22.755	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	562	MET	0	0.000	0.024	28.708	0.008	0.008	0.000	0.000	0.000	0.000
161	A	563	TRP	0	0.050	0.014	26.941	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	564	SER	0	-0.010	-0.028	33.851	0.010	0.010	0.000	0.000	0.000	0.000
163	A	565	GLY	0	-0.003	-0.003	37.549	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	566	LEU	0	-0.014	-0.011	36.455	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	567	SER	0	-0.002	-0.006	40.613	0.002	0.002	0.000	0.000	0.000	0.000
166	A	568	ASN	0	-0.010	0.012	44.195	0.003	0.003	0.000	0.000	0.000	0.000
167	A	569	TYR	0	-0.035	-0.032	40.461	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	570	ILE	0	0.058	0.043	42.802	0.001	0.001	0.000	0.000	0.000	0.000
169	A	571	ASN	0	-0.042	-0.029	44.083	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	572	GLN	0	0.067	0.068	39.958	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	573	PRO	0	0.030	0.028	36.003	0.004	0.004	0.000	0.000	0.000	0.000
172	A	574	PHE	0	-0.006	-0.028	31.207	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	575	SER	0	0.007	-0.007	31.913	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	576	THR	0	0.029	0.031	28.440	0.008	0.008	0.000	0.000	0.000	0.000
175	A	577	PRO	0	0.018	0.019	29.470	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	578	SER	0	-0.005	-0.003	23.967	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	579	CYS	0	-0.049	-0.031	25.708	0.011	0.011	0.000	0.000	0.000	0.000
178	A	580	SER	0	0.013	0.011	23.606	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	581	PHE	0	-0.019	-0.011	21.044	0.031	0.031	0.000	0.000	0.000	0.000
180	A	582	SER	0	0.028	0.004	21.675	-0.032	-0.032	0.000	0.000	0.000	0.000
181	A	583	TYR	0	-0.030	-0.028	18.389	0.021	0.021	0.000	0.000	0.000	0.000
182	A	584	ILE	0	0.038	0.016	21.029	-0.025	-0.025	0.000	0.000	0.000	0.000
183	A	585	THR	0	0.001	-0.012	16.875	0.000	0.000	0.000	0.000	0.000	0.000
184	A	586	GLN	0	0.007	0.003	19.868	0.000	0.000	0.000	0.000	0.000	0.000
185	A	587	GLU	-1	-0.965	-0.972	16.144	0.143	0.143	0.000	0.000	0.000	0.000

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