FMO DATABASE

FMODB ID: 1JGQZ

Calculation Name: 3D3J-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3D3J

Chain ID: A

ChEMBL ID:

UniProt ID: Q96F86

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	243
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3021334.196868
FMO2-HF: Nuclear repulsion	2927919.519821
FMO2-HF: Total energy	-93414.677047
FMO2-MP2: Total energy	-93685.005851

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:257:ACE )

Summations of interaction energy for fragment #1(A:257:ACE )

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.
0.154	2.715	0.231	-1.336	-1.456	-0.006

Interaction energy analysis for fragmet #1(A:257:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.015

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	259	ARG	1	0.903	0.943	3.849	1.686	2.476	-0.006	-0.406	-0.378	0.000
4	A	260	ARG	1	0.933	0.980	5.662	-0.134	-0.134	0.000	0.000	0.000	0.000
5	A	261	ILE	0	0.002	0.005	8.333	0.063	0.063	0.000	0.000	0.000	0.000
6	A	262	ILE	0	-0.020	-0.010	11.480	-0.078	-0.078	0.000	0.000	0.000	0.000
7	A	263	VAL	0	0.014	-0.001	14.154	0.045	0.045	0.000	0.000	0.000	0.000
8	A	264	PRO	0	0.013	0.013	17.269	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	265	HIS	0	-0.026	-0.017	20.604	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	266	ASN	0	-0.031	-0.023	19.361	0.022	0.022	0.000	0.000	0.000	0.000
11	A	267	VAL	0	0.033	0.021	20.250	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	268	SER	0	-0.025	-0.003	18.302	0.017	0.017	0.000	0.000	0.000	0.000
13	A	269	LYS	1	0.916	0.972	16.665	0.082	0.082	0.000	0.000	0.000	0.000
14	A	270	GLU	-1	-0.842	-0.914	11.672	-0.486	-0.486	0.000	0.000	0.000	0.000
15	A	271	PHE	0	-0.027	0.004	11.580	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	272	CYS	0	0.019	0.002	6.686	-0.096	-0.096	0.000	0.000	0.000	0.000
17	A	273	THR	0	0.019	0.017	5.886	0.210	0.210	0.000	0.000	0.000	0.000
18	A	274	ASP	-1	-0.857	-0.941	7.026	0.260	0.260	0.000	0.000	0.000	0.000
19	A	275	SER	0	-0.064	-0.022	4.905	0.124	0.124	0.000	0.000	0.000	0.000
20	A	276	GLY	0	0.022	0.000	3.244	0.344	1.490	0.084	-0.538	-0.692	-0.004
21	A	277	LEU	0	-0.091	-0.032	3.315	-1.782	-1.222	0.150	-0.382	-0.328	-0.002
22	A	278	VAL	0	0.008	0.000	3.913	-0.036	0.029	0.003	-0.010	-0.058	0.000
23	A	279	VAL	0	-0.026	-0.009	6.921	0.113	0.113	0.000	0.000	0.000	0.000
24	A	280	PRO	0	0.016	0.010	10.171	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	281	SER	0	-0.035	-0.023	13.225	0.048	0.048	0.000	0.000	0.000	0.000
26	A	282	ILE	0	-0.023	-0.020	16.741	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	283	SER	0	0.046	0.013	19.717	0.010	0.010	0.000	0.000	0.000	0.000
28	A	284	TYR	0	0.021	-0.016	23.438	0.007	0.007	0.000	0.000	0.000	0.000
29	A	285	GLU	-1	-0.849	-0.938	25.881	-0.030	-0.030	0.000	0.000	0.000	0.000
30	A	286	LEU	0	-0.058	-0.015	20.963	0.005	0.005	0.000	0.000	0.000	0.000
31	A	287	HIS	0	0.006	0.001	21.245	0.002	0.002	0.000	0.000	0.000	0.000
32	A	288	LYS	1	0.913	0.935	24.003	0.018	0.018	0.000	0.000	0.000	0.000
33	A	289	LYS	1	0.935	0.963	26.780	0.042	0.042	0.000	0.000	0.000	0.000
34	A	290	LEU	0	0.009	0.005	20.724	0.003	0.003	0.000	0.000	0.000	0.000
35	A	291	LEU	0	-0.006	-0.014	24.432	0.008	0.008	0.000	0.000	0.000	0.000
36	A	292	SER	0	-0.043	-0.008	26.837	0.003	0.003	0.000	0.000	0.000	0.000
37	A	293	VAL	0	-0.020	-0.008	26.580	0.001	0.001	0.000	0.000	0.000	0.000
38	A	294	ALA	0	0.021	0.004	25.528	0.003	0.003	0.000	0.000	0.000	0.000
39	A	295	GLU	-1	-0.916	-0.960	27.465	0.016	0.016	0.000	0.000	0.000	0.000
40	A	296	LYS	1	0.888	0.948	30.923	0.002	0.002	0.000	0.000	0.000	0.000
41	A	297	HIS	0	-0.082	-0.035	28.434	0.004	0.004	0.000	0.000	0.000	0.000
42	A	298	GLY	0	0.010	0.016	29.804	0.005	0.005	0.000	0.000	0.000	0.000
43	A	299	LEU	0	-0.058	-0.029	25.295	0.001	0.001	0.000	0.000	0.000	0.000
44	A	300	THR	0	0.062	0.020	29.526	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	301	LEU	0	0.049	0.017	30.828	0.003	0.003	0.000	0.000	0.000	0.000
46	A	302	GLU	-1	-0.904	-0.959	31.667	0.030	0.030	0.000	0.000	0.000	0.000
47	A	303	ARG	1	0.959	0.992	29.797	-0.040	-0.040	0.000	0.000	0.000	0.000
48	A	304	ARG	1	0.914	0.965	26.120	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	305	LEU	0	-0.016	-0.001	27.942	0.004	0.004	0.000	0.000	0.000	0.000
50	A	306	GLU	-1	-0.795	-0.853	30.284	0.048	0.048	0.000	0.000	0.000	0.000
51	A	307	MET	0	-0.035	-0.005	21.762	0.001	0.001	0.000	0.000	0.000	0.000
52	A	308	THR	0	-0.026	-0.040	25.204	0.006	0.006	0.000	0.000	0.000	0.000
53	A	309	GLY	0	0.028	0.022	26.278	0.002	0.002	0.000	0.000	0.000	0.000
54	A	310	VAL	0	0.033	0.019	25.869	0.002	0.002	0.000	0.000	0.000	0.000
55	A	311	CYS	0	-0.017	0.007	22.245	0.008	0.008	0.000	0.000	0.000	0.000
56	A	312	ALA	0	0.010	-0.002	23.714	0.005	0.005	0.000	0.000	0.000	0.000
57	A	313	SER	0	-0.029	-0.035	25.344	0.000	0.000	0.000	0.000	0.000	0.000
58	A	314	GLN	0	0.032	0.001	23.824	0.007	0.007	0.000	0.000	0.000	0.000
59	A	315	MET	0	-0.046	-0.003	20.783	0.004	0.004	0.000	0.000	0.000	0.000
60	A	316	ALA	0	0.036	0.002	23.586	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	317	LEU	0	0.020	0.004	26.937	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	318	THR	0	-0.051	-0.023	21.802	0.004	0.004	0.000	0.000	0.000	0.000
63	A	319	LEU	0	-0.110	-0.059	22.865	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	320	LEU	0	-0.021	-0.006	26.161	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	321	GLY	0	-0.017	0.005	28.131	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	322	NME	0	-0.062	-0.010	27.180	0.003	0.003	0.000	0.000	0.000	0.000
67	A	332	ACE	0	0.010	-0.007	41.514	0.000	0.000	0.000	0.000	0.000	0.000
68	A	333	GLN	0	-0.063	-0.042	40.750	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	334	ARG	1	0.948	0.987	38.967	-0.035	-0.035	0.000	0.000	0.000	0.000
70	A	335	PRO	0	0.068	0.060	34.616	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	336	THR	0	-0.028	-0.023	37.032	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	337	VAL	0	0.008	-0.009	32.698	0.000	0.000	0.000	0.000	0.000	0.000
73	A	338	ALA	0	-0.008	0.011	35.549	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	339	LEU	0	0.002	-0.011	32.754	0.001	0.001	0.000	0.000	0.000	0.000
75	A	340	LEU	0	0.007	0.010	34.676	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	341	CYS	0	-0.009	0.020	34.624	0.000	0.000	0.000	0.000	0.000	0.000
77	A	342	GLY	0	0.067	0.028	35.617	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	343	PRO	0	-0.028	-0.007	37.438	0.002	0.002	0.000	0.000	0.000	0.000
79	A	344	HIS	0	0.004	-0.027	33.988	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	345	VAL	0	0.017	-0.010	31.554	0.002	0.002	0.000	0.000	0.000	0.000
81	A	346	LYS	1	0.968	0.990	27.876	0.004	0.004	0.000	0.000	0.000	0.000
82	A	347	GLY	0	0.011	0.020	31.561	0.003	0.003	0.000	0.000	0.000	0.000
83	A	348	ALA	0	-0.018	-0.021	34.218	0.003	0.003	0.000	0.000	0.000	0.000
84	A	349	GLN	0	-0.006	-0.002	27.311	0.002	0.002	0.000	0.000	0.000	0.000
85	A	350	GLY	0	0.086	0.027	31.026	0.004	0.004	0.000	0.000	0.000	0.000
86	A	351	ILE	0	-0.023	-0.001	32.017	0.002	0.002	0.000	0.000	0.000	0.000
87	A	352	SER	0	0.006	0.004	31.494	0.003	0.003	0.000	0.000	0.000	0.000
88	A	353	CYS	0	-0.053	-0.025	28.972	0.004	0.004	0.000	0.000	0.000	0.000
89	A	354	GLY	0	0.023	-0.003	31.100	0.002	0.002	0.000	0.000	0.000	0.000
90	A	355	ARG	1	0.874	0.928	34.305	-0.038	-0.038	0.000	0.000	0.000	0.000
91	A	356	HIS	0	-0.042	-0.016	31.357	0.003	0.003	0.000	0.000	0.000	0.000
92	A	357	LEU	0	-0.022	-0.014	29.827	0.003	0.003	0.000	0.000	0.000	0.000
93	A	358	ALA	0	-0.008	0.000	33.528	0.000	0.000	0.000	0.000	0.000	0.000
94	A	359	ASN	0	-0.020	-0.010	35.212	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	360	HIS	0	-0.123	-0.048	32.070	0.004	0.004	0.000	0.000	0.000	0.000
96	A	361	ASP	-1	-0.931	-0.961	35.459	0.042	0.042	0.000	0.000	0.000	0.000
97	A	362	VAL	0	-0.023	-0.008	33.457	0.000	0.000	0.000	0.000	0.000	0.000
98	A	363	GLN	0	-0.016	-0.019	36.904	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	364	VAL	0	-0.006	0.017	35.797	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	365	ILE	0	0.005	0.013	38.412	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	366	LEU	0	-0.025	-0.030	37.352	0.000	0.000	0.000	0.000	0.000	0.000
102	A	367	PHE	0	-0.023	-0.009	39.099	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	368	LEU	0	-0.013	-0.019	39.094	0.000	0.000	0.000	0.000	0.000	0.000
104	A	369	PRO	0	-0.016	0.015	40.888	0.000	0.000	0.000	0.000	0.000	0.000
105	A	370	ASN	0	0.015	-0.013	44.014	0.000	0.000	0.000	0.000	0.000	0.000
106	A	371	PHE	0	-0.020	-0.011	42.989	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	372	VAL	0	0.023	0.013	46.768	0.000	0.000	0.000	0.000	0.000	0.000
108	A	373	LYS	1	0.910	0.950	45.940	0.000	0.000	0.000	0.000	0.000	0.000
109	A	374	MET	0	0.067	0.026	44.229	0.000	0.000	0.000	0.000	0.000	0.000
110	A	375	LEU	0	0.009	0.016	38.372	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	376	GLU	-1	-0.934	-0.943	40.626	0.014	0.014	0.000	0.000	0.000	0.000
112	A	377	SER	0	0.054	0.019	36.019	0.001	0.001	0.000	0.000	0.000	0.000
113	A	378	ILE	0	0.014	0.006	37.358	0.002	0.002	0.000	0.000	0.000	0.000
114	A	379	THR	0	-0.031	-0.028	39.408	0.001	0.001	0.000	0.000	0.000	0.000
115	A	380	ASN	0	-0.010	-0.017	39.154	0.000	0.000	0.000	0.000	0.000	0.000
116	A	381	GLU	-1	-0.806	-0.928	34.650	0.033	0.033	0.000	0.000	0.000	0.000
117	A	382	LEU	0	-0.003	0.003	38.424	0.001	0.001	0.000	0.000	0.000	0.000
118	A	383	SER	0	-0.038	0.015	41.303	0.001	0.001	0.000	0.000	0.000	0.000
119	A	384	LEU	0	0.025	-0.004	37.397	0.001	0.001	0.000	0.000	0.000	0.000
120	A	385	PHE	0	0.000	0.007	37.612	0.001	0.001	0.000	0.000	0.000	0.000
121	A	386	SER	0	-0.063	-0.039	40.485	0.000	0.000	0.000	0.000	0.000	0.000
122	A	387	LYS	1	0.857	0.941	42.964	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	388	THR	0	-0.038	-0.014	38.793	0.001	0.001	0.000	0.000	0.000	0.000
124	A	389	GLN	0	0.032	0.006	41.323	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	390	GLY	0	-0.013	0.003	40.545	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	391	GLN	0	-0.006	-0.012	41.430	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	392	GLN	0	0.011	0.013	42.153	0.001	0.001	0.000	0.000	0.000	0.000
128	A	393	VAL	0	-0.009	-0.008	43.163	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	394	SER	0	0.029	0.014	43.819	0.000	0.000	0.000	0.000	0.000	0.000
130	A	395	SER	0	-0.021	-0.008	45.975	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	396	LEU	0	0.015	0.001	41.540	0.001	0.001	0.000	0.000	0.000	0.000
132	A	397	LYS	1	0.882	0.925	44.807	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	398	ASP	-1	-0.854	-0.916	46.567	0.011	0.011	0.000	0.000	0.000	0.000
134	A	399	LEU	0	-0.072	-0.018	40.735	0.002	0.002	0.000	0.000	0.000	0.000
135	A	400	PRO	0	0.010	0.001	41.865	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	401	THR	0	-0.003	-0.010	43.211	0.000	0.000	0.000	0.000	0.000	0.000
137	A	402	SER	0	-0.047	-0.018	42.971	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	403	PRO	0	-0.028	-0.013	38.523	0.001	0.001	0.000	0.000	0.000	0.000
139	A	404	VAL	0	-0.027	0.001	36.108	0.001	0.001	0.000	0.000	0.000	0.000
140	A	405	ASP	-1	-0.836	-0.922	33.804	0.034	0.034	0.000	0.000	0.000	0.000
141	A	406	LEU	0	-0.059	-0.032	28.600	0.002	0.002	0.000	0.000	0.000	0.000
142	A	407	VAL	0	0.017	0.024	32.009	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	408	ILE	0	-0.002	-0.007	29.284	0.001	0.001	0.000	0.000	0.000	0.000
144	A	409	ASN	0	0.013	-0.017	29.887	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	410	CYS	0	-0.053	-0.014	29.891	0.001	0.001	0.000	0.000	0.000	0.000
146	A	411	LEU	0	0.068	0.015	31.814	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	412	ASP	-1	-0.813	-0.908	31.867	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	413	CYS	0	-0.056	-0.010	31.562	0.001	0.001	0.000	0.000	0.000	0.000
149	A	414	PRO	0	0.048	0.017	29.379	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	415	GLU	-1	-0.807	-0.884	32.394	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	416	ASN	0	-0.100	-0.047	35.139	0.002	0.002	0.000	0.000	0.000	0.000
152	A	417	VAL	0	0.068	0.035	37.105	0.001	0.001	0.000	0.000	0.000	0.000
153	A	418	PHE	0	0.052	0.003	38.056	0.000	0.000	0.000	0.000	0.000	0.000
154	A	419	LEU	0	-0.065	-0.026	39.099	0.001	0.001	0.000	0.000	0.000	0.000
155	A	420	ARG	1	0.863	0.933	32.188	0.019	0.019	0.000	0.000	0.000	0.000
156	A	421	ASP	-1	-0.880	-0.933	39.511	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	422	GLN	0	-0.066	-0.023	42.725	0.001	0.001	0.000	0.000	0.000	0.000
158	A	423	PRO	0	0.029	0.005	43.816	0.000	0.000	0.000	0.000	0.000	0.000
159	A	424	TRP	0	0.028	-0.004	39.448	0.001	0.001	0.000	0.000	0.000	0.000
160	A	425	TYR	0	-0.050	-0.025	35.241	0.002	0.002	0.000	0.000	0.000	0.000
161	A	426	LYS	1	0.987	0.983	40.181	0.009	0.009	0.000	0.000	0.000	0.000
162	A	427	ALA	0	-0.027	-0.004	41.965	0.000	0.000	0.000	0.000	0.000	0.000
163	A	428	ALA	0	0.020	0.001	39.197	0.001	0.001	0.000	0.000	0.000	0.000
164	A	429	VAL	0	0.002	0.003	36.223	0.002	0.002	0.000	0.000	0.000	0.000
165	A	430	ALA	0	-0.033	-0.018	38.117	0.000	0.000	0.000	0.000	0.000	0.000
166	A	431	TRP	0	-0.004	-0.002	37.588	0.001	0.001	0.000	0.000	0.000	0.000
167	A	432	ALA	0	0.011	-0.010	34.961	0.001	0.001	0.000	0.000	0.000	0.000
168	A	433	ASN	0	-0.012	-0.012	35.251	0.002	0.002	0.000	0.000	0.000	0.000
169	A	434	GLN	0	-0.065	-0.021	37.298	0.001	0.001	0.000	0.000	0.000	0.000
170	A	435	ASN	0	0.027	0.014	37.592	0.002	0.002	0.000	0.000	0.000	0.000
171	A	436	ARG	1	0.915	0.950	36.529	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	437	ALA	0	0.020	0.032	34.408	0.001	0.001	0.000	0.000	0.000	0.000
173	A	438	PRO	0	-0.033	-0.008	29.057	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	439	VAL	0	0.068	0.030	29.649	0.002	0.002	0.000	0.000	0.000	0.000
175	A	440	LEU	0	-0.010	0.000	24.131	0.000	0.000	0.000	0.000	0.000	0.000
176	A	441	SER	0	0.013	0.007	25.937	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	442	ILE	0	0.000	-0.009	25.016	0.002	0.002	0.000	0.000	0.000	0.000
178	A	443	ASP	-1	-0.906	-0.959	24.364	0.002	0.002	0.000	0.000	0.000	0.000
179	A	444	PRO	0	-0.018	-0.002	23.789	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	445	PRO	0	-0.001	-0.006	25.746	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	446	VAL	0	-0.044	-0.028	23.829	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	447	HIS	0	-0.017	-0.008	26.073	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	448	GLU	-1	-0.837	-0.930	29.124	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	449	VAL	0	-0.034	0.001	29.293	0.001	0.001	0.000	0.000	0.000	0.000
185	A	450	GLU	-1	-0.840	-0.904	31.737	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	451	GLN	0	-0.053	-0.026	34.045	0.000	0.000	0.000	0.000	0.000	0.000
187	A	452	GLY	0	-0.006	-0.009	34.076	0.002	0.002	0.000	0.000	0.000	0.000
188	A	453	ILE	0	0.000	0.012	31.777	0.001	0.001	0.000	0.000	0.000	0.000
189	A	454	ASP	-1	-0.903	-0.944	29.412	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	455	ALA	0	-0.047	-0.016	25.944	0.005	0.005	0.000	0.000	0.000	0.000
191	A	456	LYS	1	0.928	0.979	24.868	-0.037	-0.037	0.000	0.000	0.000	0.000
192	A	457	TRP	0	0.000	-0.022	21.444	0.000	0.000	0.000	0.000	0.000	0.000
193	A	458	SER	0	0.025	-0.014	21.625	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	459	LEU	0	-0.043	-0.024	19.472	0.006	0.006	0.000	0.000	0.000	0.000
195	A	460	ALA	0	0.034	0.017	18.128	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	461	LEU	0	0.038	0.010	19.670	0.017	0.017	0.000	0.000	0.000	0.000
197	A	462	GLY	0	0.017	0.020	18.488	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	463	LEU	0	-0.040	-0.045	14.543	0.005	0.005	0.000	0.000	0.000	0.000
199	A	464	PRO	0	0.010	0.020	14.817	0.002	0.002	0.000	0.000	0.000	0.000
200	A	465	LEU	0	0.081	0.049	18.021	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	466	PRO	0	-0.022	-0.030	19.123	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	467	LEU	0	-0.008	0.006	19.605	0.002	0.002	0.000	0.000	0.000	0.000
203	A	468	GLY	0	0.029	0.001	20.152	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	469	GLU	-1	-0.934	-0.980	22.041	-0.042	-0.042	0.000	0.000	0.000	0.000
205	A	470	HIS	0	0.049	0.020	22.999	0.004	0.004	0.000	0.000	0.000	0.000
206	A	471	ALA	0	-0.026	0.008	21.898	0.006	0.006	0.000	0.000	0.000	0.000
207	A	472	GLY	0	0.047	0.074	22.700	0.009	0.009	0.000	0.000	0.000	0.000
208	A	473	ARG	1	0.876	0.917	18.453	-0.049	-0.049	0.000	0.000	0.000	0.000
209	A	474	ILE	0	0.038	0.024	16.467	0.008	0.008	0.000	0.000	0.000	0.000
210	A	475	TYR	0	0.013	-0.001	16.061	0.010	0.010	0.000	0.000	0.000	0.000
211	A	476	LEU	0	-0.055	-0.019	13.508	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	477	CYS	0	0.014	0.001	16.371	0.029	0.029	0.000	0.000	0.000	0.000
213	A	478	ASP	-1	-0.856	-0.925	17.414	0.110	0.110	0.000	0.000	0.000	0.000
214	A	479	ILE	0	-0.035	-0.024	18.929	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	480	GLY	0	0.033	0.013	20.845	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	481	ILE	0	-0.038	-0.019	20.189	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	482	PRO	0	0.036	0.011	19.862	0.011	0.011	0.000	0.000	0.000	0.000
218	A	483	GLN	0	0.004	-0.013	14.601	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	484	GLN	0	0.036	0.003	18.892	-0.017	-0.017	0.000	0.000	0.000	0.000
220	A	485	VAL	0	0.034	0.031	21.863	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	486	PHE	0	-0.011	-0.017	18.190	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	487	GLN	0	-0.016	-0.008	17.762	-0.016	-0.016	0.000	0.000	0.000	0.000
223	A	488	GLU	-1	-0.881	-0.909	21.022	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	489	VAL	0	-0.103	-0.049	22.031	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	490	GLY	0	-0.002	0.001	22.180	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	491	ILE	0	-0.050	-0.031	16.395	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	492	ASN	0	0.010	0.013	13.224	0.051	0.051	0.000	0.000	0.000	0.000
228	A	493	TYR	0	0.097	0.027	13.680	-0.018	-0.018	0.000	0.000	0.000	0.000
229	A	494	HIS	0	-0.008	-0.020	9.972	0.063	0.063	0.000	0.000	0.000	0.000
230	A	495	SER	0	0.018	0.002	10.588	0.018	0.018	0.000	0.000	0.000	0.000
231	A	496	PRO	0	0.002	0.014	8.718	0.104	0.104	0.000	0.000	0.000	0.000
232	A	497	PHE	0	0.012	0.005	9.594	0.077	0.077	0.000	0.000	0.000	0.000
233	A	498	GLY	0	-0.017	0.006	11.212	0.037	0.037	0.000	0.000	0.000	0.000
234	A	499	CYS	0	-0.022	-0.025	11.732	-0.053	-0.053	0.000	0.000	0.000	0.000
235	A	500	LYS	1	0.944	0.985	13.937	-0.347	-0.347	0.000	0.000	0.000	0.000
236	A	501	PHE	0	0.103	0.042	15.851	0.007	0.007	0.000	0.000	0.000	0.000
237	A	502	VAL	0	0.006	0.002	17.478	-0.020	-0.020	0.000	0.000	0.000	0.000
238	A	503	ILE	0	-0.057	-0.021	10.933	0.029	0.029	0.000	0.000	0.000	0.000
239	A	504	PRO	0	0.000	0.012	12.592	-0.042	-0.042	0.000	0.000	0.000	0.000
240	A	505	LEU	0	-0.036	-0.015	11.239	0.029	0.029	0.000	0.000	0.000	0.000
241	A	506	HIS	1	0.849	0.921	9.741	-0.102	-0.102	0.000	0.000	0.000	0.000
242	A	507	SER	0	0.031	0.005	12.050	-0.031	-0.031	0.000	0.000	0.000	0.000
243	A	508	NME	0	0.041	0.035	12.439	-0.034	-0.034	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:257:ACE )