FMO DATABASE

FMODB ID: 53ZMZ

Calculation Name: 3NFH-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NFH

Chain ID: A

ChEMBL ID:

UniProt ID: Q01080

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	210
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2466187.132665
FMO2-HF: Nuclear repulsion	2384958.346605
FMO2-HF: Total energy	-81228.78606
FMO2-MP2: Total energy	-81469.81397

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:184:ACE )

Summations of interaction energy for fragment #1(A:184: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.
-1.092	0.232	0.032	-0.56	-0.795	0

Interaction energy analysis for fragmet #1(A:184:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.037

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	186	ARG	1	0.965	1.000	3.813	1.787	2.748	-0.006	-0.451	-0.503	-0.001
4	A	187	PRO	0	-0.031	-0.016	5.310	0.454	0.454	0.000	0.000	0.000	0.000
5	A	188	THR	0	0.035	0.003	7.583	0.156	0.156	0.000	0.000	0.000	0.000
6	A	189	PRO	0	-0.020	-0.007	7.012	0.040	0.040	0.000	0.000	0.000	0.000
7	A	190	LEU	0	-0.003	-0.003	6.225	-0.160	-0.160	0.000	0.000	0.000	0.000
8	A	191	ALA	0	0.043	0.029	8.417	0.050	0.050	0.000	0.000	0.000	0.000
9	A	192	ASN	0	-0.030	-0.009	12.022	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	193	ILE	0	-0.031	-0.040	13.848	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	194	ASP	-1	-0.883	-0.922	16.411	-0.053	-0.053	0.000	0.000	0.000	0.000
12	A	195	ALA	0	-0.113	-0.045	18.343	0.011	0.011	0.000	0.000	0.000	0.000
13	A	196	THR	0	0.018	0.000	20.141	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	197	ASP	-1	-0.854	-0.924	22.677	0.040	0.040	0.000	0.000	0.000	0.000
15	A	198	VAL	0	-0.005	-0.017	21.448	0.003	0.003	0.000	0.000	0.000	0.000
16	A	199	GLU	-1	-0.990	-0.985	20.068	0.090	0.090	0.000	0.000	0.000	0.000
17	A	200	GLN	0	-0.047	-0.043	18.823	0.026	0.026	0.000	0.000	0.000	0.000
18	A	201	ILE	0	0.029	0.033	15.494	0.003	0.003	0.000	0.000	0.000	0.000
19	A	202	TYR	0	-0.028	-0.044	11.582	0.000	0.000	0.000	0.000	0.000	0.000
20	A	203	PRO	0	0.087	0.059	13.239	0.018	0.018	0.000	0.000	0.000	0.000
21	A	204	ILE	0	0.039	-0.002	13.998	0.046	0.046	0.000	0.000	0.000	0.000
22	A	205	GLU	-1	-0.883	-0.947	12.685	0.383	0.383	0.000	0.000	0.000	0.000
23	A	206	SER	0	-0.032	-0.029	10.081	0.083	0.083	0.000	0.000	0.000	0.000
24	A	207	ILE	0	-0.082	-0.037	9.367	0.150	0.150	0.000	0.000	0.000	0.000
25	A	208	ILE	0	-0.034	-0.020	11.360	0.089	0.089	0.000	0.000	0.000	0.000
26	A	209	PRO	0	0.034	0.027	10.345	-0.058	-0.058	0.000	0.000	0.000	0.000
27	A	210	LYS	1	1.017	1.000	12.952	-0.216	-0.216	0.000	0.000	0.000	0.000
28	A	211	LYS	1	0.903	0.939	15.536	-0.275	-0.275	0.000	0.000	0.000	0.000
29	A	212	GLU	-1	-0.760	-0.860	12.905	0.629	0.629	0.000	0.000	0.000	0.000
30	A	213	LEU	0	0.053	0.028	16.779	-0.029	-0.029	0.000	0.000	0.000	0.000
31	A	214	GLN	0	-0.032	0.005	19.146	-0.033	-0.033	0.000	0.000	0.000	0.000
32	A	215	PHE	0	-0.057	-0.038	19.364	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	216	ILE	0	-0.031	0.010	17.588	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	217	ARG	1	0.958	0.971	22.083	-0.178	-0.178	0.000	0.000	0.000	0.000
35	A	218	VAL	0	0.067	0.024	24.639	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	219	SER	0	0.000	-0.004	27.467	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	220	SER	0	0.016	0.006	30.914	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	221	ILE	0	0.039	0.041	27.235	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	222	LEU	0	-0.045	-0.032	30.544	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	223	LYS	1	0.900	0.937	32.576	-0.079	-0.079	0.000	0.000	0.000	0.000
41	A	224	GLU	-1	-0.871	-0.913	34.723	0.066	0.066	0.000	0.000	0.000	0.000
42	A	225	ALA	0	-0.003	-0.013	36.487	0.001	0.001	0.000	0.000	0.000	0.000
43	A	226	ASP	-1	-0.882	-0.935	39.085	0.059	0.059	0.000	0.000	0.000	0.000
44	A	227	LYS	1	0.830	0.886	33.658	-0.065	-0.065	0.000	0.000	0.000	0.000
45	A	228	GLU	-1	-0.913	-0.949	34.757	0.068	0.068	0.000	0.000	0.000	0.000
46	A	229	LYS	1	1.019	1.002	34.775	-0.057	-0.057	0.000	0.000	0.000	0.000
47	A	230	LYS	1	0.828	0.926	32.167	-0.073	-0.073	0.000	0.000	0.000	0.000
48	A	231	LEU	0	-0.031	-0.024	30.127	0.010	0.010	0.000	0.000	0.000	0.000
49	A	232	GLU	-1	-0.879	-0.916	29.728	0.088	0.088	0.000	0.000	0.000	0.000
50	A	233	LEU	0	-0.058	-0.027	29.646	0.006	0.006	0.000	0.000	0.000	0.000
51	A	234	PHE	0	-0.062	-0.029	24.576	0.015	0.015	0.000	0.000	0.000	0.000
52	A	235	PRO	0	0.012	0.005	21.587	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	236	TYR	0	-0.063	-0.037	21.977	0.005	0.005	0.000	0.000	0.000	0.000
54	A	237	GLN	0	0.023	-0.006	24.098	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	238	ASN	0	-0.040	-0.003	25.977	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	239	ASN	0	-0.017	-0.015	27.532	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	240	SER	0	-0.003	0.007	24.427	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	241	LYS	1	0.893	0.926	27.018	-0.072	-0.072	0.000	0.000	0.000	0.000
59	A	242	TYR	0	-0.008	-0.001	23.361	0.003	0.003	0.000	0.000	0.000	0.000
60	A	243	VAL	0	0.031	0.011	24.406	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	244	ALA	0	0.060	0.031	26.834	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	245	LYS	1	0.850	0.931	29.382	-0.066	-0.066	0.000	0.000	0.000	0.000
63	A	246	LYS	1	0.851	0.906	25.550	-0.086	-0.086	0.000	0.000	0.000	0.000
64	A	247	LEU	0	0.021	-0.008	28.715	0.000	0.000	0.000	0.000	0.000	0.000
65	A	248	ASP	-1	-0.852	-0.912	30.305	0.064	0.064	0.000	0.000	0.000	0.000
66	A	249	SER	0	-0.066	-0.024	30.307	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	250	LEU	0	-0.094	-0.040	26.176	0.001	0.001	0.000	0.000	0.000	0.000
68	A	251	THR	0	0.047	0.020	30.500	0.001	0.001	0.000	0.000	0.000	0.000
69	A	252	GLN	0	0.003	0.010	32.745	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	253	PRO	0	0.037	0.002	31.532	0.006	0.006	0.000	0.000	0.000	0.000
71	A	254	SER	0	0.007	0.009	30.320	0.007	0.007	0.000	0.000	0.000	0.000
72	A	255	GLN	0	0.009	-0.004	28.019	0.003	0.003	0.000	0.000	0.000	0.000
73	A	256	MET	0	0.034	0.027	26.802	0.007	0.007	0.000	0.000	0.000	0.000
74	A	257	THR	0	0.057	0.025	21.274	0.006	0.006	0.000	0.000	0.000	0.000
75	A	258	LYS	1	0.976	0.989	22.217	-0.081	-0.081	0.000	0.000	0.000	0.000
76	A	259	LEU	0	0.048	0.023	23.201	0.010	0.010	0.000	0.000	0.000	0.000
77	A	260	GLN	0	-0.037	-0.026	20.982	0.006	0.006	0.000	0.000	0.000	0.000
78	A	261	LEU	0	0.019	0.012	17.342	0.023	0.023	0.000	0.000	0.000	0.000
79	A	262	LEU	0	0.011	0.016	19.477	0.016	0.016	0.000	0.000	0.000	0.000
80	A	263	TYR	0	0.031	0.008	20.663	0.012	0.012	0.000	0.000	0.000	0.000
81	A	264	TYR	0	0.025	-0.008	12.735	0.028	0.028	0.000	0.000	0.000	0.000
82	A	265	LEU	0	-0.005	0.008	17.557	0.023	0.023	0.000	0.000	0.000	0.000
83	A	266	SER	0	-0.007	-0.004	18.672	0.002	0.002	0.000	0.000	0.000	0.000
84	A	267	LEU	0	0.018	0.011	16.860	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	268	LEU	0	0.012	0.003	12.453	0.006	0.006	0.000	0.000	0.000	0.000
86	A	269	LEU	0	0.000	0.001	15.882	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	270	GLY	0	0.056	0.024	18.697	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	271	VAL	0	-0.020	-0.013	13.504	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	272	TYR	0	0.022	0.000	14.913	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	273	GLU	-1	-0.887	-0.935	16.616	0.092	0.092	0.000	0.000	0.000	0.000
91	A	274	ASN	0	-0.073	-0.028	19.232	-0.037	-0.037	0.000	0.000	0.000	0.000
92	A	275	ARG	1	0.944	0.978	15.593	-0.113	-0.113	0.000	0.000	0.000	0.000
93	A	276	ARG	1	0.935	0.961	16.820	-0.082	-0.082	0.000	0.000	0.000	0.000
94	A	277	VAL	0	-0.075	-0.015	19.341	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	278	ASN	0	0.032	0.021	17.599	0.019	0.019	0.000	0.000	0.000	0.000
96	A	279	ASN	0	0.019	0.006	18.293	0.008	0.008	0.000	0.000	0.000	0.000
97	A	280	LYS	1	0.852	0.897	17.865	-0.255	-0.255	0.000	0.000	0.000	0.000
98	A	281	THR	0	0.036	0.023	19.493	0.005	0.005	0.000	0.000	0.000	0.000
99	A	282	LYS	1	0.988	0.992	22.863	-0.099	-0.099	0.000	0.000	0.000	0.000
100	A	283	LEU	0	-0.036	-0.018	16.715	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	284	LEU	0	0.020	-0.010	20.892	0.001	0.001	0.000	0.000	0.000	0.000
102	A	285	GLU	-1	-0.933	-0.949	22.939	0.101	0.101	0.000	0.000	0.000	0.000
103	A	286	ARG	1	0.826	0.913	22.810	-0.125	-0.125	0.000	0.000	0.000	0.000
104	A	287	LEU	0	-0.066	-0.026	19.171	0.003	0.003	0.000	0.000	0.000	0.000
105	A	288	ASN	0	-0.026	-0.016	23.872	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	289	SER	0	-0.009	0.001	25.554	0.001	0.001	0.000	0.000	0.000	0.000
107	A	290	PRO	0	0.007	0.017	20.836	0.000	0.000	0.000	0.000	0.000	0.000
108	A	291	PRO	0	-0.042	-0.036	21.351	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	292	GLU	-1	-0.814	-0.906	20.250	0.227	0.227	0.000	0.000	0.000	0.000
110	A	293	ILE	0	0.019	0.011	17.025	0.027	0.027	0.000	0.000	0.000	0.000
111	A	294	LEU	0	0.000	0.003	16.042	0.056	0.056	0.000	0.000	0.000	0.000
112	A	295	VAL	0	0.006	0.011	14.864	0.063	0.063	0.000	0.000	0.000	0.000
113	A	296	ASP	-1	-0.818	-0.895	14.366	0.371	0.371	0.000	0.000	0.000	0.000
114	A	297	GLY	0	0.013	0.008	12.000	0.080	0.080	0.000	0.000	0.000	0.000
115	A	298	ILE	0	-0.045	-0.026	10.186	0.206	0.206	0.000	0.000	0.000	0.000
116	A	299	LEU	0	-0.008	-0.018	9.822	0.123	0.123	0.000	0.000	0.000	0.000
117	A	300	SER	0	-0.040	0.005	9.360	0.080	0.080	0.000	0.000	0.000	0.000
118	A	301	ARG	1	0.813	0.884	5.639	-0.863	-0.863	0.000	0.000	0.000	0.000
119	A	302	PHE	0	-0.030	-0.004	5.058	0.637	0.761	0.000	-0.007	-0.117	0.000
120	A	303	THR	0	-0.084	-0.052	7.446	-0.331	-0.331	0.000	0.000	0.000	0.000
121	A	304	VAL	0	0.059	0.036	7.746	0.118	0.118	0.000	0.000	0.000	0.000
122	A	305	ILE	0	0.020	-0.008	9.814	-0.051	-0.051	0.000	0.000	0.000	0.000
123	A	306	LYS	1	0.913	0.958	13.032	-0.124	-0.124	0.000	0.000	0.000	0.000
124	A	307	PRO	0	-0.008	-0.004	15.088	0.010	0.010	0.000	0.000	0.000	0.000
125	A	308	NME	0	0.020	0.013	17.633	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	315	ACE	0	0.040	0.013	19.777	0.002	0.002	0.000	0.000	0.000	0.000
127	A	316	ARG	1	0.913	0.954	16.797	-0.143	-0.143	0.000	0.000	0.000	0.000
128	A	317	SER	0	-0.016	0.004	17.416	0.021	0.021	0.000	0.000	0.000	0.000
129	A	318	TYR	0	0.032	0.003	13.025	0.006	0.006	0.000	0.000	0.000	0.000
130	A	319	PHE	0	-0.033	-0.034	12.849	-0.036	-0.036	0.000	0.000	0.000	0.000
131	A	320	ILE	0	0.026	0.027	10.921	0.056	0.056	0.000	0.000	0.000	0.000
132	A	321	ASP	-1	-0.869	-0.917	9.125	-0.084	-0.084	0.000	0.000	0.000	0.000
133	A	322	PRO	0	0.041	-0.014	11.368	0.035	0.035	0.000	0.000	0.000	0.000
134	A	323	GLN	0	0.027	0.030	6.699	0.027	0.027	0.000	0.000	0.000	0.000
135	A	324	ASN	0	0.011	-0.018	5.701	0.308	0.308	0.000	0.000	0.000	0.000
136	A	325	GLU	-1	-0.956	-0.976	8.295	0.176	0.176	0.000	0.000	0.000	0.000
137	A	326	ASP	-1	-0.877	-0.949	11.221	0.032	0.032	0.000	0.000	0.000	0.000
138	A	327	LYS	1	0.865	0.951	3.048	-4.366	-4.127	0.038	-0.102	-0.175	0.001
139	A	328	ILE	0	-0.045	-0.013	8.931	0.045	0.045	0.000	0.000	0.000	0.000
140	A	329	LEU	0	-0.022	-0.013	11.384	-0.027	-0.027	0.000	0.000	0.000	0.000
141	A	330	CYS	0	-0.014	-0.009	10.793	-0.048	-0.048	0.000	0.000	0.000	0.000
142	A	331	TYR	0	0.020	0.016	6.472	0.105	0.105	0.000	0.000	0.000	0.000
143	A	332	ILE	0	-0.013	0.000	12.259	-0.039	-0.039	0.000	0.000	0.000	0.000
144	A	333	LEU	0	-0.012	-0.020	15.693	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	334	ALA	0	0.021	0.019	13.601	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	335	ILE	0	-0.031	-0.013	15.178	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	336	ILE	0	0.001	-0.006	17.605	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	337	MET	0	-0.055	0.006	18.585	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	338	HIS	0	-0.016	0.000	16.778	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	339	LEU	0	-0.098	-0.055	21.054	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	340	ASP	-1	-0.869	-0.931	23.564	0.072	0.072	0.000	0.000	0.000	0.000
152	A	341	ASN	0	-0.058	-0.028	24.870	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	342	PHE	0	0.060	0.012	19.399	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	343	ILE	0	-0.032	-0.016	23.924	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	344	VAL	0	0.034	0.023	22.562	0.005	0.005	0.000	0.000	0.000	0.000
156	A	345	GLU	-1	-0.838	-0.858	25.946	0.028	0.028	0.000	0.000	0.000	0.000
157	A	346	ILE	0	-0.025	-0.026	24.163	0.005	0.005	0.000	0.000	0.000	0.000
158	A	347	THR	0	-0.015	-0.011	26.885	0.004	0.004	0.000	0.000	0.000	0.000
159	A	348	PRO	0	0.046	0.026	29.283	0.002	0.002	0.000	0.000	0.000	0.000
160	A	349	LEU	0	0.064	0.049	21.860	0.004	0.004	0.000	0.000	0.000	0.000
161	A	350	ALA	0	-0.025	-0.019	24.702	0.007	0.007	0.000	0.000	0.000	0.000
162	A	351	HIS	0	0.019	0.015	25.763	0.003	0.003	0.000	0.000	0.000	0.000
163	A	352	GLU	-1	-0.838	-0.929	26.628	0.073	0.073	0.000	0.000	0.000	0.000
164	A	353	LEU	0	-0.014	-0.007	20.329	0.009	0.009	0.000	0.000	0.000	0.000
165	A	354	ASN	0	0.001	0.038	23.103	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	355	LEU	0	-0.014	-0.006	19.528	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	356	LYS	1	0.984	0.982	23.535	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	357	PRO	0	0.109	0.039	23.868	0.000	0.000	0.000	0.000	0.000	0.000
169	A	358	SER	0	-0.038	-0.021	24.556	0.001	0.001	0.000	0.000	0.000	0.000
170	A	359	LYS	1	0.972	0.996	17.559	-0.060	-0.060	0.000	0.000	0.000	0.000
171	A	360	VAL	0	0.056	0.033	19.673	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	361	VAL	0	-0.017	-0.012	20.587	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	362	SER	0	-0.053	-0.028	19.234	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	363	LEU	0	0.052	0.017	14.242	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	364	PHE	0	0.062	0.020	16.300	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	365	ARG	1	0.872	0.936	18.268	0.030	0.030	0.000	0.000	0.000	0.000
177	A	366	VAL	0	-0.019	0.000	12.765	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	367	LEU	0	-0.028	-0.010	12.718	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	368	GLY	0	0.037	0.051	15.018	0.003	0.003	0.000	0.000	0.000	0.000
180	A	369	ALA	0	0.006	0.006	17.675	0.005	0.005	0.000	0.000	0.000	0.000
181	A	370	ILE	0	-0.036	-0.018	20.533	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	371	VAL	0	-0.031	-0.022	22.831	0.009	0.009	0.000	0.000	0.000	0.000
183	A	372	LYS	1	0.911	0.949	25.600	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	373	GLY	0	0.022	0.024	29.432	0.005	0.005	0.000	0.000	0.000	0.000
185	A	374	ALA	0	0.009	0.011	32.687	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	375	THR	0	-0.040	-0.027	33.980	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	376	VAL	0	0.052	0.001	36.427	0.002	0.002	0.000	0.000	0.000	0.000
188	A	377	ALA	0	0.047	0.032	37.352	0.001	0.001	0.000	0.000	0.000	0.000
189	A	378	GLN	0	0.049	0.018	30.694	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	379	ALA	0	-0.026	-0.007	35.835	0.002	0.002	0.000	0.000	0.000	0.000
191	A	380	GLU	-1	-0.938	-0.963	38.259	0.012	0.012	0.000	0.000	0.000	0.000
192	A	381	ALA	0	-0.029	-0.008	36.099	0.002	0.002	0.000	0.000	0.000	0.000
193	A	382	PHE	0	-0.020	-0.033	30.926	0.002	0.002	0.000	0.000	0.000	0.000
194	A	383	GLY	0	0.022	0.041	36.346	0.002	0.002	0.000	0.000	0.000	0.000
195	A	384	ILE	0	-0.051	-0.019	36.060	0.000	0.000	0.000	0.000	0.000	0.000
196	A	385	PRO	0	0.030	-0.005	39.347	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	386	LYS	1	0.981	0.979	40.818	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	387	SER	0	-0.037	-0.015	41.795	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	388	THR	0	0.056	0.034	40.168	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	389	ALA	0	0.062	0.043	37.395	0.000	0.000	0.000	0.000	0.000	0.000
201	A	390	ALA	0	0.008	0.007	35.750	0.000	0.000	0.000	0.000	0.000	0.000
202	A	391	SER	0	-0.083	-0.055	34.619	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	392	TYR	0	-0.067	-0.085	32.782	0.000	0.000	0.000	0.000	0.000	0.000
204	A	393	LYS	1	0.907	0.942	28.460	0.008	0.008	0.000	0.000	0.000	0.000
205	A	394	ILE	0	0.039	0.023	27.995	0.006	0.006	0.000	0.000	0.000	0.000
206	A	395	ALA	0	-0.013	-0.006	22.625	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	396	THR	0	-0.047	-0.023	24.389	0.005	0.005	0.000	0.000	0.000	0.000
208	A	397	MET	0	0.037	0.032	17.369	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	398	LYS	1	0.893	0.926	22.177	0.013	0.013	0.000	0.000	0.000	0.000
210	A	399	VAL	-1	-0.879	-0.914	21.758	-0.024	-0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:184:ACE )