FMO DATABASE

FMODB ID: 59K3Z

Calculation Name: 2BHV-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BHV

Chain ID: A

ChEMBL ID:

UniProt ID: O24883

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	196
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1922598.4941
FMO2-HF: Nuclear repulsion	1847707.74708
FMO2-HF: Total energy	-74890.74702
FMO2-MP2: Total energy	-75109.568277

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:165:ACE )

Summations of interaction energy for fragment #1(A:165: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.
0.576	1.746	0.979	-0.912	-1.239	-0.002

Interaction energy analysis for fragmet #1(A:165:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.008

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	167	LYS	1	0.973	0.992	3.840	1.159	2.011	-0.005	-0.366	-0.482	-0.001
4	A	168	LEU	0	0.020	-0.004	5.368	0.219	0.219	0.000	0.000	0.000	0.000
5	A	169	LEU	0	-0.034	-0.001	2.561	0.011	0.139	0.567	-0.263	-0.432	0.000
6	A	170	ARG	1	0.817	0.892	6.175	0.363	0.363	0.000	0.000	0.000	0.000
7	A	171	THR	0	0.012	0.007	9.415	-0.041	-0.041	0.000	0.000	0.000	0.000
8	A	172	ILE	0	-0.030	0.000	11.304	0.071	0.071	0.000	0.000	0.000	0.000
9	A	173	THR	0	-0.015	-0.014	13.573	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	174	ALA	0	0.034	0.010	15.081	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	175	ASP	-1	-0.893	-0.951	18.351	0.045	0.045	0.000	0.000	0.000	0.000
12	A	176	LYS	1	0.910	0.965	16.147	-0.081	-0.081	0.000	0.000	0.000	0.000
13	A	177	MET	0	-0.043	-0.018	19.723	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	178	ILE	0	-0.013	-0.017	20.288	0.006	0.006	0.000	0.000	0.000	0.000
15	A	179	PRO	0	-0.010	0.024	23.258	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	180	ALA	0	0.021	-0.002	26.511	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	181	PHE	0	0.028	0.026	28.908	0.002	0.002	0.000	0.000	0.000	0.000
18	A	182	LEU	0	-0.015	-0.009	32.597	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	183	ILE	0	-0.015	-0.009	33.094	0.001	0.001	0.000	0.000	0.000	0.000
20	A	184	THR	0	-0.058	-0.015	36.558	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	185	PRO	0	0.023	0.016	38.080	0.000	0.000	0.000	0.000	0.000	0.000
22	A	186	ILE	0	0.022	0.007	35.985	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	187	SER	0	-0.033	-0.024	40.561	0.001	0.001	0.000	0.000	0.000	0.000
24	A	188	SER	0	0.065	0.036	43.472	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	189	GLN	0	-0.017	-0.007	45.061	0.000	0.000	0.000	0.000	0.000	0.000
26	A	190	ILE	0	-0.031	-0.017	43.656	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	191	ALA	0	0.030	0.037	41.578	0.000	0.000	0.000	0.000	0.000	0.000
28	A	192	GLY	0	0.010	-0.008	40.424	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	193	LYS	1	0.938	0.978	35.536	0.026	0.026	0.000	0.000	0.000	0.000
30	A	194	VAL	0	0.019	0.014	33.394	0.002	0.002	0.000	0.000	0.000	0.000
31	A	195	ILE	0	-0.004	-0.010	32.422	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	196	ALA	0	0.037	0.030	29.935	0.003	0.003	0.000	0.000	0.000	0.000
33	A	197	GLN	0	-0.013	-0.012	29.292	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	198	VAL	0	0.004	0.010	23.070	0.004	0.004	0.000	0.000	0.000	0.000
35	A	199	GLU	-1	-0.841	-0.933	26.517	0.020	0.020	0.000	0.000	0.000	0.000
36	A	200	SER	0	-0.079	-0.057	23.289	0.006	0.006	0.000	0.000	0.000	0.000
37	A	201	ASP	-1	-0.813	-0.901	18.983	0.022	0.022	0.000	0.000	0.000	0.000
38	A	202	ILE	0	-0.050	-0.015	16.886	0.015	0.015	0.000	0.000	0.000	0.000
39	A	203	PHE	0	-0.014	-0.018	13.417	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	204	ALA	0	-0.019	-0.009	9.854	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	205	HIS	0	-0.010	-0.001	8.864	0.022	0.022	0.000	0.000	0.000	0.000
42	A	206	MET	0	0.016	0.015	2.664	-0.391	-0.201	0.417	-0.283	-0.325	-0.001
43	A	207	GLY	0	-0.009	-0.002	7.505	-0.107	-0.107	0.000	0.000	0.000	0.000
44	A	208	LYS	1	0.969	0.961	8.065	-0.333	-0.333	0.000	0.000	0.000	0.000
45	A	209	ALA	0	0.013	0.021	10.421	-0.039	-0.039	0.000	0.000	0.000	0.000
46	A	210	VAL	0	0.019	0.011	12.080	0.019	0.019	0.000	0.000	0.000	0.000
47	A	211	LEU	0	-0.067	-0.012	11.804	-0.029	-0.029	0.000	0.000	0.000	0.000
48	A	212	ILE	0	0.008	0.005	15.701	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	213	PRO	0	0.032	0.024	19.347	0.017	0.017	0.000	0.000	0.000	0.000
50	A	214	LYS	1	0.985	1.020	21.276	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	215	GLY	0	-0.039	-0.015	24.267	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	216	SER	0	-0.036	-0.062	23.606	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	217	LYS	1	0.917	0.972	26.093	0.022	0.022	0.000	0.000	0.000	0.000
54	A	218	VAL	0	0.014	0.011	25.886	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	219	ILE	0	-0.021	-0.017	28.165	0.005	0.005	0.000	0.000	0.000	0.000
56	A	220	GLY	0	0.047	0.014	29.881	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	221	TYR	0	-0.055	-0.028	32.029	0.001	0.001	0.000	0.000	0.000	0.000
58	A	222	TYR	0	0.028	0.011	34.642	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	223	SER	0	0.009	-0.007	37.069	0.000	0.000	0.000	0.000	0.000	0.000
60	A	224	ASN	0	0.041	0.030	39.590	0.001	0.001	0.000	0.000	0.000	0.000
61	A	225	ASN	0	-0.034	-0.011	40.905	0.000	0.000	0.000	0.000	0.000	0.000
62	A	226	ASN	0	0.044	-0.001	43.170	0.002	0.002	0.000	0.000	0.000	0.000
63	A	227	LYS	1	0.952	0.984	44.759	0.008	0.008	0.000	0.000	0.000	0.000
64	A	228	MET	0	-0.056	-0.026	47.194	0.001	0.001	0.000	0.000	0.000	0.000
65	A	229	GLY	0	0.058	0.055	49.746	0.000	0.000	0.000	0.000	0.000	0.000
66	A	230	GLU	-1	-1.011	-0.998	43.024	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	231	TYR	0	-0.004	-0.006	39.878	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	232	ARG	1	0.927	0.957	37.794	0.011	0.011	0.000	0.000	0.000	0.000
69	A	233	LEU	0	-0.060	-0.016	36.581	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	234	ASP	-1	-0.860	-0.918	35.060	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	235	ILE	0	0.000	-0.020	31.682	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	236	VAL	0	0.011	0.013	29.751	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	237	TRP	0	0.003	-0.026	26.881	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	238	SER	0	-0.029	-0.002	27.114	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	239	ARG	1	0.994	0.991	25.679	0.044	0.044	0.000	0.000	0.000	0.000
76	A	240	ILE	0	0.020	0.020	21.768	0.010	0.010	0.000	0.000	0.000	0.000
77	A	241	ILE	0	-0.023	0.001	24.648	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	242	THR	0	0.023	0.008	21.131	0.009	0.009	0.000	0.000	0.000	0.000
79	A	243	PRO	0	0.021	0.006	24.148	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	244	HIS	0	0.011	0.001	23.866	0.001	0.001	0.000	0.000	0.000	0.000
81	A	245	GLY	0	-0.004	0.015	26.154	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	246	ILE	0	-0.058	-0.022	19.626	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	247	ASN	0	-0.020	-0.032	24.019	0.011	0.011	0.000	0.000	0.000	0.000
84	A	248	ILE	0	0.020	0.011	19.228	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	249	MET	0	-0.009	-0.012	22.383	0.018	0.018	0.000	0.000	0.000	0.000
86	A	250	LEU	0	-0.022	-0.006	21.557	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	251	THR	0	-0.023	-0.036	24.056	0.000	0.000	0.000	0.000	0.000	0.000
88	A	252	ASN	0	0.017	-0.003	27.359	0.003	0.003	0.000	0.000	0.000	0.000
89	A	253	ALA	0	0.021	0.000	29.707	0.004	0.004	0.000	0.000	0.000	0.000
90	A	254	NME	0	0.000	0.030	33.044	0.003	0.003	0.000	0.000	0.000	0.000
91	A	260	ACE	0	0.022	0.001	43.256	0.000	0.000	0.000	0.000	0.000	0.000
92	A	261	TYR	0	0.005	-0.010	39.020	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	262	ASN	0	0.056	0.021	39.954	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	263	GLY	0	0.025	0.023	40.810	0.000	0.000	0.000	0.000	0.000	0.000
95	A	264	LEU	0	-0.007	-0.002	35.749	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	265	VAL	0	0.026	0.008	35.524	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	266	GLY	0	0.025	0.019	35.839	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	267	GLU	-1	-0.848	-0.934	36.150	-0.041	-0.041	0.000	0.000	0.000	0.000
99	A	268	LEU	0	-0.109	-0.047	31.921	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	269	ILE	0	-0.001	0.003	31.710	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	270	GLU	-1	-0.902	-0.940	32.427	-0.037	-0.037	0.000	0.000	0.000	0.000
102	A	271	ARG	1	0.887	0.931	29.526	0.056	0.056	0.000	0.000	0.000	0.000
103	A	272	ASN	0	-0.082	-0.040	27.852	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	273	PHE	0	-0.005	-0.006	28.032	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	274	GLN	0	-0.021	-0.008	30.133	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	275	ARG	1	0.879	0.956	25.061	0.086	0.086	0.000	0.000	0.000	0.000
107	A	276	TYR	0	0.011	-0.015	21.851	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	277	GLY	0	0.073	0.056	25.445	0.004	0.004	0.000	0.000	0.000	0.000
109	A	278	VAL	0	-0.047	-0.034	25.046	0.007	0.007	0.000	0.000	0.000	0.000
110	A	279	PRO	0	0.009	0.020	28.089	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	280	LEU	0	0.027	-0.003	28.850	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	281	LEU	0	0.011	0.013	23.108	0.003	0.003	0.000	0.000	0.000	0.000
113	A	282	LEU	0	-0.037	-0.018	22.367	0.001	0.001	0.000	0.000	0.000	0.000
114	A	283	SER	0	0.020	0.015	25.511	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	284	THR	0	-0.013	-0.009	27.408	0.000	0.000	0.000	0.000	0.000	0.000
116	A	285	LEU	0	0.037	0.013	27.195	0.000	0.000	0.000	0.000	0.000	0.000
117	A	286	THR	0	0.010	0.000	30.863	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	287	ASN	0	-0.017	-0.003	30.645	0.005	0.005	0.000	0.000	0.000	0.000
119	A	288	GLY	0	0.046	0.029	32.815	0.001	0.001	0.000	0.000	0.000	0.000
120	A	289	LEU	0	-0.007	-0.009	35.368	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	290	LEU	0	0.028	0.004	38.258	0.001	0.001	0.000	0.000	0.000	0.000
122	A	291	ILE	0	-0.013	-0.002	40.301	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	292	GLY	0	-0.043	-0.007	43.563	0.001	0.001	0.000	0.000	0.000	0.000
124	A	293	ILE	0	0.001	-0.009	46.356	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	294	THR	0	0.011	0.016	49.150	0.000	0.000	0.000	0.000	0.000	0.000
126	A	295	SER	0	0.015	-0.015	52.152	0.000	0.000	0.000	0.000	0.000	0.000
127	A	296	ALA	0	-0.032	-0.013	54.855	0.000	0.000	0.000	0.000	0.000	0.000
128	A	297	NME	0	0.051	0.038	53.718	0.000	0.000	0.000	0.000	0.000	0.000
129	A	309	ACE	0	0.018	-0.005	72.086	0.000	0.000	0.000	0.000	0.000	0.000
130	A	310	PHE	0	-0.037	-0.029	70.165	0.000	0.000	0.000	0.000	0.000	0.000
131	A	311	GLY	0	0.037	0.042	72.081	0.000	0.000	0.000	0.000	0.000	0.000
132	A	312	ASP	-1	-0.829	-0.916	68.015	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	313	TYR	0	-0.068	-0.057	65.166	0.000	0.000	0.000	0.000	0.000	0.000
134	A	314	LEU	0	0.010	0.005	70.106	0.000	0.000	0.000	0.000	0.000	0.000
135	A	315	LEU	0	0.032	0.015	72.802	0.000	0.000	0.000	0.000	0.000	0.000
136	A	316	MET	0	0.032	0.025	66.328	0.000	0.000	0.000	0.000	0.000	0.000
137	A	317	GLN	0	0.023	-0.008	71.880	0.000	0.000	0.000	0.000	0.000	0.000
138	A	318	LEU	0	0.031	0.008	73.860	0.000	0.000	0.000	0.000	0.000	0.000
139	A	319	MET	0	-0.055	0.004	73.345	0.000	0.000	0.000	0.000	0.000	0.000
140	A	320	ARG	1	0.859	0.911	68.504	0.004	0.004	0.000	0.000	0.000	0.000
141	A	321	GLN	0	-0.012	-0.021	68.685	0.000	0.000	0.000	0.000	0.000	0.000
142	A	322	SER	0	0.018	0.027	73.251	0.000	0.000	0.000	0.000	0.000	0.000
143	A	323	GLY	0	0.042	0.033	76.979	0.000	0.000	0.000	0.000	0.000	0.000
144	A	324	MET	0	-0.029	-0.017	68.962	0.000	0.000	0.000	0.000	0.000	0.000
145	A	325	GLY	0	0.008	0.016	72.447	0.000	0.000	0.000	0.000	0.000	0.000
146	A	326	ILE	0	0.085	0.009	71.498	0.000	0.000	0.000	0.000	0.000	0.000
147	A	327	ASN	0	0.039	0.011	67.848	0.000	0.000	0.000	0.000	0.000	0.000
148	A	328	GLN	0	-0.020	-0.010	66.533	0.000	0.000	0.000	0.000	0.000	0.000
149	A	329	VAL	0	0.017	0.022	67.200	0.000	0.000	0.000	0.000	0.000	0.000
150	A	330	VAL	0	0.027	0.022	65.897	0.000	0.000	0.000	0.000	0.000	0.000
151	A	331	ASN	0	0.002	-0.008	63.072	0.000	0.000	0.000	0.000	0.000	0.000
152	A	332	GLN	0	-0.031	0.004	61.669	0.000	0.000	0.000	0.000	0.000	0.000
153	A	333	ILE	0	0.023	0.011	62.583	0.000	0.000	0.000	0.000	0.000	0.000
154	A	334	LEU	0	-0.006	-0.011	60.830	0.000	0.000	0.000	0.000	0.000	0.000
155	A	335	ARG	1	0.953	0.963	57.636	0.000	0.000	0.000	0.000	0.000	0.000
156	A	336	ASP	-1	-0.891	-0.963	57.691	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	337	LYS	1	0.913	0.966	58.639	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	338	SER	0	-0.088	-0.024	53.668	0.000	0.000	0.000	0.000	0.000	0.000
159	A	339	LYS	1	0.943	0.983	53.493	0.003	0.003	0.000	0.000	0.000	0.000
160	A	340	ILE	0	0.001	-0.007	53.440	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	341	ALA	0	0.030	0.019	49.225	0.001	0.001	0.000	0.000	0.000	0.000
162	A	342	PRO	0	-0.020	-0.001	49.141	0.000	0.000	0.000	0.000	0.000	0.000
163	A	343	ILE	0	-0.005	-0.006	48.596	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	344	VAL	0	-0.025	-0.019	43.605	0.001	0.001	0.000	0.000	0.000	0.000
165	A	345	VAL	0	0.001	-0.016	44.103	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	346	ILE	0	-0.007	0.000	37.967	0.002	0.002	0.000	0.000	0.000	0.000
167	A	347	ARG	1	0.953	0.966	40.735	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	348	GLU	-1	-0.852	-0.908	38.833	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	349	GLY	0	-0.028	-0.025	37.521	0.001	0.001	0.000	0.000	0.000	0.000
170	A	350	SER	0	-0.084	-0.049	36.945	0.003	0.003	0.000	0.000	0.000	0.000
171	A	351	ARG	1	0.875	0.927	32.136	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	352	VAL	0	-0.041	-0.022	29.671	0.000	0.000	0.000	0.000	0.000	0.000
173	A	353	PHE	0	0.017	0.010	26.189	0.003	0.003	0.000	0.000	0.000	0.000
174	A	354	ILE	0	-0.010	-0.007	24.384	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	355	SER	0	0.044	0.019	23.096	0.007	0.007	0.000	0.000	0.000	0.000
176	A	356	PRO	0	-0.018	-0.002	19.043	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	357	ASN	0	0.015	0.013	21.664	0.015	0.015	0.000	0.000	0.000	0.000
178	A	358	THR	0	0.010	0.000	17.995	0.001	0.001	0.000	0.000	0.000	0.000
179	A	359	ASP	-1	-0.835	-0.905	13.754	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	360	ILE	0	-0.030	-0.014	15.595	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	361	PHE	0	-0.033	-0.027	9.484	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	362	PHE	0	0.036	0.010	12.896	0.024	0.024	0.000	0.000	0.000	0.000
183	A	363	PRO	0	0.083	0.057	13.058	-0.051	-0.051	0.000	0.000	0.000	0.000
184	A	364	ILE	0	-0.022	-0.027	11.486	0.043	0.043	0.000	0.000	0.000	0.000
185	A	365	PRO	0	-0.018	0.000	14.891	0.007	0.007	0.000	0.000	0.000	0.000
186	A	366	ARG	1	0.963	0.976	18.621	0.179	0.179	0.000	0.000	0.000	0.000
187	A	367	GLU	-1	-0.916	-0.955	21.159	-0.107	-0.107	0.000	0.000	0.000	0.000
188	A	368	ASN	0	-0.048	-0.029	23.476	0.003	0.003	0.000	0.000	0.000	0.000
189	A	369	GLU	-1	-0.876	-0.923	22.993	-0.090	-0.090	0.000	0.000	0.000	0.000
190	A	370	VAL	0	-0.036	-0.027	17.476	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	371	ILE	0	0.007	0.006	19.936	0.020	0.020	0.000	0.000	0.000	0.000
192	A	372	ALA	0	-0.028	-0.008	17.890	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	373	GLU	-1	-0.919	-0.961	15.680	-0.307	-0.307	0.000	0.000	0.000	0.000
194	A	374	PHE	0	-0.025	-0.015	16.704	0.000	0.000	0.000	0.000	0.000	0.000
195	A	375	LEU	0	-0.033	-0.027	12.965	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	376	LYS	0	-0.019	0.015	16.552	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:165:ACE )