FMO DATABASE

FMODB ID: Z6VJN

Calculation Name: 2F6I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F6I

Chain ID: A

ChEMBL ID:

UniProt ID: O97252

Base Structure: X-ray

Registration Date: 2023-06-22

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	182
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2041742.53945
FMO2-HF: Nuclear repulsion	1968279.118682
FMO2-HF: Total energy	-73463.420768
FMO2-MP2: Total energy	-73678.783375

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:177:HIS)

Summations of interaction energy for fragment #1(A:177:HIS)

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.
-7.318	-3.352	1.726	-2.056	-3.636	0.001

Interaction energy analysis for fragmet #1(A:177:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.009

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	179	ASP	-1	-0.871	-0.915	2.663	-10.887	-7.188	1.722	-1.990	-3.431	0.001
4	A	180	ILE	0	-0.024	-0.013	4.413	-1.197	-0.930	0.004	-0.066	-0.205	0.000
5	A	181	LYS	1	0.821	0.911	6.018	2.318	2.318	0.000	0.000	0.000	0.000
6	A	182	ASP	-1	-0.762	-0.874	10.756	-0.128	-0.128	0.000	0.000	0.000	0.000
7	A	183	MET	0	0.010	-0.002	12.919	0.052	0.052	0.000	0.000	0.000	0.000
8	A	184	LYS	1	0.919	0.962	14.862	0.045	0.045	0.000	0.000	0.000	0.000
9	A	185	LYS	1	0.944	0.963	14.119	0.712	0.712	0.000	0.000	0.000	0.000
10	A	186	ASP	-1	-0.804	-0.936	10.791	-1.100	-1.100	0.000	0.000	0.000	0.000
11	A	187	VAL	0	0.015	0.025	11.545	-0.176	-0.176	0.000	0.000	0.000	0.000
12	A	188	LYS	1	0.937	0.963	12.879	0.167	0.167	0.000	0.000	0.000	0.000
13	A	189	LEU	0	0.019	0.023	11.214	-0.062	-0.062	0.000	0.000	0.000	0.000
14	A	190	PHE	0	-0.011	-0.013	5.977	-0.126	-0.126	0.000	0.000	0.000	0.000
15	A	191	PHE	0	-0.027	-0.029	10.128	-0.094	-0.094	0.000	0.000	0.000	0.000
16	A	192	PHE	0	0.039	0.040	12.860	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	193	LYS	1	0.950	0.968	8.871	2.357	2.357	0.000	0.000	0.000	0.000
18	A	194	LYS	1	0.883	0.954	7.833	1.234	1.234	0.000	0.000	0.000	0.000
19	A	195	ARG	1	0.831	0.930	12.569	0.722	0.722	0.000	0.000	0.000	0.000
20	A	196	ILE	0	-0.051	-0.015	13.995	0.109	0.109	0.000	0.000	0.000	0.000
21	A	197	ILE	0	0.039	0.012	16.813	-0.045	-0.045	0.000	0.000	0.000	0.000
22	A	198	TYR	0	-0.057	-0.042	15.454	0.071	0.071	0.000	0.000	0.000	0.000
23	A	199	LEU	0	0.032	0.036	21.614	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	200	THR	0	-0.081	-0.068	23.240	0.017	0.017	0.000	0.000	0.000	0.000
25	A	201	ASP	-1	-0.860	-0.934	25.972	-0.109	-0.109	0.000	0.000	0.000	0.000
26	A	202	GLU	-1	-0.910	-0.929	28.820	-0.097	-0.097	0.000	0.000	0.000	0.000
27	A	203	ILE	0	-0.027	-0.014	31.297	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	204	ASN	0	0.054	0.025	32.185	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	205	LYS	1	0.954	0.967	32.891	0.154	0.154	0.000	0.000	0.000	0.000
30	A	206	LYS	1	0.936	0.973	26.560	0.216	0.216	0.000	0.000	0.000	0.000
31	A	207	THR	0	0.004	-0.006	28.053	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	208	ALA	0	0.021	0.016	27.975	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	209	ASP	-1	-0.915	-0.952	29.161	-0.300	-0.300	0.000	0.000	0.000	0.000
34	A	210	GLU	-1	-0.908	-0.943	24.595	-0.319	-0.319	0.000	0.000	0.000	0.000
35	A	211	LEU	0	-0.023	-0.015	24.038	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	212	ILE	0	0.034	0.012	25.197	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	213	SER	0	-0.017	-0.020	24.825	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	214	GLN	0	-0.066	-0.045	20.425	-0.043	-0.043	0.000	0.000	0.000	0.000
39	A	215	LEU	0	0.004	0.008	21.752	-0.045	-0.045	0.000	0.000	0.000	0.000
40	A	216	LEU	0	0.031	0.016	23.697	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	217	TYR	0	-0.019	-0.007	16.066	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	218	LEU	0	-0.013	-0.022	17.141	-0.052	-0.052	0.000	0.000	0.000	0.000
43	A	219	ASP	-1	-0.775	-0.864	20.288	-0.409	-0.409	0.000	0.000	0.000	0.000
44	A	220	ASN	0	-0.041	-0.010	22.559	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	221	ILE	0	-0.060	-0.006	16.552	-0.028	-0.028	0.000	0.000	0.000	0.000
46	A	222	ASN	0	-0.010	-0.019	17.155	0.059	0.059	0.000	0.000	0.000	0.000
47	A	223	HIS	0	0.013	0.002	21.045	0.034	0.034	0.000	0.000	0.000	0.000
48	A	224	ASN	0	-0.015	0.001	17.796	0.077	0.077	0.000	0.000	0.000	0.000
49	A	225	ASP	-1	-0.775	-0.879	21.069	-0.297	-0.297	0.000	0.000	0.000	0.000
50	A	226	ILE	0	0.002	0.018	19.630	-0.060	-0.060	0.000	0.000	0.000	0.000
51	A	227	LYS	1	0.902	0.963	16.943	0.311	0.311	0.000	0.000	0.000	0.000
52	A	228	ILE	0	0.026	0.006	20.256	-0.033	-0.033	0.000	0.000	0.000	0.000
53	A	229	TYR	0	-0.039	-0.019	17.302	0.026	0.026	0.000	0.000	0.000	0.000
54	A	230	ILE	0	-0.009	-0.016	22.776	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	231	ASN	0	0.013	-0.001	25.795	0.026	0.026	0.000	0.000	0.000	0.000
56	A	232	SER	0	0.010	-0.007	27.610	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	233	PRO	0	0.045	0.027	30.632	0.004	0.004	0.000	0.000	0.000	0.000
58	A	234	GLY	0	0.043	0.018	33.449	0.003	0.003	0.000	0.000	0.000	0.000
59	A	235	GLY	0	0.071	0.035	34.717	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	236	SER	0	-0.014	-0.016	36.669	0.008	0.008	0.000	0.000	0.000	0.000
61	A	237	ILE	0	0.023	0.000	37.337	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	238	ASN	0	0.020	0.018	38.741	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	239	GLU	-1	-0.852	-0.942	34.370	-0.175	-0.175	0.000	0.000	0.000	0.000
64	A	240	GLY	0	0.002	-0.007	34.156	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	241	LEU	0	0.002	-0.018	34.636	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	242	ALA	0	0.040	0.041	34.526	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	243	ILE	0	-0.030	-0.016	29.393	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	244	LEU	0	-0.021	-0.011	31.391	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	245	ASP	-1	-0.878	-0.935	33.570	-0.173	-0.173	0.000	0.000	0.000	0.000
70	A	246	ILE	0	-0.043	-0.038	28.499	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	247	PHE	0	-0.032	-0.040	27.378	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	248	ASN	0	-0.056	-0.031	29.788	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	249	TYR	0	-0.078	0.004	31.356	0.005	0.005	0.000	0.000	0.000	0.000
74	A	250	ILE	0	-0.069	-0.031	25.261	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	251	LYS	1	0.930	0.953	27.454	0.292	0.292	0.000	0.000	0.000	0.000
76	A	252	SER	0	-0.073	-0.056	23.397	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	253	ASP	-1	-0.828	-0.904	25.359	-0.214	-0.214	0.000	0.000	0.000	0.000
78	A	254	ILE	0	0.016	0.000	24.424	-0.028	-0.028	0.000	0.000	0.000	0.000
79	A	255	GLN	0	-0.111	-0.054	21.822	0.043	0.043	0.000	0.000	0.000	0.000
80	A	256	THR	0	-0.008	-0.005	24.246	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	257	ILE	0	-0.019	-0.012	21.123	0.020	0.020	0.000	0.000	0.000	0.000
82	A	258	SER	0	0.050	0.037	24.823	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	259	PHE	0	-0.065	-0.052	21.588	0.019	0.019	0.000	0.000	0.000	0.000
84	A	260	GLY	0	0.010	0.013	26.575	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	261	LEU	0	0.016	0.004	28.632	0.007	0.007	0.000	0.000	0.000	0.000
86	A	262	VAL	0	0.004	-0.005	29.986	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	263	ALA	0	0.015	0.008	32.608	0.008	0.008	0.000	0.000	0.000	0.000
88	A	264	SER	0	0.057	0.038	35.632	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	265	MET	0	0.017	-0.002	35.213	0.001	0.001	0.000	0.000	0.000	0.000
90	A	266	ALA	0	-0.012	0.022	31.658	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	267	SER	0	-0.002	-0.024	32.414	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	268	VAL	0	0.017	0.014	34.458	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	269	ILE	0	0.004	0.006	29.493	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	270	LEU	0	-0.028	-0.003	28.929	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	271	ALA	0	0.020	0.003	31.190	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	272	SER	0	-0.068	-0.038	31.854	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	273	GLY	0	0.008	0.015	29.469	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	274	LYS	1	0.870	0.940	28.461	0.204	0.204	0.000	0.000	0.000	0.000
99	A	275	LYS	1	0.927	0.962	30.240	0.124	0.124	0.000	0.000	0.000	0.000
100	A	276	GLY	0	-0.009	-0.009	31.209	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	277	LYS	1	0.752	0.850	25.376	0.225	0.225	0.000	0.000	0.000	0.000
102	A	278	ARG	1	0.775	0.924	26.891	0.086	0.086	0.000	0.000	0.000	0.000
103	A	279	LYS	1	0.968	0.976	22.867	0.111	0.111	0.000	0.000	0.000	0.000
104	A	280	SER	0	0.057	0.022	27.252	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	281	LEU	0	-0.049	-0.010	22.505	0.013	0.013	0.000	0.000	0.000	0.000
106	A	282	PRO	0	0.052	0.011	26.409	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	283	ASN	0	-0.021	-0.024	28.382	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	284	CYS	0	-0.069	0.012	28.935	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	285	ARG	1	0.901	0.965	30.614	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	286	ILE	0	0.022	-0.004	31.954	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	287	MET	0	0.022	0.038	35.365	0.007	0.007	0.000	0.000	0.000	0.000
112	A	288	ILE	0	0.035	0.015	37.943	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	289	HIS	0	0.089	0.060	40.550	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	290	GLN	0	-0.018	-0.035	40.166	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	291	PRO	0	-0.001	0.006	37.268	0.003	0.003	0.000	0.000	0.000	0.000
116	A	292	LEU	0	-0.008	-0.002	35.862	0.005	0.005	0.000	0.000	0.000	0.000
117	A	293	GLY	0	0.042	0.039	40.236	0.000	0.000	0.000	0.000	0.000	0.000
118	A	294	ASN	0	-0.083	-0.051	42.758	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	295	ALA	0	-0.031	-0.009	44.578	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	296	PHE	0	0.036	0.026	40.252	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	305	GLN	0	0.030	0.006	49.826	0.003	0.003	0.000	0.000	0.000	0.000
122	A	306	THR	0	0.086	0.028	50.763	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	307	LYS	1	0.981	0.979	51.843	0.059	0.059	0.000	0.000	0.000	0.000
124	A	308	GLU	-1	-0.868	-0.928	46.945	-0.094	-0.094	0.000	0.000	0.000	0.000
125	A	309	ILE	0	-0.028	-0.008	46.960	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	310	LEU	0	-0.026	-0.022	47.522	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	311	TYR	0	-0.003	0.005	46.127	0.002	0.002	0.000	0.000	0.000	0.000
128	A	312	LEU	0	0.037	0.012	43.058	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	313	LYS	1	0.940	0.982	44.200	0.056	0.056	0.000	0.000	0.000	0.000
130	A	314	LYS	1	1.017	1.014	45.478	0.067	0.067	0.000	0.000	0.000	0.000
131	A	315	LEU	0	-0.019	0.000	43.039	0.001	0.001	0.000	0.000	0.000	0.000
132	A	316	LEU	0	0.001	0.001	39.799	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	317	TYR	0	0.015	-0.011	42.008	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	318	HIS	0	-0.010	-0.008	44.216	0.003	0.003	0.000	0.000	0.000	0.000
135	A	319	TYR	0	0.027	0.018	39.330	0.000	0.000	0.000	0.000	0.000	0.000
136	A	320	LEU	0	0.027	0.017	38.277	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	321	SER	0	-0.038	-0.016	40.633	0.002	0.002	0.000	0.000	0.000	0.000
138	A	322	SER	0	-0.040	-0.024	41.076	0.000	0.000	0.000	0.000	0.000	0.000
139	A	323	PHE	0	-0.038	-0.028	36.591	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	324	THR	0	-0.058	-0.046	38.346	0.002	0.002	0.000	0.000	0.000	0.000
141	A	325	ASN	0	-0.052	-0.022	40.327	0.003	0.003	0.000	0.000	0.000	0.000
142	A	326	GLN	0	0.014	0.029	43.032	0.007	0.007	0.000	0.000	0.000	0.000
143	A	327	THR	0	0.047	0.041	45.392	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	328	VAL	0	0.062	0.012	47.281	0.000	0.000	0.000	0.000	0.000	0.000
145	A	329	GLU	-1	-0.888	-0.946	48.689	-0.049	-0.049	0.000	0.000	0.000	0.000
146	A	330	THR	0	-0.046	-0.033	46.719	0.005	0.005	0.000	0.000	0.000	0.000
147	A	331	ILE	0	-0.020	0.001	43.019	0.002	0.002	0.000	0.000	0.000	0.000
148	A	332	GLU	-1	-0.912	-0.952	46.061	-0.050	-0.050	0.000	0.000	0.000	0.000
149	A	333	LYS	1	0.865	0.951	48.224	0.034	0.034	0.000	0.000	0.000	0.000
150	A	334	ASP	-1	-0.825	-0.921	44.737	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	335	SER	0	-0.052	-0.029	44.671	0.001	0.001	0.000	0.000	0.000	0.000
152	A	336	ASP	-1	-0.913	-0.959	45.653	-0.039	-0.039	0.000	0.000	0.000	0.000
153	A	337	ARG	1	0.797	0.915	46.492	0.022	0.022	0.000	0.000	0.000	0.000
154	A	338	ASP	-1	-0.928	-0.958	44.436	-0.022	-0.022	0.000	0.000	0.000	0.000
155	A	339	TYR	0	-0.029	-0.024	42.898	0.004	0.004	0.000	0.000	0.000	0.000
156	A	340	TYR	0	-0.041	-0.034	38.106	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	341	MET	0	-0.025	0.008	37.821	0.003	0.003	0.000	0.000	0.000	0.000
158	A	342	ASN	0	-0.022	-0.005	35.443	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	343	ALA	0	0.080	0.020	31.495	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	344	LEU	0	0.019	0.005	33.441	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	345	GLU	-1	-0.841	-0.932	35.837	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	346	ALA	0	0.042	0.019	34.542	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	347	LYS	1	0.887	0.948	33.368	0.010	0.010	0.000	0.000	0.000	0.000
164	A	348	GLN	0	-0.069	-0.038	35.977	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	349	TYR	0	-0.028	-0.033	39.082	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	350	GLY	0	0.049	0.024	38.087	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	351	ILE	0	-0.046	-0.026	33.833	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	352	ILE	0	-0.045	-0.021	30.836	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	353	ASP	-1	-0.770	-0.875	30.898	-0.091	-0.091	0.000	0.000	0.000	0.000
170	A	354	GLU	-1	-0.992	-1.014	27.088	-0.023	-0.023	0.000	0.000	0.000	0.000
171	A	355	VAL	0	-0.007	0.001	29.355	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	356	ILE	0	-0.026	-0.014	22.801	0.004	0.004	0.000	0.000	0.000	0.000
173	A	357	GLU	-1	-0.834	-0.905	26.297	0.090	0.090	0.000	0.000	0.000	0.000
174	A	358	THR	0	-0.072	-0.054	23.286	0.015	0.015	0.000	0.000	0.000	0.000
175	A	359	LYS	1	0.928	0.947	19.293	-0.336	-0.336	0.000	0.000	0.000	0.000
176	A	360	LEU	0	-0.022	-0.005	24.971	0.010	0.010	0.000	0.000	0.000	0.000
177	A	361	PRO	0	0.049	0.043	27.703	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	362	HIS	0	0.030	0.017	30.913	0.006	0.006	0.000	0.000	0.000	0.000
179	A	363	PRO	0	-0.003	-0.016	33.036	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	364	TYR	0	-0.020	-0.018	36.436	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	365	PHE	0	-0.034	-0.003	32.486	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	366	ASN	0	0.007	0.007	34.531	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:177:HIS)