FMO DATABASE

FMODB ID: R98Z8

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2042280.926185
FMO2-HF: Nuclear repulsion	1968816.519843
FMO2-HF: Total energy	-73464.406342
FMO2-MP2: Total energy	-73679.740084

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.
-18.324	-12.362	3.654	-3.859	-5.757	-0.022

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 : -0.016 / q_NPA : -0.012

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	-0.836	-0.895	2.458	-22.159	-16.509	3.648	-3.777	-5.521	-0.022
4	A	180	ILE	0	-0.072	-0.044	4.432	-1.226	-0.914	0.006	-0.082	-0.236	0.000
5	A	181	LYS	1	0.847	0.916	6.043	3.099	3.099	0.000	0.000	0.000	0.000
6	A	182	ASP	-1	-0.797	-0.909	10.640	-0.070	-0.070	0.000	0.000	0.000	0.000
7	A	183	MET	0	0.002	-0.002	12.876	0.081	0.081	0.000	0.000	0.000	0.000
8	A	184	LYS	1	0.940	0.970	14.862	0.017	0.017	0.000	0.000	0.000	0.000
9	A	185	LYS	1	0.938	0.968	14.066	0.731	0.731	0.000	0.000	0.000	0.000
10	A	186	ASP	-1	-0.787	-0.909	10.791	-1.121	-1.121	0.000	0.000	0.000	0.000
11	A	187	VAL	0	0.016	0.024	11.663	-0.139	-0.139	0.000	0.000	0.000	0.000
12	A	188	LYS	1	0.941	0.969	13.083	0.103	0.103	0.000	0.000	0.000	0.000
13	A	189	LEU	0	0.026	0.026	11.608	-0.063	-0.063	0.000	0.000	0.000	0.000
14	A	190	PHE	0	0.002	-0.011	5.843	-0.095	-0.095	0.000	0.000	0.000	0.000
15	A	191	PHE	0	-0.027	-0.025	10.351	-0.054	-0.054	0.000	0.000	0.000	0.000
16	A	192	PHE	0	0.049	0.043	13.172	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	193	LYS	1	0.954	0.972	8.866	2.290	2.290	0.000	0.000	0.000	0.000
18	A	194	LYS	1	0.853	0.941	7.184	0.909	0.909	0.000	0.000	0.000	0.000
19	A	195	ARG	1	0.807	0.905	12.942	0.611	0.611	0.000	0.000	0.000	0.000
20	A	196	ILE	0	-0.044	-0.014	14.063	0.099	0.099	0.000	0.000	0.000	0.000
21	A	197	ILE	0	0.033	0.009	17.129	-0.041	-0.041	0.000	0.000	0.000	0.000
22	A	198	TYR	0	-0.050	-0.042	15.424	0.068	0.068	0.000	0.000	0.000	0.000
23	A	199	LEU	0	0.033	0.035	21.845	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	200	THR	0	-0.087	-0.075	23.134	0.020	0.020	0.000	0.000	0.000	0.000
25	A	201	ASP	-1	-0.827	-0.903	26.028	-0.078	-0.078	0.000	0.000	0.000	0.000
26	A	202	GLU	-1	-0.863	-0.893	28.941	-0.080	-0.080	0.000	0.000	0.000	0.000
27	A	203	ILE	0	-0.041	-0.019	31.481	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	204	ASN	0	0.000	-0.023	32.385	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	205	LYS	1	0.863	0.910	33.089	0.141	0.141	0.000	0.000	0.000	0.000
30	A	206	LYS	1	0.850	0.914	26.370	0.202	0.202	0.000	0.000	0.000	0.000
31	A	207	THR	0	0.024	0.003	28.185	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	208	ALA	0	0.009	0.007	28.182	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	209	ASP	-1	-0.915	-0.948	29.472	-0.273	-0.273	0.000	0.000	0.000	0.000
34	A	210	GLU	-1	-0.805	-0.886	24.821	-0.281	-0.281	0.000	0.000	0.000	0.000
35	A	211	LEU	0	-0.025	-0.016	24.408	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	212	ILE	0	0.034	0.010	25.442	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	213	SER	0	-0.006	-0.002	25.214	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	214	GLN	0	-0.084	-0.053	20.630	-0.046	-0.046	0.000	0.000	0.000	0.000
39	A	215	LEU	0	0.005	0.007	21.990	-0.038	-0.038	0.000	0.000	0.000	0.000
40	A	216	LEU	0	0.020	0.009	23.964	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	217	TYR	0	-0.018	-0.004	17.103	-0.052	-0.052	0.000	0.000	0.000	0.000
42	A	218	LEU	0	0.002	-0.011	17.271	-0.045	-0.045	0.000	0.000	0.000	0.000
43	A	219	ASP	-1	-0.776	-0.844	20.547	-0.356	-0.356	0.000	0.000	0.000	0.000
44	A	220	ASN	0	-0.045	-0.010	22.846	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	221	ILE	0	-0.059	-0.010	16.685	-0.025	-0.025	0.000	0.000	0.000	0.000
46	A	222	ASN	0	-0.002	-0.017	17.236	0.042	0.042	0.000	0.000	0.000	0.000
47	A	223	HIS	0	0.007	0.004	21.331	0.022	0.022	0.000	0.000	0.000	0.000
48	A	224	ASN	0	-0.009	0.003	17.871	0.065	0.065	0.000	0.000	0.000	0.000
49	A	225	ASP	-1	-0.773	-0.866	21.450	-0.208	-0.208	0.000	0.000	0.000	0.000
50	A	226	ILE	0	-0.011	0.009	20.030	-0.046	-0.046	0.000	0.000	0.000	0.000
51	A	227	LYS	1	0.910	0.969	17.282	0.158	0.158	0.000	0.000	0.000	0.000
52	A	228	ILE	0	0.018	0.002	20.581	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	229	TYR	0	-0.028	-0.011	16.861	0.036	0.036	0.000	0.000	0.000	0.000
54	A	230	ILE	0	-0.010	-0.016	22.814	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	231	ASN	0	0.008	-0.008	25.949	0.025	0.025	0.000	0.000	0.000	0.000
56	A	232	SER	0	0.004	-0.020	27.664	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	233	PRO	0	0.052	0.028	30.686	0.004	0.004	0.000	0.000	0.000	0.000
58	A	234	GLY	0	0.036	0.018	33.502	0.001	0.001	0.000	0.000	0.000	0.000
59	A	235	GLY	0	0.064	0.031	34.973	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	236	SER	0	0.004	-0.005	36.907	0.007	0.007	0.000	0.000	0.000	0.000
61	A	237	ILE	0	0.019	0.000	37.594	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	238	ASN	0	0.027	0.020	39.018	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	239	GLU	-1	-0.789	-0.892	34.662	-0.150	-0.150	0.000	0.000	0.000	0.000
64	A	240	GLY	0	0.004	-0.003	34.445	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	241	LEU	0	0.005	-0.014	34.933	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	242	ALA	0	0.031	0.035	34.888	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	243	ILE	0	-0.025	-0.015	29.657	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	244	LEU	0	-0.020	-0.006	31.695	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	245	ASP	-1	-0.869	-0.923	33.896	-0.146	-0.146	0.000	0.000	0.000	0.000
70	A	246	ILE	0	-0.035	-0.036	28.795	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	247	PHE	0	-0.034	-0.039	27.727	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	248	ASN	0	-0.069	-0.045	30.130	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	249	TYR	0	-0.046	0.018	31.106	0.004	0.004	0.000	0.000	0.000	0.000
74	A	250	ILE	0	-0.069	-0.035	25.513	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	251	LYS	1	0.891	0.931	27.877	0.257	0.257	0.000	0.000	0.000	0.000
76	A	252	SER	0	-0.054	-0.049	23.817	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	253	ASP	-1	-0.736	-0.823	25.718	-0.151	-0.151	0.000	0.000	0.000	0.000
78	A	254	ILE	0	0.018	0.001	24.818	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	255	GLN	0	-0.096	-0.052	21.549	0.044	0.044	0.000	0.000	0.000	0.000
80	A	256	THR	0	-0.014	-0.010	24.379	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	257	ILE	0	-0.020	-0.012	21.166	0.021	0.021	0.000	0.000	0.000	0.000
82	A	258	SER	0	0.039	0.033	24.861	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	259	PHE	0	-0.049	-0.049	21.332	0.023	0.023	0.000	0.000	0.000	0.000
84	A	260	GLY	0	0.010	0.012	26.626	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	261	LEU	0	0.013	0.004	28.692	0.004	0.004	0.000	0.000	0.000	0.000
86	A	262	VAL	0	-0.015	-0.013	29.932	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	263	ALA	0	0.024	0.015	32.658	0.007	0.007	0.000	0.000	0.000	0.000
88	A	264	SER	0	0.061	0.039	35.679	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	265	MET	0	0.019	0.002	35.640	0.002	0.002	0.000	0.000	0.000	0.000
90	A	266	ALA	0	-0.003	0.021	31.621	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	267	SER	0	0.002	-0.014	32.451	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	268	VAL	0	0.005	0.006	34.490	0.000	0.000	0.000	0.000	0.000	0.000
93	A	269	ILE	0	0.009	0.006	29.889	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	270	LEU	0	-0.010	0.000	28.921	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	271	ALA	0	0.004	0.000	31.219	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	272	SER	0	-0.057	-0.042	32.104	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	273	GLY	0	0.001	0.015	29.630	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	274	LYS	1	0.819	0.881	28.667	0.158	0.158	0.000	0.000	0.000	0.000
99	A	275	LYS	1	0.891	0.954	30.368	0.084	0.084	0.000	0.000	0.000	0.000
100	A	276	GLY	0	-0.004	-0.001	31.210	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	277	LYS	1	0.723	0.822	25.475	0.168	0.168	0.000	0.000	0.000	0.000
102	A	278	ARG	1	0.769	0.906	26.902	0.044	0.044	0.000	0.000	0.000	0.000
103	A	279	LYS	1	0.839	0.902	24.252	0.009	0.009	0.000	0.000	0.000	0.000
104	A	280	SER	0	0.054	0.027	27.272	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	281	LEU	0	-0.032	-0.004	22.325	0.013	0.013	0.000	0.000	0.000	0.000
106	A	282	PRO	0	0.050	0.006	26.537	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	283	ASN	0	-0.017	-0.025	28.683	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	284	CYS	0	-0.099	0.001	28.999	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	285	ARG	1	0.914	0.968	30.666	-0.045	-0.045	0.000	0.000	0.000	0.000
110	A	286	ILE	0	0.030	-0.003	31.841	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	287	MET	0	0.017	0.029	35.413	0.006	0.006	0.000	0.000	0.000	0.000
112	A	288	ILE	0	0.030	0.013	37.989	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	289	HIS	0	0.056	0.046	40.593	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	290	GLN	0	-0.008	-0.022	40.215	0.001	0.001	0.000	0.000	0.000	0.000
115	A	291	PRO	0	-0.004	0.007	37.351	0.001	0.001	0.000	0.000	0.000	0.000
116	A	292	LEU	0	-0.010	-0.005	35.923	0.004	0.004	0.000	0.000	0.000	0.000
117	A	293	GLY	0	0.030	0.031	40.297	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	294	ASN	0	-0.054	-0.035	42.910	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	295	ALA	0	-0.031	-0.007	44.850	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	296	PHE	0	0.010	0.007	40.529	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	305	GLN	0	0.069	0.040	50.030	0.002	0.002	0.000	0.000	0.000	0.000
122	A	306	THR	0	0.043	-0.009	51.004	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	307	LYS	1	0.986	0.982	52.107	0.049	0.049	0.000	0.000	0.000	0.000
124	A	308	GLU	-1	-0.859	-0.930	46.808	-0.080	-0.080	0.000	0.000	0.000	0.000
125	A	309	ILE	0	-0.017	-0.002	47.198	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	310	LEU	0	-0.022	-0.017	47.806	0.000	0.000	0.000	0.000	0.000	0.000
127	A	311	TYR	0	-0.021	-0.003	46.759	0.003	0.003	0.000	0.000	0.000	0.000
128	A	312	LEU	0	0.032	0.014	43.023	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	313	LYS	1	0.863	0.939	44.510	0.032	0.032	0.000	0.000	0.000	0.000
130	A	314	LYS	1	1.017	1.009	45.809	0.051	0.051	0.000	0.000	0.000	0.000
131	A	315	LEU	0	-0.003	0.010	43.405	0.001	0.001	0.000	0.000	0.000	0.000
132	A	316	LEU	0	-0.007	-0.001	40.215	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	317	TYR	0	-0.013	-0.033	42.324	0.000	0.000	0.000	0.000	0.000	0.000
134	A	318	HIS	0	-0.015	-0.014	44.439	0.003	0.003	0.000	0.000	0.000	0.000
135	A	319	TYR	0	0.035	0.022	39.684	0.002	0.002	0.000	0.000	0.000	0.000
136	A	320	LEU	0	0.026	0.017	38.229	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	321	SER	0	-0.039	-0.016	40.800	0.003	0.003	0.000	0.000	0.000	0.000
138	A	322	SER	0	-0.039	-0.021	41.365	0.000	0.000	0.000	0.000	0.000	0.000
139	A	323	PHE	0	-0.053	-0.035	36.726	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	324	THR	0	-0.034	-0.043	38.361	0.003	0.003	0.000	0.000	0.000	0.000
141	A	325	ASN	0	-0.061	-0.029	40.346	0.002	0.002	0.000	0.000	0.000	0.000
142	A	326	GLN	0	0.004	0.016	42.673	0.004	0.004	0.000	0.000	0.000	0.000
143	A	327	THR	0	0.003	-0.006	45.415	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	328	VAL	0	0.065	0.012	47.462	0.001	0.001	0.000	0.000	0.000	0.000
145	A	329	GLU	-1	-0.838	-0.902	48.715	-0.030	-0.030	0.000	0.000	0.000	0.000
146	A	330	THR	0	-0.055	-0.029	46.832	0.004	0.004	0.000	0.000	0.000	0.000
147	A	331	ILE	0	-0.008	0.011	42.925	0.003	0.003	0.000	0.000	0.000	0.000
148	A	332	GLU	-1	-0.893	-0.947	46.095	-0.033	-0.033	0.000	0.000	0.000	0.000
149	A	333	LYS	1	0.847	0.938	48.429	0.011	0.011	0.000	0.000	0.000	0.000
150	A	334	ASP	-1	-0.800	-0.893	44.878	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	335	SER	0	-0.038	-0.009	44.716	0.001	0.001	0.000	0.000	0.000	0.000
152	A	336	ASP	-1	-0.862	-0.934	45.698	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	337	ARG	1	0.784	0.901	46.013	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	338	ASP	-1	-0.920	-0.960	44.479	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	339	TYR	0	-0.070	-0.066	42.538	0.004	0.004	0.000	0.000	0.000	0.000
156	A	340	TYR	0	-0.018	-0.025	38.265	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	341	MET	0	-0.045	0.002	37.937	0.003	0.003	0.000	0.000	0.000	0.000
158	A	342	ASN	0	-0.035	-0.027	35.487	0.003	0.003	0.000	0.000	0.000	0.000
159	A	343	ALA	0	0.078	0.022	31.527	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	344	LEU	0	0.031	0.012	33.481	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	345	GLU	-1	-0.782	-0.876	35.872	0.028	0.028	0.000	0.000	0.000	0.000
162	A	346	ALA	0	0.034	0.015	34.602	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	347	LYS	1	0.855	0.920	33.504	-0.028	-0.028	0.000	0.000	0.000	0.000
164	A	348	GLN	0	-0.053	-0.030	36.003	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	349	TYR	0	-0.019	-0.023	39.229	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	350	GLY	0	0.057	0.040	38.107	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	351	ILE	0	-0.039	-0.018	34.007	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	352	ILE	0	-0.030	-0.018	30.893	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	353	ASP	-1	-0.749	-0.852	30.935	-0.043	-0.043	0.000	0.000	0.000	0.000
170	A	354	GLU	-1	-0.877	-0.941	26.994	0.036	0.036	0.000	0.000	0.000	0.000
171	A	355	VAL	0	0.012	0.011	29.379	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	356	ILE	0	-0.030	-0.011	22.776	0.006	0.006	0.000	0.000	0.000	0.000
173	A	357	GLU	-1	-0.830	-0.909	26.312	0.146	0.146	0.000	0.000	0.000	0.000
174	A	358	THR	0	-0.070	-0.051	23.563	0.024	0.024	0.000	0.000	0.000	0.000
175	A	359	LYS	1	0.932	0.953	19.461	-0.440	-0.440	0.000	0.000	0.000	0.000
176	A	360	LEU	0	-0.029	-0.007	25.013	0.006	0.006	0.000	0.000	0.000	0.000
177	A	361	PRO	0	0.061	0.043	27.751	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	362	HIS	0	0.036	0.015	30.957	0.003	0.003	0.000	0.000	0.000	0.000
179	A	363	PRO	0	-0.012	-0.016	33.084	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	364	TYR	0	-0.029	-0.014	36.487	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	365	PHE	0	-0.034	-0.004	32.104	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	366	ASN	0	0.009	0.011	34.558	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)