FMO DATABASE

FMODB ID: Q1R3Y

Calculation Name: 2X36-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2X36

Chain ID: A

ChEMBL ID:

UniProt ID: P36776

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	190
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2017549.171499
FMO2-HF: Nuclear repulsion	1944769.586293
FMO2-HF: Total energy	-72779.585207
FMO2-MP2: Total energy	-72989.065927

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:756:MET)

Summations of interaction energy for fragment #1(A:756:MET)

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.
-20.896	-14.836	9.438	-5.576	-9.92	-0.039

Interaction energy analysis for fragmet #1(A:756:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.075 / q_NPA : -0.016

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	758	ASP	-1	-0.915	-0.943	3.545	-4.564	-2.255	-0.007	-1.166	-1.136	0.002
4	A	759	VAL	0	-0.021	-0.025	6.092	0.819	0.819	0.000	0.000	0.000	0.000
5	A	760	THR	0	-0.027	-0.001	5.683	-0.516	-0.516	0.000	0.000	0.000	0.000
6	A	761	PRO	0	-0.025	0.008	6.647	0.312	0.312	0.000	0.000	0.000	0.000
7	A	762	PRO	0	0.059	-0.007	9.642	0.126	0.126	0.000	0.000	0.000	0.000
8	A	763	GLY	0	0.001	0.004	9.739	-0.157	-0.157	0.000	0.000	0.000	0.000
9	A	764	VAL	0	-0.025	-0.009	5.020	0.174	0.174	0.000	0.000	0.000	0.000
10	A	765	VAL	0	-0.002	-0.003	7.830	-0.080	-0.080	0.000	0.000	0.000	0.000
11	A	766	MET	0	0.011	0.034	5.674	0.373	0.373	0.000	0.000	0.000	0.000
12	A	767	GLY	0	0.024	0.000	7.778	-0.419	-0.419	0.000	0.000	0.000	0.000
13	A	768	LEU	0	-0.081	-0.022	9.577	0.478	0.478	0.000	0.000	0.000	0.000
14	A	769	ALA	0	0.017	0.003	11.883	-0.182	-0.182	0.000	0.000	0.000	0.000
15	A	770	TRP	0	-0.015	-0.014	13.507	0.004	0.004	0.000	0.000	0.000	0.000
16	A	771	THR	0	-0.026	-0.023	12.735	-0.084	-0.084	0.000	0.000	0.000	0.000
17	A	772	ALA	0	0.003	0.001	16.150	-0.083	-0.083	0.000	0.000	0.000	0.000
18	A	773	MET	0	0.007	-0.006	15.903	-0.063	-0.063	0.000	0.000	0.000	0.000
19	A	774	GLY	0	0.019	0.012	16.957	-0.058	-0.058	0.000	0.000	0.000	0.000
20	A	775	GLY	0	0.042	0.046	14.443	-0.055	-0.055	0.000	0.000	0.000	0.000
21	A	776	SER	0	-0.092	-0.055	9.213	0.121	0.121	0.000	0.000	0.000	0.000
22	A	777	THR	0	0.012	0.029	6.185	-0.481	-0.481	0.000	0.000	0.000	0.000
23	A	778	LEU	0	-0.028	-0.023	6.316	0.916	0.916	0.000	0.000	0.000	0.000
24	A	779	PHE	0	0.071	0.015	2.707	-4.022	-2.899	6.991	-2.217	-5.896	-0.009
25	A	780	VAL	0	-0.040	-0.014	4.880	-0.898	-0.715	-0.001	-0.040	-0.142	0.000
26	A	781	GLU	-1	-0.824	-0.910	2.506	-11.272	-8.881	2.456	-2.152	-2.695	-0.032
27	A	782	THR	0	-0.019	-0.018	6.529	0.173	0.173	0.000	0.000	0.000	0.000
28	A	783	SER	0	0.014	0.007	9.399	-0.227	-0.227	0.000	0.000	0.000	0.000
29	A	784	LEU	0	-0.010	0.002	11.468	0.109	0.109	0.000	0.000	0.000	0.000
30	A	785	ARG	1	0.852	0.897	13.926	0.179	0.179	0.000	0.000	0.000	0.000
31	A	786	ARG	1	0.881	0.949	16.149	0.234	0.234	0.000	0.000	0.000	0.000
32	A	787	PRO	0	0.010	0.020	19.231	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	788	GLN	0	0.067	0.026	21.266	0.030	0.030	0.000	0.000	0.000	0.000
34	A	797	ASP	-1	-0.917	-0.971	26.736	-0.093	-0.093	0.000	0.000	0.000	0.000
35	A	798	GLY	0	0.019	0.008	22.831	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	799	SER	0	-0.125	-0.101	20.617	0.023	0.023	0.000	0.000	0.000	0.000
37	A	800	LEU	0	0.003	-0.001	14.645	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	801	GLU	-1	-0.871	-0.893	14.457	-0.182	-0.182	0.000	0.000	0.000	0.000
39	A	802	VAL	0	0.007	-0.006	13.080	-0.035	-0.035	0.000	0.000	0.000	0.000
40	A	803	THR	0	-0.026	-0.017	9.280	-0.039	-0.039	0.000	0.000	0.000	0.000
41	A	804	GLY	0	0.066	0.021	10.189	0.034	0.034	0.000	0.000	0.000	0.000
42	A	805	GLN	0	-0.130	-0.055	11.041	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	806	LEU	0	0.035	0.041	12.840	0.032	0.032	0.000	0.000	0.000	0.000
44	A	807	GLY	0	0.044	0.006	16.322	-0.054	-0.054	0.000	0.000	0.000	0.000
45	A	808	GLU	-1	-0.789	-0.909	19.625	0.158	0.158	0.000	0.000	0.000	0.000
46	A	809	VAL	0	-0.010	-0.005	21.882	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	810	MET	0	0.038	0.035	14.524	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	811	LYS	1	0.852	0.938	17.435	-0.203	-0.203	0.000	0.000	0.000	0.000
49	A	812	GLU	-1	-0.841	-0.911	18.763	0.095	0.095	0.000	0.000	0.000	0.000
50	A	813	SER	0	-0.030	-0.025	18.184	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	814	ALA	0	0.015	-0.002	15.636	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	815	ARG	1	0.833	0.898	17.270	-0.151	-0.151	0.000	0.000	0.000	0.000
53	A	816	ILE	0	0.003	0.016	20.355	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	817	ALA	0	0.042	0.022	17.350	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	818	TYR	0	0.021	0.016	18.075	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	819	THR	0	-0.004	-0.013	19.486	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	820	PHE	0	-0.017	0.005	21.784	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	821	ALA	0	0.033	0.003	19.049	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	822	ARG	1	0.856	0.926	21.114	0.058	0.058	0.000	0.000	0.000	0.000
60	A	823	ALA	0	-0.032	-0.021	23.336	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	824	PHE	0	-0.011	-0.009	23.018	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	825	LEU	0	0.016	0.009	21.342	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	826	MET	0	-0.013	-0.008	24.583	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	827	GLN	0	-0.027	-0.004	27.983	0.002	0.002	0.000	0.000	0.000	0.000
65	A	828	HIS	0	-0.021	-0.001	24.235	0.016	0.016	0.000	0.000	0.000	0.000
66	A	829	ALA	0	-0.014	-0.008	25.080	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	830	PRO	0	0.003	0.004	27.100	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	831	ALA	0	-0.056	-0.019	29.035	0.002	0.002	0.000	0.000	0.000	0.000
69	A	832	ASN	0	-0.054	-0.037	21.621	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	833	ASP	-1	-0.818	-0.909	25.573	-0.173	-0.173	0.000	0.000	0.000	0.000
71	A	834	TYR	0	0.037	0.029	15.957	0.000	0.000	0.000	0.000	0.000	0.000
72	A	835	LEU	0	-0.008	-0.017	17.986	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	836	VAL	0	-0.042	-0.023	21.482	0.012	0.012	0.000	0.000	0.000	0.000
74	A	837	THR	0	0.020	0.007	24.348	0.003	0.003	0.000	0.000	0.000	0.000
75	A	838	SER	0	-0.037	-0.010	19.207	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	839	HIS	0	-0.026	0.034	19.242	0.026	0.026	0.000	0.000	0.000	0.000
77	A	840	ILE	0	-0.031	-0.017	13.885	-0.055	-0.055	0.000	0.000	0.000	0.000
78	A	841	HIS	0	0.011	0.005	9.900	0.046	0.046	0.000	0.000	0.000	0.000
79	A	842	LEU	0	-0.020	-0.029	10.139	-0.070	-0.070	0.000	0.000	0.000	0.000
80	A	843	HIS	0	0.033	0.027	4.637	0.022	0.076	-0.001	-0.001	-0.051	0.000
81	A	844	VAL	0	-0.015	-0.015	7.550	0.144	0.144	0.000	0.000	0.000	0.000
82	A	845	PRO	0	-0.022	0.006	5.333	-0.178	-0.178	0.000	0.000	0.000	0.000
83	A	846	GLU	-1	-0.837	-0.934	7.477	0.857	0.857	0.000	0.000	0.000	0.000
84	A	847	GLY	0	-0.002	-0.021	9.953	0.445	0.445	0.000	0.000	0.000	0.000
85	A	848	ALA	0	-0.008	0.013	12.455	-0.115	-0.115	0.000	0.000	0.000	0.000
86	A	849	THR	0	0.004	-0.014	15.038	-0.106	-0.106	0.000	0.000	0.000	0.000
87	A	850	PRO	0	0.022	-0.014	18.370	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	851	LYS	1	0.901	0.944	20.274	-0.388	-0.388	0.000	0.000	0.000	0.000
89	A	852	ASP	-1	-0.758	-0.854	16.958	0.722	0.722	0.000	0.000	0.000	0.000
90	A	853	GLY	0	-0.020	0.018	16.356	0.024	0.024	0.000	0.000	0.000	0.000
91	A	854	PRO	0	0.082	0.017	16.736	0.023	0.023	0.000	0.000	0.000	0.000
92	A	855	SER	0	-0.062	-0.025	17.152	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	856	ALA	0	0.009	0.003	13.153	0.014	0.014	0.000	0.000	0.000	0.000
94	A	857	GLY	0	0.037	0.026	14.820	-0.032	-0.032	0.000	0.000	0.000	0.000
95	A	858	CYS	0	0.063	0.031	16.032	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	859	THR	0	0.012	0.011	10.870	-0.117	-0.117	0.000	0.000	0.000	0.000
97	A	860	ILE	0	0.032	0.010	12.269	-0.059	-0.059	0.000	0.000	0.000	0.000
98	A	861	VAL	0	-0.054	-0.007	13.738	-0.096	-0.096	0.000	0.000	0.000	0.000
99	A	862	THR	0	0.017	-0.006	14.275	-0.076	-0.076	0.000	0.000	0.000	0.000
100	A	863	ALA	0	0.013	0.008	10.727	-0.090	-0.090	0.000	0.000	0.000	0.000
101	A	864	LEU	0	0.020	0.004	12.504	-0.132	-0.132	0.000	0.000	0.000	0.000
102	A	865	LEU	0	-0.003	0.016	15.192	-0.063	-0.063	0.000	0.000	0.000	0.000
103	A	866	SER	0	-0.035	-0.023	13.093	-0.072	-0.072	0.000	0.000	0.000	0.000
104	A	867	LEU	0	-0.049	-0.024	12.212	-0.060	-0.060	0.000	0.000	0.000	0.000
105	A	868	ALA	0	-0.037	-0.028	14.350	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	869	MET	0	-0.042	-0.009	18.077	0.019	0.019	0.000	0.000	0.000	0.000
107	A	870	GLY	0	-0.012	0.017	16.119	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	871	ARG	1	0.791	0.873	17.061	0.278	0.278	0.000	0.000	0.000	0.000
109	A	872	PRO	0	-0.022	-0.009	12.280	0.034	0.034	0.000	0.000	0.000	0.000
110	A	873	VAL	0	-0.001	0.016	11.441	0.084	0.084	0.000	0.000	0.000	0.000
111	A	874	ARG	1	0.827	0.890	12.699	0.018	0.018	0.000	0.000	0.000	0.000
112	A	875	GLN	0	-0.027	-0.037	9.295	0.177	0.177	0.000	0.000	0.000	0.000
113	A	876	ASN	0	0.001	-0.001	8.868	-0.041	-0.041	0.000	0.000	0.000	0.000
114	A	877	LEU	0	0.006	0.020	10.385	0.155	0.155	0.000	0.000	0.000	0.000
115	A	878	ALA	0	0.018	0.006	10.293	0.096	0.096	0.000	0.000	0.000	0.000
116	A	879	MET	0	0.016	0.028	12.010	-0.087	-0.087	0.000	0.000	0.000	0.000
117	A	880	THR	0	-0.020	-0.028	13.636	0.151	0.151	0.000	0.000	0.000	0.000
118	A	881	GLY	0	0.064	0.008	16.405	-0.064	-0.064	0.000	0.000	0.000	0.000
119	A	882	GLU	-1	-0.907	-0.935	19.254	0.290	0.290	0.000	0.000	0.000	0.000
120	A	883	VAL	0	-0.062	-0.016	20.187	-0.029	-0.029	0.000	0.000	0.000	0.000
121	A	884	SER	0	0.030	0.021	22.638	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	885	LEU	0	0.043	-0.002	25.143	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	886	THR	0	-0.038	-0.019	26.970	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	887	GLY	0	0.057	0.035	24.800	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	888	LYS	1	0.870	0.929	25.588	-0.142	-0.142	0.000	0.000	0.000	0.000
126	A	889	ILE	0	-0.013	-0.002	22.043	0.020	0.020	0.000	0.000	0.000	0.000
127	A	890	LEU	0	-0.048	-0.025	24.299	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	891	PRO	0	0.015	0.006	23.603	0.030	0.030	0.000	0.000	0.000	0.000
129	A	892	VAL	0	-0.039	-0.013	19.498	0.014	0.014	0.000	0.000	0.000	0.000
130	A	893	GLY	0	0.026	0.017	21.976	-0.034	-0.034	0.000	0.000	0.000	0.000
131	A	894	GLY	0	0.029	-0.003	19.579	0.043	0.043	0.000	0.000	0.000	0.000
132	A	895	ILE	0	0.050	0.024	18.806	0.064	0.064	0.000	0.000	0.000	0.000
133	A	896	LYS	1	0.988	1.011	18.901	-0.402	-0.402	0.000	0.000	0.000	0.000
134	A	897	GLU	-1	-0.841	-0.929	17.261	0.618	0.618	0.000	0.000	0.000	0.000
135	A	898	LYS	1	0.795	0.889	14.702	-0.582	-0.582	0.000	0.000	0.000	0.000
136	A	899	THR	0	-0.003	-0.001	14.065	0.047	0.047	0.000	0.000	0.000	0.000
137	A	900	ILE	0	-0.032	-0.021	14.858	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	901	ALA	0	-0.061	-0.016	10.898	0.027	0.027	0.000	0.000	0.000	0.000
139	A	902	ALA	0	0.100	0.033	10.186	0.144	0.144	0.000	0.000	0.000	0.000
140	A	903	LYS	1	0.804	0.896	10.824	-0.400	-0.400	0.000	0.000	0.000	0.000
141	A	904	ARG	1	0.846	0.914	10.100	-1.659	-1.659	0.000	0.000	0.000	0.000
142	A	905	ALA	0	-0.050	-0.017	6.293	0.063	0.063	0.000	0.000	0.000	0.000
143	A	906	GLY	0	0.029	0.023	7.206	-0.324	-0.324	0.000	0.000	0.000	0.000
144	A	907	VAL	0	-0.081	-0.034	8.932	-0.160	-0.160	0.000	0.000	0.000	0.000
145	A	908	THR	0	0.013	-0.006	10.840	0.025	0.025	0.000	0.000	0.000	0.000
146	A	909	CYS	0	-0.078	-0.022	13.709	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	910	ILE	0	0.001	0.005	14.408	0.041	0.041	0.000	0.000	0.000	0.000
148	A	911	VAL	0	0.036	0.013	16.128	-0.047	-0.047	0.000	0.000	0.000	0.000
149	A	912	LEU	0	-0.032	-0.024	17.715	0.075	0.075	0.000	0.000	0.000	0.000
150	A	913	PRO	0	0.076	0.047	20.363	-0.041	-0.041	0.000	0.000	0.000	0.000
151	A	914	ALA	0	-0.011	-0.004	23.284	0.008	0.008	0.000	0.000	0.000	0.000
152	A	915	GLU	-1	-0.873	-0.945	26.593	0.172	0.172	0.000	0.000	0.000	0.000
153	A	916	ASN	0	-0.038	-0.038	23.535	0.015	0.015	0.000	0.000	0.000	0.000
154	A	917	LYS	1	0.958	0.984	25.107	-0.118	-0.118	0.000	0.000	0.000	0.000
155	A	918	LYS	1	0.795	0.875	26.860	-0.247	-0.247	0.000	0.000	0.000	0.000
156	A	919	ASP	-1	-0.832	-0.897	24.759	0.288	0.288	0.000	0.000	0.000	0.000
157	A	920	PHE	0	0.005	0.006	19.309	0.013	0.013	0.000	0.000	0.000	0.000
158	A	921	TYR	0	-0.001	-0.023	24.127	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	922	ASP	-1	-0.902	-0.926	27.172	0.249	0.249	0.000	0.000	0.000	0.000
160	A	923	LEU	0	-0.023	-0.004	21.322	0.028	0.028	0.000	0.000	0.000	0.000
161	A	924	ALA	0	-0.020	-0.012	24.446	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	925	ALA	0	0.069	0.011	23.879	0.018	0.018	0.000	0.000	0.000	0.000
163	A	926	PHE	0	0.038	0.021	21.700	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	927	ILE	0	-0.060	-0.027	18.687	0.021	0.021	0.000	0.000	0.000	0.000
165	A	928	THR	0	0.032	0.010	19.145	0.022	0.022	0.000	0.000	0.000	0.000
166	A	929	GLU	-1	-0.913	-0.951	20.961	0.111	0.111	0.000	0.000	0.000	0.000
167	A	930	GLY	0	0.012	0.019	19.196	0.033	0.033	0.000	0.000	0.000	0.000
168	A	931	LEU	0	-0.059	-0.011	14.547	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	932	GLU	-1	-0.758	-0.823	17.846	-0.043	-0.043	0.000	0.000	0.000	0.000
170	A	933	VAL	0	-0.042	-0.028	18.417	0.022	0.022	0.000	0.000	0.000	0.000
171	A	934	HIS	0	-0.052	-0.030	19.746	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	935	PHE	0	-0.032	-0.030	21.356	0.029	0.029	0.000	0.000	0.000	0.000
173	A	936	VAL	0	0.015	0.001	21.533	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	937	GLU	-1	-0.985	-1.003	24.603	0.125	0.125	0.000	0.000	0.000	0.000
175	A	938	HIS	0	-0.002	-0.006	26.207	0.007	0.007	0.000	0.000	0.000	0.000
176	A	939	TYR	0	0.030	-0.010	17.803	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	940	ARG	1	0.765	0.839	22.522	0.055	0.055	0.000	0.000	0.000	0.000
178	A	941	GLU	-1	-0.754	-0.872	24.106	0.070	0.070	0.000	0.000	0.000	0.000
179	A	942	ILE	0	-0.020	-0.024	17.857	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	943	PHE	0	-0.047	-0.025	18.961	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	944	ASP	-1	-0.759	-0.867	20.354	-0.087	-0.087	0.000	0.000	0.000	0.000
182	A	945	ILE	0	-0.058	-0.021	17.993	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	946	ALA	0	-0.036	-0.015	15.794	-0.021	-0.021	0.000	0.000	0.000	0.000
184	A	947	PHE	0	-0.009	-0.014	15.625	-0.065	-0.065	0.000	0.000	0.000	0.000
185	A	948	PRO	0	0.029	0.026	18.961	0.015	0.015	0.000	0.000	0.000	0.000
186	A	949	ASP	-1	-0.867	-0.930	20.903	-0.280	-0.280	0.000	0.000	0.000	0.000
187	A	950	GLU	-1	-0.884	-0.916	21.581	-0.246	-0.246	0.000	0.000	0.000	0.000
188	A	951	GLN	0	-0.030	-0.007	24.166	0.008	0.008	0.000	0.000	0.000	0.000
189	A	952	ALA	0	0.010	0.007	27.450	0.008	0.008	0.000	0.000	0.000	0.000
190	A	953	GLU	-1	-0.946	-0.972	28.742	-0.040	-0.040	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:756:MET)