FMO DATABASE

FMODB ID: R99R8

Calculation Name: 5J1H-B-Xray372

Preferred Name: Plectin

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5J1H

Chain ID: B

ChEMBL ID: CHEMBL1293240

UniProt ID: Q15149

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptAll
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	-1767431.446281
FMO2-HF: Nuclear repulsion	1694252.536371
FMO2-HF: Total energy	-73178.90991
FMO2-MP2: Total energy	-73394.107781

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(B:750:ALA)

Summations of interaction energy for fragment #1(B:750:ALA)

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.
-4.421	-1.231	0.102	-1.304	-1.988	0.005

Interaction energy analysis for fragmet #1(B:750:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : 0.001

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	B	752	ALA	0	0.009	0.008	3.261	-1.916	0.059	0.044	-0.929	-1.090	0.004
4	B	753	GLN	0	-0.034	-0.019	3.202	-1.955	-1.115	0.058	-0.267	-0.631	0.001
5	B	754	PHE	0	-0.015	0.006	4.273	-0.535	-0.284	-0.001	-0.088	-0.163	0.000
6	B	755	PHE	0	0.032	-0.005	6.286	0.092	0.092	0.000	0.000	0.000	0.000
7	B	756	SER	0	-0.004	0.010	7.832	-0.049	-0.049	0.000	0.000	0.000	0.000
8	B	757	ASP	-1	-0.762	-0.855	8.125	-0.045	-0.045	0.000	0.000	0.000	0.000
9	B	758	VAL	0	-0.005	-0.003	10.348	-0.032	-0.032	0.000	0.000	0.000	0.000
10	B	759	ARG	1	0.876	0.934	12.059	-0.240	-0.240	0.000	0.000	0.000	0.000
11	B	760	GLU	-1	-0.883	-0.945	13.113	0.168	0.168	0.000	0.000	0.000	0.000
12	B	761	ALA	0	0.022	0.019	14.683	-0.026	-0.026	0.000	0.000	0.000	0.000
13	B	762	GLU	-1	-0.808	-0.888	16.408	0.103	0.103	0.000	0.000	0.000	0.000
14	B	763	GLY	0	0.000	0.005	18.089	-0.010	-0.010	0.000	0.000	0.000	0.000
15	B	764	GLN	0	-0.024	-0.004	16.846	-0.034	-0.034	0.000	0.000	0.000	0.000
16	B	765	LEU	0	0.019	0.018	19.844	-0.011	-0.011	0.000	0.000	0.000	0.000
17	B	766	GLN	0	-0.004	-0.011	22.482	-0.011	-0.011	0.000	0.000	0.000	0.000
18	B	767	LYS	1	0.821	0.881	23.745	-0.094	-0.094	0.000	0.000	0.000	0.000
19	B	768	LEU	0	0.066	0.038	24.963	-0.004	-0.004	0.000	0.000	0.000	0.000
20	B	769	GLN	0	0.040	0.020	26.631	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	770	GLU	-1	-0.904	-0.925	27.780	0.073	0.073	0.000	0.000	0.000	0.000
22	B	771	ALA	0	-0.013	0.002	29.496	-0.003	-0.003	0.000	0.000	0.000	0.000
23	B	772	LEU	0	0.032	0.017	30.021	-0.003	-0.003	0.000	0.000	0.000	0.000
24	B	773	ARG	1	0.896	0.940	29.314	-0.045	-0.045	0.000	0.000	0.000	0.000
25	B	774	ARG	1	0.913	0.971	30.113	-0.055	-0.055	0.000	0.000	0.000	0.000
26	B	775	LYS	1	0.828	0.908	33.296	-0.028	-0.028	0.000	0.000	0.000	0.000
27	B	776	TYR	0	0.006	-0.032	34.123	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	777	SER	0	-0.047	-0.029	37.868	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	778	CYS	0	-0.073	-0.019	40.274	0.001	0.001	0.000	0.000	0.000	0.000
30	B	779	ASP	-1	-0.791	-0.879	43.802	0.017	0.017	0.000	0.000	0.000	0.000
31	B	780	ARG	1	0.851	0.911	47.279	-0.012	-0.012	0.000	0.000	0.000	0.000
32	B	781	SER	0	-0.088	-0.053	49.052	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	782	ALA	0	-0.022	-0.002	47.065	0.000	0.000	0.000	0.000	0.000	0.000
34	B	783	THR	0	0.008	-0.005	49.014	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	784	VAL	0	0.023	0.004	49.322	0.000	0.000	0.000	0.000	0.000	0.000
36	B	785	THR	0	0.078	0.041	49.145	0.000	0.000	0.000	0.000	0.000	0.000
37	B	786	ARG	1	0.985	1.004	41.754	-0.021	-0.021	0.000	0.000	0.000	0.000
38	B	787	LEU	0	-0.008	-0.008	44.705	0.001	0.001	0.000	0.000	0.000	0.000
39	B	788	GLU	-1	-0.877	-0.954	44.487	0.008	0.008	0.000	0.000	0.000	0.000
40	B	789	ASP	-1	-0.939	-0.954	43.496	0.013	0.013	0.000	0.000	0.000	0.000
41	B	790	LEU	0	-0.034	-0.027	39.584	0.000	0.000	0.000	0.000	0.000	0.000
42	B	791	LEU	0	-0.034	-0.018	39.632	0.000	0.000	0.000	0.000	0.000	0.000
43	B	792	GLN	0	-0.058	-0.020	40.201	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	793	ASP	-1	-0.880	-0.941	37.111	0.019	0.019	0.000	0.000	0.000	0.000
45	B	794	ALA	0	-0.041	-0.019	35.418	0.001	0.001	0.000	0.000	0.000	0.000
46	B	795	GLN	0	-0.057	-0.049	34.343	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	796	ASP	-1	-0.852	-0.894	30.935	0.018	0.018	0.000	0.000	0.000	0.000
48	B	797	GLU	-1	-0.761	-0.867	29.615	0.026	0.026	0.000	0.000	0.000	0.000
49	B	798	LYS	1	0.781	0.905	29.242	0.000	0.000	0.000	0.000	0.000	0.000
50	B	799	GLU	-1	-0.817	-0.897	29.307	-0.011	-0.011	0.000	0.000	0.000	0.000
51	B	800	GLN	0	-0.023	-0.015	25.853	0.001	0.001	0.000	0.000	0.000	0.000
52	B	801	LEU	0	-0.059	-0.035	24.858	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	802	ASN	0	-0.049	-0.037	25.294	-0.006	-0.006	0.000	0.000	0.000	0.000
54	B	803	GLU	-1	-0.922	-0.960	22.930	-0.008	-0.008	0.000	0.000	0.000	0.000
55	B	804	TYR	0	-0.050	-0.061	18.111	-0.012	-0.012	0.000	0.000	0.000	0.000
56	B	805	LYS	1	0.811	0.908	20.449	0.023	0.023	0.000	0.000	0.000	0.000
57	B	806	GLY	0	0.030	0.021	20.913	-0.013	-0.013	0.000	0.000	0.000	0.000
58	B	807	HIS	0	0.014	0.022	14.091	-0.039	-0.039	0.000	0.000	0.000	0.000
59	B	808	LEU	0	0.015	0.004	15.973	-0.024	-0.024	0.000	0.000	0.000	0.000
60	B	809	SER	0	-0.054	-0.031	16.468	-0.027	-0.027	0.000	0.000	0.000	0.000
61	B	810	GLY	0	-0.007	-0.007	14.783	-0.028	-0.028	0.000	0.000	0.000	0.000
62	B	811	LEU	0	-0.011	-0.014	11.041	-0.070	-0.070	0.000	0.000	0.000	0.000
63	B	812	ALA	0	0.040	0.014	11.919	-0.060	-0.060	0.000	0.000	0.000	0.000
64	B	813	LYS	1	0.928	0.960	12.757	0.181	0.181	0.000	0.000	0.000	0.000
65	B	814	ARG	1	0.780	0.870	5.995	0.438	0.438	0.000	0.000	0.000	0.000
66	B	815	ALA	0	0.013	0.004	8.681	-0.097	-0.097	0.000	0.000	0.000	0.000
67	B	816	LYS	1	0.899	0.945	10.726	0.140	0.140	0.000	0.000	0.000	0.000
68	B	817	ALA	0	-0.017	0.000	9.945	0.003	0.003	0.000	0.000	0.000	0.000
69	B	818	VAL	0	-0.027	-0.009	3.817	-0.157	-0.033	0.001	-0.020	-0.104	0.000
70	B	819	GLY	0	0.066	0.030	7.189	0.023	0.023	0.000	0.000	0.000	0.000
71	B	820	SER	0	-0.073	-0.049	6.473	-0.093	-0.093	0.000	0.000	0.000	0.000
72	B	821	GLY	0	0.004	0.017	7.986	0.078	0.078	0.000	0.000	0.000	0.000
73	B	822	SER	0	0.006	0.010	10.248	0.023	0.023	0.000	0.000	0.000	0.000
74	B	823	GLY	0	0.031	0.011	11.492	0.026	0.026	0.000	0.000	0.000	0.000
75	B	889	ASN	0	-0.025	-0.025	10.310	-0.047	-0.047	0.000	0.000	0.000	0.000
76	B	890	GLN	0	0.007	0.010	12.192	-0.007	-0.007	0.000	0.000	0.000	0.000
77	B	891	GLU	-1	-0.778	-0.886	13.841	0.020	0.020	0.000	0.000	0.000	0.000
78	B	892	ALA	0	-0.035	-0.005	10.007	0.010	0.010	0.000	0.000	0.000	0.000
79	B	893	GLN	0	-0.039	-0.046	11.913	-0.008	-0.008	0.000	0.000	0.000	0.000
80	B	894	GLU	-1	-0.805	-0.881	14.556	-0.049	-0.049	0.000	0.000	0.000	0.000
81	B	895	ALA	0	-0.025	-0.006	13.807	0.017	0.017	0.000	0.000	0.000	0.000
82	B	896	VAL	0	-0.001	-0.008	13.230	0.011	0.011	0.000	0.000	0.000	0.000
83	B	897	THR	0	-0.014	-0.012	16.122	0.009	0.009	0.000	0.000	0.000	0.000
84	B	898	ARG	1	0.786	0.882	15.946	-0.051	-0.051	0.000	0.000	0.000	0.000
85	B	899	LEU	0	-0.009	0.003	15.478	0.007	0.007	0.000	0.000	0.000	0.000
86	B	900	GLU	-1	-0.792	-0.892	19.666	-0.034	-0.034	0.000	0.000	0.000	0.000
87	B	901	ALA	0	-0.024	-0.006	21.811	0.004	0.004	0.000	0.000	0.000	0.000
88	B	902	GLN	0	-0.041	-0.029	21.089	0.002	0.002	0.000	0.000	0.000	0.000
89	B	903	HIS	0	-0.010	-0.021	22.486	0.001	0.001	0.000	0.000	0.000	0.000
90	B	904	GLN	0	0.059	0.026	24.439	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	905	ALA	0	0.009	0.014	27.269	0.001	0.001	0.000	0.000	0.000	0.000
92	B	906	LEU	0	-0.022	-0.007	24.884	0.002	0.002	0.000	0.000	0.000	0.000
93	B	907	VAL	0	0.001	0.004	27.936	0.000	0.000	0.000	0.000	0.000	0.000
94	B	908	THR	0	-0.031	-0.026	30.516	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	909	LEU	0	-0.018	-0.010	31.510	0.001	0.001	0.000	0.000	0.000	0.000
96	B	910	TRP	0	-0.012	-0.012	32.156	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	911	HIS	0	0.020	0.004	34.109	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	912	GLN	0	-0.067	-0.030	36.679	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	913	LEU	0	0.036	0.008	35.101	0.000	0.000	0.000	0.000	0.000	0.000
100	B	914	HIS	0	0.017	0.020	37.925	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	915	VAL	0	0.028	0.007	39.748	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	916	ASP	-1	-0.783	-0.878	41.513	0.012	0.012	0.000	0.000	0.000	0.000
103	B	917	MET	0	-0.033	-0.009	39.331	0.000	0.000	0.000	0.000	0.000	0.000
104	B	918	LYS	1	0.910	0.962	42.221	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	919	SER	0	-0.046	-0.026	45.949	0.000	0.000	0.000	0.000	0.000	0.000
106	B	920	LEU	0	0.001	-0.005	45.697	0.000	0.000	0.000	0.000	0.000	0.000
107	B	921	LEU	0	0.016	0.018	47.469	0.000	0.000	0.000	0.000	0.000	0.000
108	B	922	ALA	0	0.000	0.006	49.681	0.000	0.000	0.000	0.000	0.000	0.000
109	B	923	TRP	0	-0.053	-0.037	51.802	0.000	0.000	0.000	0.000	0.000	0.000
110	B	924	GLN	0	-0.026	-0.031	51.766	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	925	SER	0	-0.069	-0.037	52.923	0.000	0.000	0.000	0.000	0.000	0.000
112	B	926	LEU	0	0.022	0.013	55.579	0.000	0.000	0.000	0.000	0.000	0.000
113	B	927	ARG	1	0.871	0.908	57.436	-0.007	-0.007	0.000	0.000	0.000	0.000
114	B	928	ARG	1	0.849	0.912	56.697	-0.006	-0.006	0.000	0.000	0.000	0.000
115	B	929	ASP	-1	-0.760	-0.855	59.168	0.004	0.004	0.000	0.000	0.000	0.000
116	B	930	VAL	0	-0.006	-0.032	61.671	0.000	0.000	0.000	0.000	0.000	0.000
117	B	931	GLN	0	0.005	0.001	62.402	0.000	0.000	0.000	0.000	0.000	0.000
118	B	932	LEU	0	-0.018	0.000	64.148	0.000	0.000	0.000	0.000	0.000	0.000
119	B	933	ILE	0	0.012	-0.002	65.372	0.000	0.000	0.000	0.000	0.000	0.000
120	B	934	ARG	1	0.848	0.899	66.430	-0.005	-0.005	0.000	0.000	0.000	0.000
121	B	935	SER	0	-0.046	-0.021	68.080	0.000	0.000	0.000	0.000	0.000	0.000
122	B	936	TRP	0	-0.044	-0.018	68.104	0.000	0.000	0.000	0.000	0.000	0.000
123	B	937	SER	0	0.058	0.016	72.698	0.000	0.000	0.000	0.000	0.000	0.000
124	B	938	LEU	0	0.049	0.009	76.420	0.000	0.000	0.000	0.000	0.000	0.000
125	B	939	ALA	0	0.026	0.015	78.986	0.000	0.000	0.000	0.000	0.000	0.000
126	B	940	THR	0	0.026	0.022	73.423	0.000	0.000	0.000	0.000	0.000	0.000
127	B	941	PHE	0	0.013	0.004	72.212	0.000	0.000	0.000	0.000	0.000	0.000
128	B	942	ARG	1	0.785	0.892	75.430	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	943	THR	0	-0.033	-0.016	75.994	0.000	0.000	0.000	0.000	0.000	0.000
130	B	944	LEU	0	-0.050	-0.001	69.721	0.000	0.000	0.000	0.000	0.000	0.000
131	B	945	LYS	1	0.885	0.929	69.502	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	946	PRO	0	0.017	-0.011	71.806	0.000	0.000	0.000	0.000	0.000	0.000
133	B	947	GLU	-1	-0.836	-0.911	68.366	0.001	0.001	0.000	0.000	0.000	0.000
134	B	948	GLU	-1	-0.771	-0.877	66.576	0.002	0.002	0.000	0.000	0.000	0.000
135	B	949	GLN	0	-0.007	0.012	66.990	0.000	0.000	0.000	0.000	0.000	0.000
136	B	950	ARG	1	0.877	0.921	67.074	0.000	0.000	0.000	0.000	0.000	0.000
137	B	951	GLN	0	0.013	0.011	60.457	0.000	0.000	0.000	0.000	0.000	0.000
138	B	952	ALA	0	0.040	0.031	62.767	0.000	0.000	0.000	0.000	0.000	0.000
139	B	953	LEU	0	0.006	0.013	63.723	0.000	0.000	0.000	0.000	0.000	0.000
140	B	954	HIS	0	-0.014	-0.007	58.007	0.000	0.000	0.000	0.000	0.000	0.000
141	B	955	SER	0	-0.028	-0.034	58.927	0.000	0.000	0.000	0.000	0.000	0.000
142	B	956	LEU	0	0.013	0.013	58.797	0.000	0.000	0.000	0.000	0.000	0.000
143	B	957	GLU	-1	-0.809	-0.880	59.745	0.000	0.000	0.000	0.000	0.000	0.000
144	B	958	LEU	0	-0.035	-0.006	54.147	0.000	0.000	0.000	0.000	0.000	0.000
145	B	959	HIS	0	-0.046	-0.052	53.626	0.000	0.000	0.000	0.000	0.000	0.000
146	B	960	TYR	0	-0.018	-0.014	55.080	0.001	0.001	0.000	0.000	0.000	0.000
147	B	961	GLN	0	-0.009	-0.026	55.592	0.000	0.000	0.000	0.000	0.000	0.000
148	B	962	ALA	0	-0.061	-0.024	51.171	0.000	0.000	0.000	0.000	0.000	0.000
149	B	963	PHE	0	0.027	0.014	50.978	0.000	0.000	0.000	0.000	0.000	0.000
150	B	964	LEU	0	-0.003	0.012	51.984	0.000	0.000	0.000	0.000	0.000	0.000
151	B	965	ARG	1	0.766	0.869	48.086	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	966	ASP	-1	-0.760	-0.862	46.744	0.001	0.001	0.000	0.000	0.000	0.000
153	B	967	SER	0	-0.050	-0.050	47.036	0.001	0.001	0.000	0.000	0.000	0.000
154	B	968	GLN	0	-0.086	-0.034	47.913	0.001	0.001	0.000	0.000	0.000	0.000
155	B	969	ASP	-1	-0.882	-0.949	43.022	0.001	0.001	0.000	0.000	0.000	0.000
156	B	970	ALA	0	-0.020	0.013	43.844	0.001	0.001	0.000	0.000	0.000	0.000
157	B	971	GLY	0	0.021	0.016	44.279	0.000	0.000	0.000	0.000	0.000	0.000
158	B	972	GLY	0	-0.025	-0.024	45.398	0.000	0.000	0.000	0.000	0.000	0.000
159	B	973	PHE	0	0.024	0.019	47.858	0.000	0.000	0.000	0.000	0.000	0.000
160	B	974	GLY	0	0.045	0.019	50.614	0.000	0.000	0.000	0.000	0.000	0.000
161	B	975	PRO	0	0.005	-0.015	52.802	0.000	0.000	0.000	0.000	0.000	0.000
162	B	976	GLU	-1	-0.779	-0.853	55.276	0.005	0.005	0.000	0.000	0.000	0.000
163	B	977	ASP	-1	-0.863	-0.924	54.857	0.008	0.008	0.000	0.000	0.000	0.000
164	B	978	ARG	1	0.915	0.949	50.416	-0.004	-0.004	0.000	0.000	0.000	0.000
165	B	979	LEU	0	0.051	0.034	56.326	0.000	0.000	0.000	0.000	0.000	0.000
166	B	980	MET	0	-0.083	-0.002	58.501	0.000	0.000	0.000	0.000	0.000	0.000
167	B	981	ALA	0	0.026	0.003	57.790	0.000	0.000	0.000	0.000	0.000	0.000
168	B	982	GLU	-1	-0.852	-0.909	59.915	0.002	0.002	0.000	0.000	0.000	0.000
169	B	983	ARG	1	0.784	0.853	62.093	-0.005	-0.005	0.000	0.000	0.000	0.000
170	B	984	GLU	-1	-0.817	-0.877	62.572	0.006	0.006	0.000	0.000	0.000	0.000
171	B	985	TYR	0	0.020	-0.013	62.017	0.000	0.000	0.000	0.000	0.000	0.000
172	B	986	GLY	0	0.031	0.023	64.091	0.000	0.000	0.000	0.000	0.000	0.000
173	B	987	SER	0	-0.059	-0.043	67.226	0.000	0.000	0.000	0.000	0.000	0.000
174	B	988	CYS	0	-0.100	-0.018	65.683	0.000	0.000	0.000	0.000	0.000	0.000
175	B	989	SER	0	0.018	0.012	66.564	0.000	0.000	0.000	0.000	0.000	0.000
176	B	990	HIS	0	-0.037	-0.019	69.104	0.000	0.000	0.000	0.000	0.000	0.000
177	B	991	HIS	0	-0.044	-0.027	71.435	0.000	0.000	0.000	0.000	0.000	0.000
178	B	992	TYR	0	0.013	-0.011	70.407	0.000	0.000	0.000	0.000	0.000	0.000
179	B	993	GLN	0	-0.045	-0.026	72.510	0.000	0.000	0.000	0.000	0.000	0.000
180	B	994	GLN	0	-0.022	-0.001	74.900	0.000	0.000	0.000	0.000	0.000	0.000
181	B	995	LEU	0	-0.062	-0.009	73.115	0.000	0.000	0.000	0.000	0.000	0.000
182	B	996	LEU	0	-0.006	0.012	74.388	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:750:ALA)