FMO DATABASE

FMODB ID: Z663N

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	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	-1757870.938455
FMO2-HF: Nuclear repulsion	1684692.392637
FMO2-HF: Total energy	-73178.545818
FMO2-MP2: Total energy	-73393.684941

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.
-4.86	-1.456	0.069	-1.399	-2.072	0.006

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 : 0.004 / q_NPA : -0.002

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	0.008	0.000	3.189	-1.486	0.575	0.020	-0.970	-1.111	0.004
4	B	753	GLN	0	-0.032	-0.015	3.329	-2.294	-1.236	0.050	-0.382	-0.725	0.002
5	B	754	PHE	0	-0.006	0.004	4.667	-0.913	-0.728	-0.001	-0.033	-0.151	0.000
6	B	755	PHE	0	0.043	0.002	6.509	0.003	0.003	0.000	0.000	0.000	0.000
7	B	756	SER	0	-0.011	0.008	8.244	-0.106	-0.106	0.000	0.000	0.000	0.000
8	B	757	ASP	-1	-0.740	-0.850	9.001	0.341	0.341	0.000	0.000	0.000	0.000
9	B	758	VAL	0	-0.015	-0.003	10.845	-0.075	-0.075	0.000	0.000	0.000	0.000
10	B	759	ARG	1	0.931	0.970	12.594	-0.278	-0.278	0.000	0.000	0.000	0.000
11	B	760	GLU	-1	-0.919	-0.967	13.554	0.266	0.266	0.000	0.000	0.000	0.000
12	B	761	ALA	0	0.009	0.008	15.100	-0.035	-0.035	0.000	0.000	0.000	0.000
13	B	762	GLU	-1	-0.867	-0.914	16.909	0.107	0.107	0.000	0.000	0.000	0.000
14	B	763	GLY	0	-0.001	-0.005	18.571	-0.015	-0.015	0.000	0.000	0.000	0.000
15	B	764	GLN	0	0.011	0.023	17.395	-0.039	-0.039	0.000	0.000	0.000	0.000
16	B	765	LEU	0	0.033	0.028	20.608	-0.015	-0.015	0.000	0.000	0.000	0.000
17	B	766	GLN	0	-0.029	-0.020	22.959	-0.014	-0.014	0.000	0.000	0.000	0.000
18	B	767	LYS	1	0.821	0.871	24.208	-0.117	-0.117	0.000	0.000	0.000	0.000
19	B	768	LEU	0	0.052	0.029	25.476	-0.007	-0.007	0.000	0.000	0.000	0.000
20	B	769	GLN	0	0.045	0.023	27.170	-0.005	-0.005	0.000	0.000	0.000	0.000
21	B	770	GLU	-1	-0.899	-0.917	28.090	0.088	0.088	0.000	0.000	0.000	0.000
22	B	771	ALA	0	-0.016	-0.002	30.163	-0.004	-0.004	0.000	0.000	0.000	0.000
23	B	772	LEU	0	0.035	0.021	30.558	-0.004	-0.004	0.000	0.000	0.000	0.000
24	B	773	ARG	1	0.902	0.945	30.136	-0.060	-0.060	0.000	0.000	0.000	0.000
25	B	774	ARG	1	0.919	0.988	31.050	-0.069	-0.069	0.000	0.000	0.000	0.000
26	B	775	LYS	1	0.810	0.888	33.630	-0.049	-0.049	0.000	0.000	0.000	0.000
27	B	776	TYR	0	-0.013	-0.029	34.509	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	777	SER	0	-0.025	-0.023	38.299	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	778	CYS	0	-0.054	-0.015	40.720	0.000	0.000	0.000	0.000	0.000	0.000
30	B	779	ASP	-1	-0.775	-0.868	44.344	0.025	0.025	0.000	0.000	0.000	0.000
31	B	780	ARG	1	0.834	0.897	47.703	-0.018	-0.018	0.000	0.000	0.000	0.000
32	B	781	SER	0	-0.113	-0.064	49.869	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	782	ALA	0	-0.018	0.003	47.619	0.000	0.000	0.000	0.000	0.000	0.000
34	B	783	THR	0	0.023	0.003	49.596	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	784	VAL	0	0.045	0.010	49.804	0.001	0.001	0.000	0.000	0.000	0.000
36	B	785	THR	0	0.045	0.014	49.692	0.000	0.000	0.000	0.000	0.000	0.000
37	B	786	ARG	1	0.993	1.008	42.232	-0.031	-0.031	0.000	0.000	0.000	0.000
38	B	787	LEU	0	0.002	0.000	45.311	0.001	0.001	0.000	0.000	0.000	0.000
39	B	788	GLU	-1	-0.897	-0.962	44.798	0.017	0.017	0.000	0.000	0.000	0.000
40	B	789	ASP	-1	-0.928	-0.956	43.869	0.025	0.025	0.000	0.000	0.000	0.000
41	B	790	LEU	0	-0.045	-0.033	40.249	0.001	0.001	0.000	0.000	0.000	0.000
42	B	791	LEU	0	-0.023	-0.017	39.988	0.001	0.001	0.000	0.000	0.000	0.000
43	B	792	GLN	0	-0.024	-0.007	40.154	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	793	ASP	-1	-0.895	-0.941	37.587	0.034	0.034	0.000	0.000	0.000	0.000
45	B	794	ALA	0	-0.047	-0.015	35.909	0.003	0.003	0.000	0.000	0.000	0.000
46	B	795	GLN	0	-0.065	-0.054	34.816	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	796	ASP	-1	-0.845	-0.905	31.754	0.043	0.043	0.000	0.000	0.000	0.000
48	B	797	GLU	-1	-0.768	-0.869	30.330	0.051	0.051	0.000	0.000	0.000	0.000
49	B	798	LYS	1	0.766	0.889	29.541	-0.018	-0.018	0.000	0.000	0.000	0.000
50	B	799	GLU	-1	-0.832	-0.910	29.791	0.017	0.017	0.000	0.000	0.000	0.000
51	B	800	GLN	0	-0.011	-0.001	26.016	0.005	0.005	0.000	0.000	0.000	0.000
52	B	801	LEU	0	-0.067	-0.035	25.046	0.002	0.002	0.000	0.000	0.000	0.000
53	B	802	ASN	0	-0.048	-0.040	25.523	-0.005	-0.005	0.000	0.000	0.000	0.000
54	B	803	GLU	-1	-0.931	-0.958	23.301	0.035	0.035	0.000	0.000	0.000	0.000
55	B	804	TYR	0	-0.040	-0.047	18.400	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	805	LYS	1	0.808	0.904	20.646	-0.008	-0.008	0.000	0.000	0.000	0.000
57	B	806	GLY	0	0.015	0.009	21.002	-0.010	-0.010	0.000	0.000	0.000	0.000
58	B	807	HIS	0	0.025	0.032	14.676	-0.033	-0.033	0.000	0.000	0.000	0.000
59	B	808	LEU	0	0.020	-0.002	16.084	-0.006	-0.006	0.000	0.000	0.000	0.000
60	B	809	SER	0	-0.057	-0.026	17.002	-0.023	-0.023	0.000	0.000	0.000	0.000
61	B	810	GLY	0	0.007	-0.005	14.691	-0.026	-0.026	0.000	0.000	0.000	0.000
62	B	811	LEU	0	0.003	-0.007	11.220	-0.054	-0.054	0.000	0.000	0.000	0.000
63	B	812	ALA	0	0.051	0.021	12.598	-0.042	-0.042	0.000	0.000	0.000	0.000
64	B	813	LYS	1	0.902	0.954	13.064	0.117	0.117	0.000	0.000	0.000	0.000
65	B	814	ARG	1	0.783	0.858	6.290	0.022	0.022	0.000	0.000	0.000	0.000
66	B	815	ALA	0	0.014	0.028	8.824	-0.104	-0.104	0.000	0.000	0.000	0.000
67	B	816	LYS	1	0.921	0.949	10.535	0.079	0.079	0.000	0.000	0.000	0.000
68	B	817	ALA	0	-0.042	-0.011	10.369	-0.008	-0.008	0.000	0.000	0.000	0.000
69	B	818	VAL	0	0.001	-0.015	4.008	-0.159	-0.059	0.000	-0.014	-0.085	0.000
70	B	819	GLY	0	0.051	0.057	6.883	0.014	0.014	0.000	0.000	0.000	0.000
71	B	820	SER	0	-0.056	-0.052	6.327	-0.096	-0.096	0.000	0.000	0.000	0.000
72	B	821	GLY	0	-0.005	0.002	8.377	0.068	0.068	0.000	0.000	0.000	0.000
73	B	822	SER	0	0.012	0.015	10.702	0.017	0.017	0.000	0.000	0.000	0.000
74	B	823	GLY	0	0.048	0.022	11.980	0.023	0.023	0.000	0.000	0.000	0.000
75	B	889	ASN	0	-0.029	-0.018	10.437	-0.028	-0.028	0.000	0.000	0.000	0.000
76	B	890	GLN	0	-0.010	-0.011	12.167	-0.003	-0.003	0.000	0.000	0.000	0.000
77	B	891	GLU	-1	-0.854	-0.931	13.922	0.032	0.032	0.000	0.000	0.000	0.000
78	B	892	ALA	0	-0.035	-0.003	10.316	0.021	0.021	0.000	0.000	0.000	0.000
79	B	893	GLN	0	-0.068	-0.066	12.231	0.015	0.015	0.000	0.000	0.000	0.000
80	B	894	GLU	-1	-0.789	-0.873	14.698	-0.035	-0.035	0.000	0.000	0.000	0.000
81	B	895	ALA	0	-0.036	-0.005	14.066	0.019	0.019	0.000	0.000	0.000	0.000
82	B	896	VAL	0	0.001	-0.010	13.178	0.016	0.016	0.000	0.000	0.000	0.000
83	B	897	THR	0	-0.023	-0.019	16.147	0.007	0.007	0.000	0.000	0.000	0.000
84	B	898	ARG	1	0.852	0.913	16.762	-0.077	-0.077	0.000	0.000	0.000	0.000
85	B	899	LEU	0	-0.004	0.005	16.006	0.006	0.006	0.000	0.000	0.000	0.000
86	B	900	GLU	-1	-0.769	-0.878	20.044	0.005	0.005	0.000	0.000	0.000	0.000
87	B	901	ALA	0	-0.029	-0.007	21.956	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	902	GLN	0	-0.017	-0.014	21.459	0.002	0.002	0.000	0.000	0.000	0.000
89	B	903	HIS	0	-0.027	-0.022	22.487	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	904	GLN	0	0.050	0.017	24.462	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	905	ALA	0	0.001	0.001	27.361	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	906	LEU	0	-0.013	0.002	25.641	0.001	0.001	0.000	0.000	0.000	0.000
93	B	907	VAL	0	0.006	0.012	28.331	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	908	THR	0	-0.035	-0.026	30.926	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	909	LEU	0	0.010	0.010	32.192	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	910	TRP	0	-0.015	-0.006	32.396	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	911	HIS	0	0.048	0.008	34.360	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	912	GLN	0	-0.038	-0.001	36.743	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	913	LEU	0	0.019	-0.009	35.352	0.000	0.000	0.000	0.000	0.000	0.000
100	B	914	HIS	0	-0.022	0.001	38.118	-0.003	-0.003	0.000	0.000	0.000	0.000
101	B	915	VAL	0	0.006	-0.006	39.926	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	916	ASP	-1	-0.791	-0.896	42.158	0.021	0.021	0.000	0.000	0.000	0.000
103	B	917	MET	0	-0.034	-0.005	39.757	0.000	0.000	0.000	0.000	0.000	0.000
104	B	918	LYS	1	0.931	0.972	42.322	-0.015	-0.015	0.000	0.000	0.000	0.000
105	B	919	SER	0	-0.022	0.001	46.251	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	920	LEU	0	0.007	-0.010	46.049	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	921	LEU	0	-0.010	-0.002	47.799	0.000	0.000	0.000	0.000	0.000	0.000
108	B	922	ALA	0	-0.005	0.007	49.961	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	923	TRP	0	-0.055	-0.039	52.047	0.000	0.000	0.000	0.000	0.000	0.000
110	B	924	GLN	0	-0.020	-0.021	52.253	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	925	SER	0	-0.078	-0.040	53.268	0.000	0.000	0.000	0.000	0.000	0.000
112	B	926	LEU	0	0.023	0.014	55.892	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	927	ARG	1	0.901	0.934	57.754	-0.013	-0.013	0.000	0.000	0.000	0.000
114	B	928	ARG	1	0.836	0.903	57.226	-0.012	-0.012	0.000	0.000	0.000	0.000
115	B	929	ASP	-1	-0.754	-0.852	59.419	0.010	0.010	0.000	0.000	0.000	0.000
116	B	930	VAL	0	-0.001	-0.027	62.149	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	931	GLN	0	0.003	-0.005	62.909	0.000	0.000	0.000	0.000	0.000	0.000
118	B	932	LEU	0	-0.020	-0.006	64.185	0.000	0.000	0.000	0.000	0.000	0.000
119	B	933	ILE	0	-0.001	-0.008	66.031	0.000	0.000	0.000	0.000	0.000	0.000
120	B	934	ARG	1	0.882	0.937	66.963	-0.010	-0.010	0.000	0.000	0.000	0.000
121	B	935	SER	0	-0.051	-0.021	68.570	0.000	0.000	0.000	0.000	0.000	0.000
122	B	936	TRP	0	-0.042	-0.010	68.706	0.000	0.000	0.000	0.000	0.000	0.000
123	B	937	SER	0	0.079	0.038	73.212	0.000	0.000	0.000	0.000	0.000	0.000
124	B	938	LEU	0	0.043	-0.005	76.921	0.000	0.000	0.000	0.000	0.000	0.000
125	B	939	ALA	0	-0.011	-0.007	79.492	0.000	0.000	0.000	0.000	0.000	0.000
126	B	940	THR	0	0.017	0.010	73.998	0.000	0.000	0.000	0.000	0.000	0.000
127	B	941	PHE	0	-0.006	0.003	72.737	0.000	0.000	0.000	0.000	0.000	0.000
128	B	942	ARG	1	0.850	0.923	75.892	-0.006	-0.006	0.000	0.000	0.000	0.000
129	B	943	THR	0	-0.041	-0.014	76.412	0.000	0.000	0.000	0.000	0.000	0.000
130	B	944	LEU	0	-0.047	0.002	70.127	0.000	0.000	0.000	0.000	0.000	0.000
131	B	945	LYS	1	0.878	0.926	69.573	-0.008	-0.008	0.000	0.000	0.000	0.000
132	B	946	PRO	0	0.038	-0.003	72.323	0.000	0.000	0.000	0.000	0.000	0.000
133	B	947	GLU	-1	-0.846	-0.930	69.043	0.006	0.006	0.000	0.000	0.000	0.000
134	B	948	GLU	-1	-0.773	-0.875	66.920	0.008	0.008	0.000	0.000	0.000	0.000
135	B	949	GLN	0	-0.019	0.002	67.685	0.000	0.000	0.000	0.000	0.000	0.000
136	B	950	ARG	1	0.856	0.922	67.429	-0.005	-0.005	0.000	0.000	0.000	0.000
137	B	951	GLN	0	0.024	0.008	60.887	0.000	0.000	0.000	0.000	0.000	0.000
138	B	952	ALA	0	0.038	0.032	63.191	0.000	0.000	0.000	0.000	0.000	0.000
139	B	953	LEU	0	0.028	0.024	63.996	0.000	0.000	0.000	0.000	0.000	0.000
140	B	954	HIS	0	0.001	0.005	58.167	0.000	0.000	0.000	0.000	0.000	0.000
141	B	955	SER	0	-0.015	-0.027	59.180	0.000	0.000	0.000	0.000	0.000	0.000
142	B	956	LEU	0	0.007	0.016	59.014	0.000	0.000	0.000	0.000	0.000	0.000
143	B	957	GLU	-1	-0.832	-0.920	59.831	0.006	0.006	0.000	0.000	0.000	0.000
144	B	958	LEU	0	-0.025	-0.002	54.342	0.000	0.000	0.000	0.000	0.000	0.000
145	B	959	HIS	0	-0.051	-0.053	54.001	0.001	0.001	0.000	0.000	0.000	0.000
146	B	960	TYR	0	0.000	0.004	55.397	0.001	0.001	0.000	0.000	0.000	0.000
147	B	961	GLN	0	-0.043	-0.046	55.871	0.000	0.000	0.000	0.000	0.000	0.000
148	B	962	ALA	0	-0.071	-0.034	51.419	0.000	0.000	0.000	0.000	0.000	0.000
149	B	963	PHE	0	0.020	0.011	51.160	0.000	0.000	0.000	0.000	0.000	0.000
150	B	964	LEU	0	0.001	0.012	52.046	0.000	0.000	0.000	0.000	0.000	0.000
151	B	965	ARG	1	0.760	0.861	48.445	-0.009	-0.009	0.000	0.000	0.000	0.000
152	B	966	ASP	-1	-0.779	-0.852	46.893	0.011	0.011	0.000	0.000	0.000	0.000
153	B	967	SER	0	0.011	-0.022	47.449	0.001	0.001	0.000	0.000	0.000	0.000
154	B	968	GLN	0	-0.107	-0.041	48.080	0.000	0.000	0.000	0.000	0.000	0.000
155	B	969	ASP	-1	-0.887	-0.947	43.149	0.010	0.010	0.000	0.000	0.000	0.000
156	B	970	ALA	0	-0.013	0.017	43.970	0.001	0.001	0.000	0.000	0.000	0.000
157	B	971	GLY	0	0.036	0.027	44.838	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	972	GLY	0	-0.028	-0.033	45.938	0.000	0.000	0.000	0.000	0.000	0.000
159	B	973	PHE	0	0.013	0.023	48.040	0.000	0.000	0.000	0.000	0.000	0.000
160	B	974	GLY	0	0.051	0.025	51.069	0.000	0.000	0.000	0.000	0.000	0.000
161	B	975	PRO	0	0.006	-0.017	53.082	0.000	0.000	0.000	0.000	0.000	0.000
162	B	976	GLU	-1	-0.785	-0.864	55.242	0.009	0.009	0.000	0.000	0.000	0.000
163	B	977	ASP	-1	-0.855	-0.930	55.062	0.013	0.013	0.000	0.000	0.000	0.000
164	B	978	ARG	1	0.909	0.944	50.978	-0.011	-0.011	0.000	0.000	0.000	0.000
165	B	979	LEU	0	0.029	0.017	56.718	0.000	0.000	0.000	0.000	0.000	0.000
166	B	980	MET	0	-0.086	-0.020	58.940	0.000	0.000	0.000	0.000	0.000	0.000
167	B	981	ALA	0	0.022	0.010	58.024	0.000	0.000	0.000	0.000	0.000	0.000
168	B	982	GLU	-1	-0.884	-0.942	60.170	0.006	0.006	0.000	0.000	0.000	0.000
169	B	983	ARG	1	0.797	0.867	62.154	-0.009	-0.009	0.000	0.000	0.000	0.000
170	B	984	GLU	-1	-0.834	-0.903	62.937	0.010	0.010	0.000	0.000	0.000	0.000
171	B	985	TYR	0	0.014	0.014	62.308	0.000	0.000	0.000	0.000	0.000	0.000
172	B	986	GLY	0	0.029	0.023	64.388	0.000	0.000	0.000	0.000	0.000	0.000
173	B	987	SER	0	-0.054	-0.039	67.543	0.000	0.000	0.000	0.000	0.000	0.000
174	B	988	CYS	0	-0.091	-0.022	66.540	0.000	0.000	0.000	0.000	0.000	0.000
175	B	989	SER	0	0.017	0.004	66.784	0.000	0.000	0.000	0.000	0.000	0.000
176	B	990	HIS	0	-0.039	-0.015	69.306	0.000	0.000	0.000	0.000	0.000	0.000
177	B	991	HIS	0	-0.048	-0.023	71.756	0.000	0.000	0.000	0.000	0.000	0.000
178	B	992	TYR	0	0.017	-0.004	70.720	0.000	0.000	0.000	0.000	0.000	0.000
179	B	993	GLN	0	-0.041	-0.015	72.805	0.000	0.000	0.000	0.000	0.000	0.000
180	B	994	GLN	0	-0.011	-0.004	75.027	0.000	0.000	0.000	0.000	0.000	0.000
181	B	995	LEU	0	-0.056	-0.004	73.590	0.000	0.000	0.000	0.000	0.000	0.000
182	B	996	LEU	0	-0.008	0.008	74.534	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)