FMO DATABASE

FMODB ID: 6NN9Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1756728.66786
FMO2-HF: Nuclear repulsion	1683550.774469
FMO2-HF: Total energy	-73177.893391
FMO2-MP2: Total energy	-73393.03839

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.
-6.167	-2.649	0.073	-1.504	-2.086	0.007

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 : 0.007 / q_NPA : 0.006

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	0.017	0.004	3.482	-2.308	-0.101	0.023	-1.098	-1.132	0.005
4	B	753	GLN	0	-0.025	-0.006	3.370	-2.721	-1.690	0.051	-0.359	-0.723	0.002
5	B	754	PHE	0	-0.010	0.000	4.689	-0.910	-0.736	-0.001	-0.030	-0.142	0.000
6	B	755	PHE	0	0.035	-0.003	6.524	-0.037	-0.037	0.000	0.000	0.000	0.000
7	B	756	SER	0	-0.013	0.007	8.245	-0.126	-0.126	0.000	0.000	0.000	0.000
8	B	757	ASP	-1	-0.732	-0.863	9.194	0.221	0.221	0.000	0.000	0.000	0.000
9	B	758	VAL	0	-0.017	-0.006	10.810	-0.075	-0.075	0.000	0.000	0.000	0.000
10	B	759	ARG	1	0.925	0.966	12.621	-0.350	-0.350	0.000	0.000	0.000	0.000
11	B	760	GLU	-1	-0.934	-0.965	13.486	0.226	0.226	0.000	0.000	0.000	0.000
12	B	761	ALA	0	0.015	0.007	15.112	-0.039	-0.039	0.000	0.000	0.000	0.000
13	B	762	GLU	-1	-0.897	-0.938	16.933	0.145	0.145	0.000	0.000	0.000	0.000
14	B	763	GLY	0	-0.011	-0.005	18.601	-0.015	-0.015	0.000	0.000	0.000	0.000
15	B	764	GLN	0	-0.009	-0.013	18.128	-0.006	-0.006	0.000	0.000	0.000	0.000
16	B	765	LEU	0	0.031	0.029	20.910	-0.015	-0.015	0.000	0.000	0.000	0.000
17	B	766	GLN	0	0.003	0.013	22.986	-0.010	-0.010	0.000	0.000	0.000	0.000
18	B	767	LYS	1	0.815	0.872	24.238	-0.118	-0.118	0.000	0.000	0.000	0.000
19	B	768	LEU	0	0.043	0.021	25.507	-0.006	-0.006	0.000	0.000	0.000	0.000
20	B	769	GLN	0	0.037	0.022	27.190	-0.003	-0.003	0.000	0.000	0.000	0.000
21	B	770	GLU	-1	-0.935	-0.963	28.575	0.088	0.088	0.000	0.000	0.000	0.000
22	B	771	ALA	0	-0.019	0.001	30.191	-0.004	-0.004	0.000	0.000	0.000	0.000
23	B	772	LEU	0	0.037	0.019	30.778	-0.004	-0.004	0.000	0.000	0.000	0.000
24	B	773	ARG	1	0.923	0.957	30.682	-0.063	-0.063	0.000	0.000	0.000	0.000
25	B	774	ARG	1	0.923	0.982	31.176	-0.066	-0.066	0.000	0.000	0.000	0.000
26	B	775	LYS	1	0.825	0.903	33.646	-0.043	-0.043	0.000	0.000	0.000	0.000
27	B	776	TYR	0	-0.054	-0.070	34.440	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	777	SER	0	-0.016	-0.006	38.306	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	778	CYS	0	-0.064	-0.022	40.745	0.001	0.001	0.000	0.000	0.000	0.000
30	B	779	ASP	-1	-0.773	-0.859	44.369	0.026	0.026	0.000	0.000	0.000	0.000
31	B	780	ARG	1	0.814	0.886	47.728	-0.019	-0.019	0.000	0.000	0.000	0.000
32	B	781	SER	0	-0.103	-0.067	49.777	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	782	ALA	0	-0.011	0.006	47.630	0.000	0.000	0.000	0.000	0.000	0.000
34	B	783	THR	0	0.013	-0.002	49.622	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	784	VAL	0	0.062	0.014	49.828	0.000	0.000	0.000	0.000	0.000	0.000
36	B	785	THR	0	0.039	0.009	49.714	0.000	0.000	0.000	0.000	0.000	0.000
37	B	786	ARG	1	0.988	1.010	42.512	-0.028	-0.028	0.000	0.000	0.000	0.000
38	B	787	LEU	0	0.000	-0.002	45.336	0.001	0.001	0.000	0.000	0.000	0.000
39	B	788	GLU	-1	-0.922	-0.969	44.819	0.013	0.013	0.000	0.000	0.000	0.000
40	B	789	ASP	-1	-0.915	-0.949	43.886	0.019	0.019	0.000	0.000	0.000	0.000
41	B	790	LEU	0	-0.048	-0.033	40.403	0.001	0.001	0.000	0.000	0.000	0.000
42	B	791	LEU	0	-0.027	-0.023	40.009	0.001	0.001	0.000	0.000	0.000	0.000
43	B	792	GLN	0	-0.041	-0.019	40.172	-0.003	-0.003	0.000	0.000	0.000	0.000
44	B	793	ASP	-1	-0.851	-0.923	37.612	0.025	0.025	0.000	0.000	0.000	0.000
45	B	794	ALA	0	-0.044	0.024	35.931	0.002	0.002	0.000	0.000	0.000	0.000
46	B	795	GLN	0	-0.024	-0.022	34.833	0.000	0.000	0.000	0.000	0.000	0.000
47	B	796	ASP	-1	-0.886	-0.925	31.771	0.028	0.028	0.000	0.000	0.000	0.000
48	B	797	GLU	-1	-0.784	-0.910	30.439	0.040	0.040	0.000	0.000	0.000	0.000
49	B	798	LYS	1	0.798	0.914	29.558	-0.012	-0.012	0.000	0.000	0.000	0.000
50	B	799	GLU	-1	-0.847	-0.924	29.855	0.003	0.003	0.000	0.000	0.000	0.000
51	B	800	GLN	0	0.005	0.003	26.022	0.003	0.003	0.000	0.000	0.000	0.000
52	B	801	LEU	0	-0.068	-0.035	25.060	0.001	0.001	0.000	0.000	0.000	0.000
53	B	802	ASN	0	-0.032	-0.021	25.531	-0.003	-0.003	0.000	0.000	0.000	0.000
54	B	803	GLU	-1	-0.933	-0.956	23.383	0.007	0.007	0.000	0.000	0.000	0.000
55	B	804	TYR	0	-0.031	-0.021	18.745	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	805	LYS	1	0.827	0.914	20.652	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	806	GLY	0	0.037	0.012	20.999	-0.009	-0.009	0.000	0.000	0.000	0.000
58	B	807	HIS	0	0.033	0.056	14.967	-0.041	-0.041	0.000	0.000	0.000	0.000
59	B	808	LEU	0	0.015	-0.003	16.085	-0.010	-0.010	0.000	0.000	0.000	0.000
60	B	809	SER	0	-0.076	-0.049	16.995	-0.019	-0.019	0.000	0.000	0.000	0.000
61	B	810	GLY	0	0.010	-0.005	14.684	-0.027	-0.027	0.000	0.000	0.000	0.000
62	B	811	LEU	0	0.001	-0.008	11.410	-0.064	-0.064	0.000	0.000	0.000	0.000
63	B	812	ALA	0	0.051	0.022	12.586	-0.033	-0.033	0.000	0.000	0.000	0.000
64	B	813	LYS	1	0.897	0.957	12.985	0.182	0.182	0.000	0.000	0.000	0.000
65	B	814	ARG	1	0.779	0.856	6.604	0.121	0.121	0.000	0.000	0.000	0.000
66	B	815	ALA	0	0.020	0.033	8.745	-0.095	-0.095	0.000	0.000	0.000	0.000
67	B	816	LYS	1	0.899	0.943	10.426	0.079	0.079	0.000	0.000	0.000	0.000
68	B	817	ALA	0	-0.038	-0.005	10.321	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	818	VAL	0	-0.007	-0.018	3.950	-0.190	-0.084	0.000	-0.017	-0.089	0.000
70	B	819	GLY	0	0.050	0.057	6.242	0.025	0.025	0.000	0.000	0.000	0.000
71	B	820	SER	0	-0.057	-0.048	6.068	0.027	0.027	0.000	0.000	0.000	0.000
72	B	821	GLY	0	0.004	0.010	8.371	0.064	0.064	0.000	0.000	0.000	0.000
73	B	822	SER	0	0.013	0.009	10.780	0.010	0.010	0.000	0.000	0.000	0.000
74	B	823	GLY	0	0.055	0.028	12.063	0.012	0.012	0.000	0.000	0.000	0.000
75	B	889	ASN	0	0.004	-0.005	10.076	-0.045	-0.045	0.000	0.000	0.000	0.000
76	B	890	GLN	0	0.006	0.001	12.031	-0.010	-0.010	0.000	0.000	0.000	0.000
77	B	891	GLU	-1	-0.869	-0.933	13.739	0.106	0.106	0.000	0.000	0.000	0.000
78	B	892	ALA	0	-0.017	0.001	10.223	0.021	0.021	0.000	0.000	0.000	0.000
79	B	893	GLN	0	-0.071	-0.067	12.093	-0.007	-0.007	0.000	0.000	0.000	0.000
80	B	894	GLU	-1	-0.837	-0.897	14.576	-0.008	-0.008	0.000	0.000	0.000	0.000
81	B	895	ALA	0	-0.021	-0.003	14.074	0.013	0.013	0.000	0.000	0.000	0.000
82	B	896	VAL	0	-0.002	-0.012	13.248	0.009	0.009	0.000	0.000	0.000	0.000
83	B	897	THR	0	-0.017	-0.019	16.144	-0.002	-0.002	0.000	0.000	0.000	0.000
84	B	898	ARG	1	0.881	0.934	16.866	-0.127	-0.127	0.000	0.000	0.000	0.000
85	B	899	LEU	0	-0.011	0.004	15.964	0.003	0.003	0.000	0.000	0.000	0.000
86	B	900	GLU	-1	-0.762	-0.870	20.051	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	901	ALA	0	-0.030	-0.009	21.956	-0.002	-0.002	0.000	0.000	0.000	0.000
88	B	902	GLN	0	0.000	-0.006	21.719	0.003	0.003	0.000	0.000	0.000	0.000
89	B	903	HIS	0	-0.036	-0.021	22.467	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	904	GLN	0	0.051	0.017	24.471	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	905	ALA	0	-0.008	-0.004	27.367	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	906	LEU	0	-0.012	0.005	25.781	0.000	0.000	0.000	0.000	0.000	0.000
93	B	907	VAL	0	0.004	0.011	28.303	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	908	THR	0	-0.035	-0.027	30.935	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	909	LEU	0	0.002	0.006	32.256	0.000	0.000	0.000	0.000	0.000	0.000
96	B	910	TRP	0	-0.028	-0.018	32.402	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	911	HIS	0	0.036	-0.001	34.374	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	912	GLN	0	-0.029	0.006	36.757	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	913	LEU	0	0.017	-0.008	35.358	0.000	0.000	0.000	0.000	0.000	0.000
100	B	914	HIS	0	-0.059	-0.025	38.123	-0.003	-0.003	0.000	0.000	0.000	0.000
101	B	915	VAL	0	0.006	-0.003	39.941	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	916	ASP	-1	-0.801	-0.909	42.043	0.021	0.021	0.000	0.000	0.000	0.000
103	B	917	MET	0	-0.050	-0.015	39.979	0.000	0.000	0.000	0.000	0.000	0.000
104	B	918	LYS	1	0.972	0.993	42.697	-0.011	-0.011	0.000	0.000	0.000	0.000
105	B	919	SER	0	0.001	0.018	46.266	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	920	LEU	0	-0.009	-0.017	46.165	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	921	LEU	0	0.004	0.003	47.795	0.000	0.000	0.000	0.000	0.000	0.000
108	B	922	ALA	0	0.000	0.022	49.979	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	923	TRP	0	-0.022	-0.010	52.063	0.000	0.000	0.000	0.000	0.000	0.000
110	B	924	GLN	0	-0.009	-0.012	52.414	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	925	SER	0	-0.084	-0.056	53.225	0.000	0.000	0.000	0.000	0.000	0.000
112	B	926	LEU	0	0.034	0.018	55.909	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	927	ARG	1	0.891	0.935	57.782	-0.012	-0.012	0.000	0.000	0.000	0.000
114	B	928	ARG	1	0.847	0.912	57.279	-0.010	-0.010	0.000	0.000	0.000	0.000
115	B	929	ASP	-1	-0.746	-0.842	59.382	0.008	0.008	0.000	0.000	0.000	0.000
116	B	930	VAL	0	0.009	-0.017	62.167	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	931	GLN	0	-0.009	-0.006	63.128	0.000	0.000	0.000	0.000	0.000	0.000
118	B	932	LEU	0	-0.022	-0.010	64.249	0.000	0.000	0.000	0.000	0.000	0.000
119	B	933	ILE	0	-0.004	-0.007	65.943	0.000	0.000	0.000	0.000	0.000	0.000
120	B	934	ARG	1	0.884	0.934	67.020	-0.009	-0.009	0.000	0.000	0.000	0.000
121	B	935	SER	0	-0.052	-0.019	68.593	0.000	0.000	0.000	0.000	0.000	0.000
122	B	936	TRP	0	-0.024	0.001	68.640	0.000	0.000	0.000	0.000	0.000	0.000
123	B	937	SER	0	0.088	0.047	73.230	0.000	0.000	0.000	0.000	0.000	0.000
124	B	938	LEU	0	0.044	-0.002	76.940	0.000	0.000	0.000	0.000	0.000	0.000
125	B	939	ALA	0	-0.020	-0.011	79.509	0.000	0.000	0.000	0.000	0.000	0.000
126	B	940	THR	0	0.013	0.003	73.978	0.000	0.000	0.000	0.000	0.000	0.000
127	B	941	PHE	0	-0.011	0.009	72.728	0.000	0.000	0.000	0.000	0.000	0.000
128	B	942	ARG	1	0.847	0.921	75.909	-0.005	-0.005	0.000	0.000	0.000	0.000
129	B	943	THR	0	-0.064	-0.032	76.439	0.000	0.000	0.000	0.000	0.000	0.000
130	B	944	LEU	0	-0.028	0.008	70.055	0.000	0.000	0.000	0.000	0.000	0.000
131	B	945	LYS	1	0.860	0.929	69.268	-0.005	-0.005	0.000	0.000	0.000	0.000
132	B	946	PRO	0	0.025	-0.010	72.337	0.000	0.000	0.000	0.000	0.000	0.000
133	B	947	GLU	-1	-0.829	-0.923	69.020	0.003	0.003	0.000	0.000	0.000	0.000
134	B	948	GLU	-1	-0.764	-0.879	66.837	0.005	0.005	0.000	0.000	0.000	0.000
135	B	949	GLN	0	-0.024	-0.007	67.699	0.000	0.000	0.000	0.000	0.000	0.000
136	B	950	ARG	1	0.854	0.920	67.478	-0.003	-0.003	0.000	0.000	0.000	0.000
137	B	951	GLN	0	0.038	0.015	60.848	0.000	0.000	0.000	0.000	0.000	0.000
138	B	952	ALA	0	0.034	0.032	63.204	0.000	0.000	0.000	0.000	0.000	0.000
139	B	953	LEU	0	0.025	0.024	64.009	0.000	0.000	0.000	0.000	0.000	0.000
140	B	954	HIS	0	0.003	0.005	58.162	0.000	0.000	0.000	0.000	0.000	0.000
141	B	955	SER	0	-0.012	-0.027	59.183	0.000	0.000	0.000	0.000	0.000	0.000
142	B	956	LEU	0	0.005	0.014	59.027	0.000	0.000	0.000	0.000	0.000	0.000
143	B	957	GLU	-1	-0.864	-0.931	59.842	0.004	0.004	0.000	0.000	0.000	0.000
144	B	958	LEU	0	-0.021	-0.005	54.356	0.000	0.000	0.000	0.000	0.000	0.000
145	B	959	HIS	0	-0.070	-0.069	54.325	0.000	0.000	0.000	0.000	0.000	0.000
146	B	960	TYR	0	0.008	0.008	55.409	0.001	0.001	0.000	0.000	0.000	0.000
147	B	961	GLN	0	-0.044	-0.045	55.923	0.000	0.000	0.000	0.000	0.000	0.000
148	B	962	ALA	0	-0.072	-0.035	51.405	0.000	0.000	0.000	0.000	0.000	0.000
149	B	963	PHE	0	0.014	0.010	51.169	0.000	0.000	0.000	0.000	0.000	0.000
150	B	964	LEU	0	-0.004	0.010	52.056	0.001	0.001	0.000	0.000	0.000	0.000
151	B	965	ARG	1	0.796	0.895	48.557	-0.007	-0.007	0.000	0.000	0.000	0.000
152	B	966	ASP	-1	-0.822	-0.886	46.876	0.009	0.009	0.000	0.000	0.000	0.000
153	B	967	SER	0	-0.010	-0.037	47.459	0.001	0.001	0.000	0.000	0.000	0.000
154	B	968	GLN	0	-0.118	-0.060	48.087	0.001	0.001	0.000	0.000	0.000	0.000
155	B	969	ASP	-1	-0.888	-0.945	43.114	0.011	0.011	0.000	0.000	0.000	0.000
156	B	970	ALA	0	-0.007	0.017	43.980	0.002	0.002	0.000	0.000	0.000	0.000
157	B	971	GLY	0	0.046	0.035	44.831	0.000	0.000	0.000	0.000	0.000	0.000
158	B	972	GLY	0	-0.022	-0.027	45.952	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	973	PHE	0	0.013	0.019	48.149	0.000	0.000	0.000	0.000	0.000	0.000
160	B	974	GLY	0	0.046	0.030	51.015	0.000	0.000	0.000	0.000	0.000	0.000
161	B	975	PRO	0	0.007	-0.027	52.954	0.000	0.000	0.000	0.000	0.000	0.000
162	B	976	GLU	-1	-0.780	-0.857	55.253	0.010	0.010	0.000	0.000	0.000	0.000
163	B	977	ASP	-1	-0.887	-0.954	55.029	0.013	0.013	0.000	0.000	0.000	0.000
164	B	978	ARG	1	0.949	0.982	51.360	-0.011	-0.011	0.000	0.000	0.000	0.000
165	B	979	LEU	0	0.012	0.011	56.729	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	980	MET	0	-0.060	-0.025	59.865	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	981	ALA	0	0.006	0.004	58.050	0.000	0.000	0.000	0.000	0.000	0.000
168	B	982	GLU	-1	-0.898	-0.948	60.183	0.006	0.006	0.000	0.000	0.000	0.000
169	B	983	ARG	1	0.817	0.878	62.384	-0.010	-0.010	0.000	0.000	0.000	0.000
170	B	984	GLU	-1	-0.844	-0.909	62.927	0.010	0.010	0.000	0.000	0.000	0.000
171	B	985	TYR	0	0.035	0.018	62.326	0.000	0.000	0.000	0.000	0.000	0.000
172	B	986	GLY	0	0.033	0.024	64.401	0.000	0.000	0.000	0.000	0.000	0.000
173	B	987	SER	0	-0.052	-0.037	67.554	0.000	0.000	0.000	0.000	0.000	0.000
174	B	988	CYS	0	-0.070	-0.012	66.592	0.000	0.000	0.000	0.000	0.000	0.000
175	B	989	SER	0	-0.003	-0.010	66.796	0.000	0.000	0.000	0.000	0.000	0.000
176	B	990	HIS	0	-0.037	-0.015	69.317	0.000	0.000	0.000	0.000	0.000	0.000
177	B	991	HIS	0	-0.046	-0.022	71.776	0.000	0.000	0.000	0.000	0.000	0.000
178	B	992	TYR	0	0.030	0.004	70.773	0.000	0.000	0.000	0.000	0.000	0.000
179	B	993	GLN	0	-0.037	-0.013	72.817	0.000	0.000	0.000	0.000	0.000	0.000
180	B	994	GLN	0	-0.016	-0.003	75.038	0.000	0.000	0.000	0.000	0.000	0.000
181	B	995	LEU	0	-0.058	-0.004	73.505	0.000	0.000	0.000	0.000	0.000	0.000
182	B	996	LEU	0	-0.011	0.003	74.629	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)