FMO DATABASE

FMODB ID: 3MNQL

Calculation Name: 1KFU-S-Xray547

Preferred Name: Calpain 2

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1KFU

Chain ID: S

ChEMBL ID: CHEMBL2382

UniProt ID: P17655

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	184
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2007515.74071
FMO2-HF: Nuclear repulsion	1931307.963083
FMO2-HF: Total energy	-76207.777626
FMO2-MP2: Total energy	-76424.58835

3D Structure Molmil

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:785:THR)

Summations of interaction energy for fragment #1(A:785:THR)

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.
-191.334	-184.598	3.301	-5.538	-4.499	-0.065

Interaction energy analysis for fragmet #1(A:785:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.824 / q_NPA : 0.898

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	787	TYR	0	0.036	0.017	3.442	-6.497	-4.876	0.025	-0.734	-0.912	-0.003
27	A	811	ASP	-1	-0.942	-1.011	2.224	-110.181	-105.066	3.276	-4.804	-3.587	-0.062
4	A	788	SER	0	-0.014	-0.002	4.952	6.266	6.266	0.000	0.000	0.000	0.000
5	A	789	ASN	0	-0.035	-0.017	6.525	3.423	3.423	0.000	0.000	0.000	0.000
6	A	790	ILE	0	-0.002	-0.001	9.078	0.675	0.675	0.000	0.000	0.000	0.000
7	A	791	GLU	-1	-0.763	-0.880	12.202	-18.166	-18.166	0.000	0.000	0.000	0.000
8	A	792	ALA	0	-0.021	0.007	15.910	1.094	1.094	0.000	0.000	0.000	0.000
9	A	793	ASN	0	-0.071	-0.040	17.672	1.042	1.042	0.000	0.000	0.000	0.000
10	A	794	GLU	-1	-0.793	-0.893	15.282	-20.889	-20.889	0.000	0.000	0.000	0.000
11	A	795	SER	0	0.014	0.002	19.128	0.911	0.911	0.000	0.000	0.000	0.000
12	A	796	GLU	-1	-0.903	-0.951	20.301	-13.236	-13.236	0.000	0.000	0.000	0.000
13	A	797	GLU	-1	-0.789	-0.871	21.076	-13.584	-13.584	0.000	0.000	0.000	0.000
14	A	798	VAL	0	0.043	0.015	17.518	-0.593	-0.593	0.000	0.000	0.000	0.000
15	A	799	ARG	1	0.857	0.918	11.149	22.718	22.718	0.000	0.000	0.000	0.000
16	A	800	GLN	0	-0.057	-0.026	16.462	-1.049	-1.049	0.000	0.000	0.000	0.000
17	A	801	PHE	0	0.014	0.008	17.440	-0.737	-0.737	0.000	0.000	0.000	0.000
18	A	802	ARG	1	0.851	0.917	11.822	21.387	21.387	0.000	0.000	0.000	0.000
19	A	803	ARG	1	0.870	0.946	9.456	26.564	26.564	0.000	0.000	0.000	0.000
20	A	804	LEU	0	0.000	-0.012	13.528	-0.804	-0.804	0.000	0.000	0.000	0.000
21	A	805	PHE	0	0.036	0.013	13.058	-0.127	-0.127	0.000	0.000	0.000	0.000
22	A	806	ALA	0	0.010	0.000	9.169	-0.969	-0.969	0.000	0.000	0.000	0.000
23	A	807	GLN	0	-0.116	-0.057	10.160	-2.674	-2.674	0.000	0.000	0.000	0.000
24	A	808	LEU	0	-0.061	-0.021	12.867	1.089	1.089	0.000	0.000	0.000	0.000
25	A	809	ALA	0	0.035	0.027	11.170	0.458	0.458	0.000	0.000	0.000	0.000
26	A	810	GLY	0	0.004	0.006	7.297	-2.378	-2.378	0.000	0.000	0.000	0.000
28	A	812	ASP	-1	-0.889	-0.922	5.646	-28.886	-28.886	0.000	0.000	0.000	0.000
29	A	813	MET	0	-0.155	-0.068	8.586	2.642	2.642	0.000	0.000	0.000	0.000
30	A	814	GLU	-1	-0.829	-0.897	10.928	-19.108	-19.108	0.000	0.000	0.000	0.000
31	A	815	VAL	0	-0.022	-0.017	14.221	-0.165	-0.165	0.000	0.000	0.000	0.000
32	A	816	SER	0	0.001	-0.024	17.265	1.016	1.016	0.000	0.000	0.000	0.000
33	A	817	ALA	0	0.052	0.019	20.482	0.090	0.090	0.000	0.000	0.000	0.000
34	A	818	THR	0	0.026	-0.012	23.775	0.360	0.360	0.000	0.000	0.000	0.000
35	A	819	GLU	-1	-0.807	-0.859	17.624	-17.127	-17.127	0.000	0.000	0.000	0.000
36	A	820	LEU	0	0.019	0.012	21.357	0.036	0.036	0.000	0.000	0.000	0.000
37	A	821	MET	0	0.011	0.009	22.416	0.304	0.304	0.000	0.000	0.000	0.000
38	A	822	ASN	0	-0.081	-0.050	23.138	0.459	0.459	0.000	0.000	0.000	0.000
39	A	823	ILE	0	-0.012	0.006	18.308	0.171	0.171	0.000	0.000	0.000	0.000
40	A	824	LEU	0	0.044	0.025	22.657	0.152	0.152	0.000	0.000	0.000	0.000
41	A	825	ASN	0	0.012	0.019	25.775	0.283	0.283	0.000	0.000	0.000	0.000
42	A	826	LYS	1	0.826	0.893	24.318	12.765	12.765	0.000	0.000	0.000	0.000
43	A	827	VAL	0	-0.036	-0.007	24.283	0.287	0.287	0.000	0.000	0.000	0.000
44	A	828	VAL	0	0.032	0.042	27.544	0.211	0.211	0.000	0.000	0.000	0.000
45	A	829	THR	0	0.056	0.008	30.534	0.190	0.190	0.000	0.000	0.000	0.000
46	A	830	ARG	1	0.865	0.926	26.508	11.751	11.751	0.000	0.000	0.000	0.000
47	A	831	HIS	0	-0.020	-0.001	30.612	0.282	0.282	0.000	0.000	0.000	0.000
48	A	832	PRO	0	-0.007	-0.018	35.112	0.151	0.151	0.000	0.000	0.000	0.000
49	A	833	ASP	-1	-0.850	-0.915	38.336	-7.654	-7.654	0.000	0.000	0.000	0.000
50	A	834	LEU	0	-0.063	-0.026	34.485	0.076	0.076	0.000	0.000	0.000	0.000
51	A	835	LYS	1	0.872	0.951	37.804	7.914	7.914	0.000	0.000	0.000	0.000
52	A	836	THR	0	0.028	0.003	34.521	-0.082	-0.082	0.000	0.000	0.000	0.000
53	A	837	ASP	-1	-0.853	-0.929	36.097	-8.198	-8.198	0.000	0.000	0.000	0.000
54	A	838	GLY	0	-0.090	-0.032	32.078	-0.238	-0.238	0.000	0.000	0.000	0.000
55	A	839	PHE	0	0.014	-0.007	28.497	0.115	0.115	0.000	0.000	0.000	0.000
56	A	840	GLY	0	0.092	0.038	31.007	-0.194	-0.194	0.000	0.000	0.000	0.000
57	A	841	ILE	0	-0.002	-0.027	27.227	-0.255	-0.255	0.000	0.000	0.000	0.000
58	A	842	ASP	-1	-0.852	-0.923	29.442	-9.824	-9.824	0.000	0.000	0.000	0.000
59	A	843	THR	0	-0.014	-0.024	30.332	-0.077	-0.077	0.000	0.000	0.000	0.000
60	A	844	CYS	0	-0.053	-0.013	26.030	-0.322	-0.322	0.000	0.000	0.000	0.000
61	A	845	ARG	1	0.870	0.921	26.162	9.983	9.983	0.000	0.000	0.000	0.000
62	A	846	SER	0	-0.003	-0.018	27.439	-0.182	-0.182	0.000	0.000	0.000	0.000
63	A	847	MET	0	-0.081	-0.035	25.773	-0.289	-0.289	0.000	0.000	0.000	0.000
64	A	848	VAL	0	-0.034	-0.008	22.182	-0.390	-0.390	0.000	0.000	0.000	0.000
65	A	849	ALA	0	0.017	0.004	24.201	-0.306	-0.306	0.000	0.000	0.000	0.000
66	A	850	VAL	0	-0.033	-0.022	26.631	0.041	0.041	0.000	0.000	0.000	0.000
67	A	851	MET	0	-0.114	-0.054	22.875	0.268	0.268	0.000	0.000	0.000	0.000
68	A	852	ASP	-1	-0.751	-0.827	21.506	-14.786	-14.786	0.000	0.000	0.000	0.000
69	A	853	SER	0	-0.028	-0.044	21.615	0.399	0.399	0.000	0.000	0.000	0.000
70	A	854	ASP	-1	-0.893	-0.915	19.568	-14.989	-14.989	0.000	0.000	0.000	0.000
71	A	855	THR	0	-0.125	-0.057	22.532	0.435	0.435	0.000	0.000	0.000	0.000
72	A	856	THR	0	0.001	-0.017	18.500	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	857	GLY	0	-0.034	-0.009	20.911	-0.132	-0.132	0.000	0.000	0.000	0.000
74	A	858	LYS	1	0.770	0.859	15.396	19.330	19.330	0.000	0.000	0.000	0.000
75	A	859	LEU	0	-0.006	0.007	19.355	0.273	0.273	0.000	0.000	0.000	0.000
76	A	860	GLY	0	0.111	0.052	15.588	-0.929	-0.929	0.000	0.000	0.000	0.000
77	A	861	PHE	0	0.013	-0.015	13.549	0.844	0.844	0.000	0.000	0.000	0.000
78	A	862	GLU	-1	-0.809	-0.893	14.648	-19.300	-19.300	0.000	0.000	0.000	0.000
79	A	863	GLU	-1	-0.821	-0.916	17.471	-16.348	-16.348	0.000	0.000	0.000	0.000
80	A	864	PHE	0	-0.001	0.002	18.526	0.908	0.908	0.000	0.000	0.000	0.000
81	A	865	LYS	1	0.804	0.886	16.317	19.226	19.226	0.000	0.000	0.000	0.000
82	A	866	TYR	0	-0.017	-0.004	20.864	0.708	0.708	0.000	0.000	0.000	0.000
83	A	867	LEU	0	0.020	0.005	23.451	0.668	0.668	0.000	0.000	0.000	0.000
84	A	868	TRP	0	-0.047	-0.049	23.304	0.647	0.647	0.000	0.000	0.000	0.000
85	A	869	ASN	0	-0.058	-0.039	24.821	0.646	0.646	0.000	0.000	0.000	0.000
86	A	870	ASN	0	0.041	0.035	26.601	0.615	0.615	0.000	0.000	0.000	0.000
87	A	871	ILE	0	0.022	0.028	26.499	0.395	0.395	0.000	0.000	0.000	0.000
88	A	872	LYS	1	0.836	0.910	25.097	12.837	12.837	0.000	0.000	0.000	0.000
89	A	873	ARG	1	0.896	0.960	30.287	9.946	9.946	0.000	0.000	0.000	0.000
90	A	874	TRP	0	0.012	-0.018	31.477	0.190	0.190	0.000	0.000	0.000	0.000
91	A	875	GLN	0	0.042	0.023	31.417	0.508	0.508	0.000	0.000	0.000	0.000
92	A	876	ALA	0	-0.046	-0.013	34.836	0.225	0.225	0.000	0.000	0.000	0.000
93	A	877	ILE	0	0.016	0.014	36.705	0.184	0.184	0.000	0.000	0.000	0.000
94	A	878	TYR	0	-0.022	-0.026	37.857	0.149	0.149	0.000	0.000	0.000	0.000
95	A	879	LYS	1	0.846	0.913	35.867	9.062	9.062	0.000	0.000	0.000	0.000
96	A	880	GLN	0	-0.035	-0.018	40.835	0.156	0.156	0.000	0.000	0.000	0.000
97	A	881	PHE	0	0.034	0.016	42.990	0.147	0.147	0.000	0.000	0.000	0.000
98	A	882	ASP	-1	-0.722	-0.831	42.517	-7.348	-7.348	0.000	0.000	0.000	0.000
99	A	883	THR	0	-0.043	-0.041	43.844	-0.099	-0.099	0.000	0.000	0.000	0.000
100	A	884	ASP	-1	-0.952	-0.970	46.021	-6.723	-6.723	0.000	0.000	0.000	0.000
101	A	885	ARG	1	0.708	0.867	42.480	7.608	7.608	0.000	0.000	0.000	0.000
102	A	886	SER	0	0.014	0.006	44.707	0.004	0.004	0.000	0.000	0.000	0.000
103	A	887	GLY	0	-0.040	-0.032	41.676	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	888	THR	0	-0.046	-0.033	42.115	-0.060	-0.060	0.000	0.000	0.000	0.000
105	A	889	ILE	0	-0.001	0.016	41.692	0.082	0.082	0.000	0.000	0.000	0.000
106	A	890	CYS	0	0.012	-0.002	45.264	0.085	0.085	0.000	0.000	0.000	0.000
107	A	891	SER	0	0.056	0.023	48.695	-0.041	-0.041	0.000	0.000	0.000	0.000
108	A	892	SER	0	-0.032	-0.038	49.563	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	893	GLU	-1	-0.919	-0.951	47.885	-6.442	-6.442	0.000	0.000	0.000	0.000
110	A	894	LEU	0	-0.003	-0.003	43.763	-0.117	-0.117	0.000	0.000	0.000	0.000
111	A	895	PRO	0	-0.049	-0.023	45.541	-0.147	-0.147	0.000	0.000	0.000	0.000
112	A	896	GLY	0	0.077	0.048	46.540	-0.081	-0.081	0.000	0.000	0.000	0.000
113	A	897	ALA	0	0.011	0.015	42.575	-0.138	-0.138	0.000	0.000	0.000	0.000
114	A	898	PHE	0	-0.018	-0.035	39.777	-0.238	-0.238	0.000	0.000	0.000	0.000
115	A	899	GLU	-1	-0.937	-0.966	42.080	-6.844	-6.844	0.000	0.000	0.000	0.000
116	A	900	ALA	0	0.004	-0.001	42.280	-0.097	-0.097	0.000	0.000	0.000	0.000
117	A	901	ALA	0	-0.066	-0.031	38.111	-0.210	-0.210	0.000	0.000	0.000	0.000
118	A	902	GLY	0	-0.025	-0.009	37.490	-0.323	-0.323	0.000	0.000	0.000	0.000
119	A	903	PHE	0	-0.034	-0.025	35.406	-0.062	-0.062	0.000	0.000	0.000	0.000
120	A	904	HIS	0	0.042	0.027	41.446	0.019	0.019	0.000	0.000	0.000	0.000
121	A	905	LEU	0	-0.042	-0.010	42.385	0.003	0.003	0.000	0.000	0.000	0.000
122	A	906	ASN	0	-0.001	-0.007	46.107	0.230	0.230	0.000	0.000	0.000	0.000
123	A	907	GLU	-1	-0.845	-0.939	48.722	-5.978	-5.978	0.000	0.000	0.000	0.000
124	A	908	HIS	0	-0.007	-0.007	49.919	-0.122	-0.122	0.000	0.000	0.000	0.000
125	A	909	LEU	0	-0.016	0.003	42.277	-0.065	-0.065	0.000	0.000	0.000	0.000
126	A	910	TYR	0	0.065	0.033	45.373	-0.096	-0.096	0.000	0.000	0.000	0.000
127	A	911	ASN	0	0.018	0.002	47.030	-0.057	-0.057	0.000	0.000	0.000	0.000
128	A	912	MET	0	-0.065	-0.038	44.247	0.047	0.047	0.000	0.000	0.000	0.000
129	A	913	ILE	0	0.003	0.007	41.515	-0.110	-0.110	0.000	0.000	0.000	0.000
130	A	914	ILE	0	0.029	0.018	43.716	-0.085	-0.085	0.000	0.000	0.000	0.000
131	A	915	ARG	1	0.901	0.940	46.139	6.509	6.509	0.000	0.000	0.000	0.000
132	A	916	ARG	1	0.862	0.935	37.212	8.260	8.260	0.000	0.000	0.000	0.000
133	A	917	TYR	0	0.000	-0.008	35.909	-0.132	-0.132	0.000	0.000	0.000	0.000
134	A	918	SER	0	-0.017	-0.004	41.969	-0.113	-0.113	0.000	0.000	0.000	0.000
135	A	919	ASP	-1	-0.807	-0.896	42.783	-7.576	-7.576	0.000	0.000	0.000	0.000
136	A	920	GLU	-1	-0.941	-0.993	45.622	-6.763	-6.763	0.000	0.000	0.000	0.000
137	A	921	SER	0	-0.071	-0.029	49.194	0.099	0.099	0.000	0.000	0.000	0.000
138	A	922	GLY	0	-0.009	-0.006	49.150	0.126	0.126	0.000	0.000	0.000	0.000
139	A	923	ASN	0	-0.011	0.000	47.027	0.043	0.043	0.000	0.000	0.000	0.000
140	A	924	MET	0	0.009	0.017	41.075	-0.122	-0.122	0.000	0.000	0.000	0.000
141	A	925	ASP	-1	-0.791	-0.860	38.755	-8.315	-8.315	0.000	0.000	0.000	0.000
142	A	926	PHE	0	0.000	-0.030	32.570	-0.181	-0.181	0.000	0.000	0.000	0.000
143	A	927	ASP	-1	-0.816	-0.878	33.594	-9.822	-9.822	0.000	0.000	0.000	0.000
144	A	928	ASN	0	-0.013	-0.009	35.217	-0.358	-0.358	0.000	0.000	0.000	0.000
145	A	929	PHE	0	0.004	-0.001	37.228	-0.097	-0.097	0.000	0.000	0.000	0.000
146	A	930	ILE	0	-0.023	-0.014	31.137	-0.117	-0.117	0.000	0.000	0.000	0.000
147	A	931	SER	0	-0.014	-0.011	32.839	-0.198	-0.198	0.000	0.000	0.000	0.000
148	A	932	CYS	0	-0.048	-0.004	33.900	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	933	LEU	0	0.011	-0.002	34.931	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	934	VAL	0	-0.014	-0.012	29.075	-0.133	-0.133	0.000	0.000	0.000	0.000
151	A	935	ARG	1	0.879	0.946	31.985	9.155	9.155	0.000	0.000	0.000	0.000
152	A	936	LEU	0	-0.015	0.001	33.745	0.109	0.109	0.000	0.000	0.000	0.000
153	A	937	ASP	-1	-0.822	-0.910	30.845	-10.226	-10.226	0.000	0.000	0.000	0.000
154	A	938	ALA	0	-0.009	0.008	31.072	-0.044	-0.044	0.000	0.000	0.000	0.000
155	A	939	MET	0	-0.006	0.004	32.268	0.080	0.080	0.000	0.000	0.000	0.000
156	A	940	PHE	0	-0.034	-0.015	35.675	0.214	0.214	0.000	0.000	0.000	0.000
157	A	941	ARG	1	0.844	0.900	27.890	11.042	11.042	0.000	0.000	0.000	0.000
158	A	942	ALA	0	0.021	0.032	32.799	-0.060	-0.060	0.000	0.000	0.000	0.000
159	A	943	PHE	0	-0.017	-0.009	33.653	0.084	0.084	0.000	0.000	0.000	0.000
160	A	944	LYS	1	0.856	0.904	35.277	8.143	8.143	0.000	0.000	0.000	0.000
161	A	945	SER	0	-0.034	-0.007	31.639	-0.166	-0.166	0.000	0.000	0.000	0.000
162	A	946	LEU	0	-0.022	-0.009	33.674	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	947	ASP	-1	-0.783	-0.877	36.518	-7.516	-7.516	0.000	0.000	0.000	0.000
164	A	948	LYS	1	0.838	0.910	36.345	8.175	8.175	0.000	0.000	0.000	0.000
165	A	949	ASP	-1	-0.869	-0.926	37.910	-7.843	-7.843	0.000	0.000	0.000	0.000
166	A	950	GLY	0	-0.027	-0.005	40.987	0.148	0.148	0.000	0.000	0.000	0.000
167	A	951	THR	0	-0.075	-0.053	42.394	0.207	0.207	0.000	0.000	0.000	0.000
168	A	952	GLY	0	-0.030	-0.016	43.635	0.168	0.168	0.000	0.000	0.000	0.000
169	A	953	GLN	0	-0.089	-0.045	44.082	0.089	0.089	0.000	0.000	0.000	0.000
170	A	954	ILE	0	0.026	0.015	39.300	-0.158	-0.158	0.000	0.000	0.000	0.000
171	A	955	GLN	0	-0.035	-0.018	42.099	0.249	0.249	0.000	0.000	0.000	0.000
172	A	956	VAL	0	0.010	0.009	38.464	-0.184	-0.184	0.000	0.000	0.000	0.000
173	A	957	ASN	0	-0.047	-0.035	39.460	0.398	0.398	0.000	0.000	0.000	0.000
174	A	958	ILE	0	0.011	-0.010	40.070	-0.127	-0.127	0.000	0.000	0.000	0.000
175	A	959	GLN	0	-0.007	-0.005	35.291	0.097	0.097	0.000	0.000	0.000	0.000
176	A	960	GLU	-1	-0.757	-0.863	35.263	-8.705	-8.705	0.000	0.000	0.000	0.000
177	A	961	TRP	0	0.012	0.013	35.998	-0.154	-0.154	0.000	0.000	0.000	0.000
178	A	962	LEU	0	0.002	0.010	37.032	-0.039	-0.039	0.000	0.000	0.000	0.000
179	A	963	GLN	0	-0.016	-0.012	30.402	0.095	0.095	0.000	0.000	0.000	0.000
180	A	964	LEU	0	0.013	0.006	32.762	-0.197	-0.197	0.000	0.000	0.000	0.000
181	A	965	THR	0	-0.053	-0.050	34.454	-0.030	-0.030	0.000	0.000	0.000	0.000
182	A	966	MET	0	-0.073	-0.040	34.227	0.120	0.120	0.000	0.000	0.000	0.000
183	A	967	TYR	0	-0.109	-0.065	24.204	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	968	SER	-1	-0.776	-0.854	30.576	-10.013	-10.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:785:THR)