FMO DATABASE

FMODB ID: 7Y77K

Calculation Name: 1V7P-C-Xray547

Preferred Name: Integrin alpha-2

Target Type: SINGLE PROTEIN

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | phosphate ion | manganese (ii) ion

Ligand 3-letter code: NAG | PO4 | MN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V7P

Chain ID: C

ChEMBL ID: CHEMBL4998

UniProt ID: P17301

Base Structure: X-ray

Registration Date: 2025-10-03

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	193
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2176695.368298
FMO2-HF: Nuclear repulsion	2102388.39984
FMO2-HF: Total energy	-74306.968458
FMO2-MP2: Total energy	-74524.93113

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:143:LEU)

Summations of interaction energy for fragment #1(A:143:LEU)

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.
-73.359	-61.246	8.991	-6.765	-14.337	-0.071

Interaction energy analysis for fragmet #1(A:143:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.807 / q_NPA : 0.906

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	145	ASP	-1	-0.725	-0.842	3.869	-40.718	-38.953	-0.015	-0.752	-0.998	-0.002
36	A	178	THR	0	-0.026	-0.010	3.485	-4.565	-3.902	0.018	-0.166	-0.514	0.000
37	A	179	LYS	1	0.834	0.908	2.612	29.836	32.383	1.051	-1.408	-2.190	-0.018
38	A	180	THR	0	-0.025	0.000	2.763	-18.272	-15.594	0.526	-1.656	-1.548	-0.017
39	A	181	GLN	0	-0.059	-0.037	5.236	6.327	6.454	-0.001	-0.003	-0.123	0.000
100	A	242	ARG	1	0.717	0.814	2.251	50.750	53.092	3.231	-1.357	-4.216	-0.013
101	A	243	ARG	1	0.950	0.955	4.848	23.372	23.438	-0.001	-0.002	-0.062	0.000
102	A	244	SER	0	-0.002	0.001	2.666	-0.327	1.271	0.660	-0.831	-1.427	-0.010
103	A	245	ALA	0	-0.049	-0.015	2.155	-16.204	-14.813	3.377	-2.129	-2.639	-0.009
104	A	246	THR	0	0.043	0.023	2.951	8.894	7.830	0.145	1.539	-0.620	-0.002
4	A	146	VAL	0	0.027	0.013	5.928	2.277	2.277	0.000	0.000	0.000	0.000
5	A	147	VAL	0	-0.009	-0.005	9.460	1.165	1.165	0.000	0.000	0.000	0.000
6	A	148	VAL	0	0.005	0.003	12.644	0.419	0.419	0.000	0.000	0.000	0.000
7	A	149	VAL	0	-0.024	-0.020	15.848	0.368	0.368	0.000	0.000	0.000	0.000
8	A	150	CYS	0	-0.028	-0.022	18.974	0.272	0.272	0.000	0.000	0.000	0.000
9	A	151	ASP	-1	-0.758	-0.831	21.814	-10.895	-10.895	0.000	0.000	0.000	0.000
10	A	152	GLU	-1	-0.733	-0.846	25.480	-11.679	-11.679	0.000	0.000	0.000	0.000
11	A	153	SER	0	-0.006	-0.025	27.814	0.453	0.453	0.000	0.000	0.000	0.000
12	A	154	ASN	0	-0.008	-0.027	31.110	-0.156	-0.156	0.000	0.000	0.000	0.000
13	A	155	SER	0	-0.065	-0.028	32.316	0.259	0.259	0.000	0.000	0.000	0.000
14	A	156	ILE	0	-0.001	0.010	27.765	0.081	0.081	0.000	0.000	0.000	0.000
15	A	157	TYR	0	-0.009	-0.002	31.916	0.114	0.114	0.000	0.000	0.000	0.000
16	A	158	PRO	0	-0.016	-0.005	32.196	0.038	0.038	0.000	0.000	0.000	0.000
17	A	159	TRP	0	0.035	-0.018	24.748	-0.215	-0.215	0.000	0.000	0.000	0.000
18	A	160	ASP	-1	-0.858	-0.944	27.948	-10.559	-10.559	0.000	0.000	0.000	0.000
19	A	161	ALA	0	-0.040	-0.007	27.509	-0.341	-0.341	0.000	0.000	0.000	0.000
20	A	162	VAL	0	0.036	0.017	23.897	-0.473	-0.473	0.000	0.000	0.000	0.000
21	A	163	LYS	1	0.856	0.951	23.392	10.361	10.361	0.000	0.000	0.000	0.000
22	A	164	ASN	0	0.035	0.014	22.790	-0.636	-0.636	0.000	0.000	0.000	0.000
23	A	165	PHE	0	-0.031	-0.016	19.211	-0.564	-0.564	0.000	0.000	0.000	0.000
24	A	166	LEU	0	-0.012	-0.011	18.623	-0.906	-0.906	0.000	0.000	0.000	0.000
25	A	167	GLU	-1	-0.903	-0.940	17.984	-14.211	-14.211	0.000	0.000	0.000	0.000
26	A	168	LYS	1	0.934	0.958	18.538	13.843	13.843	0.000	0.000	0.000	0.000
27	A	169	PHE	0	0.004	0.008	12.900	-0.785	-0.785	0.000	0.000	0.000	0.000
28	A	170	VAL	0	-0.007	-0.012	13.786	-1.537	-1.537	0.000	0.000	0.000	0.000
29	A	171	GLN	0	-0.027	-0.015	14.050	-0.728	-0.728	0.000	0.000	0.000	0.000
30	A	172	GLY	0	-0.001	-0.002	14.975	-0.061	-0.061	0.000	0.000	0.000	0.000
31	A	173	LEU	0	-0.010	0.014	9.523	-1.517	-1.517	0.000	0.000	0.000	0.000
32	A	174	ASP	-1	-0.832	-0.900	7.730	-31.721	-31.721	0.000	0.000	0.000	0.000
33	A	175	ILE	0	-0.004	-0.006	7.147	-4.975	-4.975	0.000	0.000	0.000	0.000
34	A	176	GLY	0	0.056	0.019	7.581	2.317	2.317	0.000	0.000	0.000	0.000
35	A	177	PRO	0	0.042	0.033	5.681	-5.023	-5.023	0.000	0.000	0.000	0.000
40	A	182	VAL	0	0.066	0.006	7.402	-1.030	-1.030	0.000	0.000	0.000	0.000
41	A	183	GLY	0	-0.019	0.011	10.668	0.974	0.974	0.000	0.000	0.000	0.000
42	A	184	LEU	0	-0.029	-0.012	13.017	-0.295	-0.295	0.000	0.000	0.000	0.000
43	A	185	ILE	0	-0.002	-0.006	16.603	0.561	0.561	0.000	0.000	0.000	0.000
44	A	186	GLN	0	0.005	0.018	19.134	-0.536	-0.536	0.000	0.000	0.000	0.000
45	A	187	TYR	0	-0.015	-0.025	22.640	-0.137	-0.137	0.000	0.000	0.000	0.000
46	A	188	ALA	0	0.073	0.053	25.255	0.102	0.102	0.000	0.000	0.000	0.000
47	A	189	ASN	0	0.008	0.003	28.837	-0.269	-0.269	0.000	0.000	0.000	0.000
48	A	190	ASN	0	-0.022	-0.009	27.871	0.027	0.027	0.000	0.000	0.000	0.000
49	A	191	PRO	0	0.009	0.007	22.444	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	192	ARG	1	0.806	0.884	23.391	12.150	12.150	0.000	0.000	0.000	0.000
51	A	193	VAL	0	-0.016	-0.016	17.908	-0.459	-0.459	0.000	0.000	0.000	0.000
52	A	194	VAL	0	-0.041	-0.005	19.394	0.619	0.619	0.000	0.000	0.000	0.000
53	A	195	PHE	0	-0.003	-0.014	14.315	0.312	0.312	0.000	0.000	0.000	0.000
54	A	196	ASN	0	0.020	0.006	13.366	-0.446	-0.446	0.000	0.000	0.000	0.000
55	A	197	LEU	0	-0.035	-0.005	7.667	-0.117	-0.117	0.000	0.000	0.000	0.000
56	A	198	ASN	0	0.013	0.003	9.758	-0.844	-0.844	0.000	0.000	0.000	0.000
57	A	199	THR	0	-0.026	0.003	11.140	0.819	0.819	0.000	0.000	0.000	0.000
58	A	200	TYR	0	-0.009	-0.012	14.013	1.046	1.046	0.000	0.000	0.000	0.000
59	A	201	LYS	1	0.906	0.959	12.914	14.637	14.637	0.000	0.000	0.000	0.000
60	A	202	THR	0	-0.011	-0.006	12.858	-0.964	-0.964	0.000	0.000	0.000	0.000
61	A	203	LYS	1	0.880	0.916	12.912	21.399	21.399	0.000	0.000	0.000	0.000
62	A	204	GLU	-1	-0.922	-0.941	15.012	-13.359	-13.359	0.000	0.000	0.000	0.000
63	A	205	GLU	-1	-0.786	-0.909	17.403	-15.718	-15.718	0.000	0.000	0.000	0.000
64	A	206	MET	0	-0.036	-0.003	11.607	0.058	0.058	0.000	0.000	0.000	0.000
65	A	207	ILE	0	0.019	0.021	17.227	0.215	0.215	0.000	0.000	0.000	0.000
66	A	208	VAL	0	0.044	0.027	19.449	0.631	0.631	0.000	0.000	0.000	0.000
67	A	209	ALA	0	-0.002	0.003	19.139	0.612	0.612	0.000	0.000	0.000	0.000
68	A	210	THR	0	-0.080	-0.056	18.427	0.198	0.198	0.000	0.000	0.000	0.000
69	A	211	SER	0	-0.009	-0.013	21.306	0.615	0.615	0.000	0.000	0.000	0.000
70	A	212	GLN	0	-0.045	-0.029	24.075	0.586	0.586	0.000	0.000	0.000	0.000
71	A	213	THR	0	-0.055	-0.023	22.492	0.464	0.464	0.000	0.000	0.000	0.000
72	A	214	SER	0	0.034	0.010	25.062	0.067	0.067	0.000	0.000	0.000	0.000
73	A	215	GLN	0	-0.025	-0.012	27.079	-0.346	-0.346	0.000	0.000	0.000	0.000
74	A	216	TYR	0	-0.074	-0.061	28.331	0.264	0.264	0.000	0.000	0.000	0.000
75	A	217	GLY	0	0.028	0.038	30.702	0.345	0.345	0.000	0.000	0.000	0.000
76	A	218	GLY	0	-0.039	-0.042	31.442	-0.249	-0.249	0.000	0.000	0.000	0.000
77	A	219	ASP	-1	-0.876	-0.934	33.463	-8.523	-8.523	0.000	0.000	0.000	0.000
78	A	220	LEU	0	-0.040	-0.007	33.413	0.087	0.087	0.000	0.000	0.000	0.000
79	A	221	THR	0	0.056	0.026	28.567	-0.102	-0.102	0.000	0.000	0.000	0.000
80	A	222	ASN	0	-0.044	-0.026	28.732	0.102	0.102	0.000	0.000	0.000	0.000
81	A	223	THR	0	0.081	0.030	24.083	-0.388	-0.388	0.000	0.000	0.000	0.000
82	A	224	PHE	0	-0.023	-0.017	23.743	-0.835	-0.835	0.000	0.000	0.000	0.000
83	A	225	GLY	0	0.027	0.004	23.788	-0.431	-0.431	0.000	0.000	0.000	0.000
84	A	226	ALA	0	0.003	0.009	22.277	-0.413	-0.413	0.000	0.000	0.000	0.000
85	A	227	ILE	0	0.027	0.009	18.899	-0.833	-0.833	0.000	0.000	0.000	0.000
86	A	228	GLN	0	-0.016	-0.004	18.900	-1.465	-1.465	0.000	0.000	0.000	0.000
87	A	229	TYR	0	-0.004	-0.004	19.318	-0.276	-0.276	0.000	0.000	0.000	0.000
88	A	230	ALA	0	0.031	0.003	15.961	-0.571	-0.571	0.000	0.000	0.000	0.000
89	A	231	ARG	1	0.783	0.863	15.168	14.993	14.993	0.000	0.000	0.000	0.000
90	A	232	LYS	1	0.869	0.950	15.294	13.152	13.152	0.000	0.000	0.000	0.000
91	A	233	TYR	0	0.006	-0.007	16.597	0.150	0.150	0.000	0.000	0.000	0.000
92	A	234	ALA	0	0.050	0.051	13.879	-0.462	-0.462	0.000	0.000	0.000	0.000
93	A	235	TYR	0	-0.009	-0.031	9.036	-0.590	-0.590	0.000	0.000	0.000	0.000
94	A	236	SER	0	-0.046	-0.037	10.609	-0.837	-0.837	0.000	0.000	0.000	0.000
95	A	237	ALA	0	0.013	0.002	9.792	-0.494	-0.494	0.000	0.000	0.000	0.000
96	A	238	ALA	0	-0.014	-0.006	10.869	-0.291	-0.291	0.000	0.000	0.000	0.000
97	A	239	SER	0	-0.023	-0.003	12.772	0.927	0.927	0.000	0.000	0.000	0.000
98	A	240	GLY	0	0.034	0.008	9.192	-0.528	-0.528	0.000	0.000	0.000	0.000
99	A	241	GLY	0	0.000	0.011	7.001	-3.050	-3.050	0.000	0.000	0.000	0.000
105	A	247	LYS	1	0.930	0.984	5.681	24.620	24.620	0.000	0.000	0.000	0.000
106	A	248	VAL	0	0.048	0.020	8.343	1.694	1.694	0.000	0.000	0.000	0.000
107	A	249	MET	0	-0.039	0.015	10.509	1.051	1.051	0.000	0.000	0.000	0.000
108	A	250	VAL	0	0.010	0.004	13.841	0.066	0.066	0.000	0.000	0.000	0.000
109	A	251	VAL	0	0.020	0.017	16.371	0.476	0.476	0.000	0.000	0.000	0.000
110	A	252	VAL	0	-0.008	-0.004	19.849	0.124	0.124	0.000	0.000	0.000	0.000
111	A	253	THR	0	-0.011	-0.043	22.639	0.289	0.289	0.000	0.000	0.000	0.000
112	A	254	ASP	-1	-0.806	-0.891	26.317	-10.221	-10.221	0.000	0.000	0.000	0.000
113	A	255	GLY	0	0.015	0.014	29.832	0.434	0.434	0.000	0.000	0.000	0.000
114	A	256	GLU	-1	-0.944	-0.977	30.198	-9.369	-9.369	0.000	0.000	0.000	0.000
115	A	257	SER	0	-0.081	-0.070	28.678	0.152	0.152	0.000	0.000	0.000	0.000
116	A	258	HIS	0	-0.023	-0.016	30.665	0.508	0.508	0.000	0.000	0.000	0.000
117	A	259	ASP	-1	-0.777	-0.892	28.026	-11.085	-11.085	0.000	0.000	0.000	0.000
118	A	260	GLY	0	0.063	0.033	29.525	-0.245	-0.245	0.000	0.000	0.000	0.000
119	A	261	SER	0	-0.056	-0.028	30.422	-0.213	-0.213	0.000	0.000	0.000	0.000
120	A	262	MET	0	-0.022	-0.019	27.311	-0.074	-0.074	0.000	0.000	0.000	0.000
121	A	263	LEU	0	0.000	0.027	26.083	-0.436	-0.436	0.000	0.000	0.000	0.000
122	A	264	LYS	1	0.909	0.942	25.527	11.419	11.419	0.000	0.000	0.000	0.000
123	A	265	ALA	0	-0.003	-0.003	26.079	-0.239	-0.239	0.000	0.000	0.000	0.000
124	A	266	VAL	0	0.018	0.004	21.668	-0.525	-0.525	0.000	0.000	0.000	0.000
125	A	267	ILE	0	0.027	0.017	21.054	-0.917	-0.917	0.000	0.000	0.000	0.000
126	A	268	ASP	-1	-0.938	-0.948	20.587	-13.823	-13.823	0.000	0.000	0.000	0.000
127	A	269	GLN	0	0.061	0.022	20.211	-0.593	-0.593	0.000	0.000	0.000	0.000
128	A	270	CYS	0	-0.040	-0.017	16.902	-0.999	-0.999	0.000	0.000	0.000	0.000
129	A	271	ASN	0	0.028	0.027	15.898	-2.013	-2.013	0.000	0.000	0.000	0.000
130	A	272	HIS	0	-0.034	-0.010	16.366	-0.446	-0.446	0.000	0.000	0.000	0.000
131	A	273	ASP	-1	-0.883	-0.924	14.014	-19.190	-19.190	0.000	0.000	0.000	0.000
132	A	274	ASN	0	-0.078	-0.053	11.292	-2.321	-2.321	0.000	0.000	0.000	0.000
133	A	275	ILE	0	-0.032	-0.007	11.138	-2.334	-2.334	0.000	0.000	0.000	0.000
134	A	276	LEU	0	-0.001	0.013	9.783	2.091	2.091	0.000	0.000	0.000	0.000
135	A	277	ARG	1	0.822	0.886	13.029	16.913	16.913	0.000	0.000	0.000	0.000
136	A	278	PHE	0	0.026	0.007	12.293	0.855	0.855	0.000	0.000	0.000	0.000
137	A	279	GLY	0	0.000	0.004	17.414	0.160	0.160	0.000	0.000	0.000	0.000
138	A	280	ILE	0	-0.022	-0.024	19.126	0.311	0.311	0.000	0.000	0.000	0.000
139	A	281	ALA	0	0.006	-0.001	22.985	0.247	0.247	0.000	0.000	0.000	0.000
140	A	282	VAL	0	0.007	-0.005	25.989	0.114	0.114	0.000	0.000	0.000	0.000
141	A	283	LEU	0	-0.023	-0.020	28.457	0.318	0.318	0.000	0.000	0.000	0.000
142	A	284	GLY	0	0.048	0.041	31.604	0.342	0.342	0.000	0.000	0.000	0.000
143	A	285	TYR	0	0.011	0.015	33.476	0.367	0.367	0.000	0.000	0.000	0.000
144	A	286	LEU	0	0.003	0.002	33.770	0.304	0.304	0.000	0.000	0.000	0.000
145	A	287	ASN	0	-0.045	-0.037	34.527	0.420	0.420	0.000	0.000	0.000	0.000
146	A	288	ARG	1	0.777	0.853	33.793	9.403	9.403	0.000	0.000	0.000	0.000
147	A	289	ASN	0	-0.079	-0.036	39.111	0.405	0.405	0.000	0.000	0.000	0.000
148	A	290	ALA	0	-0.031	-0.004	41.146	0.140	0.140	0.000	0.000	0.000	0.000
149	A	291	LEU	0	-0.003	0.010	38.659	0.100	0.100	0.000	0.000	0.000	0.000
150	A	292	ASP	-1	-0.809	-0.892	38.673	-8.458	-8.458	0.000	0.000	0.000	0.000
151	A	293	THR	0	0.069	0.034	33.991	-0.161	-0.161	0.000	0.000	0.000	0.000
152	A	294	LYS	1	0.798	0.874	33.618	7.924	7.924	0.000	0.000	0.000	0.000
153	A	295	ASN	0	-0.051	-0.026	33.551	-0.304	-0.304	0.000	0.000	0.000	0.000
154	A	296	LEU	0	0.088	0.058	28.928	-0.283	-0.283	0.000	0.000	0.000	0.000
155	A	297	ILE	0	-0.020	-0.013	29.285	-0.499	-0.499	0.000	0.000	0.000	0.000
156	A	298	LYS	1	0.901	0.951	28.707	9.069	9.069	0.000	0.000	0.000	0.000
157	A	299	GLU	-1	-0.798	-0.873	27.603	-11.196	-11.196	0.000	0.000	0.000	0.000
158	A	300	ILE	0	0.029	0.011	23.837	-0.542	-0.542	0.000	0.000	0.000	0.000
159	A	301	LYS	1	0.888	0.951	23.845	10.627	10.627	0.000	0.000	0.000	0.000
160	A	302	ALA	0	-0.033	-0.003	24.167	-0.345	-0.345	0.000	0.000	0.000	0.000
161	A	303	ILE	0	-0.013	-0.002	20.760	-0.321	-0.321	0.000	0.000	0.000	0.000
162	A	304	ALA	0	-0.012	0.006	19.759	-0.885	-0.885	0.000	0.000	0.000	0.000
163	A	305	SER	0	-0.005	0.012	16.287	0.041	0.041	0.000	0.000	0.000	0.000
164	A	306	ILE	0	-0.017	-0.003	18.366	0.708	0.708	0.000	0.000	0.000	0.000
165	A	307	PRO	0	0.043	0.008	17.873	-0.811	-0.811	0.000	0.000	0.000	0.000
166	A	308	THR	0	0.040	-0.005	20.051	-0.277	-0.277	0.000	0.000	0.000	0.000
167	A	309	GLU	-1	-0.984	-0.991	21.018	-14.770	-14.770	0.000	0.000	0.000	0.000
168	A	310	ARG	1	0.910	0.984	12.823	21.337	21.337	0.000	0.000	0.000	0.000
169	A	311	TYR	0	-0.005	-0.019	12.737	-0.601	-0.601	0.000	0.000	0.000	0.000
170	A	312	PHE	0	-0.009	-0.015	18.487	0.188	0.188	0.000	0.000	0.000	0.000
171	A	313	PHE	0	0.004	0.003	17.964	0.260	0.260	0.000	0.000	0.000	0.000
172	A	314	ASN	0	-0.023	-0.013	23.331	0.289	0.289	0.000	0.000	0.000	0.000
173	A	315	VAL	0	0.003	0.005	25.385	-0.087	-0.087	0.000	0.000	0.000	0.000
174	A	316	SER	0	0.011	-0.009	28.297	0.065	0.065	0.000	0.000	0.000	0.000
175	A	317	ASP	-1	-0.794	-0.896	30.588	-9.620	-9.620	0.000	0.000	0.000	0.000
176	A	318	GLU	-1	-0.680	-0.817	28.439	-10.297	-10.297	0.000	0.000	0.000	0.000
177	A	319	ALA	0	-0.025	-0.004	27.972	-0.341	-0.341	0.000	0.000	0.000	0.000
178	A	320	ALA	0	-0.005	-0.003	28.150	-0.363	-0.363	0.000	0.000	0.000	0.000
179	A	321	LEU	0	-0.002	0.000	23.169	-0.418	-0.418	0.000	0.000	0.000	0.000
180	A	322	LEU	0	-0.020	-0.009	23.310	-0.686	-0.686	0.000	0.000	0.000	0.000
181	A	323	GLU	-1	-0.884	-0.934	23.252	-11.869	-11.869	0.000	0.000	0.000	0.000
182	A	324	LYS	1	0.883	0.926	21.405	11.854	11.854	0.000	0.000	0.000	0.000
183	A	325	ALA	0	-0.025	0.003	18.946	-0.885	-0.885	0.000	0.000	0.000	0.000
184	A	326	GLY	0	-0.034	-0.012	17.401	-0.961	-0.961	0.000	0.000	0.000	0.000
185	A	327	THR	0	0.062	0.025	16.839	-0.872	-0.872	0.000	0.000	0.000	0.000
186	A	328	LEU	0	-0.013	0.000	15.006	-0.804	-0.804	0.000	0.000	0.000	0.000
187	A	329	GLY	0	0.012	0.001	12.780	-1.612	-1.612	0.000	0.000	0.000	0.000
188	A	330	GLU	-1	-0.927	-0.968	12.152	-19.140	-19.140	0.000	0.000	0.000	0.000
189	A	331	GLN	0	-0.001	-0.002	13.017	-1.546	-1.546	0.000	0.000	0.000	0.000
190	A	332	ILE	0	-0.025	-0.014	8.770	-1.404	-1.404	0.000	0.000	0.000	0.000
191	A	333	PHE	0	-0.068	-0.036	8.365	-4.372	-4.372	0.000	0.000	0.000	0.000
192	A	334	SER	0	-0.070	-0.035	8.779	-0.998	-0.998	0.000	0.000	0.000	0.000
193	A	335	ILE	-1	-0.940	-0.950	7.446	-33.564	-33.564	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:143:LEU)