FMO DATABASE

FMODB ID: JV6G9

Calculation Name: 1ITV-A-Xray547

Preferred Name: Matrix metalloproteinase 9

Target Type: SINGLE PROTEIN

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1ITV

Chain ID: A

ChEMBL ID: CHEMBL321

UniProt ID: P14780

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	194
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2301692.583812
FMO2-HF: Nuclear repulsion	2223422.204307
FMO2-HF: Total energy	-78270.379505
FMO2-MP2: Total energy	-78499.866487

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:1:ASP)

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

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.
-7.899	-2.75	1.045	-2.579	-3.616	-0.013

Interaction energy analysis for fragmet #1(A:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.113 / q_NPA : -0.064

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	3	ALA	0	-0.022	-0.011	2.872	-15.865	-13.147	0.143	-1.532	-1.329	-0.012
4	A	4	CYS	0	-0.081	-0.054	5.399	0.783	0.935	-0.002	-0.005	-0.145	0.000
5	A	5	ASN	0	-0.031	-0.008	3.592	1.075	1.400	0.001	-0.083	-0.244	0.000
6	A	6	VAL	0	-0.064	-0.024	4.191	-1.032	-0.933	-0.001	-0.017	-0.081	0.000
26	A	26	LYS	1	0.859	0.945	4.792	3.986	4.037	-0.001	-0.002	-0.048	0.000
28	A	28	TRP	0	0.002	0.004	2.156	-0.155	0.668	0.576	-0.507	-0.893	-0.003
41	A	41	PRO	0	-0.038	0.001	2.550	0.465	1.446	0.329	-0.433	-0.876	0.002
7	A	7	ASN	0	0.017	0.014	6.326	2.381	2.381	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.024	0.011	9.648	0.938	0.938	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.011	0.001	6.705	-1.155	-1.155	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.826	-0.924	10.194	-5.369	-5.369	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.010	0.005	12.094	0.676	0.676	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.029	-0.010	12.620	-0.654	-0.654	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.004	0.009	14.823	0.350	0.350	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.885	-0.936	16.881	-1.326	-1.326	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.045	-0.026	17.213	0.060	0.060	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.005	-0.006	20.387	0.057	0.057	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.069	-0.033	21.988	0.046	0.046	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.002	0.011	16.624	-0.052	-0.052	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.027	0.029	14.026	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.016	-0.015	13.061	-0.108	-0.108	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.012	0.019	9.080	0.017	0.017	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.018	-0.009	9.505	-0.283	-0.283	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.819	0.900	5.911	7.768	7.768	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.861	-0.918	7.264	-8.901	-8.901	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.005	-0.007	8.866	0.227	0.227	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.009	-0.004	7.691	0.018	0.018	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.819	0.908	8.875	0.665	0.665	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.053	0.036	12.394	0.292	0.292	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.018	-0.022	13.738	0.248	0.248	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.811	-0.870	17.290	-0.921	-0.921	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.067	0.026	19.501	0.148	0.148	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.969	0.986	20.072	0.022	0.022	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.015	0.001	18.430	0.145	0.145	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.099	-0.043	16.847	0.262	0.262	0.000	0.000	0.000	0.000
37	A	37	ARG	1	1.022	1.006	11.025	-0.046	-0.046	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.026	-0.009	8.778	0.331	0.331	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.042	0.026	9.267	0.506	0.506	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.022	0.010	7.578	-1.594	-1.594	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.027	-0.004	5.668	2.565	2.565	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.017	0.003	8.662	-1.625	-1.625	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.014	-0.012	10.640	0.298	0.298	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.003	-0.006	13.005	0.284	0.284	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.845	-0.922	13.214	0.410	0.410	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.855	0.942	15.790	0.843	0.843	0.000	0.000	0.000	0.000
48	A	48	TRP	0	-0.020	-0.026	14.117	0.027	0.027	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.035	0.016	18.249	-0.181	-0.181	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.028	-0.003	19.625	0.022	0.022	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.038	-0.007	16.777	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.002	0.007	17.661	0.023	0.023	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.873	0.924	8.872	4.207	4.207	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.949	0.979	12.382	3.677	3.677	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.018	-0.002	14.084	0.482	0.482	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.808	-0.911	15.508	-2.564	-2.564	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.023	-0.010	17.761	0.058	0.058	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.033	-0.025	15.915	0.073	0.073	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.005	0.002	19.090	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.818	-0.905	21.608	-0.855	-0.855	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.785	-0.857	23.455	-0.669	-0.669	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.025	0.003	27.228	0.065	0.065	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.071	-0.022	29.013	0.056	0.056	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.098	-0.106	30.559	0.028	0.028	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.870	0.933	26.196	0.660	0.660	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.925	0.979	25.631	0.564	0.564	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.013	0.016	19.723	-0.042	-0.042	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.023	-0.004	22.985	0.068	0.068	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.043	0.013	16.428	-0.115	-0.115	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.024	-0.003	19.832	0.238	0.238	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.003	-0.013	18.173	-0.190	-0.190	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.014	0.018	20.442	0.181	0.181	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.948	0.962	23.117	1.184	1.184	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.051	-0.032	24.005	0.212	0.212	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.027	0.017	23.839	-0.111	-0.111	0.000	0.000	0.000	0.000
76	A	76	TRP	0	-0.032	-0.015	21.945	0.078	0.078	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.002	0.000	23.846	-0.065	-0.065	0.000	0.000	0.000	0.000
78	A	78	TYR	0	0.054	0.031	21.082	0.035	0.035	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.042	-0.051	24.549	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.033	0.027	24.877	0.076	0.076	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.038	0.011	23.763	-0.074	-0.074	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.017	0.008	24.923	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.008	-0.002	23.971	-0.067	-0.067	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.019	0.001	26.525	0.059	0.059	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.006	-0.011	26.709	-0.072	-0.072	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.011	0.032	25.038	0.046	0.046	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.900	0.946	26.693	0.843	0.843	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.992	0.998	27.834	0.649	0.649	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.022	0.014	25.915	0.037	0.037	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.837	-0.925	29.958	-0.703	-0.703	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.858	0.928	32.066	0.645	0.645	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.000	0.008	28.631	0.019	0.019	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.030	0.005	32.805	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.041	-0.004	28.934	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.041	0.017	33.123	0.032	0.032	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.003	-0.019	32.888	-0.048	-0.048	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.825	-0.874	33.348	-0.871	-0.871	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.033	-0.012	27.904	-0.053	-0.053	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.024	-0.014	26.602	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.012	-0.001	21.779	0.065	0.065	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.008	0.014	23.580	0.084	0.084	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.020	0.024	20.869	-0.063	-0.063	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.080	0.028	21.293	-0.112	-0.112	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.091	-0.042	22.230	0.160	0.160	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.013	0.027	24.066	-0.048	-0.048	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.956	0.968	26.779	0.849	0.849	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.015	0.013	29.612	0.015	0.015	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.038	0.023	33.208	0.024	0.024	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.956	0.965	35.377	0.471	0.471	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.003	0.000	35.430	0.019	0.019	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.821	0.899	34.613	0.562	0.562	0.000	0.000	0.000	0.000
112	A	112	MET	0	-0.014	0.015	26.388	0.023	0.023	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.009	0.004	29.587	0.057	0.057	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.012	-0.007	26.693	-0.068	-0.068	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.060	0.011	24.816	0.086	0.086	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.024	-0.028	25.407	-0.048	-0.048	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.041	0.030	24.767	0.087	0.087	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.896	0.932	25.787	1.286	1.286	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.797	0.887	29.070	1.044	1.044	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.016	0.012	28.965	-0.083	-0.083	0.000	0.000	0.000	0.000
121	A	121	TRP	0	-0.006	-0.001	29.332	0.060	0.060	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.961	0.975	32.078	0.612	0.612	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.007	0.006	30.938	0.014	0.014	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.830	-0.901	33.623	-0.543	-0.543	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.033	0.011	31.587	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.921	0.968	34.097	0.412	0.412	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.011	-0.015	37.336	0.020	0.020	0.000	0.000	0.000	0.000
128	A	128	GLN	0	-0.082	-0.039	31.388	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	129	MET	0	0.010	0.013	34.148	-0.030	-0.030	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.010	0.007	32.405	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.791	-0.881	35.628	-0.531	-0.531	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.035	0.016	36.905	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.888	0.928	37.964	0.474	0.474	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.126	-0.071	36.777	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.004	0.010	35.432	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.029	-0.024	34.661	0.065	0.065	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.860	-0.924	33.027	-0.839	-0.839	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.006	-0.018	27.506	0.040	0.040	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.916	-0.953	30.876	-0.890	-0.890	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.905	0.945	32.455	0.752	0.752	0.000	0.000	0.000	0.000
141	A	141	MET	0	-0.073	-0.017	33.042	0.033	0.033	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.009	-0.019	29.517	0.016	0.016	0.000	0.000	0.000	0.000
143	A	143	PRO	0	0.072	0.047	30.688	-0.061	-0.061	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.006	-0.008	30.707	0.008	0.008	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.034	-0.010	25.416	-0.078	-0.078	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.010	0.008	23.540	0.075	0.075	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.008	-0.008	26.403	-0.040	-0.040	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.871	-0.922	24.165	-1.384	-1.384	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.012	0.007	21.704	-0.104	-0.104	0.000	0.000	0.000	0.000
150	A	150	HIS	0	-0.081	-0.058	15.470	0.192	0.192	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.776	-0.896	16.136	-2.904	-2.904	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.056	-0.016	18.731	0.101	0.101	0.000	0.000	0.000	0.000
153	A	153	PHE	0	0.050	0.024	16.979	0.088	0.088	0.000	0.000	0.000	0.000
154	A	154	GLN	0	0.029	-0.002	20.991	0.099	0.099	0.000	0.000	0.000	0.000
155	A	155	PHE	0	0.006	-0.009	19.256	-0.105	-0.105	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.848	0.920	21.251	1.044	1.044	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.968	-0.995	24.832	-0.762	-0.762	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.876	0.966	24.993	0.954	0.954	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.011	0.008	24.482	-0.083	-0.083	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.002	-0.005	20.009	0.046	0.046	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.020	0.010	21.305	-0.085	-0.085	0.000	0.000	0.000	0.000
162	A	162	CYS	0	-0.015	-0.005	17.085	-0.024	-0.024	0.000	0.000	0.000	0.000
163	A	163	GLN	0	-0.002	-0.025	18.887	0.149	0.149	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.833	-0.894	16.294	-3.168	-3.168	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.894	0.939	12.468	3.383	3.383	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.028	-0.006	14.436	-0.046	-0.046	0.000	0.000	0.000	0.000
167	A	167	TYR	0	-0.066	-0.069	17.666	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	TRP	0	0.029	0.008	19.775	0.115	0.115	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.803	0.879	23.334	1.124	1.124	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.005	-0.002	24.664	0.095	0.095	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.036	-0.040	27.862	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.012	0.006	30.502	0.017	0.017	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.918	0.937	33.614	0.653	0.653	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.006	-0.009	37.170	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.928	-0.957	38.671	-0.565	-0.565	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.042	-0.009	37.655	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.068	-0.036	31.990	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	178	GLN	0	0.039	0.020	32.668	0.061	0.061	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.015	0.010	26.878	-0.024	-0.024	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.846	-0.891	27.776	-0.939	-0.939	0.000	0.000	0.000	0.000
181	A	181	GLN	0	0.000	-0.002	22.390	0.160	0.160	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.001	-0.002	22.800	-0.062	-0.062	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.041	0.036	20.435	0.131	0.131	0.000	0.000	0.000	0.000
184	A	184	TYR	0	0.037	0.021	14.692	-0.223	-0.223	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.028	-0.030	12.596	0.109	0.109	0.000	0.000	0.000	0.000
186	A	186	THR	0	0.016	0.001	9.491	0.016	0.016	0.000	0.000	0.000	0.000
187	A	187	TYR	0	0.016	0.018	12.166	0.087	0.087	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.795	-0.858	15.178	-1.502	-1.502	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.048	-0.018	15.221	0.238	0.238	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.022	-0.021	9.566	-0.321	-0.321	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.096	-0.050	13.468	0.383	0.383	0.000	0.000	0.000	0.000
192	A	193	PRO	0	-0.064	-0.032	11.733	0.190	0.190	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.930	-0.975	13.838	-1.323	-1.323	0.000	0.000	0.000	0.000
194	A	195	ASP	-2	-1.899	-1.940	13.377	-1.962	-1.962	0.000	0.000	0.000	0.000

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