FMO DATABASE

FMODB ID: G4QG1

Calculation Name: 2UVP-A-Xray549

Preferred Name:

Target Type:

Ligand Name: acetate ion | calcium ion

Ligand 3-letter code: ACT | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2UVP

Chain ID: A

ChEMBL ID:

UniProt ID: O25828

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	180
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1946589.333767
FMO2-HF: Nuclear repulsion	1873939.643229
FMO2-HF: Total energy	-72649.690538
FMO2-MP2: Total energy	-72864.871234

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:MET)

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

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.
-70.478	-68.603	0.008	-0.875	-1.008	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.860 / q_NPA : 0.916

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	ASN	0	0.055	0.024	3.429	-1.257	0.618	0.008	-0.875	-1.008	-0.001
4	A	4	PHE	0	0.046	0.017	5.888	0.110	0.110	0.000	0.000	0.000	0.000
5	A	5	TYR	0	0.040	0.005	7.820	1.757	1.757	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.891	-0.938	8.668	-28.144	-28.144	0.000	0.000	0.000	0.000
7	A	7	TRP	0	-0.025	-0.014	6.706	0.803	0.803	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.004	0.007	8.822	1.920	1.920	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.965	0.985	12.140	20.790	20.790	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.886	-0.923	9.373	-31.002	-31.002	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.028	0.017	11.747	1.469	1.469	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.015	-0.001	13.569	1.209	1.209	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.801	0.910	14.873	19.497	19.497	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.814	-0.902	14.197	-19.550	-19.550	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.035	-0.015	17.368	0.635	0.635	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.006	0.002	19.045	0.801	0.801	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.891	-0.957	20.191	-14.679	-14.679	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.019	-0.008	20.774	0.616	0.616	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.002	-0.007	22.682	0.602	0.602	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.009	-0.002	25.024	0.557	0.557	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.022	0.006	24.101	0.501	0.501	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.041	-0.030	25.802	0.714	0.714	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.034	-0.021	28.408	0.456	0.456	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.061	0.026	30.828	0.236	0.236	0.000	0.000	0.000	0.000
25	A	25	TRP	0	-0.050	-0.043	31.504	0.270	0.270	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.004	0.001	33.599	0.166	0.166	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.913	-0.954	36.726	-8.035	-8.035	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.068	-0.037	34.227	0.207	0.207	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.838	-0.886	36.480	-8.440	-8.440	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.802	0.883	38.327	8.037	8.037	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.005	0.016	39.503	0.187	0.187	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.013	-0.025	42.094	-0.034	-0.034	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.005	-0.018	40.694	0.215	0.215	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.013	0.010	43.480	0.074	0.074	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.888	0.944	46.224	6.485	6.485	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.018	0.006	44.284	0.116	0.116	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.005	0.015	42.385	0.065	0.065	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.037	0.020	46.840	0.083	0.083	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.007	0.000	50.295	0.159	0.159	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.004	-0.012	46.568	0.089	0.089	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.039	-0.018	47.945	0.055	0.055	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.011	-0.010	51.092	0.134	0.134	0.000	0.000	0.000	0.000
43	A	43	HIS	0	-0.052	-0.005	51.889	0.138	0.138	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.009	-0.007	49.850	0.082	0.082	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.028	-0.021	53.241	0.078	0.078	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.081	-0.026	56.235	0.190	0.190	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.008	-0.004	56.980	0.068	0.068	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.004	-0.001	54.839	0.016	0.016	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.064	-0.036	51.909	-0.048	-0.048	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.013	-0.021	46.554	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.018	-0.004	47.321	-0.058	-0.058	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.002	-0.004	40.929	-0.063	-0.063	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.011	-0.023	40.938	0.072	0.072	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.026	-0.015	35.720	-0.075	-0.075	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.722	-0.825	32.393	-9.513	-9.513	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.010	-0.042	32.315	-0.223	-0.223	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.086	-0.035	28.304	-0.296	-0.296	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.842	0.890	28.397	9.955	9.955	0.000	0.000	0.000	0.000
59	A	59	HIS	0	0.035	0.021	32.278	0.350	0.350	0.000	0.000	0.000	0.000
60	A	60	TRP	0	-0.026	-0.008	28.797	0.355	0.355	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.025	0.013	32.389	0.116	0.116	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.029	0.027	34.302	0.185	0.185	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.021	-0.011	35.086	0.192	0.192	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.018	0.025	34.126	0.160	0.160	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.037	0.024	36.495	0.165	0.165	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.003	-0.006	39.702	0.184	0.184	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.051	-0.037	38.014	0.128	0.128	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.055	-0.031	36.899	0.051	0.051	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.011	0.002	40.949	0.152	0.152	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.003	0.001	44.108	0.228	0.228	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.021	0.025	42.805	-0.067	-0.067	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.916	0.933	42.316	7.264	7.264	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.893	-0.950	45.525	-6.313	-6.313	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.019	0.015	46.940	-0.117	-0.117	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.894	0.947	46.262	6.682	6.682	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.925	-0.954	51.438	-5.678	-5.678	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.791	0.906	44.676	6.885	6.885	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.026	0.013	51.741	0.048	0.048	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.009	-0.009	50.037	-0.131	-0.131	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.006	0.002	47.402	0.093	0.093	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.022	0.019	50.012	-0.076	-0.076	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.002	-0.001	44.815	-0.051	-0.051	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.020	-0.008	47.171	0.024	0.024	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.838	-0.913	41.133	-7.576	-7.576	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.034	0.003	43.722	0.141	0.141	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.006	-0.017	37.909	0.208	0.208	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.049	-0.031	41.849	0.024	0.024	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.046	-0.012	43.150	0.187	0.187	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.032	-0.035	46.712	-0.046	-0.046	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.042	0.019	49.178	0.056	0.056	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.004	0.033	41.191	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.041	0.038	45.842	0.026	0.026	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.907	0.963	42.816	6.908	6.908	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.008	-0.026	45.378	-0.109	-0.109	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.861	-0.914	48.431	-5.824	-5.824	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.049	0.000	49.700	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.013	0.001	51.074	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.005	0.009	54.167	0.081	0.081	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.017	-0.007	50.010	0.051	0.051	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.006	0.000	52.572	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.064	0.036	54.023	0.035	0.035	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.052	-0.038	54.718	0.102	0.102	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.052	-0.014	50.428	0.017	0.017	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.899	-0.970	54.664	-5.461	-5.461	0.000	0.000	0.000	0.000
105	A	105	MET	0	-0.059	-0.023	57.695	0.124	0.124	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.078	-0.032	55.217	0.063	0.063	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.031	-0.032	51.390	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	108	GLN	0	0.000	-0.004	56.767	0.031	0.031	0.000	0.000	0.000	0.000
109	A	109	ASN	0	0.022	0.014	57.007	0.019	0.019	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.000	0.010	52.510	-0.087	-0.087	0.000	0.000	0.000	0.000
111	A	111	MET	0	0.002	0.012	48.555	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.007	0.005	46.503	-0.079	-0.079	0.000	0.000	0.000	0.000
113	A	113	TRP	0	0.003	0.002	40.466	0.032	0.032	0.000	0.000	0.000	0.000
114	A	114	HIS	0	0.001	0.015	38.336	0.099	0.099	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.003	-0.004	35.217	-0.064	-0.064	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.015	0.011	34.617	-0.149	-0.149	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.863	0.915	30.754	9.999	9.999	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.028	0.025	35.858	0.098	0.098	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.819	-0.884	33.547	-9.104	-9.104	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.033	-0.026	38.121	-0.041	-0.041	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.778	-0.892	41.585	-7.046	-7.046	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.021	0.014	44.967	0.146	0.146	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.028	0.003	41.115	0.129	0.129	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.878	0.932	42.825	7.309	7.309	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.002	-0.021	45.275	0.105	0.105	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.007	0.004	47.328	0.110	0.110	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.061	-0.016	43.066	0.068	0.068	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.002	-0.008	47.466	0.008	0.008	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.054	-0.024	49.958	0.152	0.152	0.000	0.000	0.000	0.000
130	A	130	LYS	0	0.022	-0.008	52.932	-0.070	-0.070	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.053	-0.002	51.616	0.045	0.045	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.023	0.017	52.034	-0.110	-0.110	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.015	-0.004	47.071	-0.071	-0.071	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.006	0.011	43.229	-0.024	-0.024	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.018	-0.001	42.776	-0.168	-0.168	0.000	0.000	0.000	0.000
136	A	136	TRP	0	-0.014	-0.015	36.746	-0.159	-0.159	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.036	0.015	37.795	-0.148	-0.148	0.000	0.000	0.000	0.000
138	A	138	PHE	0	-0.023	-0.017	31.865	-0.127	-0.127	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.951	-0.965	35.744	-8.341	-8.341	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.922	-0.985	38.860	-7.004	-7.004	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.055	-0.022	42.553	0.019	0.019	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.835	0.901	44.910	6.260	6.260	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.839	-0.886	48.450	-6.021	-6.021	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.805	-0.872	46.182	-6.731	-6.731	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.042	-0.002	41.484	0.006	0.006	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.036	-0.019	38.492	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.010	-0.005	37.383	-0.116	-0.116	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.032	-0.013	33.385	-0.192	-0.192	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.953	0.964	30.075	9.840	9.840	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.862	-0.941	28.898	-10.378	-10.378	0.000	0.000	0.000	0.000
151	A	151	HIS	0	-0.036	-0.026	25.107	-0.604	-0.604	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.802	-0.887	24.882	-11.598	-11.598	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.013	-0.003	21.249	0.282	0.282	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.011	-0.008	23.208	-0.211	-0.211	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.004	0.006	25.750	0.443	0.443	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.849	-0.934	25.791	-11.050	-11.050	0.000	0.000	0.000	0.000
157	A	157	TYR	0	-0.002	-0.015	23.049	0.204	0.204	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.832	0.918	28.169	11.158	11.158	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.004	0.013	31.183	0.359	0.359	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.006	0.000	30.030	0.331	0.331	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.001	0.018	33.009	0.048	0.048	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.003	0.004	34.979	0.272	0.272	0.000	0.000	0.000	0.000
163	A	163	PHE	0	0.000	0.003	36.983	0.243	0.243	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.887	0.948	35.273	8.686	8.686	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.006	0.017	39.064	0.196	0.196	0.000	0.000	0.000	0.000
166	A	166	PHE	0	0.024	0.008	41.209	0.213	0.213	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.852	-0.938	39.914	-7.619	-7.619	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.048	-0.042	41.636	0.267	0.267	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.002	0.020	44.895	0.174	0.174	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.031	0.010	46.891	0.163	0.163	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.002	-0.019	46.654	0.152	0.152	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.059	-0.030	48.162	0.119	0.119	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.002	0.000	50.663	0.119	0.119	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.036	-0.007	51.086	0.131	0.131	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.047	-0.031	50.263	0.110	0.110	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.044	-0.018	54.745	0.024	0.024	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.958	1.000	49.890	6.372	6.372	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.061	-0.045	50.548	-0.046	-0.046	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.045	-0.041	53.937	0.073	0.073	0.000	0.000	0.000	0.000
180	A	180	LEU	-1	-0.891	-0.916	52.096	-5.701	-5.701	0.000	0.000	0.000	0.000

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