FMO DATABASE

FMODB ID: 7N2ZK

Calculation Name: 3ED5-A-Xray547

Preferred Name:

Target Type:

Ligand Name: formic acid

Ligand 3-letter code: FMT

Ligand of Interest (LOI):

PDB ID: 3ED5

Chain ID: A

ChEMBL ID:

UniProt ID: O06480

Base Structure: X-ray

Registration Date: 2025-10-04

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	232
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3103636.711623
FMO2-HF: Nuclear repulsion	3008931.387424
FMO2-HF: Total energy	-94705.3242
FMO2-MP2: Total energy	-94983.062128

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(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.
-195.955	-193.554	0.084	-1.005	-1.478	-0.003

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 : 0.841 / q_NPA : 0.907

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	ARG	1	0.893	0.930	3.663	38.915	40.614	0.018	-0.678	-1.038	-0.001
228	A	228	ASN	0	-0.065	-0.019	3.321	-10.481	-9.779	0.066	-0.327	-0.440	-0.002
4	A	4	TYR	0	-0.033	-0.026	6.092	0.963	0.963	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.895	0.944	9.718	27.180	27.180	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.015	0.008	12.626	1.343	1.343	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.015	0.008	12.757	-0.856	-0.856	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.013	-0.007	16.506	1.010	1.010	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.066	0.019	17.847	-0.285	-0.285	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.762	-0.875	21.567	-10.937	-10.937	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.033	-0.026	24.623	-0.146	-0.146	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.737	-0.845	27.503	-9.640	-9.640	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.775	-0.873	28.343	-9.821	-9.821	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.052	-0.016	22.511	-0.453	-0.453	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.039	-0.036	23.202	-0.410	-0.410	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.037	-0.009	25.825	0.208	0.208	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.857	-0.928	29.672	-9.310	-9.310	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.034	-0.029	31.629	0.381	0.381	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.055	-0.042	32.876	0.614	0.614	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.025	-0.016	35.043	0.353	0.353	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.009	0.002	36.120	0.280	0.280	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.857	-0.945	37.467	-7.860	-7.860	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.053	-0.031	39.147	0.272	0.272	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.038	-0.015	40.802	0.259	0.259	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.037	0.013	41.849	0.219	0.219	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.018	-0.013	42.122	0.212	0.212	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.832	0.908	45.058	6.800	6.800	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.016	-0.004	45.616	0.163	0.163	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.020	0.003	47.018	0.147	0.147	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.019	-0.026	48.127	0.129	0.129	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.844	-0.908	50.751	-6.133	-6.133	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.852	-0.885	52.161	-5.804	-5.804	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.053	-0.047	53.059	0.153	0.153	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.079	-0.031	55.296	0.131	0.131	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.007	0.017	53.714	0.083	0.083	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.010	-0.018	53.587	-0.107	-0.107	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.017	0.021	46.077	-0.031	-0.031	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.003	-0.008	49.650	-0.104	-0.104	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.004	-0.027	46.985	-0.192	-0.192	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.868	-0.921	46.542	-6.345	-6.345	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.002	0.015	47.514	-0.090	-0.090	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.940	0.976	43.396	6.799	6.799	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.010	0.001	42.891	-0.205	-0.205	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.004	0.003	43.158	-0.238	-0.238	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.011	0.003	40.501	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.938	0.972	38.019	7.754	7.754	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.024	-0.011	39.645	-0.234	-0.234	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.014	-0.005	41.127	-0.109	-0.109	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.026	0.017	37.757	0.014	0.014	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.032	0.017	33.053	-0.125	-0.125	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.009	-0.006	37.320	-0.161	-0.161	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.010	-0.002	39.555	-0.049	-0.049	0.000	0.000	0.000	0.000
53	A	53	TRP	0	0.014	-0.010	34.605	-0.162	-0.162	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.771	0.874	32.758	9.036	9.036	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.030	0.014	35.796	-0.117	-0.117	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.001	-0.002	34.727	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.806	-0.893	31.251	-10.109	-10.109	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.862	-0.915	33.382	-8.815	-8.815	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.002	0.004	35.543	0.087	0.087	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.795	0.893	37.708	8.293	8.293	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.030	0.008	40.202	0.188	0.188	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.031	0.017	40.125	-0.217	-0.217	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.878	0.921	35.540	8.686	8.686	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.877	-0.938	39.942	-7.424	-7.424	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.885	-0.949	43.335	-6.812	-6.812	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.015	0.020	39.094	0.123	0.123	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.065	-0.030	40.400	0.069	0.069	0.000	0.000	0.000	0.000
68	A	68	ASN	0	0.002	-0.017	43.021	0.186	0.186	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.038	-0.026	45.725	0.161	0.161	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.853	0.920	39.728	7.738	7.738	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.017	0.004	43.843	0.101	0.101	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.035	-0.025	48.363	0.132	0.132	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.040	-0.023	48.010	0.127	0.127	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.025	0.012	47.214	0.090	0.090	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.007	-0.014	49.832	0.105	0.105	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.975	1.009	52.987	5.970	5.970	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.904	-0.956	49.823	-6.211	-6.211	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.045	-0.035	50.404	0.031	0.031	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.022	-0.003	55.391	0.073	0.073	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.043	-0.029	56.188	0.120	0.120	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.938	-0.976	56.693	-5.424	-5.424	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.018	-0.007	53.784	0.010	0.010	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.863	-0.930	53.710	-5.965	-5.965	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.018	-0.003	50.497	-0.058	-0.058	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.055	0.031	49.088	-0.152	-0.152	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.043	-0.019	49.815	-0.085	-0.085	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.021	-0.013	49.612	-0.054	-0.054	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.709	-0.826	43.051	-7.533	-7.533	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.045	-0.024	46.004	-0.046	-0.046	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.806	0.883	47.689	5.898	5.898	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.019	0.002	39.771	-0.058	-0.058	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.816	0.881	38.318	7.700	7.700	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.891	0.932	42.507	6.494	6.494	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.007	-0.002	43.671	-0.056	-0.056	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.002	0.002	37.557	-0.109	-0.109	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.828	-0.881	38.862	-8.023	-8.023	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.885	-0.918	40.142	-6.980	-6.980	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.012	0.005	38.583	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	99	HIS	0	-0.025	-0.011	34.666	-0.353	-0.353	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.049	0.024	33.603	-0.235	-0.235	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.018	0.019	28.017	-0.183	-0.183	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.016	0.005	25.191	0.225	0.225	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.891	-0.955	26.088	-10.617	-10.617	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.009	-0.014	23.292	-0.463	-0.463	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.008	-0.002	22.726	-0.504	-0.504	0.000	0.000	0.000	0.000
106	A	106	PHE	0	-0.015	-0.013	23.223	-0.361	-0.361	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.871	-0.939	22.310	-12.059	-12.059	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.031	-0.002	16.477	-0.596	-0.596	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.008	-0.007	18.883	-0.740	-0.740	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.002	0.002	20.611	-0.243	-0.243	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.034	-0.047	16.814	-0.179	-0.179	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.066	-0.034	14.126	-1.148	-1.148	0.000	0.000	0.000	0.000
113	A	113	GLN	0	0.037	0.020	16.488	-0.847	-0.847	0.000	0.000	0.000	0.000
114	A	114	GLN	0	-0.081	-0.027	16.931	0.060	0.060	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.079	-0.045	11.575	-1.969	-1.969	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.044	-0.021	9.885	-1.986	-1.986	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.863	-0.924	15.173	-15.752	-15.752	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.007	0.009	17.576	-0.481	-0.481	0.000	0.000	0.000	0.000
119	A	119	TYR	0	0.009	-0.008	19.477	0.892	0.892	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.002	0.018	22.175	-0.242	-0.242	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.006	-0.003	22.456	0.169	0.169	0.000	0.000	0.000	0.000
122	A	122	THR	0	0.037	0.016	25.452	0.191	0.191	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.069	0.017	28.658	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.000	0.014	31.786	0.368	0.368	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.040	-0.026	33.829	-0.051	-0.051	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.054	0.022	34.852	-0.111	-0.111	0.000	0.000	0.000	0.000
127	A	127	HIS	0	-0.054	-0.039	35.633	-0.120	-0.120	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.019	-0.033	36.268	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.004	-0.005	31.384	0.153	0.153	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.011	-0.005	32.296	-0.141	-0.141	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.753	0.860	34.306	7.854	7.854	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.823	0.887	32.988	9.151	9.151	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.049	0.039	28.369	-0.122	-0.122	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.848	0.940	31.418	8.850	8.850	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.855	-0.907	33.970	-8.274	-8.274	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.018	-0.024	31.234	-0.050	-0.050	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.022	-0.017	30.824	-0.234	-0.234	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.026	0.008	25.659	-0.297	-0.297	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.001	-0.017	27.090	-0.309	-0.309	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.037	-0.033	28.323	-0.183	-0.183	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.010	0.014	23.060	-0.193	-0.193	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.019	-0.006	22.261	-0.736	-0.736	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.803	0.908	20.656	15.648	15.648	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.866	-0.931	24.731	-10.898	-10.898	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.057	-0.037	26.020	-0.363	-0.363	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.031	0.018	23.789	0.408	0.408	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.032	0.025	28.577	-0.137	-0.137	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.019	0.002	31.534	0.048	0.048	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.831	-0.891	32.668	-8.546	-8.546	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.895	-0.941	33.584	-9.083	-9.083	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.088	-0.059	30.665	-0.040	-0.040	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.027	-0.006	33.975	0.012	0.012	0.000	0.000	0.000	0.000
153	A	153	PHE	0	-0.049	-0.023	32.411	0.131	0.131	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.006	-0.014	31.742	0.097	0.097	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.748	0.875	25.491	11.743	11.743	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.021	-0.012	26.986	0.388	0.388	0.000	0.000	0.000	0.000
157	A	157	MET	0	-0.040	-0.022	27.177	-0.242	-0.242	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.986	0.992	26.356	10.368	10.368	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.885	-0.952	27.223	-10.596	-10.596	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.045	-0.024	25.844	-0.116	-0.116	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.026	0.008	22.779	-0.142	-0.142	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.005	-0.002	24.885	-0.712	-0.712	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.010	-0.001	26.758	-0.023	-0.023	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.022	0.014	22.806	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	PHE	0	-0.002	-0.015	20.687	-0.318	-0.318	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.965	-0.980	23.389	-12.401	-12.401	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.846	0.931	25.529	11.166	11.166	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.012	0.014	19.525	-0.101	-0.101	0.000	0.000	0.000	0.000
169	A	169	PRO	0	-0.021	-0.022	21.787	-0.296	-0.296	0.000	0.000	0.000	0.000
170	A	170	GLN	0	-0.049	-0.030	17.641	-0.137	-0.137	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.049	0.039	17.085	-1.509	-1.509	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.001	-0.006	13.341	-0.890	-0.890	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.041	0.035	14.624	-0.873	-0.873	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.909	-0.949	8.579	-33.299	-33.299	0.000	0.000	0.000	0.000
175	A	175	HIS	0	-0.042	-0.027	8.742	-5.564	-5.564	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.026	-0.004	11.248	0.577	0.577	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.036	-0.002	11.938	-0.640	-0.640	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.030	-0.005	14.252	0.776	0.776	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.020	-0.014	15.849	-0.533	-0.533	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.050	0.012	18.846	0.576	0.576	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.823	-0.904	22.001	-11.565	-11.565	0.000	0.000	0.000	0.000
182	A	182	SER	0	0.020	0.027	24.726	0.134	0.134	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.013	0.007	23.577	-0.293	-0.293	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.071	-0.054	25.574	-0.151	-0.151	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.036	0.018	27.372	0.099	0.099	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.725	-0.865	22.202	-12.696	-12.696	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.012	0.008	19.527	-0.540	-0.540	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.890	0.939	21.518	10.342	10.342	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.038	0.013	23.927	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.013	-0.004	19.535	-0.155	-0.155	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.004	0.006	19.450	-0.476	-0.476	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.083	-0.051	20.452	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.051	-0.013	21.435	0.185	0.185	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.021	-0.003	18.161	-0.376	-0.376	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.048	-0.021	15.778	-1.187	-1.187	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.796	-0.851	10.309	-27.166	-27.166	0.000	0.000	0.000	0.000
197	A	197	THR	0	0.007	-0.006	13.892	0.968	0.968	0.000	0.000	0.000	0.000
198	A	198	CYS	0	-0.045	-0.020	14.726	-0.530	-0.530	0.000	0.000	0.000	0.000
199	A	199	TRP	0	-0.029	-0.024	16.508	0.552	0.552	0.000	0.000	0.000	0.000
200	A	200	MET	0	-0.007	0.001	19.912	-0.429	-0.429	0.000	0.000	0.000	0.000
201	A	201	ASN	0	0.011	-0.005	21.879	1.042	1.042	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.070	0.035	24.119	0.056	0.056	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.917	-0.966	25.795	-9.816	-9.816	0.000	0.000	0.000	0.000
204	A	204	MET	0	-0.090	-0.039	25.170	0.301	0.301	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.925	0.967	27.081	10.216	10.216	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.020	0.011	27.300	-0.346	-0.346	0.000	0.000	0.000	0.000
207	A	207	ASN	0	0.032	-0.008	23.340	0.459	0.459	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.034	-0.021	27.249	0.008	0.008	0.000	0.000	0.000	0.000
209	A	209	PRO	0	-0.057	-0.025	27.817	0.191	0.191	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.937	-0.963	26.321	-10.642	-10.642	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.037	-0.016	23.076	-0.277	-0.277	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.015	-0.006	18.852	-0.110	-0.110	0.000	0.000	0.000	0.000
213	A	213	PRO	0	-0.002	0.012	17.402	-0.257	-0.257	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.052	-0.019	11.407	0.402	0.402	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.039	-0.042	8.490	-1.289	-1.289	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.869	-0.929	14.678	-12.561	-12.561	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.030	-0.005	16.095	-0.589	-0.589	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.821	0.907	18.794	12.230	12.230	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.855	0.905	20.664	13.373	13.373	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.071	0.034	19.277	-0.830	-0.830	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.833	-0.910	17.573	-14.204	-14.204	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.831	-0.920	15.222	-15.776	-15.776	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.030	0.001	13.510	-1.450	-1.450	0.000	0.000	0.000	0.000
224	A	224	TYR	0	0.030	0.025	11.858	-1.704	-1.704	0.000	0.000	0.000	0.000
225	A	225	HIS	0	0.006	0.000	9.165	-2.946	-2.946	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.047	-0.012	8.221	-2.747	-2.747	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.023	-0.008	7.937	-3.161	-3.161	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.036	-0.004	6.324	-2.467	-2.467	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.942	-0.973	9.146	-19.849	-19.849	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.039	-0.027	11.780	0.257	0.257	0.000	0.000	0.000	0.000
232	A	232	THR	-1	-0.902	-0.922	15.346	-13.933	-13.933	0.000	0.000	0.000	0.000

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