FMO DATABASE

FMODB ID: 3M69L

Calculation Name: 5A24-A-Xray547

Preferred Name:

Target Type:

Ligand Name: n-[n-[1-hydroxycarboxyethyl-carbonyl]leucylamino-butyl]-guanidine | phosphate ion

Ligand 3-letter code: E64 | PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5A24

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0E3

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	219
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2436728.296984
FMO2-HF: Nuclear repulsion	2353653.682057
FMO2-HF: Total energy	-83074.614926
FMO2-MP2: Total energy	-83310.700931

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:2:VAL)

Summations of interaction energy for fragment #1(A:2:VAL)

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.
-160.907	-154.865	4.394	-3.326	-7.108	-0.029

Interaction energy analysis for fragmet #1(A:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.851 / q_NPA : 0.919

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	4	ALA	0	0.047	0.016	2.665	-3.399	-1.085	0.599	-1.236	-1.676	-0.012
4	A	5	ALA	0	-0.005	0.004	5.153	2.863	2.981	-0.001	-0.003	-0.114	0.000
122	A	125	GLN	0	-0.023	0.005	4.552	0.453	0.563	-0.001	-0.006	-0.103	0.000
123	A	126	ALA	0	-0.023	-0.020	4.933	-5.138	-5.022	-0.001	-0.002	-0.112	0.000
125	A	128	GLN	0	-0.019	-0.009	2.576	-2.070	-1.205	0.448	-0.341	-0.972	-0.003
126	A	129	GLN	0	-0.073	-0.057	2.419	-7.237	-6.481	2.131	-0.773	-2.114	-0.005
127	A	130	ALA	0	0.041	0.037	3.914	-0.341	-0.270	0.004	0.013	-0.088	0.000
129	A	132	ALA	0	-0.068	-0.032	2.696	-0.140	0.401	0.204	-0.231	-0.514	-0.002
130	A	133	THR	0	-0.118	-0.063	4.818	1.076	1.093	-0.001	-0.007	-0.009	0.000
169	A	172	TYR	0	-0.039	-0.032	2.364	-1.293	-0.159	1.012	-0.740	-1.406	-0.007
5	A	6	VAL	0	-0.022	-0.005	5.363	-2.324	-2.324	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.744	-0.855	8.108	-17.584	-17.584	0.000	0.000	0.000	0.000
7	A	8	TRP	0	0.025	-0.004	8.600	1.709	1.709	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.809	0.895	13.090	17.830	17.830	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.025	-0.018	14.562	0.808	0.808	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.059	-0.017	13.358	0.277	0.277	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.004	0.010	15.516	0.331	0.331	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.003	0.005	14.878	0.681	0.681	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.013	-0.022	15.745	-0.192	-0.192	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.021	-0.027	18.516	0.327	0.327	0.000	0.000	0.000	0.000
15	A	16	PRO	0	0.015	-0.008	21.789	-0.338	-0.338	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.032	0.007	22.495	-0.156	-0.156	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.795	0.906	24.704	11.698	11.698	0.000	0.000	0.000	0.000
18	A	19	ASN	0	-0.021	-0.043	26.917	-0.215	-0.215	0.000	0.000	0.000	0.000
19	A	20	GLN	0	0.092	0.048	27.398	-0.140	-0.140	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.011	0.002	30.294	0.415	0.415	0.000	0.000	0.000	0.000
21	A	22	GLN	0	-0.021	-0.004	32.979	-0.285	-0.285	0.000	0.000	0.000	0.000
22	A	23	CYS	0	-0.033	-0.014	32.133	-0.058	-0.058	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.039	0.036	30.958	-0.301	-0.301	0.000	0.000	0.000	0.000
24	A	25	CYS	0	-0.009	-0.011	29.483	-0.152	-0.152	0.000	0.000	0.000	0.000
25	A	26	CYS	0	-0.046	0.002	24.801	-0.183	-0.183	0.000	0.000	0.000	0.000
26	A	27	TRP	0	0.017	0.016	23.783	-0.606	-0.606	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.012	0.017	23.725	-0.405	-0.405	0.000	0.000	0.000	0.000
28	A	29	PHE	0	0.018	-0.005	24.096	-0.306	-0.306	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.065	-0.035	19.108	-0.486	-0.486	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.023	0.028	19.301	-0.725	-0.725	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.030	0.010	20.475	-0.521	-0.521	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.002	0.008	19.117	-0.284	-0.284	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.001	-0.001	16.186	-0.673	-0.673	0.000	0.000	0.000	0.000
34	A	35	ILE	0	0.003	-0.001	17.339	-0.560	-0.560	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.756	-0.836	20.117	-12.567	-12.567	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.037	0.018	16.440	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.030	-0.011	16.014	-0.561	-0.561	0.000	0.000	0.000	0.000
38	A	39	THR	0	0.005	-0.017	16.952	0.123	0.123	0.000	0.000	0.000	0.000
39	A	40	GLN	0	-0.048	0.001	17.532	-0.601	-0.601	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.026	-0.016	12.494	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.767	0.889	16.503	14.123	14.123	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.042	-0.048	18.962	0.565	0.565	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.011	0.005	20.238	0.572	0.572	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.041	-0.023	21.324	0.299	0.299	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.015	0.002	20.158	-0.184	-0.184	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.043	-0.043	23.071	0.709	0.709	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.041	-0.011	24.634	-0.478	-0.478	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.043	-0.022	23.724	0.374	0.374	0.000	0.000	0.000	0.000
49	A	50	SER	0	0.013	-0.009	27.228	-0.078	-0.078	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.737	-0.884	25.578	-11.249	-11.249	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.751	-0.857	28.832	-8.550	-8.550	0.000	0.000	0.000	0.000
52	A	53	GLN	0	0.080	0.047	31.085	0.024	0.024	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.060	-0.032	26.328	0.073	0.073	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.052	-0.033	30.551	0.097	0.097	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.727	-0.830	32.655	-8.029	-8.029	0.000	0.000	0.000	0.000
56	A	57	CYS	0	-0.083	-0.040	33.699	0.160	0.160	0.000	0.000	0.000	0.000
57	A	58	ASP	0	-0.094	-0.064	29.113	0.082	0.082	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.012	-0.012	32.716	-0.041	-0.041	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.060	-0.035	35.537	0.287	0.287	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.041	0.039	32.216	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.013	-0.029	29.571	0.493	0.493	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.782	-0.844	28.390	-10.444	-10.444	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.825	0.905	31.389	8.960	8.960	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.102	0.061	32.934	0.199	0.199	0.000	0.000	0.000	0.000
65	A	67	ASN	0	-0.051	-0.027	33.918	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.042	0.027	30.093	0.011	0.011	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.019	-0.003	28.704	0.255	0.255	0.000	0.000	0.000	0.000
68	A	70	THR	0	-0.047	-0.027	23.901	-0.336	-0.336	0.000	0.000	0.000	0.000
69	A	71	PRO	0	0.066	0.021	20.141	0.275	0.275	0.000	0.000	0.000	0.000
70	A	72	ASP	0	-0.031	-0.040	20.264	-0.120	-0.120	0.000	0.000	0.000	0.000
71	A	73	GLY	0	-0.004	0.016	22.693	0.166	0.166	0.000	0.000	0.000	0.000
72	A	74	ALA	0	0.033	0.011	24.137	0.264	0.264	0.000	0.000	0.000	0.000
73	A	75	PHE	0	-0.023	-0.017	18.058	0.196	0.196	0.000	0.000	0.000	0.000
74	A	76	GLN	0	-0.022	-0.018	23.645	-0.066	-0.066	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.011	0.011	26.404	0.303	0.303	0.000	0.000	0.000	0.000
76	A	78	VAL	0	0.024	0.005	25.390	0.256	0.256	0.000	0.000	0.000	0.000
77	A	79	VAL	0	-0.026	-0.006	24.127	0.151	0.151	0.000	0.000	0.000	0.000
78	A	80	ASN	0	-0.037	-0.024	27.058	0.056	0.056	0.000	0.000	0.000	0.000
79	A	81	ASN	0	-0.073	-0.036	30.463	0.580	0.580	0.000	0.000	0.000	0.000
80	A	82	GLN	0	-0.074	-0.032	29.350	0.149	0.149	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.012	-0.005	28.484	-0.060	-0.060	0.000	0.000	0.000	0.000
82	A	84	ILE	0	-0.060	-0.017	25.681	0.094	0.094	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.762	-0.899	29.124	-9.206	-9.206	0.000	0.000	0.000	0.000
84	A	86	THR	0	-0.036	-0.047	29.763	-0.325	-0.325	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.844	-0.937	28.854	-9.894	-9.894	0.000	0.000	0.000	0.000
86	A	88	SER	0	-0.037	-0.030	31.316	0.230	0.230	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.915	-0.926	34.243	-8.399	-8.399	0.000	0.000	0.000	0.000
88	A	90	TYR	0	-0.076	-0.067	33.625	0.244	0.244	0.000	0.000	0.000	0.000
89	A	91	PRO	0	0.009	0.029	33.372	-0.278	-0.278	0.000	0.000	0.000	0.000
90	A	92	TYR	0	-0.045	-0.042	31.540	0.127	0.127	0.000	0.000	0.000	0.000
91	A	93	THR	0	-0.102	-0.063	33.670	0.249	0.249	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.023	0.004	34.739	0.171	0.171	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.005	0.012	34.879	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	96	GLY	0	-0.035	-0.034	35.720	0.048	0.048	0.000	0.000	0.000	0.000
95	A	97	GLY	0	-0.017	0.000	37.289	0.161	0.161	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.107	-0.078	38.311	0.216	0.216	0.000	0.000	0.000	0.000
97	A	99	PRO	0	0.013	0.009	36.260	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.010	0.023	38.172	0.245	0.245	0.000	0.000	0.000	0.000
99	A	101	THR	0	-0.061	-0.032	39.932	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	103	SER	0	0.008	-0.010	37.971	0.228	0.228	0.000	0.000	0.000	0.000
101	A	104	ALA	0	0.053	0.029	34.914	0.044	0.044	0.000	0.000	0.000	0.000
102	A	105	SER	0	-0.059	-0.024	36.556	-0.059	-0.059	0.000	0.000	0.000	0.000
103	A	106	SER	0	-0.067	-0.039	39.202	0.227	0.227	0.000	0.000	0.000	0.000
104	A	107	TYR	0	-0.039	-0.011	36.076	0.180	0.180	0.000	0.000	0.000	0.000
105	A	108	GLN	0	-0.018	-0.003	33.556	0.239	0.239	0.000	0.000	0.000	0.000
106	A	109	PRO	0	-0.005	-0.001	30.989	-0.179	-0.179	0.000	0.000	0.000	0.000
107	A	110	ALA	0	-0.035	-0.013	29.169	0.018	0.018	0.000	0.000	0.000	0.000
108	A	111	ALA	0	-0.018	-0.001	24.445	-0.328	-0.328	0.000	0.000	0.000	0.000
109	A	112	SER	0	-0.018	-0.011	25.161	0.388	0.388	0.000	0.000	0.000	0.000
110	A	113	ILE	0	-0.018	-0.001	21.127	-0.498	-0.498	0.000	0.000	0.000	0.000
111	A	114	THR	0	-0.015	-0.015	21.531	0.395	0.395	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.004	-0.001	21.178	0.403	0.403	0.000	0.000	0.000	0.000
113	A	116	TYR	0	-0.022	-0.001	18.176	-0.214	-0.214	0.000	0.000	0.000	0.000
114	A	117	GLN	0	-0.022	0.001	13.296	-0.425	-0.425	0.000	0.000	0.000	0.000
115	A	118	ASP	-1	-0.803	-0.865	15.427	-15.363	-15.363	0.000	0.000	0.000	0.000
116	A	119	VAL	0	-0.038	-0.024	10.182	-1.020	-1.020	0.000	0.000	0.000	0.000
117	A	120	PRO	0	-0.065	-0.042	10.824	0.999	0.999	0.000	0.000	0.000	0.000
118	A	121	ALA	0	0.053	0.033	12.883	-0.781	-0.781	0.000	0.000	0.000	0.000
119	A	122	ASN	0	-0.059	-0.038	15.081	0.055	0.055	0.000	0.000	0.000	0.000
120	A	123	ASN	0	0.044	0.017	9.281	-1.949	-1.949	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.708	-0.857	8.922	-22.800	-22.800	0.000	0.000	0.000	0.000
124	A	127	LEU	0	0.041	0.030	7.198	-1.210	-1.210	0.000	0.000	0.000	0.000
128	A	131	ALA	0	0.070	0.037	6.347	0.528	0.528	0.000	0.000	0.000	0.000
131	A	134	GLN	0	0.016	-0.006	8.031	1.819	1.819	0.000	0.000	0.000	0.000
132	A	135	PRO	0	-0.025	-0.012	9.965	-1.086	-1.086	0.000	0.000	0.000	0.000
133	A	136	ILE	0	-0.061	-0.018	9.695	0.331	0.331	0.000	0.000	0.000	0.000
134	A	137	SER	0	0.007	-0.007	12.992	0.392	0.392	0.000	0.000	0.000	0.000
135	A	138	VAL	0	-0.030	-0.025	13.493	-0.655	-0.655	0.000	0.000	0.000	0.000
136	A	139	ALA	0	0.020	0.017	16.782	0.705	0.705	0.000	0.000	0.000	0.000
137	A	140	ILE	0	-0.026	-0.026	18.162	-0.692	-0.692	0.000	0.000	0.000	0.000
138	A	141	ASP	-1	-0.773	-0.851	20.566	-10.444	-10.444	0.000	0.000	0.000	0.000
139	A	142	ALA	0	-0.004	-0.019	23.376	-0.264	-0.264	0.000	0.000	0.000	0.000
140	A	143	SER	0	-0.033	-0.031	24.943	0.419	0.419	0.000	0.000	0.000	0.000
141	A	144	ASP	-1	-0.828	-0.883	26.692	-9.817	-9.817	0.000	0.000	0.000	0.000
142	A	145	PRO	0	0.022	-0.008	28.261	-0.152	-0.152	0.000	0.000	0.000	0.000
143	A	146	SER	0	-0.054	-0.017	26.610	-0.138	-0.138	0.000	0.000	0.000	0.000
144	A	147	PHE	0	0.024	0.013	20.637	-0.297	-0.297	0.000	0.000	0.000	0.000
145	A	148	GLN	0	-0.024	-0.034	25.603	0.130	0.130	0.000	0.000	0.000	0.000
146	A	149	SER	0	-0.097	-0.063	28.754	0.111	0.111	0.000	0.000	0.000	0.000
147	A	150	TYR	0	-0.011	-0.001	20.729	-0.036	-0.036	0.000	0.000	0.000	0.000
148	A	151	SER	0	-0.019	-0.008	25.907	0.181	0.181	0.000	0.000	0.000	0.000
149	A	152	SER	0	-0.006	-0.018	23.231	-0.217	-0.217	0.000	0.000	0.000	0.000
150	A	153	GLY	0	0.041	0.028	21.174	0.141	0.141	0.000	0.000	0.000	0.000
151	A	154	ILE	0	-0.024	-0.001	15.760	-0.279	-0.279	0.000	0.000	0.000	0.000
152	A	155	TYR	0	0.013	-0.008	18.801	0.312	0.312	0.000	0.000	0.000	0.000
153	A	156	SER	0	0.010	-0.015	18.405	-0.694	-0.694	0.000	0.000	0.000	0.000
154	A	157	GLY	0	0.018	0.030	20.137	-0.075	-0.075	0.000	0.000	0.000	0.000
155	A	158	PRO	0	-0.060	-0.036	23.021	0.097	0.097	0.000	0.000	0.000	0.000
156	A	159	CYS	0	-0.041	-0.013	17.060	-0.349	-0.349	0.000	0.000	0.000	0.000
157	A	160	ASN	0	-0.026	-0.003	23.909	-0.121	-0.121	0.000	0.000	0.000	0.000
158	A	161	THR	0	0.012	-0.012	20.901	-0.368	-0.368	0.000	0.000	0.000	0.000
159	A	162	ASN	0	-0.084	-0.043	23.334	0.082	0.082	0.000	0.000	0.000	0.000
160	A	163	LEU	0	-0.041	-0.023	20.503	0.083	0.083	0.000	0.000	0.000	0.000
161	A	164	ASP	-1	-0.852	-0.921	24.191	-10.551	-10.551	0.000	0.000	0.000	0.000
162	A	165	HIS	0	-0.008	-0.013	23.702	0.417	0.417	0.000	0.000	0.000	0.000
163	A	166	ALA	0	-0.010	-0.004	21.242	-0.501	-0.501	0.000	0.000	0.000	0.000
164	A	167	VAL	0	0.004	0.006	17.686	0.304	0.304	0.000	0.000	0.000	0.000
165	A	168	THR	0	0.036	0.024	15.368	-0.193	-0.193	0.000	0.000	0.000	0.000
166	A	169	VAL	0	-0.018	0.009	9.973	0.056	0.056	0.000	0.000	0.000	0.000
167	A	170	VAL	0	0.010	-0.008	12.551	-0.336	-0.336	0.000	0.000	0.000	0.000
168	A	171	GLY	0	0.038	0.003	9.241	-0.313	-0.313	0.000	0.000	0.000	0.000
170	A	173	GLY	0	0.025	0.020	8.373	-1.477	-1.477	0.000	0.000	0.000	0.000
171	A	174	THR	0	-0.017	-0.022	9.887	-0.690	-0.690	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.789	-0.860	11.956	-14.699	-14.699	0.000	0.000	0.000	0.000
173	A	176	PRO	0	-0.052	-0.025	15.781	-0.076	-0.076	0.000	0.000	0.000	0.000
174	A	177	ASN	0	-0.046	-0.019	17.123	0.479	0.479	0.000	0.000	0.000	0.000
175	A	178	SER	0	-0.063	-0.064	18.512	0.225	0.225	0.000	0.000	0.000	0.000
176	A	179	GLY	0	0.003	0.010	15.507	0.052	0.052	0.000	0.000	0.000	0.000
177	A	180	ASN	0	-0.030	-0.011	14.030	-1.576	-1.576	0.000	0.000	0.000	0.000
178	A	181	SER	0	0.042	0.013	9.347	-0.753	-0.753	0.000	0.000	0.000	0.000
179	A	182	TYR	0	-0.023	-0.020	10.930	0.919	0.919	0.000	0.000	0.000	0.000
180	A	183	TRP	0	0.022	-0.003	6.867	-2.454	-2.454	0.000	0.000	0.000	0.000
181	A	184	ILE	0	-0.037	-0.014	11.501	1.690	1.690	0.000	0.000	0.000	0.000
182	A	185	VAL	0	0.009	-0.005	13.397	-0.686	-0.686	0.000	0.000	0.000	0.000
183	A	186	LYS	1	0.890	0.946	15.971	14.134	14.134	0.000	0.000	0.000	0.000
184	A	187	ASN	0	0.031	0.024	18.768	-0.120	-0.120	0.000	0.000	0.000	0.000
185	A	188	SER	0	0.004	-0.007	21.967	-0.139	-0.139	0.000	0.000	0.000	0.000
186	A	189	TRP	0	-0.001	-0.002	25.032	0.357	0.357	0.000	0.000	0.000	0.000
187	A	190	GLY	0	0.011	0.005	27.212	0.361	0.361	0.000	0.000	0.000	0.000
188	A	191	THR	0	-0.002	-0.018	26.460	-0.162	-0.162	0.000	0.000	0.000	0.000
189	A	192	SER	0	-0.036	-0.019	27.862	-0.059	-0.059	0.000	0.000	0.000	0.000
190	A	193	TRP	0	0.005	0.022	22.027	-0.030	-0.030	0.000	0.000	0.000	0.000
191	A	194	GLY	0	-0.006	-0.006	23.993	-0.342	-0.342	0.000	0.000	0.000	0.000
192	A	195	GLN	0	-0.052	-0.040	19.333	0.292	0.292	0.000	0.000	0.000	0.000
193	A	196	GLU	-1	-0.933	-0.964	22.598	-11.245	-11.245	0.000	0.000	0.000	0.000
194	A	197	GLY	0	0.020	0.008	24.200	-0.136	-0.136	0.000	0.000	0.000	0.000
195	A	198	TYR	0	-0.052	-0.036	17.824	-0.697	-0.697	0.000	0.000	0.000	0.000
196	A	199	ILE	0	0.006	0.006	18.296	0.461	0.461	0.000	0.000	0.000	0.000
197	A	200	TRP	0	-0.046	-0.004	15.753	-1.060	-1.060	0.000	0.000	0.000	0.000
198	A	201	MET	0	0.018	0.017	15.129	0.700	0.700	0.000	0.000	0.000	0.000
199	A	202	GLN	0	-0.002	-0.010	13.768	-0.660	-0.660	0.000	0.000	0.000	0.000
200	A	203	MET	0	-0.046	-0.018	6.412	0.252	0.252	0.000	0.000	0.000	0.000
201	A	204	GLY	0	-0.018	-0.018	11.754	0.541	0.541	0.000	0.000	0.000	0.000
202	A	205	LEU	0	-0.055	-0.016	12.946	1.139	1.139	0.000	0.000	0.000	0.000
203	A	206	ASN	0	-0.030	-0.024	15.980	0.056	0.056	0.000	0.000	0.000	0.000
204	A	207	ALA	0	0.018	0.037	15.305	-0.195	-0.195	0.000	0.000	0.000	0.000
205	A	208	PRO	0	-0.050	-0.036	15.391	0.783	0.783	0.000	0.000	0.000	0.000
206	A	209	TYR	0	0.015	-0.007	14.991	-0.763	-0.763	0.000	0.000	0.000	0.000
207	A	210	GLY	0	0.078	0.046	14.413	-0.449	-0.449	0.000	0.000	0.000	0.000
208	A	211	VAL	0	0.032	0.007	14.659	1.180	1.180	0.000	0.000	0.000	0.000
209	A	213	GLY	0	0.071	0.022	18.421	0.426	0.426	0.000	0.000	0.000	0.000
210	A	214	ILE	0	-0.030	0.005	13.168	-0.181	-0.181	0.000	0.000	0.000	0.000
211	A	215	ALA	0	-0.003	-0.005	12.491	-0.751	-0.751	0.000	0.000	0.000	0.000
212	A	216	MET	0	-0.073	-0.011	13.879	-0.037	-0.037	0.000	0.000	0.000	0.000
213	A	217	GLN	0	-0.027	-0.021	17.210	0.376	0.376	0.000	0.000	0.000	0.000
214	A	218	ALA	0	0.028	0.025	13.347	0.078	0.078	0.000	0.000	0.000	0.000
215	A	219	SER	0	-0.002	-0.006	15.001	-0.293	-0.293	0.000	0.000	0.000	0.000
216	A	220	TYR	0	-0.023	-0.014	11.391	-0.745	-0.745	0.000	0.000	0.000	0.000
217	A	221	PRO	0	0.027	0.027	15.235	0.161	0.161	0.000	0.000	0.000	0.000
218	A	222	THR	0	-0.018	-0.015	16.369	-0.804	-0.804	0.000	0.000	0.000	0.000
219	A	223	ALA	-1	-0.763	-0.869	18.040	-13.525	-13.525	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:2:VAL)