FMO DATABASE

FMODB ID: 3M3YL

Calculation Name: 1JFL-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1JFL

Chain ID: A

ChEMBL ID:

UniProt ID: O58403

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	228
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2770424.715342
FMO2-HF: Nuclear repulsion	2681684.429273
FMO2-HF: Total energy	-88740.286069
FMO2-MP2: Total energy	-88996.390485

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.
-142.212	-132.754	10.101	-7.329	-12.235	-0.067

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 : 0.811 / q_NPA : 0.911

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	THR	0	-0.027	-0.019	3.046	-0.813	1.893	0.126	-1.353	-1.480	-0.007
33	A	33	GLU	-1	-0.828	-0.908	2.815	-29.829	-29.267	0.131	-0.202	-0.491	-0.001
34	A	34	HIS	0	0.006	0.013	2.989	-6.512	-5.349	0.467	-0.632	-0.999	-0.007
35	A	35	PRO	0	-0.001	0.003	2.861	-4.392	-2.640	2.851	-2.026	-2.578	-0.007
36	A	36	LYS	1	0.954	0.975	3.374	38.538	38.395	0.105	1.085	-1.048	0.000
225	A	225	ALA	0	-0.018	-0.005	3.978	-4.913	-4.633	0.000	-0.099	-0.182	0.000
226	A	226	LEU	0	-0.011	-0.015	2.229	-28.732	-25.939	6.423	-4.052	-5.165	-0.045
227	A	227	GLU	-1	-0.919	-0.939	3.903	-31.363	-31.190	-0.001	-0.006	-0.165	0.000
228	A	228	LYS	0	-0.092	-0.045	4.358	-37.273	-37.101	-0.001	-0.044	-0.127	0.000
4	A	4	ILE	0	0.002	0.006	5.579	2.529	2.529	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.057	0.020	8.257	1.648	1.648	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.028	-0.023	11.679	0.644	0.644	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.010	0.007	14.528	0.616	0.616	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.047	0.000	17.874	0.368	0.368	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.002	-0.005	19.900	0.374	0.374	0.000	0.000	0.000	0.000
10	A	10	MET	0	-0.100	-0.024	22.419	0.808	0.808	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.076	0.031	24.931	0.040	0.040	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.031	0.002	23.024	-0.510	-0.510	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.016	0.016	22.381	-0.497	-0.497	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.048	0.021	22.327	-0.353	-0.353	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.005	-0.006	18.145	-0.669	-0.669	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.005	0.005	17.832	-0.830	-0.830	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.757	-0.823	17.779	-13.990	-13.990	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.036	0.004	14.964	-0.395	-0.395	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.010	-0.001	10.701	-0.833	-0.833	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.845	0.887	13.088	12.998	12.998	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.779	0.840	14.408	13.635	13.635	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.018	0.010	9.139	-0.489	-0.489	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.012	0.014	9.707	-1.338	-1.338	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.049	-0.035	10.781	-0.159	-0.159	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.768	0.886	12.212	16.979	16.979	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.019	-0.012	5.754	-2.320	-2.320	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.063	-0.019	7.418	1.405	1.405	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.010	0.007	6.571	-2.494	-2.494	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.888	0.935	8.284	20.991	20.991	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.882	0.941	7.314	26.634	26.634	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.829	-0.922	7.175	-21.319	-21.319	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.068	-0.048	5.607	-1.842	-1.842	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.011	0.006	5.427	-1.576	-1.576	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.006	0.006	8.718	1.440	1.440	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.023	0.004	11.583	0.189	0.189	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.035	0.020	14.976	0.909	0.909	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.008	-0.017	17.873	0.242	0.242	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.020	-0.010	20.579	0.748	0.748	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.035	-0.029	23.736	0.087	0.087	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.006	0.005	26.829	0.089	0.089	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.044	-0.001	23.569	0.210	0.210	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.061	0.032	28.197	0.041	0.041	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.836	-0.918	30.367	-9.679	-9.679	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.902	0.942	27.345	10.750	10.750	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.019	0.008	31.132	0.112	0.112	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.038	-0.035	33.968	0.250	0.250	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.028	0.005	32.808	0.232	0.232	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.021	-0.008	32.010	0.140	0.140	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.057	-0.031	35.540	0.174	0.174	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.016	0.017	38.521	0.228	0.228	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.889	0.954	38.795	8.000	8.000	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.012	-0.005	37.120	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.920	-0.952	34.540	-8.607	-8.607	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.763	-0.870	32.013	-9.937	-9.937	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.010	-0.002	28.670	-0.110	-0.110	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.807	0.861	27.730	9.525	9.525	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.022	0.015	27.214	-0.467	-0.467	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.056	0.026	26.963	-0.328	-0.328	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.006	0.018	23.789	-0.501	-0.501	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.024	0.008	22.561	-0.705	-0.705	0.000	0.000	0.000	0.000
65	A	65	TRP	0	-0.008	0.002	22.777	-0.641	-0.641	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.002	-0.024	19.787	-0.314	-0.314	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.007	-0.008	18.426	-0.708	-0.708	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.969	0.998	17.850	11.903	11.903	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.892	0.957	18.717	12.900	12.900	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.062	-0.016	13.296	-0.366	-0.366	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.805	-0.909	14.055	-18.974	-18.974	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.923	-0.971	14.594	-15.102	-15.102	0.000	0.000	0.000	0.000
73	A	73	CYS	0	-0.101	-0.043	13.566	0.158	0.158	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.023	0.024	11.315	-0.539	-0.539	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.042	-0.019	9.394	-2.589	-2.589	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.800	-0.903	6.439	-41.705	-41.705	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.048	-0.033	6.914	1.587	1.587	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.019	-0.001	11.152	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.004	0.012	12.435	0.471	0.471	0.000	0.000	0.000	0.000
80	A	80	MET	0	0.023	0.004	15.471	0.561	0.561	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.004	0.013	18.256	0.144	0.144	0.000	0.000	0.000	0.000
82	A	82	CYS	0	-0.041	-0.018	20.350	0.898	0.898	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.031	0.017	23.734	-0.611	-0.611	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.047	0.014	25.859	-0.115	-0.115	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.014	-0.003	23.895	0.237	0.237	0.000	0.000	0.000	0.000
86	A	86	HIS	0	-0.028	-0.017	20.909	-0.798	-0.798	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.012	0.015	24.996	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.017	-0.002	26.705	0.235	0.235	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.004	0.005	21.497	-0.242	-0.242	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.827	-0.919	23.252	-13.818	-13.818	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.899	-0.936	25.410	-10.745	-10.745	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.026	-0.020	20.746	-0.058	-0.058	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.780	0.876	18.707	15.034	15.034	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.931	0.976	21.650	11.027	11.027	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.032	-0.004	23.647	0.277	0.277	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.050	-0.028	17.301	0.314	0.314	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.909	0.950	17.404	15.818	15.818	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.018	0.014	12.891	-0.538	-0.538	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.012	-0.012	12.366	1.268	1.268	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.018	0.020	14.509	-0.612	-0.612	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.008	0.007	11.464	0.690	0.690	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.026	0.008	15.968	0.514	0.514	0.000	0.000	0.000	0.000
103	A	103	MET	0	0.020	0.011	18.961	-0.174	-0.174	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.020	0.006	19.828	0.176	0.176	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.848	-0.936	20.788	-13.803	-13.803	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.829	-0.905	16.261	-18.099	-18.099	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.010	-0.021	19.572	0.167	0.167	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.018	0.002	22.481	0.365	0.365	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.828	0.899	17.642	17.474	17.474	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.926	0.977	19.593	15.762	15.762	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.027	-0.001	22.474	0.297	0.297	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.952	0.987	25.746	11.764	11.764	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.993	-1.007	20.060	-15.392	-15.392	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.068	-0.031	24.102	0.065	0.065	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.006	0.005	26.930	0.362	0.362	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.004	0.004	27.619	0.297	0.297	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.825	0.901	31.703	9.400	9.400	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.832	0.910	34.387	8.149	8.149	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.011	0.000	31.000	-0.100	-0.100	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.039	0.020	33.094	0.127	0.127	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.071	-0.028	29.694	-0.299	-0.299	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.028	0.011	31.538	0.315	0.315	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.013	-0.009	30.235	-0.377	-0.377	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.052	0.015	30.938	0.300	0.300	0.000	0.000	0.000	0.000
125	A	125	THR	0	0.063	0.012	33.189	-0.150	-0.150	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.013	0.015	34.023	0.056	0.056	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.043	-0.029	29.422	-0.304	-0.304	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.063	0.047	31.663	-0.119	-0.119	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.004	-0.002	34.501	0.040	0.040	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.083	-0.054	31.157	-0.114	-0.114	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.050	0.038	32.511	-0.159	-0.159	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.041	-0.021	27.549	-0.149	-0.149	0.000	0.000	0.000	0.000
133	A	133	TYR	0	0.005	-0.023	25.436	-0.425	-0.425	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.797	-0.908	29.439	-9.692	-9.692	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.888	0.954	27.913	11.232	11.232	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.799	-0.886	25.343	-12.259	-12.259	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.051	-0.004	26.365	-0.275	-0.275	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.006	-0.002	29.289	0.193	0.193	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.755	0.873	25.205	12.466	12.466	0.000	0.000	0.000	0.000
140	A	140	TYR	0	-0.055	-0.029	22.881	-0.235	-0.235	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.006	0.010	28.493	0.043	0.043	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.056	-0.035	29.426	0.185	0.185	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.841	-0.903	32.340	-8.176	-8.176	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.032	-0.014	30.492	-0.102	-0.102	0.000	0.000	0.000	0.000
145	A	145	MET	0	0.004	0.015	34.529	0.292	0.292	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.001	-0.004	35.633	-0.233	-0.233	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.014	-0.005	36.779	0.189	0.189	0.000	0.000	0.000	0.000
148	A	148	THR	0	0.000	-0.017	40.051	0.029	0.029	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.901	-0.968	42.519	-6.960	-6.960	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.855	-0.923	43.562	-6.652	-6.652	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.713	-0.799	41.761	-7.290	-7.290	0.000	0.000	0.000	0.000
152	A	152	GLN	0	0.013	-0.006	35.676	-0.183	-0.183	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.843	0.912	39.468	6.588	6.588	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.782	-0.881	41.299	-7.105	-7.105	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.016	0.005	35.084	-0.136	-0.136	0.000	0.000	0.000	0.000
156	A	156	MET	0	-0.044	-0.008	35.951	-0.329	-0.329	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.881	0.944	37.358	6.980	6.980	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.049	0.020	37.266	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.024	-0.022	31.832	-0.176	-0.176	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.054	-0.043	32.434	-0.279	-0.279	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.877	-0.949	36.165	-7.238	-7.238	0.000	0.000	0.000	0.000
162	A	162	GLY	0	-0.016	-0.004	37.142	0.141	0.141	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.046	-0.029	30.458	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.855	0.938	29.792	9.790	9.790	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.008	0.026	33.279	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.003	0.007	34.123	0.160	0.160	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.003	0.006	35.160	0.037	0.037	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.044	-0.002	31.935	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.934	0.974	35.567	7.172	7.172	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.018	0.016	38.934	0.032	0.032	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.048	0.014	35.672	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.751	0.829	34.219	8.398	8.398	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.852	-0.917	36.632	-7.140	-7.140	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.012	0.014	39.044	0.006	0.006	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.012	0.004	33.060	-0.033	-0.033	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.020	0.001	35.736	-0.093	-0.093	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.811	0.911	37.366	7.086	7.086	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.006	-0.022	38.069	0.094	0.094	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.001	-0.002	35.166	-0.043	-0.043	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.945	0.982	36.889	7.720	7.720	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.020	0.023	39.671	0.046	0.046	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.018	-0.014	35.911	0.040	0.040	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.802	-0.913	36.553	-8.384	-8.384	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-1.001	-1.000	39.089	-7.033	-7.033	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.781	0.855	41.295	7.416	7.416	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.001	0.012	40.474	0.014	0.014	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.056	-0.029	35.290	-0.156	-0.156	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.798	-0.906	34.178	-9.067	-9.067	0.000	0.000	0.000	0.000
189	A	189	CYS	0	-0.039	-0.005	29.814	-0.297	-0.297	0.000	0.000	0.000	0.000
190	A	190	ILE	0	0.022	0.013	31.047	0.201	0.201	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.010	0.000	26.700	-0.437	-0.437	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.048	0.013	26.497	0.350	0.350	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.024	0.013	26.315	-0.429	-0.429	0.000	0.000	0.000	0.000
194	A	194	CYS	0	-0.084	-0.037	26.947	0.134	0.134	0.000	0.000	0.000	0.000
195	A	195	THR	0	0.059	0.034	22.932	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.894	-0.969	25.732	-10.498	-10.498	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.023	0.012	29.019	0.256	0.256	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.041	-0.014	24.684	0.334	0.334	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.061	-0.006	26.625	-0.055	-0.055	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.043	-0.022	28.172	0.147	0.147	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.019	0.007	30.417	0.317	0.317	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.837	0.905	27.010	9.954	9.954	0.000	0.000	0.000	0.000
203	A	203	GLN	0	0.041	0.003	27.105	-0.109	-0.109	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.883	-0.934	29.790	-9.399	-9.399	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.827	-0.868	32.856	-8.486	-8.486	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.090	-0.043	31.724	0.258	0.258	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.917	0.955	34.853	7.535	7.535	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.030	0.008	33.056	-0.063	-0.063	0.000	0.000	0.000	0.000
209	A	209	PRO	0	-0.017	-0.009	28.358	-0.123	-0.123	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.019	-0.002	27.192	0.141	0.141	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.000	-0.004	23.718	-0.508	-0.508	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.739	-0.836	22.286	-12.772	-12.772	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.029	0.001	21.480	-0.687	-0.687	0.000	0.000	0.000	0.000
214	A	214	MET	0	-0.034	-0.003	18.482	-0.765	-0.765	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.804	-0.894	17.388	-15.981	-15.981	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.012	0.018	16.496	-1.072	-1.072	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.016	-0.014	15.083	-1.061	-1.061	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.008	0.009	13.097	-1.576	-1.576	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.864	-0.923	11.704	-19.118	-19.118	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.045	-0.021	11.696	-1.995	-1.995	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.010	-0.005	10.098	-2.374	-2.374	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.034	0.010	7.153	-4.047	-4.047	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.946	0.980	6.642	18.761	18.761	0.000	0.000	0.000	0.000
224	A	224	VAL	0	-0.013	-0.011	6.662	-4.559	-4.559	0.000	0.000	0.000	0.000

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