FMO DATABASE

FMODB ID: 3M1YL

Calculation Name: 4XBS-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 4XBS

Chain ID: A

ChEMBL ID:

UniProt ID: U2PI02

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	217
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2453517.925084
FMO2-HF: Nuclear repulsion	2372292.362081
FMO2-HF: Total energy	-81225.563003
FMO2-MP2: Total energy	-81460.61434

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:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
-150.337	-143.624	12.77	-7.041	-12.444	-0.059

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.847 / q_NPA : 0.921

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	5	THR	0	0.032	-0.006	3.080	-4.147	-1.969	0.118	-1.100	-1.196	-0.005
5	A	7	GLN	0	0.023	0.008	2.119	-19.180	-18.920	8.950	-4.209	-5.001	-0.040
6	A	8	LEU	0	0.001	0.010	2.333	-1.010	0.499	1.557	-0.668	-2.398	-0.004
7	A	9	ALA	0	0.057	0.029	3.774	3.724	3.900	0.014	0.004	-0.194	0.000
9	A	11	TYR	0	0.004	0.011	2.783	0.599	1.772	0.180	-0.431	-0.921	-0.004
193	A	195	ARG	1	0.983	0.980	3.618	51.003	51.410	0.000	-0.114	-0.294	0.000
197	A	199	LEU	0	-0.027	-0.015	2.524	-3.955	-3.605	1.575	-0.352	-1.574	-0.004
198	A	200	ALA	0	0.050	0.029	5.393	0.674	0.718	-0.001	0.000	-0.043	0.000
200	A	202	ILE	0	-0.009	-0.004	2.734	0.190	0.806	0.377	-0.171	-0.823	-0.002
4	A	6	GLU	-1	-0.769	-0.858	5.784	-37.029	-37.029	0.000	0.000	0.000	0.000
8	A	10	LYS	1	0.820	0.908	6.968	23.161	23.161	0.000	0.000	0.000	0.000
10	A	12	ILE	0	-0.046	-0.023	6.538	2.346	2.346	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.697	-0.803	9.186	-16.950	-16.950	0.000	0.000	0.000	0.000
12	A	14	HIS	0	-0.016	-0.007	12.910	-0.368	-0.368	0.000	0.000	0.000	0.000
13	A	15	THR	0	-0.041	-0.036	14.439	1.023	1.023	0.000	0.000	0.000	0.000
14	A	16	ASN	0	-0.043	-0.032	17.273	0.237	0.237	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.015	0.010	20.278	0.281	0.281	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.936	0.981	23.185	11.995	11.995	0.000	0.000	0.000	0.000
17	A	19	ALA	0	0.009	-0.001	26.001	0.061	0.061	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.916	-0.959	28.973	-9.700	-9.700	0.000	0.000	0.000	0.000
19	A	21	ALA	0	-0.044	-0.006	26.056	0.003	0.003	0.000	0.000	0.000	0.000
20	A	22	THR	0	-0.022	-0.049	27.980	0.240	0.240	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.898	-0.961	28.049	-9.486	-9.486	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.001	0.002	27.875	-0.309	-0.309	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.792	-0.859	25.107	-11.030	-11.030	0.000	0.000	0.000	0.000
24	A	26	ILE	0	0.018	0.020	23.557	-0.729	-0.729	0.000	0.000	0.000	0.000
25	A	27	LYS	1	0.868	0.942	23.183	10.938	10.938	0.000	0.000	0.000	0.000
26	A	28	GLN	0	-0.026	-0.015	20.977	0.075	0.075	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.023	-0.031	18.644	-0.670	-0.670	0.000	0.000	0.000	0.000
28	A	30	CYS	0	-0.010	-0.007	18.529	-0.776	-0.776	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.862	-0.935	19.580	-12.775	-12.775	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.853	-0.926	16.473	-15.893	-15.893	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.018	0.003	14.814	-1.122	-1.122	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.830	0.933	14.860	12.077	12.077	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.893	0.959	15.303	16.716	16.716	0.000	0.000	0.000	0.000
34	A	36	PHE	0	-0.027	-0.025	10.780	-0.504	-0.504	0.000	0.000	0.000	0.000
35	A	37	ASN	0	0.004	0.008	10.729	-1.210	-1.210	0.000	0.000	0.000	0.000
36	A	38	THR	0	0.009	0.000	10.569	-1.148	-1.148	0.000	0.000	0.000	0.000
37	A	39	ALA	0	-0.018	0.011	10.061	0.857	0.857	0.000	0.000	0.000	0.000
38	A	40	SER	0	0.001	-0.018	11.862	1.264	1.264	0.000	0.000	0.000	0.000
39	A	41	VAL	0	-0.005	0.001	14.714	-0.741	-0.741	0.000	0.000	0.000	0.000
40	A	42	CYS	0	-0.043	-0.017	16.957	0.528	0.528	0.000	0.000	0.000	0.000
41	A	43	VAL	0	0.010	-0.001	18.776	0.018	0.018	0.000	0.000	0.000	0.000
42	A	44	ASN	0	0.015	-0.015	22.447	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.005	-0.038	25.777	0.047	0.047	0.000	0.000	0.000	0.000
44	A	46	TYR	0	-0.008	0.004	27.796	0.090	0.090	0.000	0.000	0.000	0.000
45	A	47	TRP	0	0.039	0.013	26.225	0.146	0.146	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.007	0.011	23.681	-0.220	-0.220	0.000	0.000	0.000	0.000
47	A	49	PRO	0	0.020	0.016	26.541	-0.239	-0.239	0.000	0.000	0.000	0.000
48	A	50	PHE	0	0.023	0.018	27.150	-0.123	-0.123	0.000	0.000	0.000	0.000
49	A	51	VAL	0	0.035	0.000	21.579	-0.216	-0.216	0.000	0.000	0.000	0.000
50	A	52	THR	0	-0.020	-0.019	23.785	-0.461	-0.461	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.936	-0.953	25.506	-9.859	-9.859	0.000	0.000	0.000	0.000
52	A	54	GLN	0	-0.036	-0.037	24.348	-0.496	-0.496	0.000	0.000	0.000	0.000
53	A	55	LEU	0	0.016	0.014	19.109	-0.393	-0.393	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.901	0.972	22.269	10.527	10.527	0.000	0.000	0.000	0.000
55	A	57	GLY	0	-0.027	-0.014	23.956	0.117	0.117	0.000	0.000	0.000	0.000
56	A	58	THR	0	-0.073	-0.049	18.739	-0.528	-0.528	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.901	-0.949	15.234	-16.160	-16.160	0.000	0.000	0.000	0.000
58	A	60	VAL	0	-0.069	-0.021	15.055	-0.796	-0.796	0.000	0.000	0.000	0.000
59	A	61	ASN	0	0.048	0.019	16.273	1.118	1.118	0.000	0.000	0.000	0.000
60	A	62	PRO	0	0.034	0.019	18.068	-0.409	-0.409	0.000	0.000	0.000	0.000
61	A	63	ILE	0	-0.071	-0.020	16.366	0.132	0.132	0.000	0.000	0.000	0.000
62	A	64	ALA	0	0.049	0.021	20.418	0.070	0.070	0.000	0.000	0.000	0.000
63	A	65	VAL	0	-0.051	-0.012	21.369	-0.247	-0.247	0.000	0.000	0.000	0.000
64	A	66	VAL	0	0.008	0.001	23.527	0.343	0.343	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.018	-0.010	26.794	-0.123	-0.123	0.000	0.000	0.000	0.000
66	A	68	PHE	0	-0.030	0.008	22.379	-0.089	-0.089	0.000	0.000	0.000	0.000
67	A	69	PRO	0	-0.008	-0.015	25.968	0.249	0.249	0.000	0.000	0.000	0.000
68	A	70	LEU	0	0.034	-0.013	27.120	-0.100	-0.100	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.051	0.040	29.332	0.113	0.113	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.059	-0.040	29.901	0.115	0.115	0.000	0.000	0.000	0.000
71	A	73	MET	0	-0.044	0.011	31.910	0.226	0.226	0.000	0.000	0.000	0.000
72	A	74	ALA	0	0.044	0.019	34.200	-0.065	-0.065	0.000	0.000	0.000	0.000
73	A	75	THR	0	0.028	-0.014	33.072	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.917	-0.953	34.200	-7.322	-7.322	0.000	0.000	0.000	0.000
75	A	77	SER	0	-0.026	-0.015	35.400	-0.028	-0.028	0.000	0.000	0.000	0.000
76	A	78	LYS	1	0.825	0.890	29.568	9.100	9.100	0.000	0.000	0.000	0.000
77	A	79	ILE	0	0.015	0.021	30.754	-0.247	-0.247	0.000	0.000	0.000	0.000
78	A	80	PHE	0	-0.002	0.022	32.432	-0.109	-0.109	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.802	-0.871	29.333	-9.590	-9.590	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.014	0.002	27.876	-0.198	-0.198	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.043	-0.049	28.640	-0.116	-0.116	0.000	0.000	0.000	0.000
82	A	84	THR	0	-0.004	-0.010	31.174	0.022	0.022	0.000	0.000	0.000	0.000
83	A	85	ALA	0	-0.003	-0.007	26.553	-0.085	-0.085	0.000	0.000	0.000	0.000
84	A	86	ILE	0	-0.013	-0.005	25.694	-0.181	-0.181	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.836	-0.894	27.698	-8.951	-8.951	0.000	0.000	0.000	0.000
86	A	88	GLN	0	-0.070	-0.038	29.675	0.014	0.014	0.000	0.000	0.000	0.000
87	A	89	GLY	0	-0.011	-0.013	26.631	-0.077	-0.077	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.053	-0.017	23.329	-0.452	-0.452	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.805	-0.903	20.100	-11.672	-11.672	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.781	-0.857	16.254	-16.199	-16.199	0.000	0.000	0.000	0.000
91	A	93	ILE	0	0.001	0.004	20.713	0.227	0.227	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.713	-0.836	17.848	-14.876	-14.876	0.000	0.000	0.000	0.000
93	A	95	MET	0	0.021	0.027	21.100	0.276	0.276	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.054	-0.009	23.473	-0.403	-0.403	0.000	0.000	0.000	0.000
95	A	97	LEU	0	0.029	0.031	25.619	0.382	0.382	0.000	0.000	0.000	0.000
96	A	98	ASN	0	0.033	0.019	27.400	0.110	0.110	0.000	0.000	0.000	0.000
97	A	99	VAL	0	0.032	0.002	27.799	0.130	0.130	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.000	0.005	30.539	0.106	0.106	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.790	-0.892	34.347	-7.429	-7.429	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.028	-0.007	29.313	0.091	0.091	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.810	0.883	30.900	9.204	9.204	0.000	0.000	0.000	0.000
102	A	104	GLY	0	-0.032	-0.002	34.092	0.165	0.165	0.000	0.000	0.000	0.000
103	A	105	GLY	0	0.001	0.008	35.732	0.193	0.193	0.000	0.000	0.000	0.000
104	A	106	ASN	0	-0.060	-0.035	36.674	0.179	0.179	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.773	-0.894	33.950	-8.669	-8.669	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.942	-0.976	34.132	-7.528	-7.528	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.842	0.918	36.227	7.278	7.278	0.000	0.000	0.000	0.000
108	A	110	VAL	0	-0.018	0.002	30.287	-0.105	-0.105	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.018	-0.006	31.224	-0.217	-0.217	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.024	0.007	32.051	-0.147	-0.147	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.825	-0.888	30.812	-9.093	-9.093	0.000	0.000	0.000	0.000
112	A	114	ILE	0	-0.004	-0.011	26.488	-0.142	-0.142	0.000	0.000	0.000	0.000
113	A	115	GLN	0	0.003	0.005	28.956	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.039	0.022	31.064	0.001	0.001	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.032	-0.030	27.481	0.027	0.027	0.000	0.000	0.000	0.000
116	A	118	ALA	0	-0.002	-0.001	27.039	-0.146	-0.146	0.000	0.000	0.000	0.000
117	A	119	ASP	-1	-0.893	-0.945	28.046	-8.928	-8.928	0.000	0.000	0.000	0.000
118	A	120	ALA	0	-0.039	-0.021	30.973	0.004	0.004	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.032	-0.016	24.449	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	122	HIS	1	0.803	0.888	23.705	10.873	10.873	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.013	0.001	27.903	0.012	0.012	0.000	0.000	0.000	0.000
122	A	124	LYS	1	0.747	0.865	28.701	9.068	9.068	0.000	0.000	0.000	0.000
123	A	125	GLY	0	-0.023	-0.005	26.757	-0.176	-0.176	0.000	0.000	0.000	0.000
124	A	126	LYS	1	0.782	0.898	23.298	10.936	10.936	0.000	0.000	0.000	0.000
125	A	127	ILE	0	-0.013	-0.001	17.101	0.162	0.162	0.000	0.000	0.000	0.000
126	A	128	LEU	0	-0.016	-0.021	21.719	0.080	0.080	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.754	0.862	14.926	15.222	15.222	0.000	0.000	0.000	0.000
128	A	130	VAL	0	0.029	0.006	19.967	0.373	0.373	0.000	0.000	0.000	0.000
129	A	131	ILE	0	-0.043	-0.030	20.227	-0.503	-0.503	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.032	-0.006	21.097	0.580	0.580	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.759	-0.847	22.375	-11.246	-11.246	0.000	0.000	0.000	0.000
132	A	134	ASN	0	0.044	-0.020	19.431	0.661	0.661	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.083	-0.019	23.128	0.192	0.192	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.030	-0.013	24.983	0.357	0.357	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.063	-0.013	24.826	0.393	0.393	0.000	0.000	0.000	0.000
136	A	138	THR	0	-0.030	-0.041	26.828	-0.234	-0.234	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.865	0.890	22.637	11.798	11.798	0.000	0.000	0.000	0.000
138	A	140	ASP	-1	-0.837	-0.913	26.016	-9.815	-9.815	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.764	-0.854	28.449	-9.290	-9.290	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.016	0.005	21.632	-0.078	-0.078	0.000	0.000	0.000	0.000
141	A	143	VAL	0	0.052	0.033	24.106	-0.191	-0.191	0.000	0.000	0.000	0.000
142	A	144	ARG	1	0.817	0.887	25.275	8.968	8.968	0.000	0.000	0.000	0.000
143	A	145	ALA	0	0.052	0.014	25.379	0.108	0.108	0.000	0.000	0.000	0.000
144	A	146	CYS	0	-0.058	-0.002	21.707	-0.301	-0.301	0.000	0.000	0.000	0.000
145	A	147	GLN	0	0.046	0.021	23.822	0.326	0.326	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.063	-0.028	26.819	0.179	0.179	0.000	0.000	0.000	0.000
147	A	149	SER	0	0.022	-0.011	23.614	0.133	0.133	0.000	0.000	0.000	0.000
148	A	150	GLU	-1	-0.824	-0.875	23.940	-11.608	-11.608	0.000	0.000	0.000	0.000
149	A	151	LYS	1	0.875	0.943	25.329	8.829	8.829	0.000	0.000	0.000	0.000
150	A	152	ALA	0	-0.012	-0.012	27.626	0.309	0.309	0.000	0.000	0.000	0.000
151	A	153	GLY	0	0.010	0.019	26.446	0.146	0.146	0.000	0.000	0.000	0.000
152	A	154	ALA	0	-0.021	-0.009	22.898	-0.093	-0.093	0.000	0.000	0.000	0.000
153	A	155	ASP	-1	-0.756	-0.877	19.504	-12.437	-12.437	0.000	0.000	0.000	0.000
154	A	156	PHE	0	-0.028	-0.015	12.708	-0.941	-0.941	0.000	0.000	0.000	0.000
155	A	157	VAL	0	0.020	0.031	17.599	0.697	0.697	0.000	0.000	0.000	0.000
156	A	158	LYS	1	0.851	0.912	16.439	13.157	13.157	0.000	0.000	0.000	0.000
157	A	159	THR	0	0.029	0.018	15.793	0.364	0.364	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.017	-0.011	18.217	0.567	0.567	0.000	0.000	0.000	0.000
159	A	161	THR	0	-0.045	-0.057	19.204	-0.568	-0.568	0.000	0.000	0.000	0.000
160	A	162	GLY	0	-0.027	-0.018	20.728	-0.307	-0.307	0.000	0.000	0.000	0.000
161	A	163	PHE	0	-0.046	-0.025	21.246	0.126	0.126	0.000	0.000	0.000	0.000
162	A	164	SER	0	0.014	0.030	24.534	0.478	0.478	0.000	0.000	0.000	0.000
163	A	165	THR	0	0.004	-0.012	24.920	-0.390	-0.390	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.035	-0.026	21.657	-0.170	-0.170	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.015	0.015	18.376	0.178	0.178	0.000	0.000	0.000	0.000
166	A	168	ALA	0	-0.017	0.002	14.493	0.395	0.395	0.000	0.000	0.000	0.000
167	A	169	LYS	1	0.913	0.944	16.473	12.678	12.678	0.000	0.000	0.000	0.000
168	A	170	VAL	0	0.061	0.033	12.416	0.175	0.175	0.000	0.000	0.000	0.000
169	A	171	GLU	-1	-0.809	-0.908	14.695	-15.228	-15.228	0.000	0.000	0.000	0.000
170	A	172	ASP	-1	-0.834	-0.893	17.764	-12.572	-12.572	0.000	0.000	0.000	0.000
171	A	173	VAL	0	-0.013	-0.019	11.826	0.360	0.360	0.000	0.000	0.000	0.000
172	A	174	LYS	1	0.896	0.962	15.077	15.185	15.185	0.000	0.000	0.000	0.000
173	A	175	LEU	0	0.007	0.014	15.917	0.306	0.306	0.000	0.000	0.000	0.000
174	A	176	MET	0	-0.013	0.009	17.227	0.405	0.405	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.777	0.877	12.179	18.579	18.579	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.943	-0.986	16.670	-13.988	-13.988	0.000	0.000	0.000	0.000
177	A	179	THR	0	-0.083	-0.034	19.503	0.715	0.715	0.000	0.000	0.000	0.000
178	A	180	VAL	0	-0.001	-0.004	17.961	0.438	0.438	0.000	0.000	0.000	0.000
179	A	181	GLY	0	-0.012	0.009	18.792	0.169	0.169	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.936	-0.981	16.302	-15.230	-15.230	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.768	0.860	17.298	12.123	12.123	0.000	0.000	0.000	0.000
182	A	184	LEU	0	0.004	0.019	18.558	0.371	0.371	0.000	0.000	0.000	0.000
183	A	185	GLY	0	0.007	0.002	14.416	-0.846	-0.846	0.000	0.000	0.000	0.000
184	A	186	VAL	0	-0.008	-0.010	13.174	0.871	0.871	0.000	0.000	0.000	0.000
185	A	187	LYS	1	0.730	0.839	12.010	15.066	15.066	0.000	0.000	0.000	0.000
186	A	188	ALA	0	0.044	0.033	10.991	1.093	1.093	0.000	0.000	0.000	0.000
187	A	189	SER	0	-0.006	-0.023	12.349	-0.790	-0.790	0.000	0.000	0.000	0.000
188	A	190	GLY	0	0.018	0.019	14.904	0.796	0.796	0.000	0.000	0.000	0.000
189	A	191	GLY	0	-0.010	-0.022	16.043	-0.284	-0.284	0.000	0.000	0.000	0.000
190	A	192	ILE	0	-0.015	0.012	9.878	-0.254	-0.254	0.000	0.000	0.000	0.000
191	A	193	HIS	0	-0.028	-0.029	13.069	0.776	0.776	0.000	0.000	0.000	0.000
192	A	194	SER	0	-0.033	-0.029	11.389	-0.526	-0.526	0.000	0.000	0.000	0.000
194	A	196	GLU	-1	-0.871	-0.947	6.546	-35.836	-35.836	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.835	-0.891	8.849	-19.017	-19.017	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.008	-0.012	6.206	0.177	0.177	0.000	0.000	0.000	0.000
199	A	201	MET	0	-0.027	-0.017	8.584	2.081	2.081	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.928	-0.957	6.300	-34.763	-34.763	0.000	0.000	0.000	0.000
202	A	204	ALA	0	-0.087	-0.035	7.945	2.004	2.004	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.027	0.014	9.521	1.774	1.774	0.000	0.000	0.000	0.000
204	A	206	ALA	0	-0.034	-0.013	8.697	1.262	1.262	0.000	0.000	0.000	0.000
205	A	207	SER	0	0.005	-0.005	7.978	-1.765	-1.765	0.000	0.000	0.000	0.000
206	A	208	ARG	1	0.739	0.822	8.861	18.465	18.465	0.000	0.000	0.000	0.000
207	A	209	MET	0	0.005	0.008	5.517	0.632	0.632	0.000	0.000	0.000	0.000
208	A	210	GLY	0	-0.008	-0.022	10.210	0.528	0.528	0.000	0.000	0.000	0.000
209	A	211	VAL	0	-0.032	-0.010	9.775	0.341	0.341	0.000	0.000	0.000	0.000
210	A	212	SER	0	0.063	0.037	13.170	0.095	0.095	0.000	0.000	0.000	0.000
211	A	213	ALA	0	0.000	-0.002	13.869	0.320	0.320	0.000	0.000	0.000	0.000
212	A	214	THR	0	0.021	-0.015	10.766	-1.023	-1.023	0.000	0.000	0.000	0.000
213	A	215	VAL	0	0.011	0.010	11.449	-1.497	-1.497	0.000	0.000	0.000	0.000
214	A	216	ALA	0	-0.011	0.003	13.162	-0.728	-0.728	0.000	0.000	0.000	0.000
215	A	217	ILE	0	-0.037	-0.003	7.626	-0.850	-0.850	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.094	-0.050	6.850	-3.727	-3.727	0.000	0.000	0.000	0.000
217	A	219	THR	-1	-0.958	-0.974	9.657	-23.120	-23.120	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)