FMO DATABASE

FMODB ID: JKNK9

Calculation Name: 1B0A-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1B0A

Chain ID: A

ChEMBL ID:

UniProt ID: P24186

Base Structure: X-ray

Registration Date: 2025-10-11

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	287
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3760872.529051
FMO2-HF: Nuclear repulsion	3652820.269406
FMO2-HF: Total energy	-108052.259645
FMO2-MP2: Total energy	-108368.602868

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:ALA)

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

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.
-145.191	-139.687	6.606	-6.518	-5.59	-0.068

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.801 / q_NPA : 0.892

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	LYS	1	0.919	0.964	3.815	34.939	36.056	-0.019	-0.435	-0.663	0.000
249	A	250	ALA	0	-0.006	0.005	4.744	-5.313	-5.273	-0.001	-0.015	-0.023	0.000
250	A	251	LYS	1	0.763	0.865	2.704	7.206	10.241	0.953	-2.119	-1.868	-0.022
251	A	252	ARG	1	0.862	0.930	2.084	-2.502	-1.885	5.656	-3.498	-2.775	-0.043
252	A	253	ALA	0	0.012	0.023	4.254	1.358	1.485	-0.001	-0.034	-0.092	0.000
253	A	254	SER	0	-0.032	-0.034	3.230	-18.279	-17.711	0.018	-0.417	-0.169	-0.003
4	A	5	ILE	0	-0.002	-0.010	6.851	2.071	2.071	0.000	0.000	0.000	0.000
5	A	6	ILE	0	0.012	0.009	9.441	1.673	1.673	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.816	-0.902	12.778	-17.319	-17.319	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.060	0.017	15.232	1.055	1.055	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.914	0.960	18.092	15.400	15.400	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.061	-0.055	17.825	1.306	1.306	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.004	0.002	18.064	0.762	0.762	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.049	0.005	20.909	0.720	0.720	0.000	0.000	0.000	0.000
12	A	13	GLN	0	-0.095	-0.044	23.180	0.983	0.983	0.000	0.000	0.000	0.000
13	A	14	GLN	0	0.008	0.013	20.139	0.535	0.535	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.064	0.039	24.748	0.458	0.458	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.853	0.918	25.318	12.099	12.099	0.000	0.000	0.000	0.000
16	A	17	SER	0	0.016	0.010	28.174	0.557	0.557	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.790	-0.868	26.511	-11.688	-11.688	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.012	0.014	30.827	0.337	0.337	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.043	0.023	33.007	0.323	0.323	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.022	-0.010	30.766	0.410	0.410	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.899	0.941	32.166	10.009	10.009	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.003	0.017	37.407	0.274	0.274	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.032	-0.027	36.475	0.046	0.046	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.015	-0.007	39.665	0.218	0.218	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.798	0.882	41.410	7.548	7.548	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.015	0.014	42.554	0.191	0.191	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.066	-0.036	44.123	0.184	0.184	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.029	-0.005	45.788	0.141	0.141	0.000	0.000	0.000	0.000
29	A	30	GLY	0	-0.033	-0.012	47.539	0.132	0.132	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.022	0.003	45.590	0.090	0.090	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.785	0.854	44.698	7.009	7.009	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.037	0.022	42.330	-0.137	-0.137	0.000	0.000	0.000	0.000
33	A	34	PRO	0	0.030	0.007	39.235	0.140	0.140	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.012	0.021	41.989	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.050	-0.019	36.666	-0.060	-0.060	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.018	0.011	41.035	0.082	0.082	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.038	-0.013	38.365	-0.189	-0.189	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.032	0.021	41.019	0.143	0.143	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.018	-0.009	39.495	-0.254	-0.254	0.000	0.000	0.000	0.000
40	A	41	VAL	0	0.016	0.009	42.330	0.179	0.179	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.040	0.023	43.294	-0.122	-0.122	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.070	-0.032	42.585	-0.053	-0.053	0.000	0.000	0.000	0.000
43	A	44	ASN	0	0.050	0.027	37.078	-0.203	-0.203	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.062	0.022	36.516	-0.115	-0.115	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.003	-0.002	32.766	-0.193	-0.193	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.029	0.006	33.973	-0.256	-0.256	0.000	0.000	0.000	0.000
47	A	48	GLN	0	0.060	0.033	36.308	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.024	-0.001	31.033	-0.072	-0.072	0.000	0.000	0.000	0.000
49	A	50	TYR	0	-0.049	-0.032	28.619	-0.188	-0.188	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.046	0.022	32.887	-0.117	-0.117	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.004	0.007	34.827	0.055	0.055	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.071	-0.035	29.122	-0.050	-0.050	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.927	0.965	32.256	9.690	9.690	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.814	0.864	33.747	7.844	7.844	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.969	0.993	30.510	10.142	10.142	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.019	-0.016	31.003	0.024	0.024	0.000	0.000	0.000	0.000
57	A	58	CYS	0	0.003	0.012	32.854	0.011	0.011	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.918	-0.955	36.143	-7.842	-7.842	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.947	-0.957	30.395	-10.461	-10.461	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.059	-0.029	32.798	-0.090	-0.090	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.007	0.006	35.452	0.114	0.114	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.005	-0.022	35.670	0.148	0.148	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.003	-0.013	40.214	0.087	0.087	0.000	0.000	0.000	0.000
64	A	65	SER	0	0.011	-0.005	40.203	-0.082	-0.082	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.805	0.898	42.359	6.861	6.861	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.003	-0.011	42.674	-0.129	-0.129	0.000	0.000	0.000	0.000
67	A	68	TYR	0	0.037	0.018	44.104	0.186	0.186	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.821	-0.875	43.144	-7.665	-7.665	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.018	0.008	45.830	0.183	0.183	0.000	0.000	0.000	0.000
70	A	71	PRO	0	0.024	0.012	47.125	-0.134	-0.134	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.904	-0.976	45.504	-7.012	-7.012	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.032	-0.016	48.398	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.065	-0.023	49.648	0.065	0.065	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.027	-0.040	50.982	-0.075	-0.075	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.815	-0.934	49.970	-6.453	-6.453	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.021	-0.008	51.809	-0.040	-0.040	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.774	-0.858	53.370	-5.938	-5.938	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.003	-0.002	46.047	-0.070	-0.070	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.050	-0.029	49.231	-0.105	-0.105	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.918	-0.943	51.153	-5.744	-5.744	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.017	0.000	47.844	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.009	-0.002	45.579	-0.063	-0.063	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.795	-0.850	48.745	-6.265	-6.265	0.000	0.000	0.000	0.000
84	A	85	THR	0	-0.032	-0.025	51.769	0.056	0.056	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.040	-0.025	45.814	-0.028	-0.028	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.014	-0.018	47.073	-0.240	-0.240	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.020	-0.011	49.012	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.765	-0.837	49.402	-6.421	-6.421	0.000	0.000	0.000	0.000
89	A	90	ASN	0	0.035	0.003	49.016	-0.205	-0.205	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.088	-0.059	47.614	-0.048	-0.048	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.087	-0.031	44.231	-0.152	-0.152	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.667	-0.797	41.632	-7.388	-7.388	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.026	0.004	39.775	-0.139	-0.139	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.022	-0.016	40.728	0.141	0.141	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.040	-0.007	35.635	-0.190	-0.190	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.027	0.013	39.239	0.136	0.136	0.000	0.000	0.000	0.000
97	A	98	GLN	0	-0.045	-0.036	34.054	-0.294	-0.294	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.002	0.024	35.989	0.168	0.168	0.000	0.000	0.000	0.000
99	A	100	PRO	0	-0.060	-0.048	36.174	-0.249	-0.249	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.054	0.029	38.704	0.063	0.063	0.000	0.000	0.000	0.000
101	A	102	PRO	0	0.022	0.005	42.350	-0.047	-0.047	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.010	-0.002	44.942	0.036	0.036	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.020	-0.013	46.238	0.127	0.127	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.007	0.011	46.770	0.147	0.147	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.859	-0.938	46.400	-7.089	-7.089	0.000	0.000	0.000	0.000
106	A	107	ASN	0	-0.032	-0.037	41.426	-0.217	-0.217	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.005	0.005	41.539	-0.126	-0.126	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.923	0.976	43.742	6.262	6.262	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.007	0.003	44.652	0.088	0.088	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.027	-0.016	38.977	-0.035	-0.035	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.946	-0.988	42.658	-7.498	-7.498	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.766	0.855	44.244	6.387	6.387	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.018	0.001	41.429	0.122	0.122	0.000	0.000	0.000	0.000
114	A	115	HIS	0	0.038	0.024	44.299	-0.166	-0.166	0.000	0.000	0.000	0.000
115	A	116	PRO	0	0.010	-0.008	41.487	-0.158	-0.158	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.772	-0.871	40.518	-7.763	-7.763	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.842	0.930	41.580	6.899	6.899	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.803	-0.883	37.900	-8.791	-8.791	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.014	0.012	35.939	-0.211	-0.211	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.913	-0.971	32.923	-10.205	-10.205	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.046	0.024	32.639	-0.402	-0.402	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.060	-0.048	32.642	-0.147	-0.147	0.000	0.000	0.000	0.000
123	A	124	HIS	0	0.024	0.022	36.287	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	125	PRO	0	0.015	0.002	38.396	-0.206	-0.206	0.000	0.000	0.000	0.000
125	A	126	TYR	0	-0.005	0.003	39.671	-0.029	-0.029	0.000	0.000	0.000	0.000
126	A	127	ASN	0	-0.006	-0.028	36.357	0.012	0.012	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.003	-0.005	33.936	-0.259	-0.259	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.032	0.021	35.312	-0.188	-0.188	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.883	0.930	37.500	8.007	8.007	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.024	-0.003	29.751	-0.077	-0.077	0.000	0.000	0.000	0.000
131	A	132	CYS	0	-0.093	-0.056	33.232	-0.235	-0.235	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.069	-0.037	34.416	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.882	0.950	29.314	10.666	10.666	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.013	0.023	34.443	-0.044	-0.044	0.000	0.000	0.000	0.000
135	A	136	PRO	0	0.004	0.000	32.378	0.247	0.247	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.896	0.942	35.318	8.037	8.037	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.018	0.039	34.763	-0.334	-0.334	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.835	0.885	28.379	11.002	11.002	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.004	0.000	29.253	-0.150	-0.150	0.000	0.000	0.000	0.000
140	A	141	CYS	0	-0.007	0.025	28.336	-0.420	-0.420	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.028	-0.024	23.513	-0.258	-0.258	0.000	0.000	0.000	0.000
142	A	143	PRO	0	-0.004	-0.023	23.756	-0.599	-0.599	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.901	0.938	23.793	11.884	11.884	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.058	0.041	23.816	-0.292	-0.292	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.059	-0.044	18.465	-0.762	-0.762	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.004	-0.008	19.585	-0.840	-0.840	0.000	0.000	0.000	0.000
147	A	148	THR	0	0.013	0.004	21.239	-0.286	-0.286	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.065	-0.035	16.958	-0.469	-0.469	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.009	-0.007	15.548	-1.063	-1.063	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.763	-0.853	17.888	-13.587	-13.587	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.764	0.841	19.233	13.158	13.158	0.000	0.000	0.000	0.000
152	A	153	TYR	0	-0.045	-0.016	12.817	-0.356	-0.356	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.068	-0.025	15.278	-0.387	-0.387	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.046	-0.021	12.839	-0.919	-0.919	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.863	-0.930	16.357	-14.410	-14.410	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.001	-0.029	17.658	-0.921	-0.921	0.000	0.000	0.000	0.000
157	A	158	PHE	0	-0.010	0.005	19.846	0.409	0.409	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.016	-0.005	21.143	-0.336	-0.336	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.032	-0.002	15.741	-0.388	-0.388	0.000	0.000	0.000	0.000
160	A	161	ASN	0	-0.028	-0.018	17.833	1.510	1.510	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.027	0.018	17.252	-1.291	-1.291	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.012	-0.015	17.793	1.075	1.075	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.005	0.001	18.440	-0.735	-0.735	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.019	-0.012	17.670	0.799	0.799	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.058	0.011	21.567	-0.223	-0.223	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.068	-0.033	24.735	0.575	0.575	0.000	0.000	0.000	0.000
167	A	168	SER	0	0.052	0.027	26.903	0.457	0.457	0.000	0.000	0.000	0.000
168	A	169	ASN	0	0.034	-0.002	29.083	-0.262	-0.262	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.047	0.033	28.626	0.039	0.039	0.000	0.000	0.000	0.000
170	A	171	VAL	0	0.024	0.014	23.301	-0.222	-0.222	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.007	0.001	24.791	-0.120	-0.120	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.897	0.949	25.833	9.735	9.735	0.000	0.000	0.000	0.000
173	A	174	PRO	0	0.084	0.048	28.704	-0.058	-0.058	0.000	0.000	0.000	0.000
174	A	175	MET	0	0.004	0.021	21.760	-0.195	-0.195	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.061	-0.043	24.749	-0.170	-0.170	0.000	0.000	0.000	0.000
176	A	177	MET	0	0.020	0.006	26.105	0.070	0.070	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.789	-0.880	25.539	-11.433	-11.433	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.006	-0.010	20.278	-0.286	-0.286	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.012	0.007	24.136	-0.072	-0.072	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.055	-0.023	27.029	0.229	0.229	0.000	0.000	0.000	0.000
181	A	182	ALA	0	-0.007	-0.007	23.214	0.186	0.186	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.031	0.035	23.853	-0.421	-0.421	0.000	0.000	0.000	0.000
183	A	184	CYS	0	-0.053	-0.026	20.725	-0.385	-0.385	0.000	0.000	0.000	0.000
184	A	185	THR	0	0.003	0.005	22.241	0.962	0.962	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.027	-0.008	22.033	-0.739	-0.739	0.000	0.000	0.000	0.000
186	A	187	THR	0	-0.018	0.001	21.986	0.764	0.764	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.003	-0.007	22.824	-0.437	-0.437	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.014	-0.001	22.047	0.387	0.387	0.000	0.000	0.000	0.000
189	A	190	HIS	0	0.043	0.006	25.002	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.991	0.981	27.059	9.261	9.261	0.000	0.000	0.000	0.000
191	A	192	PHE	0	-0.015	-0.002	29.037	0.179	0.179	0.000	0.000	0.000	0.000
192	A	193	THR	0	-0.018	0.001	24.561	0.083	0.083	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.972	0.983	27.179	9.414	9.414	0.000	0.000	0.000	0.000
194	A	195	ASN	0	0.025	-0.002	23.258	-0.530	-0.530	0.000	0.000	0.000	0.000
195	A	196	LEU	0	0.048	0.023	20.405	-0.213	-0.213	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.891	0.943	16.191	17.772	17.772	0.000	0.000	0.000	0.000
197	A	198	HIS	0	0.050	0.034	18.289	-0.774	-0.774	0.000	0.000	0.000	0.000
198	A	199	HIS	0	-0.019	-0.005	19.725	-0.402	-0.402	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.022	-0.019	14.218	-0.387	-0.387	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.947	-0.969	14.770	-17.948	-17.948	0.000	0.000	0.000	0.000
201	A	202	ASN	0	-0.006	-0.021	14.945	-0.888	-0.888	0.000	0.000	0.000	0.000
202	A	203	ALA	0	-0.062	-0.008	14.586	0.020	0.020	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.795	-0.890	13.137	-21.799	-21.799	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.019	-0.003	12.582	-1.968	-1.968	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.002	-0.002	12.865	1.408	1.408	0.000	0.000	0.000	0.000
206	A	207	ILE	0	0.026	0.005	14.791	-0.582	-0.582	0.000	0.000	0.000	0.000
207	A	208	VAL	0	-0.028	-0.008	15.664	0.946	0.946	0.000	0.000	0.000	0.000
208	A	209	ALA	0	0.006	-0.005	18.485	-0.068	-0.068	0.000	0.000	0.000	0.000
209	A	210	VAL	0	-0.067	-0.043	21.177	0.749	0.749	0.000	0.000	0.000	0.000
210	A	211	GLY	0	-0.035	-0.003	22.816	0.597	0.597	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.912	0.939	22.438	12.512	12.512	0.000	0.000	0.000	0.000
212	A	213	PRO	0	0.001	0.006	20.316	-0.665	-0.665	0.000	0.000	0.000	0.000
213	A	214	GLY	0	-0.004	0.000	16.896	0.246	0.246	0.000	0.000	0.000	0.000
214	A	215	PHE	0	-0.038	-0.013	17.922	0.117	0.117	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.001	0.002	14.184	0.406	0.406	0.000	0.000	0.000	0.000
216	A	217	PRO	0	0.056	0.012	14.483	-1.402	-1.402	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.053	0.014	10.030	-0.257	-0.257	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.828	-0.910	9.928	-22.484	-22.484	0.000	0.000	0.000	0.000
219	A	220	TRP	0	-0.035	-0.035	12.202	0.398	0.398	0.000	0.000	0.000	0.000
220	A	221	ILE	0	-0.044	-0.005	7.906	1.068	1.068	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.870	0.950	9.816	20.737	20.737	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.873	-0.940	5.697	-48.414	-48.414	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.013	-0.001	6.035	2.855	2.855	0.000	0.000	0.000	0.000
224	A	225	ALA	0	-0.004	0.029	7.118	2.073	2.073	0.000	0.000	0.000	0.000
225	A	226	ILE	0	0.006	0.000	7.970	-4.707	-4.707	0.000	0.000	0.000	0.000
226	A	227	VAL	0	-0.003	-0.014	9.092	2.612	2.612	0.000	0.000	0.000	0.000
227	A	228	ILE	0	0.000	-0.005	11.253	-0.369	-0.369	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.787	-0.900	14.359	-18.340	-18.340	0.000	0.000	0.000	0.000
229	A	230	VAL	0	-0.013	-0.019	16.151	0.353	0.353	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.003	0.025	19.167	0.916	0.916	0.000	0.000	0.000	0.000
231	A	232	ILE	0	-0.045	-0.044	19.502	-0.628	-0.628	0.000	0.000	0.000	0.000
232	A	233	ASN	0	-0.055	-0.027	20.442	1.416	1.416	0.000	0.000	0.000	0.000
233	A	234	ARG	1	0.945	0.962	22.210	11.611	11.611	0.000	0.000	0.000	0.000
234	A	235	LEU	0	0.014	0.008	21.095	0.358	0.358	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.849	-0.932	25.343	-9.948	-9.948	0.000	0.000	0.000	0.000
236	A	237	ASN	0	-0.078	-0.032	22.653	0.134	0.134	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.028	0.012	25.601	-0.213	-0.213	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.903	0.958	19.150	14.770	14.770	0.000	0.000	0.000	0.000
239	A	240	VAL	0	-0.007	-0.007	20.271	0.467	0.467	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.004	0.001	17.401	-0.784	-0.784	0.000	0.000	0.000	0.000
241	A	242	GLY	0	0.063	0.037	16.392	0.835	0.835	0.000	0.000	0.000	0.000
242	A	243	ASP	-1	-0.743	-0.876	17.363	-14.334	-14.334	0.000	0.000	0.000	0.000
243	A	244	VAL	0	-0.055	-0.023	11.644	0.095	0.095	0.000	0.000	0.000	0.000
244	A	245	VAL	0	-0.031	-0.012	12.425	0.052	0.052	0.000	0.000	0.000	0.000
245	A	246	PHE	0	0.012	-0.003	8.330	-2.411	-2.411	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.854	-0.904	8.303	-30.109	-30.109	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.834	-0.924	7.094	-32.432	-32.432	0.000	0.000	0.000	0.000
248	A	249	ALA	0	0.008	0.001	6.744	-4.431	-4.431	0.000	0.000	0.000	0.000
254	A	255	TYR	0	-0.008	-0.008	5.621	-0.547	-0.547	0.000	0.000	0.000	0.000
255	A	256	ILE	0	0.013	0.011	6.902	1.160	1.160	0.000	0.000	0.000	0.000
256	A	257	THR	0	0.034	0.033	9.296	1.175	1.175	0.000	0.000	0.000	0.000
257	A	258	PRO	0	-0.021	0.002	12.054	-0.496	-0.496	0.000	0.000	0.000	0.000
258	A	259	VAL	0	0.001	0.014	13.049	1.428	1.428	0.000	0.000	0.000	0.000
259	A	260	PRO	0	-0.005	-0.023	16.252	0.077	0.077	0.000	0.000	0.000	0.000
260	A	261	GLY	0	-0.009	-0.019	16.544	-0.751	-0.751	0.000	0.000	0.000	0.000
261	A	262	GLY	0	0.043	0.033	16.219	-0.312	-0.312	0.000	0.000	0.000	0.000
262	A	263	VAL	0	0.058	0.019	16.837	0.799	0.799	0.000	0.000	0.000	0.000
263	A	264	GLY	0	-0.002	0.004	19.739	0.757	0.757	0.000	0.000	0.000	0.000
264	A	265	PRO	0	-0.035	-0.020	20.554	0.658	0.658	0.000	0.000	0.000	0.000
265	A	266	MET	0	0.050	0.033	20.597	0.463	0.463	0.000	0.000	0.000	0.000
266	A	267	THR	0	-0.015	0.026	23.312	0.456	0.456	0.000	0.000	0.000	0.000
267	A	268	VAL	0	-0.020	-0.013	25.932	0.426	0.426	0.000	0.000	0.000	0.000
268	A	269	ALA	0	0.005	0.000	25.636	0.359	0.359	0.000	0.000	0.000	0.000
269	A	270	THR	0	0.020	-0.002	26.037	0.199	0.199	0.000	0.000	0.000	0.000
270	A	271	LEU	0	0.023	0.018	28.582	0.288	0.288	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.050	-0.004	30.974	0.365	0.365	0.000	0.000	0.000	0.000
272	A	273	GLU	-1	-0.916	-0.969	28.172	-11.362	-11.362	0.000	0.000	0.000	0.000
273	A	274	ASN	0	-0.028	-0.033	31.829	0.206	0.206	0.000	0.000	0.000	0.000
274	A	275	THR	0	-0.022	-0.033	34.034	0.358	0.358	0.000	0.000	0.000	0.000
275	A	276	LEU	0	-0.009	-0.004	34.552	0.250	0.250	0.000	0.000	0.000	0.000
276	A	277	GLN	0	0.015	0.016	33.810	0.353	0.353	0.000	0.000	0.000	0.000
277	A	278	ALA	0	0.030	0.016	37.038	0.201	0.201	0.000	0.000	0.000	0.000
278	A	279	CYS	0	-0.074	-0.026	39.923	0.236	0.236	0.000	0.000	0.000	0.000
279	A	280	VAL	0	-0.020	-0.020	39.127	0.166	0.166	0.000	0.000	0.000	0.000
280	A	281	GLU	-1	-0.918	-0.955	37.213	-8.663	-8.663	0.000	0.000	0.000	0.000
281	A	282	TYR	0	-0.112	-0.069	37.717	0.141	0.141	0.000	0.000	0.000	0.000
282	A	283	HIS	0	-0.067	-0.045	42.838	0.313	0.313	0.000	0.000	0.000	0.000
283	A	284	ASP	-1	-0.860	-0.910	45.174	-6.684	-6.684	0.000	0.000	0.000	0.000
284	A	285	PRO	0	-0.002	0.020	44.686	-0.130	-0.130	0.000	0.000	0.000	0.000
285	A	286	GLN	0	-0.062	-0.050	44.879	0.180	0.180	0.000	0.000	0.000	0.000
286	A	287	ASP	-1	-0.933	-0.965	45.830	-7.029	-7.029	0.000	0.000	0.000	0.000
287	A	288	GLU	-2	-1.982	-1.980	45.739	-13.574	-13.574	0.000	0.000	0.000	0.000

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